# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_complex1
_audit_block_doi                 10.5517/cc1j19wr
_database_code_depnum_ccdc_archive 'CCDC 1401444'
_audit_update_record             
;
2015-09-18 deposited with the CCDC.
2015-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H21 Cl N3 Ru S2, F6 P'
_chemical_formula_sum            'C22 H21 Cl F6 N3 P Ru S2'
_chemical_formula_weight         673.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   10.729(3)
_cell_length_b                   10.019(3)
_cell_length_c                   24.414(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.518(5)
_cell_angle_gamma                90.00
_cell_volume                     2607.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4309
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      25.00

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      1.714
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344.0
_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22902
_diffrn_reflns_av_R_equivalents  0.1095
_diffrn_reflns_av_sigmaI/netI    0.0811
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4584
_reflns_number_gt                3731
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SMART'
_computing_publication_material  'Bruker SMART'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0340P)²+18.9075P] 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         4309
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0995
_refine_ls_wR_factor_ref         0.1736
_refine_ls_wR_factor_gt          0.1646
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_restrained_S_all      1.241
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.49283(7) 0.08882(8) 0.35579(3) 0.0295(2) Uani 1 1 d . . .
S1 S 0.5036(2) -0.1215(2) 0.31055(9) 0.0330(6) Uani 1 1 d . . .
Cl2 Cl 0.3254(2) 0.1194(2) 0.28329(10) 0.0430(6) Uani 1 1 d . . .
P3 P 0.7610(3) 0.1575(3) 0.06738(13) 0.0563(8) Uani 1 1 d . . .
S2 S 1.0097(3) 0.2596(4) 0.26289(13) 0.0640(9) Uani 1 1 d . . .
F1 F 0.6377(10) 0.1828(12) 0.0313(4) 0.139(4) Uani 1 1 d . . .
N1 N 0.6157(7) 0.1384(8) 0.2984(3) 0.0330(18) Uani 1 1 d . . .
F4 F 0.7133(9) 0.2532(8) 0.1130(3) 0.100(3) Uani 1 1 d . . .
F5 F 0.8799(8) 0.1354(11) 0.1062(5) 0.148(5) Uani 1 1 d . . .
F6 F 0.6988(8) 0.0377(8) 0.0964(3) 0.094(3) Uani 1 1 d . . .
C8 C 0.6380(8) 0.0549(9) 0.2562(3) 0.028(2) Uani 1 1 d . . .
N2 N 0.6895(7) 0.2425(9) 0.2996(3) 0.039(2) Uani 1 1 d . . .
N3 N 0.7561(7) 0.2257(9) 0.2581(4) 0.042(2) Uani 1 1 d . . .
F2 F 0.8170(10) 0.2806(10) 0.0405(4) 0.132(4) Uani 1 1 d . . .
F3 F 0.8033(12) 0.0622(12) 0.0244(5) 0.162(5) Uani 1 1 d . . .
C6 C 0.6286(9) -0.2155(10) 0.3460(4) 0.036(2) Uani 1 1 d . . .
C1 C 0.7519(10) -0.1919(12) 0.3415(5) 0.058(3) Uani 1 1 d . . .
H1 H 0.7742 -0.1264 0.3174 0.069 Uiso 1 1 calc R . .
C16 C 1.0093(12) 0.0960(14) 0.3508(6) 0.073(4) Uani 1 1 d . . .
H16 H 1.0050 0.0291 0.3243 0.088 Uiso 1 1 calc R . .
C11 C 1.0127(9) 0.2230(11) 0.3351(5) 0.045(3) Uani 1 1 d . . .
C20 C 0.4950(19) 0.2614(13) 0.4094(5) 0.077(5) Uani 1 1 d . . .
H20 H 0.4954 0.3511 0.3934 0.093 Uiso 1 1 calc R . .
C22 C 0.6062(13) 0.0598(17) 0.4349(5) 0.069(4) Uani 1 1 d . . .
H22 H 0.6842 0.0082 0.4370 0.083 Uiso 1 1 calc R . .
C9 C 0.7293(10) 0.1139(11) 0.2298(4) 0.048(3) Uani 1 1 d . . .
H9 H 0.7647 0.0829 0.1992 0.057 Uiso 1 1 calc R . .
C10 C 0.8541(9) 0.3215(12) 0.2488(5) 0.059(3) Uani 1 1 d . . .
H10A H 0.8453 0.3991 0.2718 0.071 Uiso 1 1 calc R . .
H10B H 0.8412 0.3505 0.2107 0.071 Uiso 1 1 calc R . .
C5 C 0.5981(12) -0.3137(12) 0.3791(5) 0.060(3) Uani 1 1 d . . .
H5 H 0.5140 -0.3351 0.3800 0.072 Uiso 1 1 calc R . .
C18 C 0.3854(13) 0.0619(15) 0.4249(5) 0.065(4) Uani 1 1 d . . .
H18 H 0.3077 0.0099 0.4191 0.078 Uiso 1 1 calc R . .
C17 C 0.4935(16) -0.0040(14) 0.4353(4) 0.070(4) Uani 1 1 d . . .
H17 H 0.4921 -0.1016 0.4377 0.085 Uiso 1 1 calc R . .
C3 C 0.8085(14) -0.3638(14) 0.4077(6) 0.079(4) Uani 1 1 d . . .
H3 H 0.8693 -0.4150 0.4282 0.094 Uiso 1 1 calc R . .
C2 C 0.8422(12) -0.2628(15) 0.3716(5) 0.074(4) Uani 1 1 d . . .
H2 H 0.9263 -0.2454 0.3686 0.089 Uiso 1 1 calc R . .
C19 C 0.3805(14) 0.1954(16) 0.4113(5) 0.072(4) Uani 1 1 d . . .
H19 H 0.3010 0.2380 0.3973 0.087 Uiso 1 1 calc R . .
C21 C 0.6054(16) 0.1935(19) 0.4201(5) 0.084(5) Uani 1 1 d . . .
H21 H 0.6837 0.2358 0.4121 0.101 Uiso 1 1 calc R . .
C7 C 0.5632(9) -0.0676(10) 0.2464(4) 0.041(2) Uani 1 1 d . . .
H7A H 0.6148 -0.1376 0.2332 0.049 Uiso 1 1 calc R . .
H7B H 0.4934 -0.0512 0.2183 0.049 Uiso 1 1 calc R . .
C4 C 0.6872(14) -0.3832(12) 0.4115(6) 0.075(4) Uani 1 1 d . . .
H4 H 0.6629 -0.4450 0.4366 0.090 Uiso 1 1 calc R . .
C14 C 1.0144(14) 0.1658(18) 0.4447(6) 0.088(5) Uani 1 1 d . . .
H14 H 1.0131 0.1494 0.4821 0.105 Uiso 1 1 calc R . .
C15 C 1.0120(14) 0.0615(15) 0.4060(6) 0.088(5) Uani 1 1 d . . .
H15 H 1.0123 -0.0274 0.4170 0.105 Uiso 1 1 calc R . .
C12 C 1.0178(13) 0.3219(13) 0.3723(5) 0.073(4) Uani 1 1 d . . .
H12 H 1.0208 0.4105 0.3610 0.088 Uiso 1 1 calc R . .
C13 C 1.0187(17) 0.2924(16) 0.4244(7) 0.100(5) Uani 1 1 d . . .
H13 H 1.0225 0.3626 0.4494 0.120 Uiso 1 1 calc R . .


_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 2.091(8) . ?
Ru1 C21 2.143(13) . ?
Ru1 C17 2.152(11) . ?
Ru1 C18 2.166(11) . ?
Ru1 C20 2.168(12) . ?
Ru1 C22 2.183(11) . ?
Ru1 C19 2.190(11) . ?
Ru1 S1 2.388(2) . ?
Ru1 Cl2 2.394(3) . ?
S1 C6 1.781(10) . ?
S1 C7 1.839(10) . ?
P3 F5 1.516(9) . ?
P3 F1 1.525(9) . ?
P3 F3 1.526(9) . ?
P3 F2 1.550(9) . ?
P3 F6 1.579(8) . ?
P3 F4 1.597(8) . ?
S2 C10 1.778(11) . ?
S2 C11 1.797(11) . ?
N1 N2 1.308(10) . ?
N1 C8 1.368(11) . ?
C8 C9 1.367(13) . ?
C8 C7 1.471(13) . ?
N2 N3 1.317(11) . ?
N3 C9 1.330(13) . ?
N3 C10 1.459(12) . ?
C6 C5 1.337(14) . ?
C6 C1 1.361(14) . ?
C1 C2 1.349(15) . ?
C1 H1 0.9300 . ?
C16 C11 1.330(16) . ?
C16 C15 1.389(18) . ?
C16 H16 0.9300 . ?
C11 C12 1.341(16) . ?
C20 C21 1.37(2) . ?
C20 C19 1.400(19) . ?
C20 H20 0.9800 . ?
C22 C17 1.368(18) . ?
C22 C21 1.39(2) . ?
C22 H22 0.9800 . ?
C9 H9 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C5 C4 1.361(16) . ?
C5 H5 0.9300 . ?
C18 C17 1.334(17) . ?
C18 C19 1.379(18) . ?
C18 H18 0.9800 . ?
C17 H17 0.9800 . ?
C3 C4 1.328(18) . ?
C3 C2 1.417(18) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C19 H19 0.9800 . ?
C21 H21 0.9800 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C4 H4 0.9300 . ?
C14 C13 1.36(2) . ?
C14 C15 1.407(19) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C12 C13 1.305(18) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?

