# 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_erq6
_database_code_depnum_ccdc_archive 'CCDC 1401892'
_audit_update_record             
;
2015-09-02 deposited with the CCDC.
2015-09-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H30 As2 Cl3 N Ru S'
_chemical_formula_weight         865.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   I2/a

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

_cell_length_a                   16.0414(9)
_cell_length_b                   9.4516(3)
_cell_length_c                   22.7388(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.120(7)
_cell_angle_gamma                90.00
_cell_volume                     3370.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2702
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      71.31

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1720
_exptl_absorpt_coefficient_mu    8.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5222
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         6.19
_diffrn_reflns_theta_max         67.50
_reflns_number_total             2907
_reflns_number_gt                2590
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;

_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)+(0.0680P)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_number_reflns         2907
_refine_ls_number_parameters     201
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0925
_refine_ls_wR_factor_gt          0.0907
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_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 0.2500 0.66058(3) 0.0000 0.01505(13) Uani 1 2 d S . .
As2 As 0.365081(19) 0.66660(3) 0.094306(13) 0.01565(13) Uani 1 1 d . . .
Cl1 Cl 0.2500 0.91384(10) 0.0000 0.0220(2) Uani 1 2 d S . .
Cl2 Cl 0.13810(5) 0.65966(8) 0.05468(3) 0.02458(19) Uani 1 1 d . . .
S1 S 0.2500 0.31617(12) 0.0000 0.0362(3) Uani 1 2 d S . .
N1 N 0.2500 0.4751(4) 0.0000 0.0208(7) Uani 1 2 d S . .
C1 C 0.38806(18) 0.4734(3) 0.12258(13) 0.0199(6) Uani 1 1 d . . .
C2 C 0.3598(2) 0.4234(4) 0.17203(15) 0.0289(7) Uani 1 1 d . . .
H2A H 0.3348 0.4862 0.1960 0.035 Uiso 1 1 calc R . .
C3 C 0.3683(2) 0.2803(4) 0.18649(18) 0.0381(9) Uani 1 1 d . . .
H3A H 0.3487 0.2455 0.2204 0.046 Uiso 1 1 calc R . .
C4 C 0.4049(2) 0.1886(4) 0.1520(2) 0.0409(9) Uani 1 1 d . . .
H4A H 0.4100 0.0909 0.1619 0.049 Uiso 1 1 calc R . .
C5 C 0.4343(2) 0.2391(4) 0.10281(18) 0.0357(8) Uani 1 1 d . . .
H5A H 0.4604 0.1765 0.0794 0.043 Uiso 1 1 calc R . .
C6 C 0.4253(2) 0.3816(4) 0.08780(14) 0.0262(6) Uani 1 1 d . . .
H6A H 0.4447 0.4164 0.0538 0.031 Uiso 1 1 calc R . .
C11 C 0.47763(17) 0.7386(3) 0.09010(13) 0.0209(6) Uani 1 1 d . . .
C12 C 0.5503(2) 0.6610(4) 0.11250(19) 0.0368(9) Uani 1 1 d . . .
H12A H 0.5460 0.5680 0.1275 0.044 Uiso 1 1 calc R . .
C13 C 0.6301(2) 0.7202(4) 0.1130(2) 0.0402(9) Uani 1 1 d . . .
H13A H 0.6803 0.6668 0.1276 0.048 Uiso 1 1 calc R . .
C14 C 0.6363(2) 0.8557(4) 0.09234(16) 0.0300(7) Uani 1 1 d . . .
H14A H 0.6908 0.8962 0.0934 0.036 Uiso 1 1 calc R . .
C15 C 0.5640(2) 0.9327(4) 0.07024(18) 0.0349(8) Uani 1 1 d . . .
H15A H 0.5684 1.0260 0.0557 0.042 Uiso 1 1 calc R . .
C16 C 0.4841(2) 0.8740(4) 0.06916(17) 0.0311(7) Uani 1 1 d . . .
H16A H 0.4340 0.9274 0.0540 0.037 Uiso 1 1 calc R . .
