# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sblta150414
_database_code_depnum_ccdc_archive 'CCDC 1957068'
loop_
_audit_author_name
_audit_author_address
'Lydia Karmazin'
;CNRS
France
;
_audit_update_record             
;
2019-10-01 deposited with the CCDC.	2020-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H36 Cl N2 Ru S, F6 P'
_chemical_formula_sum            'C26 H36 Cl F6 N2 P Ru S'
_chemical_formula_weight         690.12

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'
F F 0.0171 0.0103 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   18.3465(10)
_cell_length_b                   9.5046(3)
_cell_length_c                   18.6302(12)
_cell_angle_alpha                90
_cell_angle_beta                 115.491(2)
_cell_angle_gamma                90
_cell_volume                     2932.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    15608
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.809
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81264
_exptl_absorpt_correction_T_max  0.90401
_exptl_absorpt_process_details   'MULscanABS in PLATON (Spek, 2003)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26064
_diffrn_reflns_av_unetI/netI     0.1556
_diffrn_reflns_av_R_equivalents  0.1396
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.230
_diffrn_reflns_theta_max         27.456
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6703
_reflns_number_gt                3527
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0994P)²] where P=(Fo²+2Fc²)/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         6703
_refine_ls_number_parameters     351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1620
_refine_ls_R_factor_gt           0.0646
_refine_ls_wR_factor_ref         0.2089
_refine_ls_wR_factor_gt          0.1395
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8066(4) 0.0476(7) 0.0320(4) 0.0305(17) Uani 1 1 d . . . . .
C2 C 0.9218(5) -0.0487(10) 0.1204(5) 0.058(3) Uani 1 1 d . . . . .
H2 H 0.9593 -0.1174 0.1524 0.069 Uiso 1 1 calc R U . . .
C3 C 0.9367(4) 0.0887(8) 0.1205(6) 0.054(3) Uani 1 1 d . . . . .
H3 H 0.9854 0.1363 0.1527 0.065 Uiso 1 1 calc R U . . .
C4 C 0.8070(4) -0.2159(8) 0.0492(4) 0.042(2) Uani 1 1 d . . . . .
H4A H 0.7482 -0.2075 0.0327 0.050 Uiso 1 1 calc R U . . .
H4B H 0.8300 -0.2721 0.0988 0.050 Uiso 1 1 calc R U . . .
C5 C 0.8203(4) -0.2937(7) -0.0141(4) 0.0347(18) Uani 1 1 d . . . . .
C6 C 0.7556(5) -0.3601(7) -0.0761(5) 0.0384(19) Uani 1 1 d . . . . .
H6 H 0.7033 -0.3569 -0.0774 0.046 Uiso 1 1 calc R U . . .
C7 C 0.7670(6) -0.4296(7) -0.1351(5) 0.049(2) Uani 1 1 d . . . . .
H7 H 0.7218 -0.4719 -0.1771 0.058 Uiso 1 1 calc R U . . .
C8 C 0.8410(6) -0.4401(9) -0.1353(6) 0.059(3) Uani 1 1 d . . . . .
H8 H 0.8477 -0.4889 -0.1766 0.071 Uiso 1 1 calc R U . . .
C9 C 0.9057(6) -0.3781(10) -0.0743(6) 0.065(3) Uani 1 1 d . . . . .
H9 H 0.9578 -0.3847 -0.0733 0.077 Uiso 1 1 calc R U . . .
C10 C 0.8964(5) -0.3068(8) -0.0147(5) 0.050(2) Uani 1 1 d . . . . .
H10 H 0.9423 -0.2655 0.0269 0.059 Uiso 1 1 calc R U . . .
C11 C 0.8563(4) 0.2982(7) 0.0480(5) 0.0405(19) Uani 1 1 d . . . . .
H11A H 0.8342 0.3149 -0.0100 0.049 Uiso 1 1 calc R U . . .
H11B H 0.9097 0.3446 0.0736 0.049 Uiso 1 1 calc R U . . .
C12 C 0.8004(4) 0.3616(7) 0.0794(5) 0.0376(18) Uani 1 1 d . . . . .
H12A H 0.8065 0.4652 0.0822 0.045 Uiso 1 1 calc R U . . .
H12B H 0.8146 0.3261 0.1338 0.045 Uiso 1 1 calc R U . . .
C13 C 0.6471(5) 0.3474(8) 0.0829(5) 0.044(2) Uani 1 1 d . . . . .
C14 C 0.6853(6) 0.2642(10) 0.1591(5) 0.063(3) Uani 1 1 d . . . . .
H14A H 0.7378 0.3055 0.1935 0.095 Uiso 1 1 calc R U . . .
H14B H 0.6929 0.1665 0.1469 0.095 Uiso 1 1 calc R U . . .
H14C H 0.6501 0.2666 0.1864 0.095 Uiso 1 1 calc R U . . .
C15 C 0.6553(6) 0.5043(9) 0.0995(7) 0.074(3) Uani 1 1 d . . . . .
H15A H 0.6242 0.5304 0.1290 0.110 Uiso 1 1 calc R U . . .
H15B H 0.6347 0.5560 0.0491 0.110 Uiso 1 1 calc R U . . .
H15C H 0.7123 0.5279 0.1312 0.110 Uiso 1 1 calc R U . . .
C16 C 0.5591(5) 0.3084(9) 0.0336(5) 0.057(2) Uani 1 1 d . . . . .
H16A H 0.5551 0.2079 0.0209 0.085 Uiso 1 1 calc R U . . .
H16B H 0.5375 0.3632 -0.0158 0.085 Uiso 1 1 calc R U . . .
H16C H 0.5280 0.3291 0.0639 0.085 Uiso 1 1 calc R U . . .
C17 C 0.5638(4) 0.0430(7) -0.1464(4) 0.0341(18) Uani 1 1 d . . . . .
C18 C 0.5848(4) 0.1832(7) -0.1532(4) 0.0333(17) Uani 1 1 d . . . . .
H18 H 0.5487 0.2573 -0.1565 0.040 Uiso 1 1 calc R U . . .
C19 C 0.6599(4) 0.2144(7) -0.1549(4) 0.0313(17) Uani 1 1 d . . . . .
H19 H 0.6740 0.3099 -0.1572 0.038 Uiso 1 1 calc R U . . .
C20 C 0.7148(4) 0.1067(7) -0.1534(4) 0.0289(16) Uani 1 1 d . . . . .
C21 C 0.6921(4) -0.0348(7) -0.1459(4) 0.0329(17) Uani 1 1 d . . . . .
H21 H 0.7265 -0.1103 -0.1449 0.039 Uiso 1 1 calc R U . . .
C22 C 0.6201(4) -0.0638(7) -0.1399(4) 0.0338(18) Uani 1 1 d . . . . .
H22 H 0.6087 -0.1581 -0.1312 0.041 Uiso 1 1 calc R U . . .
C23 C 0.4869(4) 0.0098(9) -0.1393(5) 0.046(2) Uani 1 1 d . . . . .
H23A H 0.4543 0.0954 -0.1487 0.069 Uiso 1 1 calc R U . . .
H23B H 0.5001 -0.0258 -0.0857 0.069 Uiso 1 1 calc R U . . .
H23C H 0.4565 -0.0617 -0.1787 0.069 Uiso 1 1 calc R U . . .
C24 C 0.7892(4) 0.1461(8) -0.1645(4) 0.0389(18) Uani 1 1 d . . . . .
H24 H 0.8105 0.2365 -0.1357 0.047 Uiso 1 1 calc R U . . .
C25 C 0.7648(5) 0.1720(10) -0.2529(5) 0.058(2) Uani 1 1 d . . . . .
H25A H 0.7404 0.0864 -0.2830 0.087 Uiso 1 1 calc R U . . .
H25B H 0.8127 0.1970 -0.2607 0.087 Uiso 1 1 calc R U . . .
H25C H 0.7256 0.2491 -0.2716 0.087 Uiso 1 1 calc R U . . .
C26 C 0.8577(5) 0.0360(11) -0.1318(6) 0.071(3) Uani 1 1 d . . . . .
H26A H 0.8724 0.0196 -0.0753 0.106 Uiso 1 1 calc R U . . .
H26B H 0.9049 0.0710 -0.1381 0.106 Uiso 1 1 calc R U . . .
H26C H 0.8393 -0.0523 -0.1612 0.106 Uiso 1 1 calc R U . . .
N1 N 0.8427(4) -0.0755(6) 0.0660(4) 0.0364(15) Uani 1 1 d . . . . .
N2 N 0.8659(3) 0.1477(6) 0.0635(4) 0.0376(15) Uani 1 1 d . . . . .
F1 F 0.5538(3) 0.4510(5) 0.7355(3) 0.0586(14) Uani 1 1 d . . . . .
F2 F 0.4437(3) 0.5677(6) 0.6574(3) 0.0736(17) Uani 1 1 d . . . . .
F3 F 0.5542(3) 0.6866(5) 0.7371(3) 0.0738(16) Uani 1 1 d . . . . .
F4 F 1.0219(3) 0.5474(6) 0.3417(3) 0.0823(18) Uani 1 1 d . . . . .
F5 F 1.0916(4) 0.5467(11) 0.2745(4) 0.149(4) Uani 1 1 d . . . . .
F6 F 1.0000 0.3875(9) 0.2500 0.184(7) Uani 1 2 d S T P . .
F7 F 1.0000 0.7059(9) 0.2500 0.189(7) Uani 1 2 d S T P . .
P1 P 0.5000 0.5692(3) 0.7500 0.0342(7) Uani 1 2 d S T P . .
P2 P 1.0000 0.5479(3) 0.2500 0.0392(7) Uani 1 2 d S T P . .
S1 S 0.69683(11) 0.31597(18) 0.01494(11) 0.0338(5) Uani 1 1 d . . . . .
Cl1 Cl 0.64836(11) -0.03583(18) 0.04181(10) 0.0343(4) Uani 1 1 d . . . . .
Ru1 Ru 0.68822(3) 0.09166(5) -0.04715(3) 0.0261(2) Uani 1 1 d . . . . .


_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
C1 N1 1.360(9) . ?
C1 N2 1.373(9) . ?
C1 Ru1 2.075(7) . ?
C2 C3 1.334(11) . ?
C2 N1 1.389(9) . ?
C2 H2 0.9500 . ?
C3 N2 1.393(9) . ?
C3 H3 0.9500 . ?
C4 N1 1.460(9) . ?
C4 C5 1.497(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.400(10) . ?
C5 C10 1.408(11) . ?
C6 C7 1.373(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.365(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.374(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.372(12) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 N2 1.455(9) . ?
C11 C12 1.508(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 S1 1.810(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.510(11) . ?
C13 C15 1.517(11) . ?
C13 C16 1.520(10) . ?
C13 S1 1.875(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.407(9) . ?
C17 C22 1.416(10) . ?
C17 C23 1.506(10) . ?
C17 Ru1 2.283(7) . ?
C18 C19 1.425(9) . ?
C18 Ru1 2.244(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.427(9) . ?
C19 Ru1 2.183(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.433(9) . ?
C20 C24 1.514(9) . ?
C20 Ru1 2.237(7) . ?
C21 C22 1.399(10) . ?
C21 Ru1 2.224(7) . ?
C21 H21 0.9500 . ?
C22 Ru1 2.207(7) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.528(10) . ?
C24 C26 1.545(11) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
F1 P1 1.594(5) . ?
F2 P1 1.584(5) . ?
F3 P1 1.580(5) . ?
F4 P2 1.578(5) . ?
F5 P2 1.541(7) . ?
F6 P2 1.525(9) . ?
F7 P2 1.501(9) . ?
P1 F3 1.580(5) 2_656 ?
P1 F2 1.584(5) 2_656 ?
P1 F1 1.594(5) 2_656 ?
P2 F5 1.541(7) 2_755 ?
P2 F4 1.578(5) 2_755 ?
S1 Ru1 2.3982(18) . ?
Cl1 Ru1 2.4068(18) . ?