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 C21 91.7(4) . . ?
N1 Ru1 C17 140.3(5) . . ?
C21 Ru1 C17 66.8(6) . . ?
N1 Ru1 C18 169.8(4) . . ?
C21 Ru1 C18 78.2(5) . . ?
C17 Ru1 C18 36.0(5) . . ?
N1 Ru1 C20 104.5(5) . . ?
C21 Ru1 C20 36.9(6) . . ?
C17 Ru1 C20 78.5(5) . . ?
C18 Ru1 C20 66.4(5) . . ?
N1 Ru1 C22 107.1(5) . . ?
C21 Ru1 C22 37.4(6) . . ?
C17 Ru1 C22 36.8(5) . . ?
C18 Ru1 C22 65.5(5) . . ?
C20 Ru1 C22 66.7(5) . . ?
N1 Ru1 C19 137.1(5) . . ?
C21 Ru1 C19 67.2(6) . . ?
C17 Ru1 C19 66.3(5) . . ?
C18 Ru1 C19 36.9(5) . . ?
C20 Ru1 C19 37.5(5) . . ?
C22 Ru1 C19 78.9(5) . . ?
N1 Ru1 S1 80.3(2) . . ?
C21 Ru1 S1 135.9(6) . . ?
C17 Ru1 S1 92.3(4) . . ?
C18 Ru1 S1 108.0(4) . . ?
C20 Ru1 S1 170.3(4) . . ?
C22 Ru1 S1 103.9(4) . . ?
C19 Ru1 S1 140.8(5) . . ?
N1 Ru1 Cl2 87.2(2) . . ?
C21 Ru1 Cl2 142.4(6) . . ?
C17 Ru1 Cl2 130.4(5) . . ?
C18 Ru1 Cl2 99.9(4) . . ?
C20 Ru1 Cl2 107.4(5) . . ?
C22 Ru1 Cl2 165.3(4) . . ?
C19 Ru1 Cl2 88.6(4) . . ?
S1 Ru1 Cl2 80.96(9) . . ?
C6 S1 C7 104.7(4) . . ?
C6 S1 Ru1 108.4(3) . . ?
C7 S1 Ru1 100.1(3) . . ?
F5 P3 F1 176.5(7) . . ?
F5 P3 F3 92.5(7) . . ?
F1 P3 F3 90.7(7) . . ?
F5 P3 F2 92.4(6) . . ?
F1 P3 F2 88.6(6) . . ?
F3 P3 F2 92.7(6) . . ?
F5 P3 F6 88.7(6) . . ?
F1 P3 F6 90.1(5) . . ?
F3 P3 F6 90.4(6) . . ?
F2 P3 F6 176.6(6) . . ?
F5 P3 F4 88.0(6) . . ?
F1 P3 F4 88.7(6) . . ?
F3 P3 F4 177.9(6) . . ?
F2 P3 F4 89.3(5) . . ?
F6 P3 F4 87.6(5) . . ?
C10 S2 C11 99.9(5) . . ?
N2 N1 C8 110.4(8) . . ?
N2 N1 Ru1 126.9(6) . . ?
C8 N1 Ru1 122.4(6) . . ?
C9 C8 N1 106.6(9) . . ?
C9 C8 C7 133.7(9) . . ?
N1 C8 C7 119.7(8) . . ?
N1 N2 N3 105.1(8) . . ?
N2 N3 C9 113.8(8) . . ?
N2 N3 C10 119.9(10) . . ?
C9 N3 C10 126.2(10) . . ?
C5 C6 C1 119.0(10) . . ?
C5 C6 S1 117.4(8) . . ?
C1 C6 S1 123.6(8) . . ?
C2 C1 C6 120.6(12) . . ?
C2 C1 H1 119.7 . . ?
C6 C1 H1 119.7 . . ?
C11 C16 C15 121.3(14) . . ?
C11 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C11 C12 120.8(12) . . ?
C16 C11 S2 118.7(10) . . ?
C12 C11 S2 120.5(9) . . ?
C21 C20 C19 120.2(13) . . ?
C21 C20 Ru1 70.6(8) . . ?
C19 C20 Ru1 72.1(7) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
Ru1 C20 H20 119.3 . . ?
C17 C22 C21 118.3(14) . . ?
C17 C22 Ru1 70.4(7) . . ?
C21 C22 Ru1 69.7(8) . . ?
C17 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
Ru1 C22 H22 120.2 . . ?
N3 C9 C8 104.1(9) . . ?
N3 C9 H9 127.9 . . ?
C8 C9 H9 127.9 . . ?
N3 C10 S2 114.7(7) . . ?
N3 C10 H10A 108.6 . . ?
S2 C10 H10A 108.6 . . ?
N3 C10 H10B 108.6 . . ?
S2 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C6 C5 C4 121.5(12) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C17 C18 C19 122.3(13) . . ?
C17 C18 Ru1 71.4(7) . . ?
C19 C18 Ru1 72.5(7) . . ?
C17 C18 H18 118.2 . . ?
C19 C18 H18 118.2 . . ?
Ru1 C18 H18 118.2 . . ?
C18 C17 C22 121.2(14) . . ?
C18 C17 Ru1 72.6(7) . . ?
C22 C17 Ru1 72.8(7) . . ?
C18 C17 H17 119.1 . . ?
C22 C17 H17 119.1 . . ?
Ru1 C17 H17 119.1 . . ?
C4 C3 C2 117.9(12) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C1 C2 C3 119.8(13) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C18 C19 C20 117.2(13) . . ?
C18 C19 Ru1 70.6(7) . . ?
C20 C19 Ru1 70.4(7) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 H19 121.0 . . ?
Ru1 C19 H19 121.0 . . ?
C20 C21 C22 120.7(14) . . ?
C20 C21 Ru1 72.5(8) . . ?
C22 C21 Ru1 72.9(8) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
Ru1 C21 H21 119.4 . . ?
C8 C7 S1 110.0(6) . . ?
C8 C7 H7A 109.7 . . ?
S1 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
S1 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C3 C4 C5 121.0(12) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C13 C14 C15 116.5(14) . . ?
C13 C14 H14 121.8 . . ?
C15 C14 H14 121.8 . . ?
C16 C15 C14 117.6(14) . . ?
C16 C15 H15 121.2 . . ?
C14 C15 H15 121.2 . . ?
C13 C12 C11 119.2(13) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 124.6(14) . . ?
C12 C13 H13 117.7 . . ?
C14 C13 H13 117.7 . . ?

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 Ru1 S1 C6 90.4(4) . . . . ?
C21 Ru1 S1 C6 8.1(6) . . . . ?
C17 Ru1 S1 C6 -50.3(6) . . . . ?
C18 Ru1 S1 C6 -83.4(5) . . . . ?
C20 Ru1 S1 C6 -31(3) . . . . ?
C22 Ru1 S1 C6 -15.0(6) . . . . ?
C19 Ru1 S1 C6 -104.5(7) . . . . ?
Cl2 Ru1 S1 C6 179.1(3) . . . . ?
N1 Ru1 S1 C7 -18.9(4) . . . . ?
C21 Ru1 S1 C7 -101.2(6) . . . . ?
C17 Ru1 S1 C7 -159.7(6) . . . . ?
C18 Ru1 S1 C7 167.3(5) . . . . ?
C20 Ru1 S1 C7 -140(3) . . . . ?
C22 Ru1 S1 C7 -124.3(5) . . . . ?
C19 Ru1 S1 C7 146.2(7) . . . . ?
Cl2 Ru1 S1 C7 69.8(3) . . . . ?
C21 Ru1 N1 N2 -26.8(9) . . . . ?
C17 Ru1 N1 N2 -81.2(10) . . . . ?
C18 Ru1 N1 N2 -18(3) . . . . ?
C20 Ru1 N1 N2 8.3(9) . . . . ?
C22 Ru1 N1 N2 -61.4(8) . . . . ?
C19 Ru1 N1 N2 30.7(10) . . . . ?
S1 Ru1 N1 N2 -163.1(7) . . . . ?
Cl2 Ru1 N1 N2 115.6(7) . . . . ?
C21 Ru1 N1 C8 146.4(9) . . . . ?
C17 Ru1 N1 C8 92.0(9) . . . . ?
C18 Ru1 N1 C8 155(3) . . . . ?
C20 Ru1 N1 C8 -178.5(8) . . . . ?
C22 Ru1 N1 C8 111.8(7) . . . . ?
C19 Ru1 N1 C8 -156.1(8) . . . . ?
S1 Ru1 N1 C8 10.1(6) . . . . ?
Cl2 Ru1 N1 C8 -71.2(6) . . . . ?
N2 N1 C8 C9 -1.1(10) . . . . ?
Ru1 N1 C8 C9 -175.3(6) . . . . ?
N2 N1 C8 C7 -178.6(7) . . . . ?
Ru1 N1 C8 C7 7.1(11) . . . . ?
C8 N1 N2 N3 0.9(9) . . . . ?
Ru1 N1 N2 N3 174.8(6) . . . . ?
N1 N2 N3 C9 -0.4(10) . . . . ?
N1 N2 N3 C10 -176.8(8) . . . . ?
C7 S1 C6 C5 -150.3(9) . . . . ?
Ru1 S1 C6 C5 103.6(9) . . . . ?
C7 S1 C6 C1 30.1(11) . . . . ?
Ru1 S1 C6 C1 -76.0(10) . . . . ?
C5 C6 C1 C2 -2.8(18) . . . . ?
S1 C6 C1 C2 176.8(10) . . . . ?
C15 C16 C11 C12 -1(2) . . . . ?
C15 C16 C11 S2 179.6(11) . . . . ?
C10 S2 C11 C16 106.8(10) . . . . ?
C10 S2 C11 C12 -73.0(11) . . . . ?
N1 Ru1 C20 C21 -72.8(9) . . . . ?
C17 Ru1 C20 C21 66.5(9) . . . . ?
C18 Ru1 C20 C21 102.2(9) . . . . ?
C22 Ru1 C20 C21 29.9(8) . . . . ?
C19 Ru1 C20 C21 132.4(12) . . . . ?
S1 Ru1 C20 C21 46(4) . . . . ?
Cl2 Ru1 C20 C21 -164.5(8) . . . . ?
N1 Ru1 C20 C19 154.8(8) . . . . ?
C21 Ru1 C20 C19 -132.4(12) . . . . ?
C17 Ru1 C20 C19 -65.9(9) . . . . ?
C18 Ru1 C20 C19 -30.2(8) . . . . ?
C22 Ru1 C20 C19 -102.5(9) . . . . ?
S1 Ru1 C20 C19 -86(3) . . . . ?
Cl2 Ru1 C20 C19 63.1(8) . . . . ?
N1 Ru1 C22 C17 -158.8(8) . . . . ?
C21 Ru1 C22 C17 131.9(13) . . . . ?
C18 Ru1 C22 C17 28.8(8) . . . . ?
C20 Ru1 C22 C17 102.3(9) . . . . ?
C19 Ru1 C22 C17 65.1(9) . . . . ?
S1 Ru1 C22 C17 -74.8(8) . . . . ?
Cl2 Ru1 C22 C17 33(2) . . . . ?
N1 Ru1 C22 C21 69.3(10) . . . . ?
C17 Ru1 C22 C21 -131.9(13) . . . . ?
C18 Ru1 C22 C21 -103.0(10) . . . . ?
C20 Ru1 C22 C21 -29.5(9) . . . . ?
C19 Ru1 C22 C21 -66.8(9) . . . . ?
S1 Ru1 C22 C21 153.3(9) . . . . ?
Cl2 Ru1 C22 C21 -99(2) . . . . ?
N2 N3 C9 C8 -0.3(11) . . . . ?
C10 N3 C9 C8 175.9(8) . . . . ?
N1 C8 C9 N3 0.8(10) . . . . ?
C7 C8 C9 N3 177.8(9) . . . . ?
N2 N3 C10 S2 109.9(10) . . . . ?
C9 N3 C10 S2 -66.1(12) . . . . ?
C11 S2 C10 N3 -61.6(10) . . . . ?
C1 C6 C5 C4 5.4(18) . . . . ?
S1 C6 C5 C4 -174.2(11) . . . . ?
N1 Ru1 C18 C17 -75(3) . . . . ?
C21 Ru1 C18 C17 -66.7(10) . . . . ?
C20 Ru1 C18 C17 -103.5(10) . . . . ?
C22 Ru1 C18 C17 -29.5(9) . . . . ?
C19 Ru1 C18 C17 -134.2(13) . . . . ?
S1 Ru1 C18 C17 68.0(9) . . . . ?
Cl2 Ru1 C18 C17 151.6(8) . . . . ?
N1 Ru1 C18 C19 59(3) . . . . ?
C21 Ru1 C18 C19 67.6(10) . . . . ?
C17 Ru1 C18 C19 134.2(13) . . . . ?
C20 Ru1 C18 C19 30.7(9) . . . . ?
C22 Ru1 C18 C19 104.8(10) . . . . ?
S1 Ru1 C18 C19 -157.8(8) . . . . ?
Cl2 Ru1 C18 C19 -74.1(9) . . . . ?
C19 C18 C17 C22 2.6(18) . . . . ?
Ru1 C18 C17 C22 56.6(10) . . . . ?
C19 C18 C17 Ru1 -54.0(11) . . . . ?
C21 C22 C17 C18 -4.0(17) . . . . ?
Ru1 C22 C17 C18 -56.5(10) . . . . ?
C21 C22 C17 Ru1 52.5(10) . . . . ?
N1 Ru1 C17 C18 164.4(7) . . . . ?
C21 Ru1 C17 C18 102.2(10) . . . . ?
C20 Ru1 C17 C18 65.3(9) . . . . ?
C22 Ru1 C17 C18 131.6(13) . . . . ?
C19 Ru1 C17 C18 28.0(8) . . . . ?
S1 Ru1 C17 C18 -118.0(8) . . . . ?
Cl2 Ru1 C17 C18 -37.9(10) . . . . ?
N1 Ru1 C17 C22 32.7(11) . . . . ?
C21 Ru1 C17 C22 -29.5(9) . . . . ?
C18 Ru1 C17 C22 -131.6(13) . . . . ?
C20 Ru1 C17 C22 -66.3(9) . . . . ?
C19 Ru1 C17 C22 -103.6(9) . . . . ?
S1 Ru1 C17 C22 110.3(8) . . . . ?
Cl2 Ru1 C17 C22 -169.6(7) . . . . ?
C6 C1 C2 C3 1(2) . . . . ?
C4 C3 C2 C1 -1(2) . . . . ?
C17 C18 C19 C20 -1.0(18) . . . . ?
Ru1 C18 C19 C20 -54.5(10) . . . . ?
C17 C18 C19 Ru1 53.5(11) . . . . ?
C21 C20 C19 C18 0.9(19) . . . . ?
Ru1 C20 C19 C18 54.6(10) . . . . ?
C21 C20 C19 Ru1 -53.7(11) . . . . ?
N1 Ru1 C19 C18 -167.1(7) . . . . ?
C21 Ru1 C19 C18 -101.0(10) . . . . ?
C17 Ru1 C19 C18 -27.4(8) . . . . ?
C20 Ru1 C19 C18 -129.8(13) . . . . ?
C22 Ru1 C19 C18 -63.7(9) . . . . ?
S1 Ru1 C19 C18 34.8(11) . . . . ?
Cl2 Ru1 C19 C18 108.6(9) . . . . ?
N1 Ru1 C19 C20 -37.3(11) . . . . ?
C21 Ru1 C19 C20 28.8(8) . . . . ?
C17 Ru1 C19 C20 102.4(9) . . . . ?
C18 Ru1 C19 C20 129.8(13) . . . . ?
C22 Ru1 C19 C20 66.0(9) . . . . ?
S1 Ru1 C19 C20 164.5(7) . . . . ?
Cl2 Ru1 C19 C20 -121.7(8) . . . . ?
C19 C20 C21 C22 -2.5(19) . . . . ?
Ru1 C20 C21 C22 -56.9(11) . . . . ?
C19 C20 C21 Ru1 54.4(11) . . . . ?
C17 C22 C21 C20 3.9(18) . . . . ?
Ru1 C22 C21 C20 56.7(11) . . . . ?
C17 C22 C21 Ru1 -52.8(10) . . . . ?
N1 Ru1 C21 C20 112.3(9) . . . . ?
C17 Ru1 C21 C20 -102.1(9) . . . . ?
C18 Ru1 C21 C20 -66.2(9) . . . . ?
C22 Ru1 C21 C20 -131.1(13) . . . . ?
C19 Ru1 C21 C20 -29.2(8) . . . . ?
S1 Ru1 C21 C20 -169.9(7) . . . . ?
Cl2 Ru1 C21 C20 24.7(12) . . . . ?
N1 Ru1 C21 C22 -116.6(9) . . . . ?
C17 Ru1 C21 C22 29.0(8) . . . . ?
C18 Ru1 C21 C22 64.9(9) . . . . ?
C20 Ru1 C21 C22 131.1(13) . . . . ?
C19 Ru1 C21 C22 101.9(9) . . . . ?
S1 Ru1 C21 C22 -38.8(11) . . . . ?
Cl2 Ru1 C21 C22 155.8(7) . . . . ?
C9 C8 C7 S1 157.9(9) . . . . ?
N1 C8 C7 S1 -25.4(10) . . . . ?
C6 S1 C7 C8 -84.2(7) . . . . ?
Ru1 S1 C7 C8 27.9(7) . . . . ?
C2 C3 C4 C5 4(2) . . . . ?
C6 C5 C4 C3 -6(2) . . . . ?
C11 C16 C15 C14 2(2) . . . . ?
C13 C14 C15 C16 -2(2) . . . . ?
C16 C11 C12 C13 0(2) . . . . ?
S2 C11 C12 C13 179.4(13) . . . . ?
C11 C12 C13 C14 0(3) . . . . ?
C15 C14 C13 C12 2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.940
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.940
_refine_diff_density_max         0.617
_refine_diff_density_min         -1.565
_refine_diff_density_rms         0.124
####################################################################### 
# 
# 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_complex2
_audit_block_doi                 10.5517/cc1j19xs
_database_code_depnum_ccdc_archive 'CCDC 1401445'
_audit_update_record             
;
2015-09-18 deposited with the CCDC.
2015-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H21 Cl N3 Ru S Se, F6 P  '
_chemical_formula_sum            'C22 H21 Cl F6 N3 P Ru S Se '
_chemical_formula_weight         719.94