C21 C 0.34581(18) 0.7700(3) 0.16398(13) 0.0199(6) Uani 1 1 d . . .
C22 C 0.4082(2) 0.7670(4) 0.21625(15) 0.0320(7) Uani 1 1 d . . .
H22A H 0.4587 0.7133 0.2179 0.038 Uiso 1 1 calc R . .
C23 C 0.3966(2) 0.8426(4) 0.26621(17) 0.0369(9) Uani 1 1 d . . .
H23A H 0.4391 0.8400 0.3023 0.044 Uiso 1 1 calc R . .
C24 C 0.3236(2) 0.9216(4) 0.26371(15) 0.0313(7) Uani 1 1 d . . .
H24A H 0.3158 0.9727 0.2981 0.038 Uiso 1 1 calc R . .
C25 C 0.2624(2) 0.9263(4) 0.21170(15) 0.0270(7) Uani 1 1 d . . .
H25A H 0.2125 0.9814 0.2102 0.032 Uiso 1 1 calc R . .
C26 C 0.2727(2) 0.8512(3) 0.16104(15) 0.0226(6) Uani 1 1 d . . .
H26A H 0.2303 0.8553 0.1249 0.027 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 1.753(4) . ?
Ru1 Cl2 2.3887(7) 2 ?
Ru1 Cl2 2.3887(7) . ?
Ru1 Cl1 2.3937(10) . ?
Ru1 As2 2.5194(4) . ?
Ru1 As2 2.5194(4) 2 ?
As2 C21 1.941(3) . ?
As2 C1 1.945(3) . ?
As2 C11 1.951(3) . ?
S1 N1 1.502(4) . ?
C1 C2 1.381(4) . ?
C1 C6 1.391(4) . ?
C2 C3 1.392(5) . ?
C3 C4 1.381(6) . ?
C4 C5 1.386(6) . ?
C5 C6 1.390(5) . ?
C11 C16 1.377(5) . ?
C11 C12 1.381(5) . ?
C12 C13 1.395(5) . ?
C13 C14 1.375(5) . ?
C14 C15 1.373(5) . ?
C15 C16 1.391(5) . ?
C21 C22 1.384(4) . ?
C21 C26 1.392(4) . ?
C22 C23 1.387(5) . ?
C23 C24 1.380(5) . ?
C24 C25 1.370(5) . ?
C25 C26 1.392(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 Ru1 Cl2 89.790(19) . 2 ?
N1 Ru1 Cl2 89.790(19) . . ?
Cl2 Ru1 Cl2 179.58(4) 2 . ?
N1 Ru1 Cl1 180.0 . . ?
Cl2 Ru1 Cl1 90.210(19) 2 . ?
Cl2 Ru1 Cl1 90.210(19) . . ?
N1 Ru1 As2 91.295(8) . . ?
Cl2 Ru1 As2 86.95(2) 2 . ?
Cl2 Ru1 As2 93.06(2) . . ?
Cl1 Ru1 As2 88.705(8) . . ?
N1 Ru1 As2 91.295(8) . 2 ?
Cl2 Ru1 As2 93.06(2) 2 2 ?
Cl2 Ru1 As2 86.95(2) . 2 ?
Cl1 Ru1 As2 88.705(8) . 2 ?
As2 Ru1 As2 177.410(17) . 2 ?
C21 As2 C1 104.73(13) . . ?
C21 As2 C11 99.91(12) . . ?
C1 As2 C11 103.34(13) . . ?
C21 As2 Ru1 119.50(9) . . ?
C1 As2 Ru1 108.32(8) . . ?
C11 As2 Ru1 119.11(9) . . ?
S1 N1 Ru1 180.0 . . ?
C2 C1 C6 120.2(3) . . ?
C2 C1 As2 121.2(2) . . ?
C6 C1 As2 118.1(2) . . ?
C1 C2 C3 119.5(3) . . ?
C4 C3 C2 120.5(3) . . ?