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 C1 N2 105.0(6) . . ?
N1 C1 Ru1 131.0(5) . . ?
N2 C1 Ru1 124.0(5) . . ?
C3 C2 N1 109.3(7) . . ?
C3 C2 H2 125.4 . . ?
N1 C2 H2 125.4 . . ?
C2 C3 N2 105.6(6) . . ?
C2 C3 H3 127.2 . . ?
N2 C3 H3 127.2 . . ?
N1 C4 C5 114.3(6) . . ?
N1 C4 H4A 108.7 . . ?
C5 C4 H4A 108.7 . . ?
N1 C4 H4B 108.7 . . ?
C5 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C6 C5 C10 116.4(7) . . ?
C6 C5 C4 120.4(7) . . ?
C10 C5 C4 123.3(7) . . ?
C7 C6 C5 120.8(8) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C6 122.1(8) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C7 C8 C9 118.2(9) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
C10 C9 C8 121.2(9) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C5 121.3(8) . . ?
C9 C10 H10 119.3 . . ?
C5 C10 H10 119.3 . . ?
N2 C11 C12 111.1(6) . . ?
N2 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
N2 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 S1 110.0(5) . . ?
C11 C12 H12A 109.7 . . ?
S1 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
S1 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C15 111.0(7) . . ?
C14 C13 C16 112.5(7) . . ?
C15 C13 C16 110.4(7) . . ?
C14 C13 S1 112.8(6) . . ?
C15 C13 S1 105.1(6) . . ?
C16 C13 S1 104.6(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 118.0(7) . . ?
C18 C17 C23 120.6(7) . . ?
C22 C17 C23 121.2(6) . . ?
C18 C17 Ru1 70.4(4) . . ?
C22 C17 Ru1 68.7(4) . . ?
C23 C17 Ru1 128.2(5) . . ?
C17 C18 C19 120.2(6) . . ?
C17 C18 Ru1 73.4(4) . . ?
C19 C18 Ru1 68.9(4) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
Ru1 C18 H18 130.3 . . ?
C18 C19 C20 122.1(6) . . ?
C18 C19 Ru1 73.6(4) . . ?
C20 C19 Ru1 73.2(4) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
Ru1 C19 H19 126.2 . . ?
C19 C20 C21 116.3(6) . . ?
C19 C20 C24 119.3(6) . . ?
C21 C20 C24 124.2(6) . . ?
C19 C20 Ru1 69.1(4) . . ?
C21 C20 Ru1 70.8(4) . . ?
C24 C20 Ru1 133.6(5) . . ?
C22 C21 C20 121.1(7) . . ?
C22 C21 Ru1 71.0(4) . . ?
C20 C21 Ru1 71.8(4) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
Ru1 C21 H21 130.5 . . ?
C21 C22 C17 122.0(6) . . ?
C21 C22 Ru1 72.2(4) . . ?
C17 C22 Ru1 74.5(4) . . ?
C21 C22 H22 119.0 . . ?
C17 C22 H22 119.0 . . ?
Ru1 C22 H22 126.2 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C25 108.9(6) . . ?
C20 C24 C26 114.0(6) . . ?
C25 C24 C26 110.2(7) . . ?
C20 C24 H24 107.8 . . ?
C25 C24 H24 107.8 . . ?
C26 C24 H24 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C1 N1 C2 109.2(6) . . ?
C1 N1 C4 127.1(6) . . ?
C2 N1 C4 123.7(6) . . ?
C1 N2 C3 110.8(6) . . ?
C1 N2 C11 126.2(6) . . ?
C3 N2 C11 122.7(6) . . ?
F3 P1 F3 90.1(4) . 2_656 ?
F3 P1 F2 90.0(3) . . ?
F3 P1 F2 90.8(3) 2_656 . ?
F3 P1 F2 90.8(3) . 2_656 ?
F3 P1 F2 90.0(3) 2_656 2_656 ?
F2 P1 F2 178.9(4) . 2_656 ?
F3 P1 F1 179.1(3) . 2_656 ?
F3 P1 F1 89.8(3) 2_656 2_656 ?
F2 P1 F1 91.0(3) . 2_656 ?
F2 P1 F1 88.3(3) 2_656 2_656 ?
F3 P1 F1 89.8(3) . . ?
F3 P1 F1 179.1(3) 2_656 . ?
F2 P1 F1 88.3(3) . . ?
F2 P1 F1 91.0(3) 2_656 . ?
F1 P1 F1 90.4(4) 2_656 . ?
F7 P2 F6 180.0 . . ?
F7 P2 F5 90.4(4) . 2_755 ?
F6 P2 F5 89.6(4) . 2_755 ?
F7 P2 F5 90.4(4) . . ?
F6 P2 F5 89.6(4) . . ?
F5 P2 F5 179.2(8) 2_755 . ?
F7 P2 F4 90.2(2) . . ?
F6 P2 F4 89.8(2) . . ?
F5 P2 F4 93.3(3) 2_755 . ?
F5 P2 F4 86.7(3) . . ?
F7 P2 F4 90.2(2) . 2_755 ?
F6 P2 F4 89.8(2) . 2_755 ?
F5 P2 F4 86.7(3) 2_755 2_755 ?
F5 P2 F4 93.3(3) . 2_755 ?
F4 P2 F4 179.7(5) . 2_755 ?
C12 S1 C13 101.0(4) . . ?
C12 S1 Ru1 111.5(2) . . ?
C13 S1 Ru1 121.1(2) . . ?
C1 Ru1 C19 121.5(3) . . ?
C1 Ru1 C22 119.2(3) . . ?
C19 Ru1 C22 78.9(3) . . ?
C1 Ru1 C21 94.7(3) . . ?
C19 Ru1 C21 66.9(3) . . ?
C22 Ru1 C21 36.8(3) . . ?
C1 Ru1 C20 94.7(3) . . ?
C19 Ru1 C20 37.6(2) . . ?
C22 Ru1 C20 67.4(3) . . ?
C21 Ru1 C20 37.5(2) . . ?
C1 Ru1 C18 159.0(3) . . ?
C19 Ru1 C18 37.5(2) . . ?
C22 Ru1 C18 65.9(3) . . ?
C21 Ru1 C18 78.3(3) . . ?
C20 Ru1 C18 67.7(3) . . ?
C1 Ru1 C17 155.6(3) . . ?
C19 Ru1 C17 66.7(3) . . ?
C22 Ru1 C17 36.7(3) . . ?
C21 Ru1 C17 66.2(3) . . ?
C20 Ru1 C17 79.6(3) . . ?
C18 Ru1 C17 36.2(2) . . ?
C1 Ru1 S1 90.3(2) . . ?
C19 Ru1 S1 84.77(19) . . ?
C22 Ru1 S1 150.50(19) . . ?
C21 Ru1 S1 149.39(18) . . ?
C20 Ru1 S1 112.07(17) . . ?
C18 Ru1 S1 86.26(18) . . ?
C17 Ru1 S1 113.96(19) . . ?
C1 Ru1 Cl1 86.8(2) . . ?
C19 Ru1 Cl1 151.65(19) . . ?
C22 Ru1 Cl1 88.0(2) . . ?
C21 Ru1 Cl1 115.13(18) . . ?
C20 Ru1 Cl1 152.59(17) . . ?
C18 Ru1 Cl1 114.13(19) . . ?
C17 Ru1 Cl1 87.82(19) . . ?
S1 Ru1 Cl1 95.27(7) . . ?

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 C2 C3 N2 -1.5(11) . . . . ?
N1 C4 C5 C6 -131.8(7) . . . . ?
N1 C4 C5 C10 49.3(9) . . . . ?
C10 C5 C6 C7 -2.1(10) . . . . ?
C4 C5 C6 C7 178.9(6) . . . . ?
C5 C6 C7 C8 1.4(11) . . . . ?
C6 C7 C8 C9 -0.2(12) . . . . ?
C7 C8 C9 C10 -0.3(13) . . . . ?
C8 C9 C10 C5 -0.4(13) . . . . ?
C6 C5 C10 C9 1.6(11) . . . . ?
C4 C5 C10 C9 -179.5(7) . . . . ?
N2 C11 C12 S1 -75.2(7) . . . . ?
C22 C17 C18 C19 1.3(10) . . . . ?
C23 C17 C18 C19 176.1(6) . . . . ?
Ru1 C17 C18 C19 52.6(6) . . . . ?
C22 C17 C18 Ru1 -51.3(6) . . . . ?
C23 C17 C18 Ru1 123.5(6) . . . . ?
C17 C18 C19 C20 2.7(10) . . . . ?
Ru1 C18 C19 C20 57.3(6) . . . . ?
C17 C18 C19 Ru1 -54.6(6) . . . . ?
C18 C19 C20 C21 -3.1(10) . . . . ?
Ru1 C19 C20 C21 54.4(5) . . . . ?
C18 C19 C20 C24 173.3(6) . . . . ?
Ru1 C19 C20 C24 -129.3(6) . . . . ?
C18 C19 C20 Ru1 -57.5(6) . . . . ?
C19 C20 C21 C22 -0.4(10) . . . . ?
C24 C20 C21 C22 -176.6(6) . . . . ?
Ru1 C20 C21 C22 53.1(6) . . . . ?
C19 C20 C21 Ru1 -53.6(5) . . . . ?
C24 C20 C21 Ru1 130.3(6) . . . . ?
C20 C21 C22 C17 4.4(11) . . . . ?
Ru1 C21 C22 C17 57.9(6) . . . . ?
C20 C21 C22 Ru1 -53.5(6) . . . . ?
C18 C17 C22 C21 -4.8(10) . . . . ?
C23 C17 C22 C21 -179.6(7) . . . . ?
Ru1 C17 C22 C21 -56.9(6) . . . . ?
C18 C17 C22 Ru1 52.0(6) . . . . ?
C23 C17 C22 Ru1 -122.7(6) . . . . ?
C19 C20 C24 C25 -77.9(8) . . . . ?
C21 C20 C24 C25 98.2(8) . . . . ?
Ru1 C20 C24 C25 -166.2(6) . . . . ?
C19 C20 C24 C26 158.6(7) . . . . ?
C21 C20 C24 C26 -25.4(10) . . . . ?
Ru1 C20 C24 C26 70.3(9) . . . . ?
N2 C1 N1 C2 2.8(9) . . . . ?
Ru1 C1 N1 C2 -174.9(6) . . . . ?
N2 C1 N1 C4 -176.2(7) . . . . ?
Ru1 C1 N1 C4 6.0(12) . . . . ?
C3 C2 N1 C1 -0.9(11) . . . . ?
C3 C2 N1 C4 178.2(8) . . . . ?
C5 C4 N1 C1 91.7(9) . . . . ?
C5 C4 N1 C2 -87.2(9) . . . . ?
N1 C1 N2 C3 -3.8(9) . . . . ?
Ru1 C1 N2 C3 174.1(6) . . . . ?
N1 C1 N2 C11 -177.4(7) . . . . ?
Ru1 C1 N2 C11 0.6(10) . . . . ?
C2 C3 N2 C1 3.4(11) . . . . ?
C2 C3 N2 C11 177.2(8) . . . . ?
C12 C11 N2 C1 65.2(10) . . . . ?
C12 C11 N2 C3 -107.6(8) . . . . ?
C11 C12 S1 C13 160.6(5) . . . . ?
C11 C12 S1 Ru1 30.6(6) . . . . ?
C14 C13 S1 C12 -56.3(6) . . . . ?
C15 C13 S1 C12 64.8(6) . . . . ?
C16 C13 S1 C12 -178.9(5) . . . . ?
C14 C13 S1 Ru1 67.2(6) . . . . ?
C15 C13 S1 Ru1 -171.7(5) . . . . ?
C16 C13 S1 Ru1 -55.4(6) . . . . ?