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'
Se Se -0.0929 2.2259 '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   P2(1)/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                   10.7525(19)
_cell_length_b                   10.1007(18)
_cell_length_c                   24.622(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.499(3)
_cell_angle_gamma                90.00
_cell_volume                     2651.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4814
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      23.30

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      1.804
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1416.0
_exptl_absorpt_coefficient_mu    2.264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_T_max  0.684
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24116
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4670
_reflns_number_gt                3840
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0609P)²+9.6016P] 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         4656
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.1572
_refine_ls_wR_factor_gt          0.1498
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_restrained_S_all      1.180
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru -0.00429(5) 0.58805(6) 0.35571(2) 0.03371(19) Uani 1 1 d . . .
Se2 Se 0.52180(8) 0.75112(10) 0.26172(4) 0.0600(3) Uani 1 1 d . . .
Cl1 Cl -0.17401(17) 0.61796(19) 0.28305(8) 0.0467(5) Uani 1 1 d . . .
S1 S 0.00386(17) 0.37820(17) 0.31144(8) 0.0359(4) Uani 1 1 d . . .
P5 P 0.7444(2) 0.1582(3) 0.43175(10) 0.0592(6) Uani 1 1 d . . .
N1 N 0.1176(5) 0.6360(6) 0.2984(2) 0.0354(14) Uani 1 1 d . . .
N2 N 0.1903(5) 0.7398(6) 0.2997(3) 0.0407(15) Uani 1 1 d . . .
N3 N 0.2572(5) 0.7208(6) 0.2576(3) 0.0430(16) Uani 1 1 d . . .
C6 C 0.1308(7) 0.2854(7) 0.3469(3) 0.0384(17) Uani 1 1 d . . .
C9 C 0.2274(7) 0.6095(8) 0.2308(3) 0.0437(19) Uani 1 1 d . . .
H9 H 0.2613 0.5763 0.2007 0.052 Uiso 1 1 calc R . .
C7 C 0.0622(8) 0.4311(7) 0.2480(3) 0.0432(18) Uani 1 1 d . . .
H7A H 0.1143 0.3618 0.2356 0.052 Uiso 1 1 calc R . .
H7B H -0.0082 0.4455 0.2197 0.052 Uiso 1 1 calc R . .
C8 C 0.1358(7) 0.5542(7) 0.2569(3) 0.0377(17) Uani 1 1 d . . .
F3 F 0.8057(7) 0.0387(6) 0.4038(3) 0.101(2) Uani 1 1 d . . .
F1 F 0.6871(9) 0.2809(8) 0.4587(3) 0.134(3) Uani 1 1 d . . .
C1 C 0.2556(8) 0.3133(10) 0.3444(4) 0.062(2) Uani 1 1 d . . .
H1 H 0.2771 0.3801 0.3213 0.074 Uiso 1 1 calc R . .
C5 C 0.0989(9) 0.1834(10) 0.3786(4) 0.073(3) Uani 1 1 d . . .
H5 H 0.0151 0.1602 0.3783 0.088 Uiso 1 1 calc R . .
C19 C 0.1127(11) 0.6930(15) 0.4199(4) 0.080(4) Uani 1 1 d . . .
H19 H 0.1903 0.7353 0.4120 0.096 Uiso 1 1 calc R . .
F4 F 0.8705(8) 0.1842(11) 0.4683(3) 0.151(4) Uani 1 1 d . . .
C17 C -0.1142(11) 0.6927(14) 0.4122(4) 0.078(3) Uani 1 1 d . . .
H17 H -0.1946 0.7331 0.3977 0.093 Uiso 1 1 calc R . .
C10 C 0.3510(7) 0.8196(9) 0.2480(4) 0.055(2) Uani 1 1 d . . .
H10A H 0.3433 0.8952 0.2716 0.066 Uiso 1 1 calc R . .
H10B H 0.3346 0.8498 0.2104 0.066 Uiso 1 1 calc R . .
C22 C -0.1102(11) 0.5603(13) 0.4255(4) 0.076(3) Uani 1 1 d . . .
H22 H -0.1878 0.5084 0.4206 0.091 Uiso 1 1 calc R . .
C18 C -0.0034(15) 0.7613(10) 0.4083(4) 0.081(4) Uani 1 1 d . . .
H18 H -0.0060 0.8504 0.3924 0.098 Uiso 1 1 calc R . .
C21 C -0.0001(14) 0.4980(12) 0.4348(3) 0.078(3) Uani 1 1 d . . .
H21 H -0.0005 0.4011 0.4368 0.094 Uiso 1 1 calc R . .
C2 C 0.3482(10) 0.2431(11) 0.3758(4) 0.075(3) Uani 1 1 d . . .
H2 H 0.4321 0.2642 0.3751 0.089 Uiso 1 1 calc R . .
C20 C 0.1133(11) 0.5606(14) 0.4340(4) 0.077(3) Uani 1 1 d . . .
H20 H 0.1909 0.5089 0.4360 0.092 Uiso 1 1 calc R . .
C13 C 0.5203(13) 0.5651(13) 0.4120(6) 0.098(4) Uani 1 1 d . . .
H13 H 0.5245 0.4781 0.4245 0.118 Uiso 1 1 calc R . .
C3 C 0.3156(10) 0.1417(11) 0.4081(5) 0.080(3) Uani 1 1 d . . .
H3 H 0.3775 0.0910 0.4281 0.097 Uiso 1 1 calc R . .
C4 C 0.1908(12) 0.1150(11) 0.4108(5) 0.094(4) Uani 1 1 d . . .
H4 H 0.1688 0.0502 0.4347 0.113 Uiso 1 1 calc R . .
C16 C 0.5199(11) 0.8192(11) 0.3746(4) 0.080(3) Uani 1 1 d . . .
H16 H 0.5195 0.9066 0.3626 0.097 Uiso 1 1 calc R . .
C14 C 0.5165(11) 0.6665(14) 0.4484(5) 0.089(3) Uani 1 1 d . . .
H14 H 0.5114 0.6500 0.4852 0.107 Uiso 1 1 calc R . .
C15 C 0.5203(15) 0.7920(14) 0.4292(5) 0.109(5) Uani 1 1 d . . .
H15 H 0.5234 0.8620 0.4539 0.131 Uiso 1 1 calc R . .
F2 F 0.6226(6) 0.1333(8) 0.3918(4) 0.140(3) Uani 1 1 d . . .
C12 C 0.5180(10) 0.5909(10) 0.3562(4) 0.071(3) Uani 1 1 d . . .
H12 H 0.5151 0.5213 0.3313 0.085 Uiso 1 1 calc R . .
C11 C 0.5200(7) 0.7193(8) 0.3381(4) 0.049(2) Uani 1 1 d . . .
F5 F 0.7903(8) 0.2515(7) 0.3870(3) 0.109(2) Uani 1 1 d . . .
F6 F 0.7021(12) 0.0669(10) 0.4753(4) 0.181(5) 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
Ru1 N1 2.104(6) . ?
Ru1 C21 2.144(9) . ?
Ru1 C19 2.165(8) . ?
Ru1 C18 2.176(9) . ?
Ru1 C20 2.180(9) . ?
Ru1 C22 2.200(9) . ?
Ru1 C17 2.207(9) . ?
Ru1 S1 2.3902(19) . ?
Ru1 Cl1 2.402(2) . ?
Se2 C11 1.912(9) . ?
Se2 C10 1.951(8) . ?
S1 C6 1.787(7) . ?
S1 C7 1.837(7) . ?
P5 F6 1.528(8) . ?
P5 F4 1.549(8) . ?
P5 F2 1.553(7) . ?
P5 F1 1.569(7) . ?
P5 F3 1.575(6) . ?
P5 F5 1.578(7) . ?
N1 N2 1.306(8) . ?
N1 C8 1.349(9) . ?
N2 N3 1.350(9) . ?
N3 C9 1.322(10) . ?
N3 C10 1.459(9) . ?
C6 C5 1.364(11) . ?
C6 C1 1.380(11) . ?
C9 C8 1.364(10) . ?
C7 C8 1.475(10) . ?
C1 C2 1.376(12) . ?
C5 C4 1.370(13) . ?
C19 C20 1.382(16) . ?
C19 C18 1.422(16) . ?
C17 C22 1.376(16) . ?
C17 C18 1.392(17) . ?
C22 C21 1.334(15) . ?
C21 C20 1.376(16) . ?
C2 C3 1.370(14) . ?
C13 C14 1.364(16) . ?
C13 C12 1.395(15) . ?
C3 C4 1.379(15) . ?
C16 C11 1.351(13) . ?
C16 C15 1.372(15) . ?
C14 C15 1.355(17) . ?
C12 C11 1.372(12) . ?