C3 C4 C5 120.0(3) . . ?
C4 C5 C6 119.8(3) . . ?
C5 C6 C1 120.0(3) . . ?
C16 C11 C12 120.1(3) . . ?
C16 C11 As2 118.6(2) . . ?
C12 C11 As2 121.0(2) . . ?
C11 C12 C13 119.5(3) . . ?
C14 C13 C12 120.2(3) . . ?
C15 C14 C13 120.2(3) . . ?
C14 C15 C16 120.0(3) . . ?
C11 C16 C15 120.0(3) . . ?
C22 C21 C26 120.2(3) . . ?
C22 C21 As2 118.7(2) . . ?
C26 C21 As2 121.0(2) . . ?
C21 C22 C23 119.7(3) . . ?
C24 C23 C22 120.2(3) . . ?
C25 C24 C23 120.1(3) . . ?
C24 C25 C26 120.6(3) . . ?
C21 C26 C25 119.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.957
_diffrn_reflns_theta_full        66.50
_diffrn_measured_fraction_theta_full 0.959
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.114
####################################################################### 
# 
# 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_wai152molt
_database_code_depnum_ccdc_archive 'CCDC 1401893'
_audit_update_record             
;
2015-05-20 deposited with the CCDC.
2015-09-04 downloaded from the CCDC.
;
_audit_creation_date             2014-12-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H30 As2 Cl3 N Ru Se, C H2 Cl2'
_chemical_formula_sum            'C37 H32 As2 Cl5 N Ru Se'
_chemical_formula_weight         997.76
_chemical_melting_point          ?

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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.7021(4)
_cell_length_b                   12.8930(5)
_cell_length_c                   13.9385(5)
_cell_angle_alpha                77.871(3)
_cell_angle_beta                 87.759(3)
_cell_angle_gamma                78.802(3)
_cell_volume                     1844.55(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5475
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      30.6710
_cell_measurement_theta_min      3.8710
_exptl_absorpt_coefficient_mu    3.583
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red

_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12063
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.52
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -87.00    9.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.2201  -57.0000   60.0000 96

#__ type_ start__ end____ width___ exp.time_
  2 omega  -39.00   54.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.2201   57.0000 -150.0000 93

#__ type_ start__ end____ width___ exp.time_
  3 omega  -10.00   83.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       14.6889   77.0000  -30.0000 93
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0398362000
_diffrn_orient_matrix_UB_12      -0.0347943000
_diffrn_orient_matrix_UB_13      0.0376835000
_diffrn_orient_matrix_UB_21      0.0017248000
_diffrn_orient_matrix_UB_22      0.0443244000
_diffrn_orient_matrix_UB_23      0.0223314000
_diffrn_orient_matrix_UB_31      -0.0545421000
_diffrn_orient_matrix_UB_32      -0.0104941000
_diffrn_orient_matrix_UB_33      0.0281145000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Mo
_diffrn_source_voltage           50
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5906
_reflns_number_total             7195
_reflns_odcompleteness_completeness 99.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7195
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0261P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0825
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Ru1 Ru 0.64842(3) 0.35531(2) 0.24597(2) 0.00774(9) Uani 1 d . . .
As2 As 0.71446(4) 0.51434(3) 0.29262(3) 0.00822(10) Uani 1 d . . .
As1 As 0.58723(4) 0.18631(3) 0.21629(3) 0.00859(10) Uani 1 d . . .
Se1 Se 0.36246(4) 0.50583(3) 0.16153(3) 0.02168(12) Uani 1 d . . .
Cl1 Cl 0.59065(9) 0.30480(7) 0.41279(6) 0.0119(2) Uani 1 d . . .
Cl2 Cl 0.86094(9) 0.25547(7) 0.27898(7) 0.0123(2) Uani 1 d . . .
Cl3 Cl 0.70726(10) 0.40864(7) 0.07661(6) 0.0133(2) Uani 1 d . . .
N1 N 0.4963(3) 0.4311(2) 0.2113(2) 0.0096(7) Uani 1 d . . .