_refine_diff_density_max         0.928
_refine_diff_density_min         -1.970
_refine_diff_density_rms         0.318

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sblta151104
_database_code_depnum_ccdc_archive 'CCDC 1957070'
loop_
_audit_author_name
_audit_author_address
'Lydia Karmazin'
;CNRS
France
;
_audit_update_record             
;
2019-10-01 deposited with the CCDC.	2020-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H31 Br Cl N2 Ru S, F6 P'
_chemical_formula_sum            'C28 H31 Br Cl F6 N2 P Ru S'
_chemical_formula_weight         789.01

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'
F F 0.0171 0.0103 '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'
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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   10.3883(10)
_cell_length_b                   19.6463(19)
_cell_length_c                   14.7966(14)
_cell_angle_alpha                90
_cell_angle_beta                 95.526(2)
_cell_angle_gamma                90
_cell_volume                     3005.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8367
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      27.77

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.122
_shelx_estimated_absorpt_T_min   0.619
_shelx_estimated_absorpt_T_max   0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6500
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35513
_diffrn_reflns_av_unetI/netI     0.0856
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.728
_diffrn_reflns_theta_max         28.040
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13689
_reflns_number_gt                10058
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0917P)²+20.9429P] where P=(Fo²+2Fc²)/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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.55(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13689
_refine_ls_number_parameters     664
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0734
_refine_ls_wR_factor_ref         0.1906
_refine_ls_wR_factor_gt          0.1693
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0644(15) 0.0259(8) 0.7887(9) 0.024(3) Uani 1 1 d . . . . .
C2 C 0.0886(14) 0.1398(7) 0.8077(10) 0.024(3) Uani 1 1 d . . . . .
H2 H 0.0807 0.1873 0.7964 0.029 Uiso 1 1 calc R U . . .
C3 C 0.1581(15) 0.1086(8) 0.8777(9) 0.027(3) Uani 1 1 d . . . . .
H3 H 0.2098 0.1301 0.9259 0.033 Uiso 1 1 calc R U . . .
C4 C -0.0625(14) 0.1001(7) 0.6759(9) 0.024(3) Uani 1 1 d . . . . .
H4A H -0.1454 0.1151 0.6973 0.028 Uiso 1 1 calc R U . . .
H4B H -0.0790 0.0576 0.6410 0.028 Uiso 1 1 calc R U . . .
C5 C -0.0157(14) 0.1541(7) 0.6141(9) 0.020(3) Uani 1 1 d . . . . .
C6 C -0.0992(15) 0.2050(7) 0.5788(9) 0.025(3) Uani 1 1 d . . . . .
H6 H -0.1852 0.2071 0.5955 0.031 Uiso 1 1 calc R U . . .
C7 C -0.0563(17) 0.2534(8) 0.5185(11) 0.034(4) Uani 1 1 d . . . . .
H7 H -0.1112 0.2900 0.4978 0.041 Uiso 1 1 calc R U . . .
C8 C 0.066(2) 0.2479(9) 0.4892(11) 0.044(5) Uani 1 1 d . . . . .
H8 H 0.0911 0.2768 0.4427 0.053 Uiso 1 1 calc R U . . .
C9 C 0.1485(17) 0.2003(9) 0.5281(11) 0.036(4) Uani 1 1 d . . . . .
H9 H 0.2361 0.2010 0.5147 0.043 Uiso 1 1 calc R U . . .
C10 C 0.1101(15) 0.1513(8) 0.5860(10) 0.030(3) Uani 1 1 d . . . . .
H10 H 0.1677 0.1159 0.6069 0.036 Uiso 1 1 calc R U . . .
C11 C 0.2057(15) -0.0126(9) 0.9260(9) 0.028(2) Uani 1 1 d . . . . .
H11A H 0.1403 -0.0434 0.9482 0.033 Uiso 1 1 calc R U . . .
H11B H 0.2536 0.0094 0.9792 0.033 Uiso 1 1 calc R U . . .
C12 C 0.2991(15) -0.0535(8) 0.8740(9) 0.028(2) Uani 1 1 d . . . . .
H12A H 0.3624 -0.0776 0.9170 0.033 Uiso 1 1 calc R U . . .
H12B H 0.3471 -0.0228 0.8361 0.033 Uiso 1 1 calc R U . . .
C13 C 0.3037(13) -0.1280(7) 0.7128(9) 0.021(3) Uani 1 1 d . . . . .
C14 C 0.3712(13) -0.0757(7) 0.6734(9) 0.021(3) Uani 1 1 d . . . . .
H14 H 0.3677 -0.0303 0.6953 0.026 Uiso 1 1 calc R U . . .
C15 C 0.4429(14) -0.0913(8) 0.6019(9) 0.026(3) Uani 1 1 d . . . . .
H15 H 0.4882 -0.0563 0.5740 0.031 Uiso 1 1 calc R U . . .
C16 C 0.4488(14) -0.1557(9) 0.5720(11) 0.033(4) Uani 1 1 d . . . . .
C17 C 0.3823(16) -0.2092(8) 0.6097(11) 0.035(4) Uani 1 1 d . . . . .
H17 H 0.3853 -0.2542 0.5866 0.042 Uiso 1 1 calc R U . . .
C18 C 0.3113(15) -0.1936(8) 0.6825(10) 0.027(3) Uani 1 1 d . . . . .
H18 H 0.2679 -0.2289 0.7114 0.032 Uiso 1 1 calc R U . . .
C19 C -0.1264(16) -0.1573(9) 0.6944(11) 0.028(4) Uani 1 1 d . . . . .
C20 C -0.1951(18) -0.0927(8) 0.6803(11) 0.030(4) Uani 1 1 d . . . . .
H20 H -0.2295 -0.0803 0.6207 0.037 Uiso 1 1 calc R U . . .
C21 C -0.2109(15) -0.0496(8) 0.7514(10) 0.023(3) Uani 1 1 d . . . . .
H21 H -0.2586 -0.0088 0.7394 0.028 Uiso 1 1 calc R U . . .
C22 C -0.1592(13) -0.0630(8) 0.8425(9) 0.020(3) Uani 1 1 d . . . . .
C23 C -0.0891(15) -0.1254(7) 0.8561(9) 0.023(3) Uani 1 1 d . . . . .
H23 H -0.0491 -0.1360 0.9148 0.028 Uiso 1 1 calc R U . . .
C24 C -0.0781(16) -0.1714(8) 0.7845(10) 0.026(3) Uani 1 1 d . . . . .
H24 H -0.0363 -0.2138 0.7976 0.031 Uiso 1 1 calc R U . . .
C25 C -0.1077(19) -0.2037(9) 0.6163(12) 0.040(4) Uani 1 1 d . . . . .
H25A H -0.0452 -0.2393 0.6362 0.060 Uiso 1 1 calc R U . . .
H25B H -0.0751 -0.1774 0.5670 0.060 Uiso 1 1 calc R U . . .
H25C H -0.1905 -0.2247 0.5946 0.060 Uiso 1 1 calc R U . . .
C26 C -0.1808(15) -0.0184(8) 0.9229(9) 0.027(3) Uani 1 1 d . . . . .
H26 H -0.1067 -0.0247 0.9705 0.032 Uiso 1 1 calc R U . . .
C27 C -0.1932(17) 0.0549(8) 0.9011(10) 0.035(4) Uani 1 1 d . . . . .
H27A H -0.1157 0.0704 0.8743 0.052 Uiso 1 1 calc R U . . .
H27B H -0.2028 0.0806 0.9567 0.052 Uiso 1 1 calc R U . . .
H27C H -0.2694 0.0622 0.8577 0.052 Uiso 1 1 calc R U . . .