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 C21 140.0(4) . . ?
N1 Ru1 C19 91.4(3) . . ?
C21 Ru1 C19 66.6(5) . . ?
N1 Ru1 C18 105.0(4) . . ?
C21 Ru1 C18 78.7(4) . . ?
C19 Ru1 C18 38.2(4) . . ?
N1 Ru1 C20 106.4(4) . . ?
C21 Ru1 C20 37.1(4) . . ?
C19 Ru1 C20 37.1(4) . . ?
C18 Ru1 C20 67.7(4) . . ?
N1 Ru1 C22 169.9(3) . . ?
C21 Ru1 C22 35.7(4) . . ?
C19 Ru1 C22 78.6(4) . . ?
C18 Ru1 C22 66.5(4) . . ?
C20 Ru1 C22 66.0(4) . . ?
N1 Ru1 C17 138.0(4) . . ?
C21 Ru1 C17 65.2(4) . . ?
C19 Ru1 C17 67.2(4) . . ?
C18 Ru1 C17 37.0(4) . . ?
C20 Ru1 C17 78.5(4) . . ?
C22 Ru1 C17 36.4(4) . . ?
N1 Ru1 S1 80.51(17) . . ?
C21 Ru1 S1 92.3(3) . . ?
C19 Ru1 S1 135.6(4) . . ?
C18 Ru1 S1 170.7(3) . . ?
C20 Ru1 S1 103.8(3) . . ?
C22 Ru1 S1 107.3(3) . . ?
C17 Ru1 S1 140.0(4) . . ?
N1 Ru1 Cl1 87.18(16) . . ?
C21 Ru1 Cl1 130.8(4) . . ?
C19 Ru1 Cl1 142.6(4) . . ?
C18 Ru1 Cl1 106.6(4) . . ?
C20 Ru1 Cl1 166.1(3) . . ?
C22 Ru1 Cl1 100.2(3) . . ?
C17 Ru1 Cl1 89.5(3) . . ?
S1 Ru1 Cl1 80.87(7) . . ?
C11 Se2 C10 95.7(3) . . ?
C6 S1 C7 104.1(4) . . ?
C6 S1 Ru1 108.3(2) . . ?
C7 S1 Ru1 99.6(2) . . ?
F6 P5 F4 90.7(7) . . ?
F6 P5 F2 92.5(6) . . ?
F4 P5 F2 176.3(5) . . ?
F6 P5 F1 90.6(5) . . ?
F4 P5 F1 89.0(5) . . ?
F2 P5 F1 92.9(5) . . ?
F6 P5 F3 91.4(5) . . ?
F4 P5 F3 90.0(4) . . ?
F2 P5 F3 88.0(4) . . ?
F1 P5 F3 177.8(5) . . ?
F6 P5 F5 179.1(6) . . ?
F4 P5 F5 88.6(5) . . ?
F2 P5 F5 88.2(5) . . ?
F1 P5 F5 90.0(4) . . ?
F3 P5 F5 88.0(4) . . ?
N2 N1 C8 111.4(6) . . ?
N2 N1 Ru1 126.3(5) . . ?
C8 N1 Ru1 122.1(5) . . ?
N1 N2 N3 104.1(6) . . ?
C9 N3 N2 112.7(6) . . ?
C9 N3 C10 128.9(7) . . ?
N2 N3 C10 118.4(7) . . ?
C5 C6 C1 119.9(8) . . ?
C5 C6 S1 116.3(6) . . ?
C1 C6 S1 123.8(6) . . ?
N3 C9 C8 104.8(7) . . ?
C8 C7 S1 110.8(5) . . ?
N1 C8 C9 106.9(7) . . ?
N1 C8 C7 120.1(6) . . ?
C9 C8 C7 133.0(7) . . ?
C2 C1 C6 120.4(9) . . ?
C6 C5 C4 119.8(9) . . ?
C20 C19 C18 119.7(10) . . ?
C20 C19 Ru1 72.1(5) . . ?
C18 C19 Ru1 71.3(5) . . ?
C22 C17 C18 120.0(11) . . ?
C22 C17 Ru1 71.5(6) . . ?
C18 C17 Ru1 70.2(6) . . ?
N3 C10 Se2 112.6(5) . . ?
C21 C22 C17 119.9(11) . . ?
C21 C22 Ru1 69.8(6) . . ?
C17 C22 Ru1 72.1(6) . . ?
C17 C18 C19 118.7(10) . . ?
C17 C18 Ru1 72.7(6) . . ?
C19 C18 Ru1 70.5(5) . . ?
C22 C21 C20 123.3(11) . . ?
C22 C21 Ru1 74.4(6) . . ?
C20 C21 Ru1 72.9(6) . . ?
C3 C2 C1 119.4(10) . . ?
C21 C20 C19 118.2(11) . . ?
C21 C20 Ru1 70.0(5) . . ?
C19 C20 Ru1 70.9(6) . . ?
C14 C13 C12 120.5(11) . . ?
C2 C3 C4 120.0(9) . . ?
C5 C4 C3 120.3(10) . . ?
C11 C16 C15 120.1(11) . . ?
C15 C14 C13 118.0(11) . . ?
C14 C15 C16 122.2(11) . . ?
C11 C12 C13 119.8(10) . . ?
C16 C11 C12 119.3(9) . . ?
C16 C11 Se2 121.9(7) . . ?
C12 C11 Se2 118.7(7) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.581
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.134
####################################################################### 
# 
# 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_complex3
_audit_block_doi                 10.5517/cc1j19yt
_database_code_depnum_ccdc_archive 'CCDC 1401446'
_audit_update_record             
;
2015-09-18 deposited with the CCDC.
2015-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H21 Cl N3 Ru S Se, F6 P '
_chemical_formula_sum            'C22 H21 Cl F6 N3 P Ru S Se '
_chemical_formula_weight         719.94

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'
Se Se -0.0929 2.2259 '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           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   9.3249(8)
_cell_length_b                   10.7293(9)
_cell_length_c                   24.776(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2478.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9739
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      24.23

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      1.929
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1416.0
_exptl_absorpt_coefficient_mu    2.421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.451
_exptl_absorpt_correction_T_max  0.604
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22815
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4341
_reflns_number_gt                4235
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SAINT'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0294P)²+0.1153P] 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 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.030(6)
_refine_ls_number_reflns         4341
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0202
_refine_ls_wR_factor_ref         0.0527
_refine_ls_wR_factor_gt          0.0524
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.31519(2) 0.77828(2) 0.117120(8) 0.01779(7) Uani 1 1 d . . .
Se1 Se 0.06659(3) 0.77472(3) 0.079295(10) 0.01984(8) Uani 1 1 d . . .
Cl1 Cl 0.32663(8) 0.94091(6) 0.05056(3) 0.02607(16) Uani 1 1 d . . .
P1 P 0.88096(8) 0.05459(7) 0.17316(3) 0.02272(17) Uani 1 1 d . . .
N1 N 0.3460(2) 0.6474(2) 0.05561(9) 0.0171(5) Uani 1 1 d . . .
N2 N 0.4535(3) 0.5670(2) 0.05390(9) 0.0222(5) Uani 1 1 d . . .
F1 F 0.8494(2) 0.14051(18) 0.12156(7) 0.0425(5) Uani 1 1 d . . .
F6 F 0.9402(2) 0.17153(17) 0.20567(7) 0.0354(4) Uani 1 1 d . . .
F3 F 0.8189(2) -0.06348(16) 0.14053(7) 0.0335(4) Uani 1 1 d . . .
N3 N 0.4246(3) 0.4929(2) 0.01212(10) 0.0217(5) Uani 1 1 d . . .
C19 C 0.3411(4) 0.9073(3) 0.18459(12) 0.0303(8) Uani 1 1 d . . .
H19 H 0.3150 0.9907 0.1872 0.036 Uiso 1 1 calc R . .
F2 F 0.7227(2) 0.0818(2) 0.19527(7) 0.0386(5) Uani 1 1 d . . .
C21 C 0.2821(3) 0.6860(3) 0.19401(11) 0.0275(7) Uani 1 1 d . . .
H21 H 0.2167 0.6242 0.2033 0.033 Uiso 1 1 calc R . .
C6 C -0.0359(3) 0.6369(3) 0.11209(11) 0.0208(6) Uani 1 1 d . . .
C2 C -0.1443(4) 0.4354(3) 0.11144(13) 0.0321(7) Uani 1 1 d . . .
H2 H -0.1654 0.3611 0.0938 0.039 Uiso 1 1 calc R . .
F4 F 0.9106(2) -0.03342(18) 0.22403(8) 0.0397(5) Uani 1 1 d . . .
C3 C -0.1919(4) 0.4537(3) 0.16319(13) 0.0311(7) Uani 1 1 d . . .
H3 H -0.2447 0.3917 0.1803 0.037 Uiso 1 1 calc R . .
C8 C 0.2496(3) 0.6238(3) 0.01573(11) 0.0202(6) Uani 1 1 d . . .
C9 C 0.2998(3) 0.5228(3) -0.01211(11) 0.0245(6) Uani 1 1 d . . .
H9 H 0.2571 0.4833 -0.0414 0.029 Uiso 1 1 calc R . .
C4 C -0.1620(3) 0.5635(3) 0.19007(13) 0.0302(7) Uani 1 1 d . . .
H4 H -0.1940 0.5752 0.2253 0.036 Uiso 1 1 calc R . .
C5 C -0.0840(3) 0.6561(3) 0.16430(12) 0.0270(7) Uani 1 1 d . . .
H5 H -0.0642 0.7306 0.1820 0.032 Uiso 1 1 calc R . .
C20 C 0.2453(4) 0.8144(3) 0.19967(11) 0.0290(7) Uani 1 1 d . . .
H20 H 0.1561 0.8361 0.2136 0.035 Uiso 1 1 calc R . .
C1 C -0.0649(3) 0.5267(3) 0.08505(12) 0.0273(7) Uani 1 1 d . . .
H1 H -0.0320 0.5141 0.0500 0.033 Uiso 1 1 calc R . .
F5 F 1.0371(2) 0.02559(19) 0.15075(9) 0.0439(5) Uani 1 1 d . . .
S1 S 0.43396(9) 0.23955(7) 0.01803(3) 0.02943(17) Uani 1 1 d . . .
C11 C 0.3893(3) 0.2670(3) 0.08724(12) 0.0246(6) Uani 1 1 d . . .
C7 C 0.1222(3) 0.7029(3) 0.00922(11) 0.0223(6) Uani 1 1 d . . .
H7A H 0.0437 0.6537 -0.0051 0.027 Uiso 1 1 calc R . .
H7B H 0.1427 0.7694 -0.0162 0.027 Uiso 1 1 calc R . .
C16 C 0.4881(3) 0.2415(3) 0.12755(13) 0.0294(7) Uani 1 1 d . . .
H16 H 0.5783 0.2107 0.1188 0.035 Uiso 1 1 calc R . .
C22 C 0.4178(4) 0.6543(3) 0.17440(12) 0.0312(7) Uani 1 1 d . . .
H22 H 0.4430 0.5709 0.1706 0.037 Uiso 1 1 calc R . .
C18 C 0.4798(4) 0.8737(3) 0.16516(13) 0.0332(8) Uani 1 1 d . . .
H18 H 0.5454 0.9353 0.1558 0.040 Uiso 1 1 calc R . .
C10 C 0.5189(4) 0.3866(3) 0.00159(13) 0.0282(7) Uani 1 1 d . . .
H10A H 0.6058 0.3955 0.0228 0.034 Uiso 1 1 calc R . .
H10B H 0.5458 0.3864 -0.0362 0.034 Uiso 1 1 calc R . .
C12 C 0.2556(4) 0.3129(3) 0.10048(13) 0.0320(8) Uani 1 1 d . . .
H12 H 0.1895 0.3296 0.0733 0.038 Uiso 1 1 calc R . .
C17 C 0.5168(3) 0.7482(3) 0.16026(12) 0.0343(8) Uani 1 1 d . . .
H17 H 0.6073 0.7264 0.1476 0.041 Uiso 1 1 calc R . .
C15 C 0.4515(3) 0.2621(3) 0.18105(13) 0.0342(8) Uani 1 1 d . . .
H15 H 0.5172 0.2442 0.2082 0.041 Uiso 1 1 calc R . .
C14 C 0.3182(4) 0.3090(3) 0.19431(13) 0.0334(7) Uani 1 1 d . . .
H14 H 0.2948 0.3237 0.2302 0.040 Uiso 1 1 calc R . .
C13 C 0.2190(4) 0.3342(3) 0.15398(13) 0.0336(8) Uani 1 1 d . . .
H13 H 0.1288 0.3651 0.1627 0.040 Uiso 1 1 calc R . .