C1 C 0.4102(4) 0.2193(3) 0.1781(3) 0.0108(8) Uani 1 d . . .
C2 C 0.3158(4) 0.2171(3) 0.2495(3) 0.0178(9) Uani 1 d . . .
H2 H 0.3388 0.1946 0.3169 0.021 Uiso 1 calc . . R
C3 C 0.1880(4) 0.2475(3) 0.2232(3) 0.0184(10) Uani 1 d . . .
H3 H 0.1241 0.2456 0.2724 0.022 Uiso 1 calc . . R
C4 C 0.1534(4) 0.2810(3) 0.1241(3) 0.0168(9) Uani 1 d . . .
H4 H 0.0662 0.2990 0.1054 0.020 Uiso 1 calc . . R
C5 C 0.2481(4) 0.2874(3) 0.0537(3) 0.0183(10) Uani 1 d . . .
H5 H 0.2255 0.3125 -0.0136 0.022 Uiso 1 calc . . R
C6 C 0.3750(4) 0.2578(3) 0.0802(3) 0.0133(9) Uani 1 d . . .
H6 H 0.4389 0.2638 0.0312 0.016 Uiso 1 calc . . R
C7 C 0.5970(4) 0.0620(3) 0.3238(3) 0.0121(9) Uani 1 d . . .
C8 C 0.6974(4) 0.0383(3) 0.3894(3) 0.0170(9) Uani 1 d . . .
H8 H 0.7542 0.0871 0.3861 0.020 Uiso 1 calc . . R
C9 C 0.7151(4) -0.0578(3) 0.4605(3) 0.0202(10) Uani 1 d . . .
H9 H 0.7856 -0.0757 0.5042 0.024 Uiso 1 calc . . R
C10 C 0.6283(5) -0.1269(3) 0.4667(3) 0.0226(11) Uani 1 d . . .
H10 H 0.6388 -0.1915 0.5156 0.027 Uiso 1 calc . . R
C11 C 0.5279(5) -0.1019(3) 0.4026(3) 0.0230(11) Uani 1 d . . .
H11 H 0.4684 -0.1488 0.4076 0.028 Uiso 1 calc . . R
C12 C 0.5131(4) -0.0087(3) 0.3307(3) 0.0187(10) Uani 1 d . . .
H12 H 0.4446 0.0072 0.2854 0.022 Uiso 1 calc . . R
C13 C 0.6697(4) 0.1136(3) 0.1150(3) 0.0111(8) Uani 1 d . . .
C14 C 0.6195(4) 0.0299(3) 0.0930(3) 0.0171(9) Uani 1 d . . .
H14 H 0.5421 0.0141 0.1227 0.021 Uiso 1 calc . . R
C15 C 0.6813(4) -0.0307(3) 0.0282(3) 0.0186(10) Uani 1 d . . .
H15 H 0.6467 -0.0886 0.0145 0.022 Uiso 1 calc . . R
C16 C 0.7939(4) -0.0076(3) -0.0172(3) 0.0189(10) Uani 1 d . . .
H16 H 0.8369 -0.0493 -0.0614 0.023 Uiso 1 calc . . R
C17 C 0.8419(4) 0.0779(3) 0.0038(3) 0.0189(10) Uani 1 d . . .
H17 H 0.9173 0.0956 -0.0280 0.023 Uiso 1 calc . . R
C18 C 0.7821(4) 0.1382(3) 0.0704(3) 0.0139(9) Uani 1 d . . .
H18 H 0.8174 0.1952 0.0852 0.017 Uiso 1 calc . . R
C19 C 0.5674(4) 0.6305(3) 0.2759(3) 0.0111(8) Uani 1 d . . .
C20 C 0.5507(4) 0.7095(3) 0.1897(3) 0.0156(9) Uani 1 d . . .
H20 H 0.6173 0.7125 0.1427 0.019 Uiso 1 calc . . R
C21 C 0.4369(4) 0.7837(3) 0.1726(3) 0.0145(9) Uani 1 d . . .