C28 C -0.3032(8) -0.0432(4) 0.9602(5) 0.071(7) Uani 1 1 d . . . . .
H28A H -0.2949 -0.0918 0.9747 0.107 Uiso 1 1 calc R U . . .
H28B H -0.3770 -0.0362 0.9147 0.107 Uiso 1 1 calc R U . . .
H28C H -0.3169 -0.0176 1.0154 0.107 Uiso 1 1 calc R U . . .
C29 C 0.3983(8) 0.4026(4) 0.6428(5) 0.055(3) Uani 1 1 d R . . . .
N3 N 0.3122(8) 0.3625(4) 0.6895(5) 0.049(3) Uani 1 1 d R . . . .
C30 C 0.1884(8) 0.3651(4) 0.6397(5) 0.055(3) Uani 1 1 d R . . . .
H30 H 0.1125 0.3429 0.6554 0.066 Uiso 1 1 calc R U . . .
C31 C 0.1981(8) 0.4067(4) 0.5622(5) 0.055(3) Uani 1 1 d R . . . .
H31 H 0.1297 0.4172 0.5169 0.066 Uiso 1 1 calc R U . . .
N4 N 0.3278(8) 0.4299(4) 0.5641(5) 0.049(3) Uani 1 1 d R . . . .
C32 C 0.341(2) 0.3264(11) 0.7744(12) 0.051(5) Uani 1 1 d . . . . .
H32A H 0.4297 0.3383 0.8002 0.061 Uiso 1 1 calc R U . . .
H32B H 0.3393 0.2768 0.7622 0.061 Uiso 1 1 calc R U . . .
C33 C 0.2472(12) 0.3424(7) 0.8437(7) 0.054(2) Uani 1 1 d G . . . .
C34 C 0.2353(12) 0.2920(6) 0.9083(8) 0.054(2) Uani 1 1 d G . . . .
H34 H 0.2807 0.2503 0.9048 0.065 Uiso 1 1 calc R U . . .
C35 C 0.1570(13) 0.3027(6) 0.9780(7) 0.054(2) Uani 1 1 d G . . . .
H35 H 0.1488 0.2682 1.0222 0.065 Uiso 1 1 calc R U . . .
C36 C 0.0906(12) 0.3638(7) 0.9831(7) 0.054(2) Uani 1 1 d G . . . .
H36 H 0.0370 0.3711 1.0308 0.065 Uiso 1 1 calc R U . . .
C37 C 0.1025(12) 0.4142(6) 0.9185(9) 0.054(2) Uani 1 1 d G . . . .
H37 H 0.0571 0.4559 0.9221 0.065 Uiso 1 1 calc R U . . .
C38 C 0.1808(13) 0.4035(6) 0.8488(8) 0.054(2) Uani 1 1 d G . . . .
H38 H 0.1889 0.4379 0.8047 0.065 Uiso 1 1 calc R U . . .
C39 C 0.3694(19) 0.4780(9) 0.5034(10) 0.036(4) Uani 1 1 d . . . . .
H39A H 0.2987 0.4869 0.4551 0.043 Uiso 1 1 calc R U . . .
H39B H 0.4437 0.4593 0.4744 0.043 Uiso 1 1 calc R U . . .
C40 C 0.4072(17) 0.5412(10) 0.5481(10) 0.038(4) Uani 1 1 d . . . . .
H40A H 0.3373 0.5551 0.5853 0.045 Uiso 1 1 calc R U . . .
H40B H 0.4130 0.5764 0.5009 0.045 Uiso 1 1 calc R U . . .
C41 C 0.5368(18) 0.6050(9) 0.6957(13) 0.040(4) Uani 1 1 d . . . . .
C42 C 0.4290(19) 0.6148(10) 0.7459(13) 0.045(4) Uani 1 1 d . . . . .
H42 H 0.3552 0.5866 0.7337 0.054 Uiso 1 1 calc R U . . .
C43 C 0.4285(19) 0.6642(9) 0.8120(12) 0.040(4) Uani 1 1 d . . . . .
H43 H 0.3557 0.6686 0.8458 0.048 Uiso 1 1 calc R U . . .
C44 C 0.531(2) 0.7065(9) 0.8292(13) 0.052(5) Uani 1 1 d . . . . .
C45 C 0.6417(18) 0.7024(10) 0.7862(15) 0.049(5) Uani 1 1 d . . . . .
H45 H 0.7113 0.7336 0.7972 0.058 Uiso 1 1 calc R U . . .
C46 C 0.644(2) 0.6450(14) 0.7208(18) 0.073(7) Uani 1 1 d . . . . .
H46 H 0.7219 0.6353 0.6951 0.087 Uiso 1 1 calc R U . . .
C47 C 0.7363(17) 0.4166(9) 0.5824(11) 0.032(4) Uani 1 1 d . . . . .
C48 C 0.6600(17) 0.3555(8) 0.5885(10) 0.031(4) Uani 1 1 d . . . . .
H48 H 0.6148 0.3373 0.5350 0.037 Uiso 1 1 calc R U . . .
C49 C 0.6511(16) 0.3225(8) 0.6716(10) 0.028(3) Uani 1 1 d . . . . .
H49 H 0.6002 0.2824 0.6731 0.033 Uiso 1 1 calc R U . . .
C50 C 0.7152(15) 0.3471(8) 0.7525(11) 0.023(3) Uani 1 1 d . . . . .
C51 C 0.7869(15) 0.4086(8) 0.7468(11) 0.024(3) Uani 1 1 d . . . . .
H51 H 0.8302 0.4274 0.8005 0.029 Uiso 1 1 calc R U . . .
C52 C 0.7950(17) 0.4416(10) 0.6643(12) 0.037(4) Uani 1 1 d . . . . .
H52 H 0.8425 0.4829 0.6638 0.044 Uiso 1 1 calc R U . . .
C53 C 0.749(2) 0.4482(10) 0.4914(12) 0.046(5) Uani 1 1 d . . . . .
H53A H 0.7623 0.4973 0.4987 0.069 Uiso 1 1 calc R U . . .
H53B H 0.6697 0.4399 0.4514 0.069 Uiso 1 1 calc R U . . .
H53C H 0.8228 0.4280 0.4647 0.069 Uiso 1 1 calc R U . . .
C54 C 0.7161(18) 0.3063(8) 0.8400(11) 0.033(4) Uani 1 1 d . . . . .
H54 H 0.6320 0.2813 0.8381 0.040 Uiso 1 1 calc R U . . .
C55 C 0.8202(18) 0.2550(9) 0.8406(14) 0.045(4) Uani 1 1 d . . . . .
H55A H 0.7954 0.2197 0.7955 0.067 Uiso 1 1 calc R U . . .
H55B H 0.8342 0.2343 0.9010 0.067 Uiso 1 1 calc R U . . .
H55C H 0.9002 0.2770 0.8258 0.067 Uiso 1 1 calc R U . . .
C56 C 0.730(2) 0.3485(9) 0.9278(11) 0.044(5) Uani 1 1 d . . . . .
H56A H 0.7430 0.3180 0.9803 0.066 Uiso 1 1 calc R U . . .
H56B H 0.6521 0.3757 0.9319 0.066 Uiso 1 1 calc R U . . .
H56C H 0.8052 0.3788 0.9273 0.066 Uiso 1 1 calc R U . . .
N1 N 0.0305(11) 0.0860(6) 0.7553(8) 0.021(3) Uani 1 1 d . . . . .
N2 N 0.1400(11) 0.0404(6) 0.8660(7) 0.019(2) Uani 1 1 d . . . . .
F1 F -0.0497(11) 0.3434(6) 0.3134(8) 0.057(3) Uani 1 1 d . . . . .
F2 F 0.1159(11) 0.3323(7) 0.2244(9) 0.069(4) Uani 1 1 d . . . . .
F3 F -0.0641(10) 0.3899(6) 0.1727(7) 0.049(3) Uani 1 1 d . . . . .
F4 F 0.1195(12) 0.4457(7) 0.2098(9) 0.066(4) Uani 1 1 d . . . . .
F5 F -0.0417(14) 0.4548(6) 0.2980(8) 0.065(4) Uani 1 1 d . . . . .
F6 F 0.1402(11) 0.4003(6) 0.3490(7) 0.050(3) Uani 1 1 d . . . . .
F7 F 0.4149(13) 0.8099(7) 0.1595(11) 0.080(4) Uani 1 1 d . . . . .
F8 F 0.3999(18) 0.9076(8) 0.2333(10) 0.098(6) Uani 1 1 d . . . . .
F9 F 0.4119(13) 0.9113(7) 0.0892(9) 0.072(4) Uani 1 1 d . . . . .
F10 F 0.5796(14) 0.9436(6) 0.1803(12) 0.083(5) Uani 1 1 d . . . . .
F11 F 0.5963(16) 0.8459(8) 0.1109(10) 0.086(5) Uani 1 1 d . . . . .
F12 F 0.5788(14) 0.8436(7) 0.2577(7) 0.070(4) Uani 1 1 d . . . . .
P1 P 0.0385(4) 0.3937(2) 0.2612(3) 0.0287(9) Uani 1 1 d . . . . .
P2 P 0.4952(4) 0.8774(2) 0.1732(3) 0.0270(8) Uani 1 1 d . . . . .
S1 S 0.2057(3) -0.11430(17) 0.8030(2) 0.0185(7) Uani 1 1 d . . . . .
S2 S 0.5535(5) 0.5411(2) 0.6184(3) 0.0386(10) Uani 1 1 d . . . . .
Cl1 Cl 0.0690(4) -0.0466(2) 0.6039(2) 0.0254(8) Uani 1 1 d . . . . .
Cl2 Cl 0.5118(4) 0.4684(2) 0.8214(2) 0.0299(9) Uani 1 1 d . . . . .
Br1 Br 0.5396(2) -0.17468(13) 0.46987(15) 0.0614(6) Uani 1 1 d . . . . .
Br2 Br 0.5239(3) 0.77671(12) 0.91619(16) 0.0668(7) Uani 1 1 d . . . . .
Ru1 Ru -0.00107(8) -0.06924(5) 0.75049(6) 0.0164(2) Uani 1 1 d . . . . .
Ru2 Ru 0.58641(9) 0.42942(6) 0.68248(6) 0.0219(3) Uani 1 1 d . . . . .