_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 2.092(2) . ?
Ru1 C22 2.168(3) . ?
Ru1 C21 2.169(3) . ?
Ru1 C20 2.181(3) . ?
Ru1 C19 2.184(3) . ?
Ru1 C17 2.186(3) . ?
Ru1 C18 2.196(3) . ?
Ru1 Cl1 2.4032(7) . ?
Ru1 Se1 2.5007(4) . ?
Se1 C6 1.939(3) . ?
Se1 C7 1.969(3) . ?
P1 F5 1.589(2) . ?
P1 F6 1.5900(19) . ?
P1 F4 1.5990(19) . ?
P1 F2 1.601(2) . ?
P1 F1 1.604(2) . ?
P1 F3 1.6106(18) . ?
N1 N2 1.323(3) . ?
N1 C8 1.360(4) . ?
N2 N3 1.333(3) . ?
N3 C9 1.349(4) . ?
N3 C10 1.463(4) . ?
C19 C20 1.390(5) . ?
C19 C18 1.426(5) . ?
C19 H19 0.9300 . ?
C21 C22 1.397(5) . ?
C21 C20 1.426(5) . ?
C21 H21 0.9300 . ?
C6 C1 1.386(4) . ?
C6 C5 1.385(4) . ?
C2 C3 1.371(5) . ?
C2 C1 1.392(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(5) . ?
C3 H3 0.9300 . ?
C8 C9 1.367(4) . ?
C8 C7 1.469(4) . ?
C9 H9 0.9300 . ?
C4 C5 1.387(4) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C20 H20 0.9300 . ?
C1 H1 0.9300 . ?
S1 C11 1.789(3) . ?
S1 C10 1.812(3) . ?
C11 C12 1.380(5) . ?
C11 C16 1.386(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C16 C15 1.387(5) . ?
C16 H16 0.9300 . ?
C22 C17 1.411(5) . ?
C22 H22 0.9300 . ?
C18 C17 1.395(5) . ?
C18 H18 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C12 C13 1.388(5) . ?
C12 H12 0.9300 . ?
C17 H17 0.9300 . ?
C15 C14 1.381(5) . ?
C15 H15 0.9300 . ?
C14 C13 1.388(5) . ?
C14 H14 0.9300 . ?
C13 H13 0.9300 . ?

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 C22 90.26(10) . . ?
N1 Ru1 C21 110.67(10) . . ?
C22 Ru1 C21 37.59(13) . . ?
N1 Ru1 C20 147.48(11) . . ?
C22 Ru1 C20 68.09(12) . . ?
C21 Ru1 C20 38.27(12) . . ?
N1 Ru1 C19 165.43(11) . . ?
C22 Ru1 C19 80.72(12) . . ?
C21 Ru1 C19 68.45(12) . . ?
C20 Ru1 C19 37.14(12) . . ?
N1 Ru1 C17 97.99(10) . . ?
C22 Ru1 C17 37.81(13) . . ?
C21 Ru1 C17 68.02(12) . . ?
C20 Ru1 C17 79.91(12) . . ?
C19 Ru1 C17 67.92(12) . . ?
N1 Ru1 C18 127.71(11) . . ?
C22 Ru1 C18 67.82(13) . . ?
C21 Ru1 C18 80.57(12) . . ?
C20 Ru1 C18 67.54(12) . . ?
C19 Ru1 C18 38.01(13) . . ?
C17 Ru1 C18 37.12(13) . . ?
N1 Ru1 Cl1 88.93(6) . . ?
C22 Ru1 Cl1 151.06(10) . . ?
C21 Ru1 Cl1 160.12(9) . . ?
C20 Ru1 Cl1 121.86(9) . . ?
C19 Ru1 Cl1 93.45(9) . . ?
C17 Ru1 Cl1 113.85(9) . . ?
C18 Ru1 Cl1 90.14(9) . . ?
N1 Ru1 Se1 81.03(6) . . ?
C22 Ru1 Se1 130.18(10) . . ?
C21 Ru1 Se1 100.97(8) . . ?
C20 Ru1 Se1 94.42(9) . . ?
C19 Ru1 Se1 113.53(9) . . ?
C17 Ru1 Se1 167.96(9) . . ?
C18 Ru1 Se1 149.14(9) . . ?
Cl1 Ru1 Se1 78.18(2) . . ?
C6 Se1 C7 101.60(13) . . ?
C6 Se1 Ru1 108.15(8) . . ?
C7 Se1 Ru1 95.29(8) . . ?
F5 P1 F6 90.76(11) . . ?
F5 P1 F4 90.07(12) . . ?
F6 P1 F4 90.38(10) . . ?
F5 P1 F2 179.05(12) . . ?
F6 P1 F2 90.19(11) . . ?
F4 P1 F2 89.85(12) . . ?
F5 P1 F1 90.12(12) . . ?
F6 P1 F1 90.81(11) . . ?
F4 P1 F1 178.80(12) . . ?
F2 P1 F1 89.93(11) . . ?
F5 P1 F3 90.00(11) . . ?
F6 P1 F3 179.24(12) . . ?
F4 P1 F3 89.62(10) . . ?
F2 P1 F3 89.05(11) . . ?
F1 P1 F3 89.19(10) . . ?
N2 N1 C8 110.9(2) . . ?
N2 N1 Ru1 124.40(17) . . ?
C8 N1 Ru1 124.30(18) . . ?
N1 N2 N3 105.1(2) . . ?
N2 N3 C9 112.2(2) . . ?
N2 N3 C10 118.8(2) . . ?
C9 N3 C10 128.7(3) . . ?
C20 C19 C18 119.5(3) . . ?
C20 C19 Ru1 71.33(17) . . ?
C18 C19 Ru1 71.45(17) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
Ru1 C19 H19 129.3 . . ?
C22 C21 C20 119.1(3) . . ?
C22 C21 Ru1 71.14(17) . . ?
C20 C21 Ru1 71.32(17) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
Ru1 C21 H21 129.4 . . ?
C1 C6 C5 121.0(3) . . ?
C1 C6 Se1 123.0(2) . . ?
C5 C6 Se1 116.0(2) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 120.5(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
N1 C8 C9 106.8(3) . . ?
N1 C8 C7 120.5(2) . . ?
C9 C8 C7 132.8(3) . . ?
N3 C9 C8 105.0(3) . . ?
N3 C9 H9 127.5 . . ?
C8 C9 H9 127.5 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 119.6(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C19 C20 C21 120.8(3) . . ?
C19 C20 Ru1 71.53(17) . . ?
C21 C20 Ru1 70.40(17) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
Ru1 C20 H20 131.3 . . ?
C6 C1 C2 118.5(3) . . ?
C6 C1 H1 120.7 . . ?
C2 C1 H1 120.7 . . ?
C11 S1 C10 100.03(14) . . ?
C12 C11 C16 120.0(3) . . ?
C12 C11 S1 119.8(2) . . ?
C16 C11 S1 120.2(2) . . ?
C8 C7 Se1 110.02(19) . . ?
C8 C7 H7A 109.7 . . ?
Se1 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
Se1 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C11 C16 C15 119.6(3) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C21 C22 C17 120.4(3) . . ?
C21 C22 Ru1 71.27(18) . . ?
C17 C22 Ru1 71.82(18) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
Ru1 C22 H22 129.5 . . ?
C17 C18 C19 119.8(3) . . ?
C17 C18 Ru1 71.08(19) . . ?
C19 C18 Ru1 70.54(18) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
Ru1 C18 H18 131.0 . . ?
N3 C10 S1 112.1(2) . . ?
N3 C10 H10A 109.2 . . ?
S1 C10 H10A 109.2 . . ?
N3 C10 H10B 109.2 . . ?
S1 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C11 C12 C13 120.5(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C18 C17 C22 120.4(3) . . ?
C18 C17 Ru1 71.80(19) . . ?
C22 C17 Ru1 70.37(17) . . ?
C18 C17 H17 119.8 . . ?
C22 C17 H17 119.8 . . ?
Ru1 C17 H17 130.7 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?