H21 H 0.4257 0.8374 0.1138 0.017 Uiso 1 calc . . R
C22 C 0.3398(4) 0.7794(3) 0.2411(3) 0.0179(9) Uani 1 d . . .
H22 H 0.2619 0.8300 0.2291 0.022 Uiso 1 calc . . R
C23 C 0.3560(4) 0.7019(3) 0.3268(3) 0.0159(9) Uani 1 d . . .
H23 H 0.2898 0.7002 0.3743 0.019 Uiso 1 calc . . R
C24 C 0.4683(4) 0.6265(3) 0.3439(3) 0.0130(9) Uani 1 d . . .
H24 H 0.4780 0.5719 0.4021 0.016 Uiso 1 calc . . R
C25 C 0.7725(4) 0.4986(3) 0.4265(3) 0.0113(8) Uani 1 d . . .
C26 C 0.7275(4) 0.5757(3) 0.4812(3) 0.0171(9) Uani 1 d . . .
H26 H 0.6635 0.6362 0.4552 0.021 Uiso 1 calc . . R
C27 C 0.7762(4) 0.5647(3) 0.5743(3) 0.0199(10) Uani 1 d . . .
H27 H 0.7445 0.6171 0.6124 0.024 Uiso 1 calc . . R
C28 C 0.8702(4) 0.4778(3) 0.6118(3) 0.0168(9) Uani 1 d . . .
H28 H 0.9039 0.4711 0.6753 0.020 Uiso 1 calc . . R
C29 C 0.9154(4) 0.4008(3) 0.5576(3) 0.0159(9) Uani 1 d . . .
H29 H 0.9802 0.3410 0.5838 0.019 Uiso 1 calc . . R
C30 C 0.8664(4) 0.4106(3) 0.4647(3) 0.0139(9) Uani 1 d . . .
H30 H 0.8970 0.3571 0.4274 0.017 Uiso 1 calc . . R
C31 C 0.8477(4) 0.5783(3) 0.2172(3) 0.0098(8) Uani 1 d . . .
C32 C 0.9306(4) 0.5198(3) 0.1601(3) 0.0114(9) Uani 1 d . . .
H32 H 0.9206 0.4492 0.1560 0.014 Uiso 1 calc . . R
C33 C 1.0287(4) 0.5643(3) 0.1086(3) 0.0141(9) Uani 1 d . . .
H33 H 1.0852 0.5243 0.0694 0.017 Uiso 1 calc . . R
C34 C 1.0432(4) 0.6666(3) 0.1151(3) 0.0150(9) Uani 1 d . . .
H34 H 1.1094 0.6974 0.0797 0.018 Uiso 1 calc . . R
C35 C 0.9612(4) 0.7246(3) 0.1733(3) 0.0187(10) Uani 1 d . . .
H35 H 0.9721 0.7948 0.1778 0.022 Uiso 1 calc . . R
C36 C 0.8634(4) 0.6810(3) 0.2250(3) 0.0136(9) Uani 1 d . . .
H36 H 0.8079 0.7207 0.2651 0.016 Uiso 1 calc . . R
C1S C 0.0709(5) 0.9999(3) 0.3477(3) 0.0306(12) Uani 1 d . . .
H1SA H 0.0151 1.0589 0.3729 0.037 Uiso 1 calc . . R
H1SB H 0.1537 1.0222 0.3302 0.037 Uiso 1 calc . . R
Cl1S Cl 0.00233(13) 0.98266(9) 0.24226(8) 0.0337(3) Uani 1 d . . .
Cl2S Cl 0.09579(13) 0.88289(8) 0.44145(8) 0.0310(3) Uani 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 As2 2.5071(5) . ?
Ru1 As1 2.5103(5) . ?
Ru1 Cl1 2.3708(9) . ?
Ru1 Cl2 2.3953(10) . ?
Ru1 Cl3 2.4108(9) . ?
Ru1 N1 1.756(3) . ?
As2 C19 1.934(4) . ?