_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
C1 N1 1.315(19) . ?
C1 N2 1.354(17) . ?
C1 Ru1 2.050(15) . ?
C2 C3 1.35(2) . ?
C2 N1 1.411(18) . ?
C2 H2 0.9500 . ?
C3 N2 1.361(19) . ?
C3 H3 0.9500 . ?
C4 N1 1.473(17) . ?
C4 C5 1.511(19) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.393(19) . ?
C5 C10 1.41(2) . ?
C6 C7 1.41(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.38(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.36(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.37(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 N2 1.491(19) . ?
C11 C12 1.52(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 S1 1.809(15) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.37(2) . ?
C13 C14 1.402(18) . ?
C13 S1 1.775(14) . ?
C14 C15 1.385(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.35(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.40(2) . ?
C16 Br1 1.893(14) . ?
C17 C18 1.40(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.41(2) . ?
C19 C20 1.46(2) . ?
C19 C25 1.50(2) . ?
C19 Ru1 2.274(16) . ?
C20 C21 1.37(2) . ?
C20 Ru1 2.225(18) . ?
C20 H20 0.9500 . ?
C21 C22 1.43(2) . ?
C21 Ru1 2.215(16) . ?
C21 H21 0.9500 . ?
C22 C23 1.43(2) . ?
C22 C26 1.510(19) . ?
C22 Ru1 2.236(13) . ?
C23 C24 1.40(2) . ?
C23 Ru1 2.184(13) . ?
C23 H23 0.9500 . ?
C24 Ru1 2.236(15) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.48(2) . ?
C26 C28 1.515(17) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N3 1.4200 . ?
C29 N4 1.4200 . ?
C29 Ru2 2.054(8) . ?
N3 C30 1.4200 . ?
N3 C32 1.45(2) . ?
C30 C31 1.4200 . ?
C30 H30 0.9500 . ?
C31 N4 1.4200 . ?
C31 H31 0.9500 . ?
N4 C39 1.40(2) . ?
C32 C33 1.52(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 C37 1.3900 . ?
C36 H36 0.9500 . ?
C37 C38 1.3900 . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.44(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 S2 1.758(16) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C46 1.38(3) . ?
C41 C42 1.41(3) . ?
C41 S2 1.72(2) . ?
C42 C43 1.38(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.35(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.37(3) . ?
C44 Br2 1.893(19) . ?
C45 C46 1.49(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.39(3) . ?
C47 C48 1.45(2) . ?
C47 C53 1.50(2) . ?
C47 Ru2 2.265(15) . ?
C48 C49 1.40(2) . ?
C48 Ru2 2.198(14) . ?
C48 H48 0.9500 . ?
C49 C50 1.40(2) . ?
C49 Ru2 2.216(16) . ?
C49 H49 0.9500 . ?
C50 C51 1.43(2) . ?
C50 C54 1.52(2) . ?
C50 Ru2 2.283(15) . ?
C51 C52 1.39(2) . ?
C51 Ru2 2.243(15) . ?
C51 H51 0.9500 . ?
C52 Ru2 2.222(18) . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.48(2) . ?
C54 C56 1.54(2) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
F1 P1 1.596(11) . ?
F2 P1 1.575(11) . ?
F3 P1 1.609(10) . ?
F4 P1 1.567(12) . ?
F5 P1 1.588(12) . ?
F6 P1 1.599(11) . ?
F7 P2 1.570(13) . ?
F8 P2 1.513(13) . ?
F9 P2 1.591(11) . ?
F10 P2 1.566(13) . ?
F11 P2 1.589(13) . ?
F12 P2 1.597(10) . ?
S1 Ru1 2.384(3) . ?
S2 Ru2 2.401(5) . ?
Cl1 Ru1 2.395(3) . ?
Cl2 Ru2 2.392(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
_geom_angle_publ_flag
N1 C1 N2 103.9(12) . . ?
N1 C1 Ru1 130.3(10) . . ?
N2 C1 Ru1 125.1(11) . . ?
C3 C2 N1 104.5(12) . . ?
C3 C2 H2 127.7 . . ?
N1 C2 H2 127.7 . . ?
C2 C3 N2 106.9(12) . . ?
C2 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
N1 C4 C5 113.0(12) . . ?
N1 C4 H4A 109.0 . . ?
C5 C4 H4A 109.0 . . ?
N1 C4 H4B 109.0 . . ?
C5 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C6 C5 C10 118.6(13) . . ?
C6 C5 C4 120.4(13) . . ?
C10 C5 C4 120.8(13) . . ?
C5 C6 C7 120.0(14) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 120.2(16) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C9 C8 C7 118.9(16) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 122.3(17) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C9 C10 C5 119.3(15) . . ?
C9 C10 H10 120.3 . . ?
C5 C10 H10 120.3 . . ?
N2 C11 C12 110.2(11) . . ?
N2 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
N2 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 S1 108.0(11) . . ?
C11 C12 H12A 110.1 . . ?
S1 C12 H12A 110.1 . . ?
C11 C12 H12B 110.1 . . ?
S1 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
C18 C13 C14 120.4(13) . . ?
C18 C13 S1 116.3(10) . . ?
C14 C13 S1 123.2(11) . . ?
C15 C14 C13 118.9(13) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C16 C15 C14 120.3(13) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 122.3(13) . . ?
C15 C16 Br1 119.3(11) . . ?
C17 C16 Br1 118.2(12) . . ?
C18 C17 C16 117.4(14) . . ?
C18 C17 H17 121.3 . . ?
C16 C17 H17 121.3 . . ?
C13 C18 C17 120.6(14) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C24 C19 C20 115.5(14) . . ?
C24 C19 C25 123.5(16) . . ?
C20 C19 C25 121.0(15) . . ?
C24 C19 Ru1 70.4(9) . . ?
C20 C19 Ru1 69.3(9) . . ?
C25 C19 Ru1 129.2(11) . . ?
C21 C20 C19 121.2(14) . . ?
C21 C20 Ru1 71.6(10) . . ?
C19 C20 Ru1 72.8(9) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
Ru1 C20 H20 128.5 . . ?
C20 C21 C22 123.3(15) . . ?
C20 C21 Ru1 72.4(10) . . ?
C22 C21 Ru1 72.1(8) . . ?
C20 C21 H21 118.4 . . ?
C22 C21 H21 118.4 . . ?
Ru1 C21 H21 129.9 . . ?
C21 C22 C23 115.5(13) . . ?
C21 C22 C26 124.4(14) . . ?
C23 C22 C26 119.9(13) . . ?
C21 C22 Ru1 70.5(8) . . ?
C23 C22 Ru1 69.2(8) . . ?
C26 C22 Ru1 133.2(10) . . ?
C24 C23 C22 121.6(13) . . ?
C24 C23 Ru1 73.5(8) . . ?
C22 C23 Ru1 73.1(8) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
Ru1 C23 H23 126.0 . . ?
C23 C24 C19 122.7(14) . . ?
C23 C24 Ru1 69.5(8) . . ?
C19 C24 Ru1 73.3(9) . . ?
C23 C24 H24 118.6 . . ?
C19 C24 H24 118.6 . . ?
Ru1 C24 H24 131.7 . . ?
C19 C25 H25A 109.5 . . ?
C19 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C19 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C22 114.2(12) . . ?
C27 C26 C28 109.5(12) . . ?
C22 C26 C28 107.1(11) . . ?
C27 C26 H26 108.6 . . ?
C22 C26 H26 108.6 . . ?
C28 C26 H26 108.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 N4 108.0 . . ?
N3 C29 Ru2 129.0(2) . . ?
N4 C29 Ru2 122.6(2) . . ?
C30 N3 C29 108.0 . . ?
C30 N3 C32 124.7(10) . . ?
C29 N3 C32 127.3(10) . . ?
N3 C30 C31 108.0 . . ?
N3 C30 H30 126.0 . . ?
C31 C30 H30 126.0 . . ?
N4 C31 C30 108.0 . . ?
N4 C31 H31 126.0 . . ?
C30 C31 H31 126.0 . . ?
C39 N4 C31 123.7(8) . . ?
C39 N4 C29 127.9(8) . . ?
C31 N4 C29 108.0 . . ?
N3 C32 C33 113.0(14) . . ?
N3 C32 H32A 109.0 . . ?
C33 C32 H32A 109.0 . . ?
N3 C32 H32B 109.0 . . ?
C33 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C34 C33 C38 120.0 . . ?
C34 C33 C32 115.0(11) . . ?
C38 C33 C32 124.9(11) . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C33 120.0 . . ?
C37 C38 H38 120.0 . . ?
C33 C38 H38 120.0 . . ?
N4 C39 C40 112.0(13) . . ?
N4 C39 H39A 109.2 . . ?
C40 C39 H39A 109.2 . . ?
N4 C39 H39B 109.2 . . ?
C40 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 S2 116.9(15) . . ?
C39 C40 H40A 108.1 . . ?
S2 C40 H40A 108.1 . . ?
C39 C40 H40B 108.1 . . ?
S2 C40 H40B 108.1 . . ?
H40A C40 H40B 107.3 . . ?
C46 C41 C42 116.0(19) . . ?
C46 C41 S2 117.7(16) . . ?
C42 C41 S2 125.7(15) . . ?
C43 C42 C41 121.7(18) . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C44 C43 C42 120.6(17) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 123.8(18) . . ?
C43 C44 Br2 119.7(16) . . ?
C45 C44 Br2 116.4(16) . . ?
C44 C45 C46 114.2(18) . . ?
C44 C45 H45 122.9 . . ?
C46 C45 H45 122.9 . . ?
C41 C46 C45 123.1(19) . . ?
C41 C46 H46 118.5 . . ?
C45 C46 H46 118.5 . . ?
C52 C47 C48 115.7(15) . . ?
C52 C47 C53 124.5(17) . . ?
C48 C47 C53 119.8(16) . . ?
C52 C47 Ru2 70.3(10) . . ?
C48 C47 Ru2 68.6(8) . . ?
C53 C47 Ru2 131.7(13) . . ?
C49 C48 C47 121.5(15) . . ?
C49 C48 Ru2 72.2(9) . . ?
C47 C48 Ru2 73.6(8) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
Ru2 C48 H48 127.0 . . ?
C50 C49 C48 121.7(15) . . ?
C50 C49 Ru2 74.6(9) . . ?
C48 C49 Ru2 70.8(9) . . ?
C50 C49 H49 119.2 . . ?
C48 C49 H49 119.2 . . ?
Ru2 C49 H49 127.6 . . ?
C49 C50 C51 116.8(14) . . ?
C49 C50 C54 120.6(14) . . ?
C51 C50 C54 122.4(14) . . ?
C49 C50 Ru2 69.3(9) . . ?
C51 C50 Ru2 70.1(8) . . ?
C54 C50 Ru2 135.6(11) . . ?
C52 C51 C50 121.5(16) . . ?
C52 C51 Ru2 71.0(10) . . ?
C50 C51 Ru2 73.2(9) . . ?
C52 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
Ru2 C51 H51 129.0 . . ?
C51 C52 C47 122.8(17) . . ?
C51 C52 Ru2 72.7(10) . . ?
C47 C52 Ru2 73.6(10) . . ?
C51 C52 H52 118.6 . . ?
C47 C52 H52 118.6 . . ?
Ru2 C52 H52 127.3 . . ?
C47 C53 H53A 109.5 . . ?
C47 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C47 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C50 108.0(15) . . ?
C55 C54 C56 110.6(15) . . ?
C50 C54 C56 115.3(13) . . ?
C55 C54 H54 107.6 . . ?
C50 C54 H54 107.6 . . ?
C56 C54 H54 107.6 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C1 N1 C2 112.4(12) . . ?
C1 N1 C4 126.8(12) . . ?
C2 N1 C4 120.7(12) . . ?
C1 N2 C3 112.2(12) . . ?
C1 N2 C11 123.4(13) . . ?
C3 N2 C11 124.2(12) . . ?
F4 P1 F2 90.9(8) . . ?
F4 P1 F5 89.8(8) . . ?
F2 P1 F5 179.0(8) . . ?
F4 P1 F1 177.1(8) . . ?
F2 P1 F1 91.7(8) . . ?
F5 P1 F1 87.6(7) . . ?
F4 P1 F6 89.9(7) . . ?
F2 P1 F6 91.4(7) . . ?
F5 P1 F6 89.3(7) . . ?
F1 P1 F6 91.3(7) . . ?
F4 P1 F3 88.8(7) . . ?
F2 P1 F3 90.2(6) . . ?
F5 P1 F3 89.2(6) . . ?
F1 P1 F3 89.9(6) . . ?
F6 P1 F3 178.0(7) . . ?
F8 P2 F10 91.7(10) . . ?
F8 P2 F7 92.2(10) . . ?
F10 P2 F7 175.8(10) . . ?
F8 P2 F11 179.4(11) . . ?
F10 P2 F11 88.0(9) . . ?
F7 P2 F11 88.1(9) . . ?
F8 P2 F9 87.6(9) . . ?
F10 P2 F9 87.9(7) . . ?
F7 P2 F9 90.6(7) . . ?
F11 P2 F9 92.9(9) . . ?
F8 P2 F12 92.3(8) . . ?
F10 P2 F12 91.9(8) . . ?
F7 P2 F12 89.5(7) . . ?
F11 P2 F12 87.2(8) . . ?
F9 P2 F12 179.8(8) . . ?
C13 S1 C12 102.8(7) . . ?
C13 S1 Ru1 112.0(4) . . ?
C12 S1 Ru1 111.1(5) . . ?
C41 S2 C40 104.8(9) . . ?
C41 S2 Ru2 115.2(6) . . ?
C40 S2 Ru2 108.5(7) . . ?
C1 Ru1 C23 114.5(5) . . ?
C1 Ru1 C21 98.0(6) . . ?
C23 Ru1 C21 66.6(6) . . ?
C1 Ru1 C20 125.4(6) . . ?
C23 Ru1 C20 78.8(6) . . ?
C21 Ru1 C20 36.0(6) . . ?
C1 Ru1 C24 150.8(5) . . ?
C23 Ru1 C24 37.0(5) . . ?
C21 Ru1 C24 77.4(6) . . ?
C20 Ru1 C24 65.9(6) . . ?
C1 Ru1 C22 91.5(6) . . ?
C23 Ru1 C22 37.7(6) . . ?
C21 Ru1 C22 37.4(5) . . ?
C20 Ru1 C22 67.1(5) . . ?
C24 Ru1 C22 67.2(6) . . ?
C1 Ru1 C19 163.3(6) . . ?
C23 Ru1 C19 67.2(6) . . ?
C21 Ru1 C19 66.8(6) . . ?
C20 Ru1 C19 37.9(6) . . ?
C24 Ru1 C19 36.3(6) . . ?
C22 Ru1 C19 80.5(5) . . ?
C1 Ru1 S1 89.1(4) . . ?
C23 Ru1 S1 90.3(4) . . ?
C21 Ru1 S1 156.8(4) . . ?
C20 Ru1 S1 145.4(4) . . ?
C24 Ru1 S1 85.7(4) . . ?
C22 Ru1 S1 120.9(4) . . ?
C19 Ru1 S1 107.6(4) . . ?
C1 Ru1 Cl1 87.6(4) . . ?
C23 Ru1 Cl1 157.9(4) . . ?
C21 Ru1 Cl1 111.0(4) . . ?
C20 Ru1 Cl1 87.5(4) . . ?
C24 Ru1 Cl1 121.2(4) . . ?
C22 Ru1 Cl1 147.8(4) . . ?
C19 Ru1 Cl1 91.4(4) . . ?
S1 Ru1 Cl1 91.23(12) . . ?
C29 Ru2 C48 91.7(5) . . ?
C29 Ru2 C49 91.3(5) . . ?
C48 Ru2 C49 37.0(6) . . ?
C29 Ru2 C52 154.8(5) . . ?
C48 Ru2 C52 65.9(7) . . ?
C49 Ru2 C52 77.7(7) . . ?
C29 Ru2 C51 153.3(5) . . ?
C48 Ru2 C51 77.4(6) . . ?
C49 Ru2 C51 65.3(6) . . ?
C52 Ru2 C51 36.3(6) . . ?
C29 Ru2 C47 118.7(5) . . ?
C48 Ru2 C47 37.8(6) . . ?
C49 Ru2 C47 67.3(6) . . ?
C52 Ru2 C47 36.2(6) . . ?
C51 Ru2 C47 65.7(6) . . ?
C29 Ru2 C50 116.6(5) . . ?
C48 Ru2 C50 66.1(6) . . ?
C49 Ru2 C50 36.2(5) . . ?
C52 Ru2 C50 66.1(6) . . ?
C51 Ru2 C50 36.7(6) . . ?
C47 Ru2 C50 78.9(6) . . ?
C29 Ru2 Cl2 87.1(2) . . ?
C48 Ru2 Cl2 156.4(5) . . ?
C49 Ru2 Cl2 119.5(4) . . ?
C52 Ru2 Cl2 118.0(5) . . ?
C51 Ru2 Cl2 93.3(4) . . ?
C47 Ru2 Cl2 153.9(5) . . ?
C50 Ru2 Cl2 93.5(4) . . ?
C29 Ru2 S2 91.5(3) . . ?
C48 Ru2 S2 113.5(5) . . ?
C49 Ru2 S2 150.5(4) . . ?
C52 Ru2 S2 87.6(5) . . ?
C51 Ru2 S2 115.2(4) . . ?
C47 Ru2 S2 85.7(5) . . ?
C50 Ru2 S2 151.8(4) . . ?
Cl2 Ru2 S2 90.04(15) . . ?