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 Se1 C6 84.49(11) . . . . ?
C22 Ru1 Se1 C6 1.80(14) . . . . ?
C21 Ru1 Se1 C6 -24.98(13) . . . . ?
C20 Ru1 Se1 C6 -63.07(13) . . . . ?
C19 Ru1 Se1 C6 -96.10(13) . . . . ?
C17 Ru1 Se1 C6 -1.8(4) . . . . ?
C18 Ru1 Se1 C6 -114.9(2) . . . . ?
Cl1 Ru1 Se1 C6 175.28(9) . . . . ?
N1 Ru1 Se1 C7 -19.56(11) . . . . ?
C22 Ru1 Se1 C7 -102.25(14) . . . . ?
C21 Ru1 Se1 C7 -129.04(12) . . . . ?
C20 Ru1 Se1 C7 -167.13(12) . . . . ?
C19 Ru1 Se1 C7 159.84(13) . . . . ?
C17 Ru1 Se1 C7 -105.8(4) . . . . ?
C18 Ru1 Se1 C7 141.0(2) . . . . ?
Cl1 Ru1 Se1 C7 71.22(9) . . . . ?
C22 Ru1 N1 N2 -29.8(2) . . . . ?
C21 Ru1 N1 N2 -62.1(2) . . . . ?
C20 Ru1 N1 N2 -76.4(3) . . . . ?
C19 Ru1 N1 N2 21.6(5) . . . . ?
C17 Ru1 N1 N2 7.3(2) . . . . ?
C18 Ru1 N1 N2 31.9(3) . . . . ?
Cl1 Ru1 N1 N2 121.3(2) . . . . ?
Se1 Ru1 N1 N2 -160.5(2) . . . . ?
C22 Ru1 N1 C8 142.0(2) . . . . ?
C21 Ru1 N1 C8 109.7(2) . . . . ?
C20 Ru1 N1 C8 95.4(3) . . . . ?
C19 Ru1 N1 C8 -166.6(4) . . . . ?
C17 Ru1 N1 C8 179.1(2) . . . . ?
C18 Ru1 N1 C8 -156.3(2) . . . . ?
Cl1 Ru1 N1 C8 -66.9(2) . . . . ?
Se1 Ru1 N1 C8 11.3(2) . . . . ?
C8 N1 N2 N3 0.5(3) . . . . ?
Ru1 N1 N2 N3 173.29(16) . . . . ?
N1 N2 N3 C9 -1.2(3) . . . . ?
N1 N2 N3 C10 -175.5(2) . . . . ?
N1 Ru1 C19 C20 -118.2(4) . . . . ?
C22 Ru1 C19 C20 -65.8(2) . . . . ?
C21 Ru1 C19 C20 -28.76(19) . . . . ?
C17 Ru1 C19 C20 -102.9(2) . . . . ?
C18 Ru1 C19 C20 -131.4(3) . . . . ?
Cl1 Ru1 C19 C20 142.78(18) . . . . ?
Se1 Ru1 C19 C20 64.2(2) . . . . ?
N1 Ru1 C19 C18 13.3(5) . . . . ?
C22 Ru1 C19 C18 65.7(2) . . . . ?
C21 Ru1 C19 C18 102.7(2) . . . . ?
C20 Ru1 C19 C18 131.4(3) . . . . ?
C17 Ru1 C19 C18 28.6(2) . . . . ?
Cl1 Ru1 C19 C18 -85.80(19) . . . . ?
Se1 Ru1 C19 C18 -164.41(17) . . . . ?
N1 Ru1 C21 C22 61.2(2) . . . . ?
C20 Ru1 C21 C22 -131.2(3) . . . . ?
C19 Ru1 C21 C22 -103.2(2) . . . . ?
C17 Ru1 C21 C22 -29.27(19) . . . . ?
C18 Ru1 C21 C22 -65.7(2) . . . . ?
Cl1 Ru1 C21 C22 -128.8(2) . . . . ?
Se1 Ru1 C21 C22 145.64(17) . . . . ?
N1 Ru1 C21 C20 -167.63(18) . . . . ?
C22 Ru1 C21 C20 131.2(3) . . . . ?
C19 Ru1 C21 C20 27.97(19) . . . . ?
C17 Ru1 C21 C20 101.9(2) . . . . ?
C18 Ru1 C21 C20 65.5(2) . . . . ?
Cl1 Ru1 C21 C20 2.4(4) . . . . ?
Se1 Ru1 C21 C20 -83.17(18) . . . . ?
C7 Se1 C6 C1 -5.4(3) . . . . ?
Ru1 Se1 C6 C1 -105.0(2) . . . . ?
C7 Se1 C6 C5 176.8(2) . . . . ?
Ru1 Se1 C6 C5 77.3(2) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
N2 N1 C8 C9 0.3(3) . . . . ?
Ru1 N1 C8 C9 -172.47(18) . . . . ?
N2 N1 C8 C7 -179.0(2) . . . . ?
Ru1 N1 C8 C7 8.3(3) . . . . ?
N2 N3 C9 C8 1.4(3) . . . . ?
C10 N3 C9 C8 174.9(3) . . . . ?
N1 C8 C9 N3 -1.0(3) . . . . ?
C7 C8 C9 N3 178.1(3) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C3 C4 C5 C6 -0.6(5) . . . . ?
C1 C6 C5 C4 0.3(4) . . . . ?
Se1 C6 C5 C4 178.1(2) . . . . ?
C18 C19 C20 C21 -2.4(5) . . . . ?
Ru1 C19 C20 C21 52.4(3) . . . . ?
C18 C19 C20 Ru1 -54.8(3) . . . . ?
C22 C21 C20 C19 1.7(4) . . . . ?
Ru1 C21 C20 C19 -52.9(3) . . . . ?
C22 C21 C20 Ru1 54.6(2) . . . . ?
N1 Ru1 C20 C19 155.6(2) . . . . ?
C22 Ru1 C20 C19 104.1(2) . . . . ?
C21 Ru1 C20 C19 133.7(3) . . . . ?
C17 Ru1 C20 C19 66.6(2) . . . . ?
C18 Ru1 C20 C19 30.0(2) . . . . ?
Cl1 Ru1 C20 C19 -45.3(2) . . . . ?
Se1 Ru1 C20 C19 -124.13(18) . . . . ?
N1 Ru1 C20 C21 21.9(3) . . . . ?
C22 Ru1 C20 C21 -29.66(19) . . . . ?
C19 Ru1 C20 C21 -133.7(3) . . . . ?
C17 Ru1 C20 C21 -67.2(2) . . . . ?
C18 Ru1 C20 C21 -103.8(2) . . . . ?
Cl1 Ru1 C20 C21 -179.05(15) . . . . ?
Se1 Ru1 C20 C21 102.13(18) . . . . ?
C5 C6 C1 C2 0.3(4) . . . . ?
Se1 C6 C1 C2 -177.4(2) . . . . ?
C3 C2 C1 C6 -0.5(5) . . . . ?
C10 S1 C11 C12 93.4(3) . . . . ?
C10 S1 C11 C16 -87.0(3) . . . . ?
N1 C8 C7 Se1 -28.3(3) . . . . ?
C9 C8 C7 Se1 152.7(3) . . . . ?
C6 Se1 C7 C8 -80.2(2) . . . . ?
Ru1 Se1 C7 C8 29.6(2) . . . . ?
C12 C11 C16 C15 0.1(5) . . . . ?
S1 C11 C16 C15 -179.4(3) . . . . ?
C20 C21 C22 C17 -0.2(4) . . . . ?
Ru1 C21 C22 C17 54.5(2) . . . . ?
C20 C21 C22 Ru1 -54.7(2) . . . . ?
N1 Ru1 C22 C21 -124.94(18) . . . . ?
C20 Ru1 C22 C21 30.16(19) . . . . ?
C19 Ru1 C22 C21 66.6(2) . . . . ?
C17 Ru1 C22 C21 132.3(3) . . . . ?
C18 Ru1 C22 C21 103.9(2) . . . . ?
Cl1 Ru1 C22 C21 146.80(17) . . . . ?
Se1 Ru1 C22 C21 -46.5(2) . . . . ?
N1 Ru1 C22 C17 102.76(19) . . . . ?
C21 Ru1 C22 C17 -132.3(3) . . . . ?
C20 Ru1 C22 C17 -102.1(2) . . . . ?
C19 Ru1 C22 C17 -65.7(2) . . . . ?
C18 Ru1 C22 C17 -28.44(19) . . . . ?
Cl1 Ru1 C22 C17 14.5(3) . . . . ?
Se1 Ru1 C22 C17 -178.79(14) . . . . ?
C20 C19 C18 C17 1.5(5) . . . . ?
Ru1 C19 C18 C17 -53.2(3) . . . . ?
C20 C19 C18 Ru1 54.7(3) . . . . ?
N1 Ru1 C18 C17 -43.1(2) . . . . ?
C22 Ru1 C18 C17 28.9(2) . . . . ?
C21 Ru1 C18 C17 65.8(2) . . . . ?
C20 Ru1 C18 C17 103.4(2) . . . . ?
C19 Ru1 C18 C17 132.8(3) . . . . ?
Cl1 Ru1 C18 C17 -131.82(19) . . . . ?
Se1 Ru1 C18 C17 161.47(15) . . . . ?
N1 Ru1 C18 C19 -175.82(17) . . . . ?
C22 Ru1 C18 C19 -103.8(2) . . . . ?
C21 Ru1 C18 C19 -66.9(2) . . . . ?
C20 Ru1 C18 C19 -29.3(2) . . . . ?
C17 Ru1 C18 C19 -132.8(3) . . . . ?
Cl1 Ru1 C18 C19 95.43(19) . . . . ?
Se1 Ru1 C18 C19 28.7(3) . . . . ?
N2 N3 C10 S1 108.1(2) . . . . ?
C9 N3 C10 S1 -65.1(3) . . . . ?
C11 S1 C10 N3 -56.4(2) . . . . ?
C16 C11 C12 C13 0.2(5) . . . . ?
S1 C11 C12 C13 179.7(3) . . . . ?
C19 C18 C17 C22 0.0(5) . . . . ?
Ru1 C18 C17 C22 -52.9(3) . . . . ?
C19 C18 C17 Ru1 53.0(3) . . . . ?
C21 C22 C17 C18 -0.7(4) . . . . ?
Ru1 C22 C17 C18 53.6(3) . . . . ?
C21 C22 C17 Ru1 -54.3(2) . . . . ?
N1 Ru1 C17 C18 146.94(19) . . . . ?
C22 Ru1 C17 C18 -133.0(3) . . . . ?
C21 Ru1 C17 C18 -103.9(2) . . . . ?
C20 Ru1 C17 C18 -65.9(2) . . . . ?
C19 Ru1 C17 C18 -29.2(2) . . . . ?
Cl1 Ru1 C17 C18 54.6(2) . . . . ?
Se1 Ru1 C17 C18 -128.6(4) . . . . ?
N1 Ru1 C17 C22 -80.01(19) . . . . ?
C21 Ru1 C17 C22 29.12(18) . . . . ?
C20 Ru1 C17 C22 67.11(19) . . . . ?
C19 Ru1 C17 C22 103.8(2) . . . . ?
C18 Ru1 C17 C22 133.0(3) . . . . ?
Cl1 Ru1 C17 C22 -172.39(16) . . . . ?
Se1 Ru1 C17 C22 4.4(5) . . . . ?
C11 C16 C15 C14 -0.7(5) . . . . ?
C16 C15 C14 C13 0.9(5) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C15 C14 C13 C12 -0.6(5) . . . . ?

_diffrn_measured_fraction_theta_max o.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.064
####################################################################### 
# 
# 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_complex4
_audit_block_doi                 10.5517/cc1j19zv
_database_code_depnum_ccdc_archive 'CCDC 1401447'
_audit_update_record             
;
2015-09-18 deposited with the CCDC.
2015-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H21 Cl N3 Ru Se2, F6 P'
_chemical_formula_sum            'C22 H21 Cl F6 N3 P Ru Se2'
_chemical_formula_weight         766.83

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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           Orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21 '
_symmetry_space_group_name_Hall  'P 2ac 2ab '

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

_cell_length_a                   9.591(5)
_cell_length_b                   10.922(6)
_cell_length_c                   25.180(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2638(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6380
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      25.94