As2 C25 1.947(4) . ?
As2 C31 1.948(4) . ?
As1 C1 1.930(4) . ?
As1 C7 1.940(3) . ?
As1 C13 1.946(4) . ?
Se1 N1 1.650(3) . ?
C1 C2 1.391(5) . ?
C1 C6 1.390(5) . ?
C2 C3 1.389(6) . ?
C3 C4 1.399(6) . ?
C4 C5 1.384(6) . ?
C5 C6 1.380(6) . ?
C7 C8 1.383(6) . ?
C7 C12 1.386(6) . ?
C8 C9 1.400(5) . ?
C9 C10 1.396(6) . ?
C10 C11 1.370(6) . ?
C11 C12 1.381(5) . ?
C13 C14 1.387(6) . ?
C13 C18 1.393(5) . ?
C14 C15 1.384(6) . ?
C15 C16 1.394(6) . ?
C16 C17 1.390(6) . ?
C17 C18 1.392(6) . ?
C19 C20 1.394(5) . ?
C19 C24 1.396(5) . ?
C20 C21 1.389(6) . ?
C21 C22 1.385(5) . ?
C22 C23 1.380(5) . ?
C23 C24 1.385(6) . ?
C25 C26 1.381(6) . ?
C25 C30 1.388(5) . ?
C26 C27 1.386(6) . ?
C27 C28 1.377(6) . ?
C28 C29 1.375(6) . ?
C29 C30 1.389(6) . ?
C31 C32 1.388(5) . ?
C31 C36 1.394(5) . ?
C32 C33 1.395(5) . ?
C33 C34 1.379(5) . ?
C34 C35 1.391(6) . ?
C35 C36 1.389(5) . ?
C1S Cl1S 1.741(5) . ?
C1S Cl2S 1.760(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
As2 Ru1 As1 174.371(17) . . ?
Cl1 Ru1 As2 86.47(3) . . ?
Cl1 Ru1 As1 88.57(3) . . ?
Cl1 Ru1 Cl2 91.28(3) . . ?
Cl1 Ru1 Cl3 179.36(3) . . ?
Cl2 Ru1 As2 89.15(3) . . ?
Cl2 Ru1 As1 88.30(3) . . ?
Cl2 Ru1 Cl3 88.87(3) . . ?
Cl3 Ru1 As2 92.91(3) . . ?
Cl3 Ru1 As1 92.05(3) . . ?
N1 Ru1 As2 91.35(10) . . ?
N1 Ru1 As1 91.62(10) . . ?
N1 Ru1 Cl1 93.55(10) . . ?
N1 Ru1 Cl2 175.16(10) . . ?
N1 Ru1 Cl3 86.30(10) . . ?
C19 As2 Ru1 107.33(12) . . ?
C19 As2 C25 105.35(16) . . ?
C19 As2 C31 104.15(15) . . ?
C25 As2 Ru1 118.10(11) . . ?
C25 As2 C31 101.46(16) . . ?
C31 As2 Ru1 118.93(11) . . ?
C1 As1 Ru1 108.43(11) . . ?
C1 As1 C7 103.61(16) . . ?
C1 As1 C13 102.88(17) . . ?
C7 As1 Ru1 119.20(12) . . ?
C7 As1 C13 98.96(15) . . ?
C13 As1 Ru1 121.38(11) . . ?
Se1 N1 Ru1 171.2(2) . . ?
C2 C1 As1 119.9(3) . . ?
C6 C1 As1 120.7(3) . . ?
C6 C1 C2 119.0(4) . . ?
C3 C2 C1 120.5(4) . . ?
C2 C3 C4 120.0(4) . . ?
C5 C4 C3 119.1(4) . . ?
C6 C5 C4 120.7(4) . . ?
C5 C6 C1 120.6(4) . . ?
C8 C7 As1 118.9(3) . . ?
C8 C7 C12 119.5(3) . . ?
C12 C7 As1 121.4(3) . . ?
C7 C8 C9 120.0(4) . . ?