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 C2 C3 N2 -0.3(16) . . . . ?
N1 C4 C5 C6 -136.2(13) . . . . ?
N1 C4 C5 C10 48.1(17) . . . . ?
C10 C5 C6 C7 -2(2) . . . . ?
C4 C5 C6 C7 -177.5(13) . . . . ?
C5 C6 C7 C8 4(2) . . . . ?
C6 C7 C8 C9 -8(2) . . . . ?
C7 C8 C9 C10 9(3) . . . . ?
C8 C9 C10 C5 -7(2) . . . . ?
C6 C5 C10 C9 3(2) . . . . ?
C4 C5 C10 C9 178.6(13) . . . . ?
N2 C11 C12 S1 -78.3(14) . . . . ?
C18 C13 C14 C15 2(2) . . . . ?
S1 C13 C14 C15 -178.6(11) . . . . ?
C13 C14 C15 C16 -1(2) . . . . ?
C14 C15 C16 C17 1(3) . . . . ?
C14 C15 C16 Br1 176.5(11) . . . . ?
C15 C16 C17 C18 -2(3) . . . . ?
Br1 C16 C17 C18 -177.3(12) . . . . ?
C14 C13 C18 C17 -2(2) . . . . ?
S1 C13 C18 C17 177.7(12) . . . . ?
C16 C17 C18 C13 3(2) . . . . ?
C24 C19 C20 C21 0(2) . . . . ?
C25 C19 C20 C21 -179.0(16) . . . . ?
Ru1 C19 C20 C21 -55.0(15) . . . . ?
C24 C19 C20 Ru1 54.6(12) . . . . ?
C25 C19 C20 Ru1 -124.1(15) . . . . ?
C19 C20 C21 C22 2(3) . . . . ?
Ru1 C20 C21 C22 -53.6(14) . . . . ?
C19 C20 C21 Ru1 55.5(15) . . . . ?
C20 C21 C22 C23 0(2) . . . . ?
Ru1 C21 C22 C23 -54.0(11) . . . . ?
C20 C21 C22 C26 -176.7(15) . . . . ?
Ru1 C21 C22 C26 129.6(14) . . . . ?
C20 C21 C22 Ru1 53.7(15) . . . . ?
C21 C22 C23 C24 -3(2) . . . . ?
C26 C22 C23 C24 173.6(14) . . . . ?
Ru1 C22 C23 C24 -57.7(13) . . . . ?
C21 C22 C23 Ru1 54.7(11) . . . . ?
C26 C22 C23 Ru1 -128.8(13) . . . . ?
C22 C23 C24 C19 5(2) . . . . ?
Ru1 C23 C24 C19 -52.7(14) . . . . ?
C22 C23 C24 Ru1 57.5(12) . . . . ?
C20 C19 C24 C23 -3(2) . . . . ?
C25 C19 C24 C23 175.7(16) . . . . ?
Ru1 C19 C24 C23 51.1(14) . . . . ?
C20 C19 C24 Ru1 -54.1(13) . . . . ?
C25 C19 C24 Ru1 124.6(16) . . . . ?
C21 C22 C26 C27 -32(2) . . . . ?
C23 C22 C26 C27 151.3(14) . . . . ?
Ru1 C22 C26 C27 63(2) . . . . ?
C21 C22 C26 C28 88.9(16) . . . . ?
C23 C22 C26 C28 -87.3(15) . . . . ?
Ru1 C22 C26 C28 -176.0(10) . . . . ?
N4 C29 N3 C30 0.0 . . . . ?
Ru2 C29 N3 C30 173.1(3) . . . . ?
N4 C29 N3 C32 -178.4(10) . . . . ?
Ru2 C29 N3 C32 -5.3(9) . . . . ?
C29 N3 C30 C31 0.0 . . . . ?
C32 N3 C30 C31 178.4(10) . . . . ?
N3 C30 C31 N4 0.0 . . . . ?
C30 C31 N4 C39 -172.8(9) . . . . ?
C30 C31 N4 C29 0.0 . . . . ?
N3 C29 N4 C39 172.5(10) . . . . ?
Ru2 C29 N4 C39 -1.2(9) . . . . ?
N3 C29 N4 C31 0.0 . . . . ?
Ru2 C29 N4 C31 -173.6(3) . . . . ?
C30 N3 C32 C33 -49.8(18) . . . . ?
C29 N3 C32 C33 128.3(12) . . . . ?
N3 C32 C33 C34 154.9(12) . . . . ?
N3 C32 C33 C38 -29(2) . . . . ?
C38 C33 C34 C35 0.0 . . . . ?
C32 C33 C34 C35 176.6(14) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C33 0.0 . . . . ?
C34 C33 C38 C37 0.0 . . . . ?
C32 C33 C38 C37 -176.3(15) . . . . ?
C31 N4 C39 C40 112.3(13) . . . . ?
C29 N4 C39 C40 -59.0(18) . . . . ?
N4 C39 C40 S2 72.7(18) . . . . ?
C46 C41 C42 C43 4(3) . . . . ?
S2 C41 C42 C43 174.5(16) . . . . ?
C41 C42 C43 C44 2(3) . . . . ?
C42 C43 C44 C45 -2(3) . . . . ?
C42 C43 C44 Br2 176.9(16) . . . . ?
C43 C44 C45 C46 -3(3) . . . . ?
Br2 C44 C45 C46 178.1(17) . . . . ?
C42 C41 C46 C45 -9(3) . . . . ?
S2 C41 C46 C45 179.3(19) . . . . ?
C44 C45 C46 C41 9(4) . . . . ?
C52 C47 C48 C49 -3(2) . . . . ?
C53 C47 C48 C49 176.8(16) . . . . ?
Ru2 C47 C48 C49 -56.4(14) . . . . ?
C52 C47 C48 Ru2 53.7(14) . . . . ?
C53 C47 C48 Ru2 -126.8(16) . . . . ?
C47 C48 C49 C50 0(2) . . . . ?
Ru2 C48 C49 C50 -56.9(14) . . . . ?
C47 C48 C49 Ru2 57.0(14) . . . . ?
C48 C49 C50 C51 2(2) . . . . ?
Ru2 C49 C50 C51 -53.3(12) . . . . ?
C48 C49 C50 C54 -173.3(15) . . . . ?
Ru2 C49 C50 C54 131.6(14) . . . . ?
C48 C49 C50 Ru2 55.2(14) . . . . ?
C49 C50 C51 C52 -1(2) . . . . ?
C54 C50 C51 C52 173.6(16) . . . . ?
Ru2 C50 C51 C52 -54.3(14) . . . . ?
C49 C50 C51 Ru2 52.8(12) . . . . ?
C54 C50 C51 Ru2 -132.1(14) . . . . ?
C50 C51 C52 C47 -1(3) . . . . ?
Ru2 C51 C52 C47 -56.4(16) . . . . ?
C50 C51 C52 Ru2 55.3(14) . . . . ?
C48 C47 C52 C51 3(3) . . . . ?
C53 C47 C52 C51 -176.3(16) . . . . ?
Ru2 C47 C52 C51 56.0(16) . . . . ?
C48 C47 C52 Ru2 -52.9(13) . . . . ?
C53 C47 C52 Ru2 127.7(17) . . . . ?
C49 C50 C54 C55 83.1(19) . . . . ?
C51 C50 C54 C55 -91.8(18) . . . . ?
Ru2 C50 C54 C55 174.0(13) . . . . ?
C49 C50 C54 C56 -152.7(16) . . . . ?
C51 C50 C54 C56 32(2) . . . . ?
Ru2 C50 C54 C56 -62(2) . . . . ?
N2 C1 N1 C2 3.0(16) . . . . ?
Ru1 C1 N1 C2 173.2(11) . . . . ?
N2 C1 N1 C4 -173.6(13) . . . . ?
Ru1 C1 N1 C4 -3(2) . . . . ?
C3 C2 N1 C1 -1.8(17) . . . . ?
C3 C2 N1 C4 175.0(13) . . . . ?
C5 C4 N1 C1 -136.3(14) . . . . ?
C5 C4 N1 C2 47.3(17) . . . . ?
N1 C1 N2 C3 -3.2(16) . . . . ?
Ru1 C1 N2 C3 -174.1(10) . . . . ?
N1 C1 N2 C11 -177.6(12) . . . . ?
Ru1 C1 N2 C11 11.5(19) . . . . ?
C2 C3 N2 C1 2.2(17) . . . . ?
C2 C3 N2 C11 176.5(12) . . . . ?
C12 C11 N2 C1 60.8(18) . . . . ?
C12 C11 N2 C3 -112.9(15) . . . . ?
C18 C13 S1 C12 139.8(11) . . . . ?
C14 C13 S1 C12 -40.0(13) . . . . ?
C18 C13 S1 Ru1 -100.7(10) . . . . ?
C14 C13 S1 Ru1 79.4(12) . . . . ?
C11 C12 S1 C13 153.4(10) . . . . ?
C11 C12 S1 Ru1 33.4(11) . . . . ?
C46 C41 S2 C40 -141.2(18) . . . . ?
C42 C41 S2 C40 48.3(18) . . . . ?
C46 C41 S2 Ru2 99.7(18) . . . . ?
C42 C41 S2 Ru2 -70.8(17) . . . . ?
C39 C40 S2 C41 -154.4(14) . . . . ?
C39 C40 S2 Ru2 -30.9(15) . . . . ?