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_exptl_crystal_density_meas      1.931
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488.0
_exptl_absorpt_coefficient_mu    3.576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.317
_exptl_absorpt_correction_T_max  0.358
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19589
_diffrn_reflns_av_R_equivalents  0.1329
_diffrn_reflns_av_sigmaI/netI    0.1005
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4609
_reflns_number_gt                3649
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0699P)²+0.0000P] 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 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.040(18)
_refine_ls_number_reflns         4609
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1432
_refine_ls_wR_factor_gt          0.1293
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5866(14) 0.1638(11) 0.1620(5) 0.059(3) Uani 1 1 d . . .
H1 H 0.5706 0.2393 0.1780 0.071 Uiso 1 1 calc R . .
C2 C 0.6637(14) 0.0739(12) 0.1889(4) 0.057(3) Uani 1 1 d . . .
H2 H 0.6995 0.0897 0.2225 0.069 Uiso 1 1 calc R . .
C3 C 0.6861(15) -0.0375(11) 0.1650(4) 0.054(3) Uani 1 1 d . . .
H3 H 0.7380 -0.0975 0.1823 0.065 Uiso 1 1 calc R . .
C4 C 0.6308(14) -0.0598(12) 0.1152(5) 0.064(4) Uani 1 1 d . . .
H4 H 0.6428 -0.1364 0.0997 0.076 Uiso 1 1 calc R . .
C5 C 0.5585(16) 0.0292(10) 0.0882(4) 0.060(4) Uani 1 1 d . . .
H5 H 0.5262 0.0143 0.0539 0.072 Uiso 1 1 calc R . .
C6 C 0.5344(13) 0.1403(9) 0.1120(4) 0.044(3) Uani 1 1 d . . .
C7 C 0.3811(11) 0.1989(10) 0.0090(3) 0.045(3) Uani 1 1 d . . .
H7A H 0.3620 0.2625 -0.0168 0.054 Uiso 1 1 calc R . .
H7B H 0.4569 0.1489 -0.0044 0.054 Uiso 1 1 calc R . .
C8 C 0.2576(11) 0.1236(9) 0.0163(3) 0.035(2) Uani 1 1 d . . .
C9 C 0.2028(13) 0.0214(9) -0.0107(3) 0.045(3) Uani 1 1 d . . .
H9 H 0.2422 -0.0197 -0.0394 0.053 Uiso 1 1 calc R . .
C10 C -0.0141(15) -0.1055(9) 0.0026(4) 0.055(3) Uani 1 1 d . . .
H10A H -0.0400 -0.1034 -0.0346 0.066 Uiso 1 1 calc R . .
H10B H -0.0983 -0.0954 0.0235 0.066 Uiso 1 1 calc R . .
C11 C 0.1133(12) -0.2320(10) 0.0933(4) 0.046(3) Uani 1 1 d . . .
C12 C 0.0101(12) -0.2464(11) 0.1317(4) 0.060(4) Uani 1 1 d . . .
H12 H -0.0794 -0.2713 0.1224 0.072 Uiso 1 1 calc R . .
C13 C 0.0451(17) -0.2222(16) 0.1845(5) 0.082(4) Uani 1 1 d . . .
H13 H -0.0225 -0.2319 0.2106 0.098 Uiso 1 1 calc R . .
C14 C 0.1750(18) -0.1850(12) 0.1988(5) 0.071(4) Uani 1 1 d . . .
H14 H 0.1962 -0.1704 0.2343 0.086 Uiso 1 1 calc R . .
C15 C 0.2748(18) -0.1692(13) 0.1601(5) 0.079(5) Uani 1 1 d . . .
H15 H 0.3635 -0.1425 0.1695 0.095 Uiso 1 1 calc R . .
C16 C 0.2439(15) -0.1929(11) 0.1067(5) 0.062(4) Uani 1 1 d . . .
H16 H 0.3116 -0.1821 0.0807 0.075 Uiso 1 1 calc R . .
C17 C 0.0896(14) 0.1683(13) 0.1736(4) 0.059(4) Uani 1 1 d . . .
H17 H 0.0671 0.0832 0.1647 0.071 Uiso 1 1 calc R . .
C18 C -0.0033(13) 0.2629(16) 0.1584(4) 0.073(5) Uani 1 1 d . . .
H18 H -0.0890 0.2425 0.1391 0.088 Uiso 1 1 calc R . .
C19 C 0.0398(17) 0.3863(13) 0.1620(5) 0.065(4) Uani 1 1 d . . .
H19 H -0.0157 0.4512 0.1455 0.079 Uiso 1 1 calc R . .
C20 C 0.1738(17) 0.4116(13) 0.1811(4) 0.064(4) Uani 1 1 d . . .
H20 H 0.2109 0.4945 0.1768 0.077 Uiso 1 1 calc R . .
C21 C 0.2608(16) 0.3225(14) 0.1966(4) 0.068(4) Uani 1 1 d . . .
H21 H 0.3589 0.3423 0.2032 0.081 Uiso 1 1 calc R . .
C22 C 0.2197(14) 0.1961(12) 0.1926(4) 0.053(3) Uani 1 1 d . . .
H22 H 0.2892 0.1312 0.1972 0.063 Uiso 1 1 calc R . .
Cl1 Cl 0.1816(4) 0.4377(2) 0.04615(10) 0.0507(7) Uani 1 1 d . . .
F1 F 0.5904(10) 0.4726(8) 0.2204(3) 0.097(3) Uani 1 1 d . . .
F2 F 0.5691(10) 0.6710(7) 0.2028(3) 0.087(3) Uani 1 1 d . . .
F3 F 0.7787(9) 0.5807(9) 0.1969(3) 0.094(3) Uani 1 1 d . . .
F4 F 0.6679(11) 0.6411(7) 0.1218(3) 0.097(3) Uani 1 1 d . . .
F5 F 0.6906(11) 0.4428(7) 0.1392(3) 0.080(2) Uani 1 1 d . . .
F6 F 0.4796(10) 0.5337(9) 0.1454(4) 0.103(3) Uani 1 1 d . . .
N3 N 0.0805(10) -0.0045(7) 0.0138(3) 0.043(2) Uani 1 1 d . . .
N2 N 0.0560(10) 0.0716(7) 0.0542(3) 0.040(2) Uani 1 1 d . . .
N1 N 0.1593(10) 0.1508(7) 0.0559(3) 0.039(2) Uani 1 1 d . . .
P1 P 0.6284(4) 0.5585(3) 0.17147(11) 0.0494(8) Uani 1 1 d . . .
Ru1 Ru 0.19231(9) 0.28311(8) 0.11482(3) 0.0356(2) Uani 1 1 d . . .
Se1 Se 0.43666(12) 0.27470(10) 0.07753(3) 0.0408(3) Uani 1 1 d . . .
Se2 Se 0.06977(15) -0.26576(10) 0.01902(4) 0.0564(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 C6 1.379(15) . ?
C1 C2 1.403(16) . ?
C1 H1 0.9300 . ?
C2 C3 1.374(16) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(14) . ?
C5 H5 0.9300 . ?
C6 Se1 1.946(10) . ?
C7 C8 1.454(14) . ?
C7 Se1 1.986(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N1 1.404(12) . ?
C8 C9 1.410(14) . ?
C9 N3 1.355(14) . ?
C9 H9 0.9300 . ?
C10 N3 1.456(14) . ?
C10 Se2 1.970(11) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.366(17) . ?
C11 C12 1.392(15) . ?
C11 Se2 1.952(10) . ?
C12 C13 1.396(17) . ?
C12 H12 0.9300 . ?
C13 C14 1.36(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.377(19) . ?
C14 H14 0.9300 . ?
C15 C16 1.400(16) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.371(17) . ?
C17 C18 1.418(19) . ?
C17 Ru1 2.175(11) . ?
C17 H17 0.9800 . ?
C18 C19 1.412(19) . ?
C18 Ru1 2.184(11) . ?
C18 H18 0.9800 . ?
C19 C20 1.40(2) . ?
C19 Ru1 2.196(12) . ?
C19 H19 0.9800 . ?
C20 C21 1.340(18) . ?
C20 Ru1 2.188(11) . ?
C20 H20 0.9800 . ?
C21 C22 1.439(19) . ?
C21 Ru1 2.204(10) . ?
C21 H21 0.9800 . ?
C22 Ru1 2.193(9) . ?
C22 H22 0.9800 . ?
Cl1 Ru1 2.419(3) . ?
F1 P1 1.591(8) . ?
F2 P1 1.567(8) . ?
F3 P1 1.596(9) . ?
F4 P1 1.588(7) . ?
F5 P1 1.617(8) . ?
F6 P1 1.595(9) . ?
N3 N2 1.335(11) . ?
N2 N1 1.316(11) . ?
N1 Ru1 2.096(7) . ?
Ru1 Se1 2.5262(19) . ?