_refine_diff_density_max         4.796
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.175

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sblta151118
_database_code_depnum_ccdc_archive 'CCDC 1957069'
loop_
_audit_author_name
_audit_author_address
'Lydia Karmazin'
;CNRS
France
;
_audit_update_record             
;
2019-10-01 deposited with the CCDC.	2020-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H31 Cl N3 O2 Ru S, F6 P'
_chemical_formula_sum            'C28 H31 Cl F6 N3 O2 P Ru S'
_chemical_formula_weight         755.11

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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9199(7)
_cell_length_b                   11.3270(9)
_cell_length_c                   15.5712(13)
_cell_angle_alpha                81.652(2)
_cell_angle_beta                 84.987(2)
_cell_angle_gamma                73.995(2)
_cell_volume                     1494.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      30.96

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_F_000             764
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.808
_shelx_estimated_absorpt_T_min   0.765
_shelx_estimated_absorpt_T_max   0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7149
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   ?'sadabs'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35892
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.323
_diffrn_reflns_theta_max         30.977
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9480
_reflns_number_gt                8677
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0280P)²+1.1371P] where P=(Fo²+2Fc²)/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         9480
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0625
_refine_ls_wR_factor_gt          0.0599
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.02895(16) 0.44028(12) 0.31223(9) 0.0175(2) Uani 1 1 d . . . . .
C2 C 0.0803(2) 0.61451(15) 0.34245(11) 0.0277(3) Uani 1 1 d . . . . .
H2 H 0.1288 0.6799 0.3403 0.033 Uiso 1 1 calc R U . . .
C3 C -0.0417(2) 0.59738(15) 0.39559(11) 0.0269(3) Uani 1 1 d . . . . .
H3 H -0.0967 0.6487 0.4375 0.032 Uiso 1 1 calc R U . . .
C4 C 0.25032(17) 0.50940(14) 0.22392(10) 0.0223(3) Uani 1 1 d . . . . .
H4A H 0.2521 0.4421 0.1894 0.027 Uiso 1 1 calc R U . . .
H4B H 0.3512 0.4885 0.2521 0.027 Uiso 1 1 calc R U . . .
C5 C 0.23077(17) 0.63030(13) 0.16406(10) 0.0218(3) Uani 1 1 d . . . . .
C6 C 0.1318(2) 0.65987(15) 0.09533(11) 0.0284(3) Uani 1 1 d . . . . .
H6 H 0.0765 0.6032 0.0848 0.034 Uiso 1 1 calc R U . . .
C7 C 0.1134(3) 0.77231(17) 0.04185(12) 0.0359(4) Uani 1 1 d . . . . .
H7 H 0.0450 0.7923 -0.0047 0.043 Uiso 1 1 calc R U . . .
C8 C 0.1953(2) 0.85540(16) 0.05667(12) 0.0345(4) Uani 1 1 d . . . . .
H8 H 0.1832 0.9318 0.0200 0.041 Uiso 1 1 calc R U . . .
C9 C 0.2937(2) 0.82656(15) 0.12462(12) 0.0309(3) Uani 1 1 d . . . . .
H9 H 0.3493 0.8832 0.1348 0.037 Uiso 1 1 calc R U . . .
C10 C 0.31183(18) 0.71433(15) 0.17840(11) 0.0262(3) Uani 1 1 d . . . . .
H10 H 0.3798 0.6949 0.2251 0.031 Uiso 1 1 calc R U . . .
C11 C -0.19759(17) 0.44076(14) 0.41972(9) 0.0220(3) Uani 1 1 d . . . . .
H11A H -0.2440 0.4870 0.4691 0.026 Uiso 1 1 calc R U . . .
H11B H -0.1543 0.3529 0.4432 0.026 Uiso 1 1 calc R U . . .
C12 C -0.32428(17) 0.44982(14) 0.35815(10) 0.0237(3) Uani 1 1 d . . . . .
H12A H -0.3752 0.5383 0.3399 0.028 Uiso 1 1 calc R U . . .
H12B H -0.4045 0.4122 0.3896 0.028 Uiso 1 1 calc R U . . .
C13 C -0.28642(16) 0.50139(13) 0.17716(9) 0.0192(2) Uani 1 1 d . . . . .
C14 C -0.33414(18) 0.47882(14) 0.09994(10) 0.0245(3) Uani 1 1 d . . . . .
H14 H -0.3463 0.3995 0.0945 0.029 Uiso 1 1 calc R U . . .
C15 C -0.36402(19) 0.57303(16) 0.03061(11) 0.0279(3) Uani 1 1 d . . . . .
H15 H -0.3963 0.5592 -0.0227 0.034 Uiso 1 1 calc R U . . .
C16 C -0.34572(18) 0.68697(15) 0.04102(10) 0.0267(3) Uani 1 1 d . . . . .
C17 C -0.29424(19) 0.71062(14) 0.11640(11) 0.0275(3) Uani 1 1 d . . . . .
H17 H -0.2800 0.7896 0.1209 0.033 Uiso 1 1 calc R U . . .
C18 C -0.26377(18) 0.61596(14) 0.18558(10) 0.0237(3) Uani 1 1 d . . . . .
H18 H -0.2278 0.6294 0.2381 0.028 Uiso 1 1 calc R U . . .
C19 C 0.24860(17) 0.16555(13) 0.32411(10) 0.0225(3) Uani 1 1 d . . . . .
C20 C 0.22948(16) 0.12283(13) 0.24686(10) 0.0208(3) Uani 1 1 d . . . . .
H20 H 0.3083 0.1202 0.2015 0.025 Uiso 1 1 calc R U . . .
C21 C 0.09532(17) 0.08299(12) 0.23402(10) 0.0214(3) Uani 1 1 d . . . . .
H21 H 0.0877 0.0529 0.1812 0.026 Uiso 1 1 calc R U . . .
C22 C -0.02468(17) 0.08787(13) 0.29835(11) 0.0235(3) Uani 1 1 d . . . . .
C23 C -0.00847(18) 0.13514(14) 0.37689(11) 0.0254(3) Uani 1 1 d . . . . .
H23 H -0.0895 0.1412 0.4212 0.030 Uiso 1 1 calc R U . . .
C24 C 0.12464(19) 0.17247(14) 0.38942(10) 0.0252(3) Uani 1 1 d . . . . .
H24 H 0.1325 0.2028 0.4421 0.030 Uiso 1 1 calc R U . . .
C25 C 0.3926(2) 0.20424(17) 0.33717(14) 0.0367(4) Uani 1 1 d . . . . .
H25A H 0.4654 0.1363 0.3712 0.055 Uiso 1 1 calc R U . . .
H25B H 0.3634 0.2771 0.3683 0.055 Uiso 1 1 calc R U . . .
H25C H 0.4428 0.2245 0.2805 0.055 Uiso 1 1 calc R U . . .
C26 C -0.1717(2) 0.04972(16) 0.28901(16) 0.0387(4) Uani 1 1 d . . . . .
H26 H -0.2612 0.1135 0.3125 0.046 Uiso 1 1 calc R U . . .
C27 C -0.2042(3) 0.0453(3) 0.1953(2) 0.0715(9) Uani 1 1 d . . . . .
H27A H -0.2004 0.1237 0.1602 0.107 Uiso 1 1 calc R U . . .
H27B H -0.3079 0.0323 0.1932 0.107 Uiso 1 1 calc R U . . .
H27C H -0.1251 -0.0229 0.1721 0.107 Uiso 1 1 calc R U . . .
C28 C -0.1625(4) -0.0720(3) 0.3475(3) 0.1153(19) Uani 1 1 d . . . . .
H28A H -0.0795 -0.1381 0.3246 0.173 Uiso 1 1 calc R U . . .
H28B H -0.2626 -0.0926 0.3491 0.173 Uiso 1 1 calc R U . . .
H28C H -0.1396 -0.0637 0.4064 0.173 Uiso 1 1 calc R U . . .
N1 N 0.12161(14) 0.51831(11) 0.29141(8) 0.0201(2) Uani 1 1 d . . . . .
N2 N -0.07096(15) 0.49028(11) 0.37690(8) 0.0199(2) Uani 1 1 d . . . . .
N3 N -0.38583(18) 0.78840(15) -0.03085(10) 0.0358(4) Uani 1 1 d . . . . .
O1 O -0.45649(17) 0.77251(16) -0.09039(10) 0.0477(4) Uani 1 1 d . . . . .
O2 O -0.3470(2) 0.88302(13) -0.02779(10) 0.0520(4) Uani 1 1 d . . . . .
F1 F 0.5074(2) 0.78183(19) 0.33009(9) 0.0766(6) Uani 1 1 d . . . . .
F2 F 0.35192(15) 0.79112(13) 0.52237(8) 0.0465(3) Uani 1 1 d . . . . .
F3 F 0.4524(2) 0.92079(12) 0.42763(11) 0.0595(4) Uani 1 1 d . . . . .
F4 F 0.2578(2) 0.85080(16) 0.38870(14) 0.0768(5) Uani 1 1 d . . . . .
F5 F 0.59403(14) 0.72492(14) 0.46268(11) 0.0575(4) Uani 1 1 d . . . . .
F6 F 0.39761(16) 0.65660(11) 0.42321(10) 0.0532(4) Uani 1 1 d . . . . .
P1 P 0.42674(5) 0.78962(4) 0.42513(3) 0.02654(8) Uani 1 1 d . . . . .
S1 S -0.25147(4) 0.37331(3) 0.26137(2) 0.01791(6) Uani 1 1 d . . . . .
Cl1 Cl 0.05214(4) 0.36086(3) 0.11979(2) 0.01843(6) Uani 1 1 d . . . . .
Ru1 Ru 0.02235(2) 0.27804(2) 0.26965(2) 0.01473(3) Uani 1 1 d . . . . .


_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
C1 N1 1.3573(17) . ?
C1 N2 1.3636(18) . ?
C1 Ru1 2.0592(14) . ?
C2 C3 1.349(2) . ?
C2 N1 1.3906(19) . ?
C2 H2 0.9500 . ?
C3 N2 1.3837(19) . ?
C3 H3 0.9500 . ?
C4 N1 1.4795(19) . ?
C4 C5 1.517(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.391(2) . ?
C5 C10 1.396(2) . ?
C6 C7 1.394(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 N2 1.4643(18) . ?
C11 C12 1.518(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 S1 1.8280(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.390(2) . ?
C13 C18 1.393(2) . ?
C13 S1 1.7863(14) . ?
C14 C15 1.391(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(3) . ?
C16 N3 1.473(2) . ?
C17 C18 1.392(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.400(2) . ?
C19 C24 1.429(2) . ?
C19 C25 1.505(2) . ?
C19 Ru1 2.2322(14) . ?
C20 C21 1.429(2) . ?
C20 Ru1 2.2149(14) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(2) . ?
C21 Ru1 2.2611(14) . ?
C21 H21 0.9500 . ?
C22 C23 1.438(2) . ?
C22 C26 1.514(2) . ?
C22 Ru1 2.2808(14) . ?
C23 C24 1.403(2) . ?
C23 Ru1 2.2056(14) . ?
C23 H23 0.9500 . ?
C24 Ru1 2.1884(15) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.523(4) . ?
C26 C28 1.524(3) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N3 O2 1.222(2) . ?
N3 O1 1.226(2) . ?
F1 P1 1.5912(15) . ?
F2 P1 1.6009(13) . ?
F3 P1 1.5708(13) . ?
F4 P1 1.5910(15) . ?
F5 P1 1.5908(14) . ?
F6 P1 1.6029(12) . ?
S1 Ru1 2.3891(4) . ?
Cl1 Ru1 2.4061(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
_geom_angle_publ_flag
N1 C1 N2 104.07(11) . . ?
N1 C1 Ru1 133.84(10) . . ?
N2 C1 Ru1 122.06(10) . . ?
C3 C2 N1 106.93(13) . . ?
C3 C2 H2 126.5 . . ?
N1 C2 H2 126.5 . . ?
C2 C3 N2 106.43(13) . . ?
C2 C3 H3 126.8 . . ?
N2 C3 H3 126.8 . . ?
N1 C4 C5 111.07(12) . . ?
N1 C4 H4A 109.4 . . ?
C5 C4 H4A 109.4 . . ?
N1 C4 H4B 109.4 . . ?
C5 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C6 C5 C10 119.13(15) . . ?
C6 C5 C4 121.14(13) . . ?
C10 C5 C4 119.73(14) . . ?
C5 C6 C7 120.33(15) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C8 120.04(18) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 119.92(16) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.11(15) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C5 120.47(16) . . ?
C9 C10 H10 119.8 . . ?
C5 C10 H10 119.8 . . ?
N2 C11 C12 112.19(12) . . ?
N2 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
N2 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 S1 113.42(10) . . ?
C11 C12 H12A 108.9 . . ?
S1 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
S1 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 C18 121.08(13) . . ?
C14 C13 S1 115.46(11) . . ?
C18 C13 S1 123.43(12) . . ?
C13 C14 C15 119.59(15) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 118.52(15) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C15 C16 C17 122.91(14) . . ?
C15 C16 N3 118.33(16) . . ?
C17 C16 N3 118.76(16) . . ?
C16 C17 C18 118.42(15) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C17 C18 C13 119.42(15) . . ?
C17 C18 H18 120.3 . . ?
C13 C18 H18 120.3 . . ?
C20 C19 C24 117.15(14) . . ?
C20 C19 C25 121.36(15) . . ?
C24 C19 C25 121.49(16) . . ?
C20 C19 Ru1 70.98(8) . . ?
C24 C19 Ru1 69.49(8) . . ?
C25 C19 Ru1 129.70(11) . . ?
C19 C20 C21 122.18(14) . . ?
C19 C20 Ru1 72.32(8) . . ?
C21 C20 Ru1 73.15(8) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
Ru1 C20 H20 127.9 . . ?
C22 C21 C20 120.67(14) . . ?
C22 C21 Ru1 72.87(8) . . ?
C20 C21 Ru1 69.64(8) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
Ru1 C21 H21 130.5 . . ?
C21 C22 C23 117.61(14) . . ?
C21 C22 C26 123.84(16) . . ?
C23 C22 C26 118.53(15) . . ?
C21 C22 Ru1 71.33(8) . . ?
C23 C22 Ru1 68.49(8) . . ?
C26 C22 Ru1 129.93(10) . . ?
C24 C23 C22 121.32(14) . . ?
C24 C23 Ru1 70.72(8) . . ?
C22 C23 Ru1 74.17(8) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
Ru1 C23 H23 128.0 . . ?
C23 C24 C19 121.02(14) . . ?
C23 C24 Ru1 72.05(9) . . ?
C19 C24 Ru1 72.81(8) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
Ru1 C24 H24 127.8 . . ?
C19 C25 H25A 109.5 . . ?
C19 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C19 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C27 113.77(18) . . ?
C22 C26 C28 107.95(18) . . ?
C27 C26 C28 113.4(3) . . ?
C22 C26 H26 107.1 . . ?
C27 C26 H26 107.1 . . ?
C28 C26 H26 107.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C1 N1 C2 111.05(12) . . ?
C1 N1 C4 127.37(12) . . ?
C2 N1 C4 121.58(12) . . ?
C1 N2 C3 111.51(12) . . ?
C1 N2 C11 124.93(12) . . ?
C3 N2 C11 123.52(12) . . ?
O2 N3 O1 123.88(16) . . ?
O2 N3 C16 118.41(17) . . ?
O1 N3 C16 117.71(17) . . ?
F3 P1 F5 90.47(9) . . ?
F3 P1 F4 91.05(9) . . ?
F5 P1 F4 178.32(10) . . ?
F3 P1 F1 91.88(9) . . ?
F5 P1 F1 88.08(10) . . ?
F4 P1 F1 92.57(11) . . ?
F3 P1 F2 89.69(8) . . ?
F5 P1 F2 89.49(8) . . ?
F4 P1 F2 89.82(10) . . ?
F1 P1 F2 177.13(10) . . ?
F3 P1 F6 179.05(8) . . ?
F5 P1 F6 90.23(8) . . ?
F4 P1 F6 88.23(9) . . ?
F1 P1 F6 88.79(8) . . ?
F2 P1 F6 89.68(7) . . ?
C13 S1 C12 101.75(7) . . ?
C13 S1 Ru1 110.25(5) . . ?
C12 S1 Ru1 109.47(5) . . ?
C1 Ru1 C24 90.24(6) . . ?
C1 Ru1 C23 112.89(6) . . ?
C24 Ru1 C23 37.23(6) . . ?
C1 Ru1 C20 124.88(5) . . ?
C24 Ru1 C20 66.50(6) . . ?
C23 Ru1 C20 78.32(5) . . ?
C1 Ru1 C19 95.41(5) . . ?
C24 Ru1 C19 37.70(6) . . ?
C23 Ru1 C19 67.48(6) . . ?
C20 Ru1 C19 36.70(6) . . ?
C1 Ru1 C21 161.74(5) . . ?
C24 Ru1 C21 78.45(6) . . ?
C23 Ru1 C21 65.72(6) . . ?
C20 Ru1 C21 37.21(5) . . ?
C19 Ru1 C21 66.89(5) . . ?
C1 Ru1 C22 149.45(6) . . ?
C24 Ru1 C22 67.26(6) . . ?
C23 Ru1 C22 37.34(6) . . ?
C20 Ru1 C22 66.16(5) . . ?
C19 Ru1 C22 79.52(5) . . ?
C21 Ru1 C22 35.79(5) . . ?
C1 Ru1 S1 84.62(4) . . ?
C24 Ru1 S1 122.08(4) . . ?
C23 Ru1 S1 93.74(4) . . ?
C20 Ru1 S1 150.33(4) . . ?
C19 Ru1 S1 159.70(4) . . ?
C21 Ru1 S1 113.52(4) . . ?
C22 Ru1 S1 90.13(4) . . ?
C1 Ru1 Cl1 92.16(4) . . ?
C24 Ru1 Cl1 150.14(4) . . ?
C23 Ru1 Cl1 154.94(5) . . ?
C20 Ru1 Cl1 88.05(4) . . ?
C19 Ru1 Cl1 112.48(4) . . ?
C21 Ru1 Cl1 90.75(4) . . ?
C22 Ru1 Cl1 117.74(4) . . ?
S1 Ru1 Cl1 87.773(12) . . ?

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 C2 C3 N2 0.87(19) . . . . ?
N1 C4 C5 C6 -81.74(18) . . . . ?
N1 C4 C5 C10 97.56(16) . . . . ?
C10 C5 C6 C7 -0.4(2) . . . . ?
C4 C5 C6 C7 178.95(16) . . . . ?
C5 C6 C7 C8 0.5(3) . . . . ?
C6 C7 C8 C9 -0.4(3) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
C8 C9 C10 C5 0.0(2) . . . . ?
C6 C5 C10 C9 0.1(2) . . . . ?
C4 C5 C10 C9 -179.22(14) . . . . ?
N2 C11 C12 S1 56.38(15) . . . . ?
C18 C13 C14 C15 -1.8(2) . . . . ?
S1 C13 C14 C15 -179.94(12) . . . . ?
C13 C14 C15 C16 -0.3(2) . . . . ?
C14 C15 C16 C17 2.1(2) . . . . ?
C14 C15 C16 N3 -176.68(14) . . . . ?
C15 C16 C17 C18 -1.8(2) . . . . ?
N3 C16 C17 C18 176.94(14) . . . . ?
C16 C17 C18 C13 -0.3(2) . . . . ?
C14 C13 C18 C17 2.1(2) . . . . ?
S1 C13 C18 C17 -179.94(12) . . . . ?
C24 C19 C20 C21 -2.3(2) . . . . ?
C25 C19 C20 C21 178.52(14) . . . . ?
Ru1 C19 C20 C21 -55.95(12) . . . . ?
C24 C19 C20 Ru1 53.60(11) . . . . ?
C25 C19 C20 Ru1 -125.53(14) . . . . ?
C19 C20 C21 C22 1.4(2) . . . . ?
Ru1 C20 C21 C22 -54.17(12) . . . . ?
C19 C20 C21 Ru1 55.57(12) . . . . ?
C20 C21 C22 C23 0.5(2) . . . . ?
Ru1 C21 C22 C23 -52.17(11) . . . . ?
C20 C21 C22 C26 178.79(14) . . . . ?
Ru1 C21 C22 C26 126.10(14) . . . . ?
C20 C21 C22 Ru1 52.69(12) . . . . ?
C21 C22 C23 C24 -1.4(2) . . . . ?
C26 C22 C23 C24 -179.77(14) . . . . ?
Ru1 C22 C23 C24 -54.95(12) . . . . ?
C21 C22 C23 Ru1 53.54(12) . . . . ?
C26 C22 C23 Ru1 -124.82(13) . . . . ?
C22 C23 C24 C19 0.4(2) . . . . ?
Ru1 C23 C24 C19 -56.13(12) . . . . ?
C22 C23 C24 Ru1 56.55(13) . . . . ?
C20 C19 C24 C23 1.4(2) . . . . ?
C25 C19 C24 C23 -179.43(14) . . . . ?
Ru1 C19 C24 C23 55.77(12) . . . . ?
C20 C19 C24 Ru1 -54.34(11) . . . . ?
C25 C19 C24 Ru1 124.80(14) . . . . ?
C21 C22 C26 C27 -18.8(2) . . . . ?
C23 C22 C26 C27 159.44(18) . . . . ?
Ru1 C22 C26 C27 74.6(2) . . . . ?
C21 C22 C26 C28 108.0(3) . . . . ?
C23 C22 C26 C28 -73.7(3) . . . . ?
Ru1 C22 C26 C28 -158.6(2) . . . . ?
N2 C1 N1 C2 0.24(16) . . . . ?
Ru1 C1 N1 C2 -177.67(12) . . . . ?
N2 C1 N1 C4 -179.17(13) . . . . ?
Ru1 C1 N1 C4 2.9(2) . . . . ?
C3 C2 N1 C1 -0.72(19) . . . . ?
C3 C2 N1 C4 178.73(14) . . . . ?
C5 C4 N1 C1 128.12(15) . . . . ?
C5 C4 N1 C2 -51.24(19) . . . . ?
N1 C1 N2 C3 0.33(16) . . . . ?
Ru1 C1 N2 C3 178.54(11) . . . . ?
N1 C1 N2 C11 178.21(13) . . . . ?
Ru1 C1 N2 C11 -3.57(19) . . . . ?
C2 C3 N2 C1 -0.77(19) . . . . ?
C2 C3 N2 C11 -178.70(14) . . . . ?
C12 C11 N2 C1 -66.04(18) . . . . ?
C12 C11 N2 C3 111.60(16) . . . . ?
C15 C16 N3 O2 -168.58(16) . . . . ?
C17 C16 N3 O2 12.6(2) . . . . ?
C15 C16 N3 O1 11.4(2) . . . . ?
C17 C16 N3 O1 -167.44(15) . . . . ?
C14 C13 S1 C12 -142.68(12) . . . . ?
C18 C13 S1 C12 39.22(14) . . . . ?
C14 C13 S1 Ru1 101.24(11) . . . . ?
C18 C13 S1 Ru1 -76.86(13) . . . . ?
C11 C12 S1 C13 -114.55(11) . . . . ?
C11 C12 S1 Ru1 2.10(12) . . . . ?

_refine_diff_density_max         0.694
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.067

_shelxl_version_number           2013-4