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
C6 C1 C2 120.1(11) . . ?
C6 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C3 C2 C1 119.5(10) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.5(11) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 121.2(12) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C6 C5 C4 119.5(11) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C1 120.2(10) . . ?
C5 C6 Se1 123.5(8) . . ?
C1 C6 Se1 116.2(8) . . ?
C8 C7 Se1 110.2(6) . . ?
C8 C7 H7A 109.6 . . ?
Se1 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
Se1 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
N1 C8 C9 105.1(9) . . ?
N1 C8 C7 121.2(9) . . ?
C9 C8 C7 133.7(10) . . ?
N3 C9 C8 105.5(8) . . ?
N3 C9 H9 127.2 . . ?
C8 C9 H9 127.2 . . ?
N3 C10 Se2 112.2(8) . . ?
N3 C10 H10A 109.2 . . ?
Se2 C10 H10A 109.2 . . ?
N3 C10 H10B 109.2 . . ?
Se2 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C16 C11 C12 121.1(10) . . ?
C16 C11 Se2 119.5(9) . . ?
C12 C11 Se2 119.5(8) . . ?
C11 C12 C13 117.9(11) . . ?
C11 C12 H12 121.0 . . ?
C13 C12 H12 121.0 . . ?
C14 C13 C12 122.0(12) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 119.1(12) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C16 120.6(15) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 119.3(12) . . ?
C11 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C22 C17 C18 120.3(12) . . ?
C22 C17 Ru1 72.4(6) . . ?
C18 C17 Ru1 71.4(7) . . ?
C22 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
Ru1 C17 H17 119.4 . . ?
C19 C18 C17 119.6(12) . . ?
C19 C18 Ru1 71.6(7) . . ?
C17 C18 Ru1 70.7(7) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
Ru1 C18 H18 119.7 . . ?
C20 C19 C18 118.6(13) . . ?
C20 C19 Ru1 71.1(7) . . ?
C18 C19 Ru1 70.7(7) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
Ru1 C19 H19 120.2 . . ?
C21 C20 C19 121.9(14) . . ?
C21 C20 Ru1 72.9(7) . . ?
C19 C20 Ru1 71.7(6) . . ?
C21 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
Ru1 C20 H20 118.5 . . ?
C20 C21 C22 120.4(13) . . ?
C20 C21 Ru1 71.6(7) . . ?
C22 C21 Ru1 70.5(6) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
Ru1 C21 H21 119.1 . . ?
C17 C22 C21 119.1(12) . . ?
C17 C22 Ru1 71.0(6) . . ?
C21 C22 Ru1 71.3(6) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
Ru1 C22 H22 120.0 . . ?
N2 N3 C9 111.7(9) . . ?
N2 N3 C10 120.6(10) . . ?
C9 N3 C10 127.5(9) . . ?
N1 N2 N3 107.5(8) . . ?
N2 N1 C8 110.2(8) . . ?
N2 N1 Ru1 126.1(6) . . ?
C8 N1 Ru1 123.1(7) . . ?
F2 P1 F4 92.2(4) . . ?
F2 P1 F1 89.4(4) . . ?
F4 P1 F1 178.4(5) . . ?
F2 P1 F6 90.9(5) . . ?
F4 P1 F6 89.1(5) . . ?
F1 P1 F6 90.8(5) . . ?
F2 P1 F3 90.4(5) . . ?
F4 P1 F3 90.9(5) . . ?
F1 P1 F3 89.2(5) . . ?
F6 P1 F3 178.7(5) . . ?
F2 P1 F5 179.6(6) . . ?
F4 P1 F5 87.7(4) . . ?
F1 P1 F5 90.7(4) . . ?
F6 P1 F5 89.4(5) . . ?
F3 P1 F5 89.3(5) . . ?
N1 Ru1 C17 90.9(4) . . ?
N1 Ru1 C18 99.0(5) . . ?
C17 Ru1 C18 38.0(5) . . ?
N1 Ru1 C20 166.0(5) . . ?
C17 Ru1 C20 79.3(5) . . ?
C18 Ru1 C20 67.2(6) . . ?
N1 Ru1 C22 110.6(4) . . ?
C17 Ru1 C22 36.6(5) . . ?
C18 Ru1 C22 67.1(5) . . ?
C20 Ru1 C22 66.8(5) . . ?
N1 Ru1 C19 129.5(5) . . ?
C17 Ru1 C19 68.1(5) . . ?
C18 Ru1 C19 37.6(5) . . ?
C20 Ru1 C19 37.2(6) . . ?
C22 Ru1 C19 79.6(5) . . ?
N1 Ru1 C21 147.3(5) . . ?
C17 Ru1 C21 67.2(5) . . ?
C18 Ru1 C21 78.8(5) . . ?
C20 Ru1 C21 35.5(5) . . ?
C22 Ru1 C21 38.2(5) . . ?
C19 Ru1 C21 66.0(5) . . ?
N1 Ru1 Cl1 88.2(2) . . ?
C17 Ru1 Cl1 150.4(4) . . ?
C18 Ru1 Cl1 113.1(4) . . ?
C20 Ru1 Cl1 95.4(4) . . ?
C22 Ru1 Cl1 161.1(3) . . ?
C19 Ru1 Cl1 90.0(4) . . ?
C21 Ru1 Cl1 123.0(4) . . ?
N1 Ru1 Se1 81.5(3) . . ?
C17 Ru1 Se1 130.7(4) . . ?
C18 Ru1 Se1 168.4(4) . . ?
C20 Ru1 Se1 112.5(4) . . ?
C22 Ru1 Se1 101.8(3) . . ?
C19 Ru1 Se1 146.9(5) . . ?
C21 Ru1 Se1 94.5(4) . . ?
Cl1 Ru1 Se1 78.40(9) . . ?
C6 Se1 C7 101.7(4) . . ?
C6 Se1 Ru1 108.0(3) . . ?
C7 Se1 Ru1 95.1(3) . . ?
C11 Se2 C10 96.9(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
C6 C1 C2 C3 0(2) . . . . ?
C1 C2 C3 C4 -1(2) . . . . ?
C2 C3 C4 C5 3(2) . . . . ?
C3 C4 C5 C6 -3(2) . . . . ?
C4 C5 C6 C1 2(2) . . . . ?
C4 C5 C6 Se1 178.8(11) . . . . ?
C2 C1 C6 C5 0(2) . . . . ?
C2 C1 C6 Se1 -177.2(10) . . . . ?
Se1 C7 C8 N1 29.0(11) . . . . ?
Se1 C7 C8 C9 -154.4(10) . . . . ?
N1 C8 C9 N3 -0.2(10) . . . . ?
C7 C8 C9 N3 -177.2(10) . . . . ?
C16 C11 C12 C13 -1(2) . . . . ?
Se2 C11 C12 C13 179.6(11) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C12 C13 C14 C15 1(2) . . . . ?
C13 C14 C15 C16 -1(2) . . . . ?
C12 C11 C16 C15 1(2) . . . . ?
Se2 C11 C16 C15 -179.8(10) . . . . ?
C14 C15 C16 C11 0(2) . . . . ?
C22 C17 C18 C19 1.2(16) . . . . ?
Ru1 C17 C18 C19 -54.3(9) . . . . ?
C22 C17 C18 Ru1 55.5(9) . . . . ?
C17 C18 C19 C20 -0.5(16) . . . . ?
Ru1 C18 C19 C20 -54.4(10) . . . . ?
C17 C18 C19 Ru1 53.9(9) . . . . ?
C18 C19 C20 C21 -0.9(18) . . . . ?
Ru1 C19 C20 C21 -55.2(11) . . . . ?
C18 C19 C20 Ru1 54.2(9) . . . . ?
C19 C20 C21 C22 1.7(18) . . . . ?
Ru1 C20 C21 C22 -52.9(10) . . . . ?
C19 C20 C21 Ru1 54.6(11) . . . . ?
C18 C17 C22 C21 -0.4(16) . . . . ?
Ru1 C17 C22 C21 54.6(9) . . . . ?
C18 C17 C22 Ru1 -55.0(9) . . . . ?
C20 C21 C22 C17 -1.0(16) . . . . ?
Ru1 C21 C22 C17 -54.4(9) . . . . ?
C20 C21 C22 Ru1 53.4(10) . . . . ?
C8 C9 N3 N2 -1.0(11) . . . . ?
C8 C9 N3 C10 -176.9(9) . . . . ?
Se2 C10 N3 N2 -110.0(9) . . . . ?
Se2 C10 N3 C9 65.6(11) . . . . ?
C9 N3 N2 N1 1.9(10) . . . . ?
C10 N3 N2 N1 178.2(8) . . . . ?
N3 N2 N1 C8 -2.1(10) . . . . ?
N3 N2 N1 Ru1 -173.5(6) . . . . ?
C9 C8 N1 N2 1.4(10) . . . . ?
C7 C8 N1 N2 178.9(8) . . . . ?
C9 C8 N1 Ru1 173.2(6) . . . . ?
C7 C8 N1 Ru1 -9.3(12) . . . . ?
N2 N1 Ru1 C17 28.8(8) . . . . ?
C8 N1 Ru1 C17 -141.6(8) . . . . ?
N2 N1 Ru1 C18 -8.4(9) . . . . ?
C8 N1 Ru1 C18 -178.9(8) . . . . ?
N2 N1 Ru1 C20 -16(2) . . . . ?
C8 N1 Ru1 C20 173.4(17) . . . . ?
N2 N1 Ru1 C22 60.4(9) . . . . ?
C8 N1 Ru1 C22 -110.1(8) . . . . ?
N2 N1 Ru1 C19 -33.0(10) . . . . ?
C8 N1 Ru1 C19 156.5(7) . . . . ?
N2 N1 Ru1 C21 74.9(12) . . . . ?
C8 N1 Ru1 C21 -95.6(10) . . . . ?
N2 N1 Ru1 Cl1 -121.6(8) . . . . ?
C8 N1 Ru1 Cl1 68.0(7) . . . . ?
N2 N1 Ru1 Se1 159.9(8) . . . . ?
C8 N1 Ru1 Se1 -10.6(7) . . . . ?
C22 C17 Ru1 N1 124.7(8) . . . . ?
C18 C17 Ru1 N1 -103.5(8) . . . . ?
C22 C17 Ru1 C18 -131.8(11) . . . . ?
C22 C17 Ru1 C20 -65.3(9) . . . . ?
C18 C17 Ru1 C20 66.4(8) . . . . ?
C18 C17 Ru1 C22 131.8(11) . . . . ?
C22 C17 Ru1 C19 -102.4(8) . . . . ?
C18 C17 Ru1 C19 29.3(7) . . . . ?
C22 C17 Ru1 C21 -30.3(8) . . . . ?
C18 C17 Ru1 C21 101.5(9) . . . . ?
C22 C17 Ru1 Cl1 -147.3(7) . . . . ?
C18 C17 Ru1 Cl1 -15.6(11) . . . . ?
C22 C17 Ru1 Se1 45.2(9) . . . . ?
C18 C17 Ru1 Se1 176.9(6) . . . . ?
C19 C18 Ru1 N1 -148.3(7) . . . . ?
C17 C18 Ru1 N1 79.8(7) . . . . ?
C19 C18 Ru1 C17 131.9(11) . . . . ?
C19 C18 Ru1 C20 29.7(8) . . . . ?
C17 C18 Ru1 C20 -102.2(8) . . . . ?
C19 C18 Ru1 C22 103.1(8) . . . . ?
C17 C18 Ru1 C22 -28.9(7) . . . . ?
C17 C18 Ru1 C19 -131.9(11) . . . . ?
C19 C18 Ru1 C21 64.9(8) . . . . ?
C17 C18 Ru1 C21 -67.0(8) . . . . ?
C19 C18 Ru1 Cl1 -56.4(8) . . . . ?
C17 C18 Ru1 Cl1 171.7(6) . . . . ?
C19 C18 Ru1 Se1 120(2) . . . . ?
C17 C18 Ru1 Se1 -12(2) . . . . ?
C21 C20 Ru1 N1 111.6(19) . . . . ?
C19 C20 Ru1 N1 -22(2) . . . . ?
C21 C20 Ru1 C17 65.5(9) . . . . ?
C19 C20 Ru1 C17 -67.7(9) . . . . ?
C21 C20 Ru1 C18 103.2(10) . . . . ?
C19 C20 Ru1 C18 -30.0(8) . . . . ?
C21 C20 Ru1 C22 29.4(9) . . . . ?
C19 C20 Ru1 C22 -103.8(9) . . . . ?
C21 C20 Ru1 C19 133.2(14) . . . . ?
C19 C20 Ru1 C21 -133.2(14) . . . . ?
C21 C20 Ru1 Cl1 -143.9(9) . . . . ?
C19 C20 Ru1 Cl1 82.9(8) . . . . ?
C21 C20 Ru1 Se1 -64.3(9) . . . . ?
C19 C20 Ru1 Se1 162.5(7) . . . . ?
C17 C22 Ru1 N1 -61.4(8) . . . . ?
C21 C22 Ru1 N1 167.4(8) . . . . ?
C21 C22 Ru1 C17 -131.2(12) . . . . ?
C17 C22 Ru1 C18 29.9(8) . . . . ?
C21 C22 Ru1 C18 -101.4(9) . . . . ?
C17 C22 Ru1 C20 103.8(9) . . . . ?
C21 C22 Ru1 C20 -27.5(8) . . . . ?
C17 C22 Ru1 C19 67.1(8) . . . . ?
C21 C22 Ru1 C19 -64.2(9) . . . . ?
C17 C22 Ru1 C21 131.2(12) . . . . ?
C17 C22 Ru1 Cl1 124.6(11) . . . . ?
C21 C22 Ru1 Cl1 -6.6(16) . . . . ?
C17 C22 Ru1 Se1 -146.6(7) . . . . ?
C21 C22 Ru1 Se1 82.1(8) . . . . ?
C20 C19 Ru1 N1 173.4(7) . . . . ?
C18 C19 Ru1 N1 42.3(9) . . . . ?
C20 C19 Ru1 C17 101.5(9) . . . . ?
C18 C19 Ru1 C17 -29.6(7) . . . . ?
C20 C19 Ru1 C18 131.0(12) . . . . ?
C18 C19 Ru1 C20 -131.0(12) . . . . ?
C20 C19 Ru1 C22 65.2(9) . . . . ?
C18 C19 Ru1 C22 -65.9(8) . . . . ?
C20 C19 Ru1 C21 27.6(8) . . . . ?
C18 C19 Ru1 C21 -103.4(9) . . . . ?
C20 C19 Ru1 Cl1 -99.0(8) . . . . ?
C18 C19 Ru1 Cl1 130.0(7) . . . . ?
C20 C19 Ru1 Se1 -30.5(12) . . . . ?
C18 C19 Ru1 Se1 -161.5(6) . . . . ?
C20 C21 Ru1 N1 -155.4(9) . . . . ?
C22 C21 Ru1 N1 -22.3(13) . . . . ?
C20 C21 Ru1 C17 -104.0(10) . . . . ?
C22 C21 Ru1 C17 29.1(8) . . . . ?
C20 C21 Ru1 C18 -66.1(10) . . . . ?
C22 C21 Ru1 C18 67.0(9) . . . . ?
C22 C21 Ru1 C20 133.1(13) . . . . ?
C20 C21 Ru1 C22 -133.1(13) . . . . ?
C20 C21 Ru1 C19 -28.9(9) . . . . ?
C22 C21 Ru1 C19 104.3(9) . . . . ?
C20 C21 Ru1 Cl1 44.3(10) . . . . ?
C22 C21 Ru1 Cl1 177.5(6) . . . . ?
C20 C21 Ru1 Se1 123.4(9) . . . . ?
C22 C21 Ru1 Se1 -103.5(7) . . . . ?
C5 C6 Se1 C7 3.8(12) . . . . ?
C1 C6 Se1 C7 -179.5(9) . . . . ?
C5 C6 Se1 Ru1 103.2(11) . . . . ?
C1 C6 Se1 Ru1 -80.2(10) . . . . ?
C8 C7 Se1 C6 79.9(8) . . . . ?
C8 C7 Se1 Ru1 -29.6(7) . . . . ?
N1 Ru1 Se1 C6 -84.8(4) . . . . ?
C17 Ru1 Se1 C6 -1.0(5) . . . . ?
C18 Ru1 Se1 C6 8.4(19) . . . . ?
C20 Ru1 Se1 C6 94.2(5) . . . . ?
C22 Ru1 Se1 C6 24.6(5) . . . . ?
C19 Ru1 Se1 C6 113.6(7) . . . . ?
C21 Ru1 Se1 C6 62.5(5) . . . . ?
Cl1 Ru1 Se1 C6 -174.7(3) . . . . ?
N1 Ru1 Se1 C7 19.3(4) . . . . ?
C17 Ru1 Se1 C7 103.1(5) . . . . ?
C18 Ru1 Se1 C7 112.5(19) . . . . ?
C20 Ru1 Se1 C7 -161.8(5) . . . . ?
C22 Ru1 Se1 C7 128.7(5) . . . . ?
C19 Ru1 Se1 C7 -142.4(7) . . . . ?
C21 Ru1 Se1 C7 166.6(5) . . . . ?
Cl1 Ru1 Se1 C7 -70.7(3) . . . . ?
C16 C11 Se2 C10 -95.9(11) . . . . ?
C12 C11 Se2 C10 83.1(11) . . . . ?
N3 C10 Se2 C11 56.5(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.057
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.193