C10 C9 C8 119.4(4) . . ?
C11 C10 C9 120.3(4) . . ?
C10 C11 C12 120.0(4) . . ?
C11 C12 C7 120.8(4) . . ?
C14 C13 As1 118.4(3) . . ?
C14 C13 C18 119.9(4) . . ?
C18 C13 As1 121.5(3) . . ?
C15 C14 C13 120.5(4) . . ?
C14 C15 C16 120.5(4) . . ?
C17 C16 C15 118.5(4) . . ?
C16 C17 C18 121.6(4) . . ?
C17 C18 C13 119.0(4) . . ?
C20 C19 As2 120.6(3) . . ?
C20 C19 C24 119.2(4) . . ?
C24 C19 As2 119.5(3) . . ?
C21 C20 C19 120.1(4) . . ?
C22 C21 C20 120.0(4) . . ?
C23 C22 C21 120.2(4) . . ?
C22 C23 C24 120.2(4) . . ?
C23 C24 C19 120.2(4) . . ?
C26 C25 As2 121.5(3) . . ?
C26 C25 C30 119.9(4) . . ?
C30 C25 As2 118.5(3) . . ?
C25 C26 C27 119.8(4) . . ?
C28 C27 C26 120.3(4) . . ?
C29 C28 C27 120.2(4) . . ?
C28 C29 C30 120.0(4) . . ?
C25 C30 C29 119.8(4) . . ?
C32 C31 As2 120.3(3) . . ?
C32 C31 C36 120.2(3) . . ?
C36 C31 As2 119.5(3) . . ?
C31 C32 C33 120.2(4) . . ?
C34 C33 C32 119.7(4) . . ?
C33 C34 C35 120.1(3) . . ?
C36 C35 C34 120.7(4) . . ?
C35 C36 C31 119.1(4) . . ?
Cl1S C1S Cl2S 113.6(2) . . ?

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
Ru1 As2 C19 C20 -96.1(3) . . . . ?
Ru1 As2 C19 C24 74.4(3) . . . . ?
Ru1 As2 C25 C26 -132.6(3) . . . . ?
Ru1 As2 C25 C30 51.1(3) . . . . ?
Ru1 As2 C31 C32 -19.5(4) . . . . ?
Ru1 As2 C31 C36 163.8(3) . . . . ?
Ru1 As1 C1 C2 -84.6(3) . . . . ?
Ru1 As1 C1 C6 87.7(3) . . . . ?
Ru1 As1 C7 C8 -38.4(4) . . . . ?
Ru1 As1 C7 C12 147.8(3) . . . . ?
Ru1 As1 C13 C14 -171.0(3) . . . . ?
Ru1 As1 C13 C18 14.0(4) . . . . ?
As2 Ru1 As1 C1 119.2(2) . . . . ?
As2 Ru1 As1 C7 1.2(2) . . . . ?
As2 Ru1 As1 C13 -122.2(2) . . . . ?
As2 Ru1 N1 Se1 94.8(13) . . . . ?
As2 C19 C20 C21 171.1(3) . . . . ?
As2 C19 C24 C23 -172.1(3) . . . . ?
As2 C25 C26 C27 -176.5(3) . . . . ?
As2 C25 C30 C29 175.9(3) . . . . ?
As2 C31 C32 C33 -177.9(3) . . . . ?
As2 C31 C36 C35 178.0(3) . . . . ?
As1 Ru1 As2 C19 -118.1(2) . . . . ?
As1 Ru1 As2 C25 0.6(2) . . . . ?
As1 Ru1 As2 C31 124.2(2) . . . . ?
As1 Ru1 N1 Se1 -89.9(13) . . . . ?
As1 C1 C2 C3 175.8(3) . . . . ?
As1 C1 C6 C5 -176.2(3) . . . . ?
As1 C7 C8 C9 -172.5(3) . . . . ?
As1 C7 C12 C11 174.3(3) . . . . ?
As1 C13 C14 C15 -174.1(3) . . . . ?
As1 C13 C18 C17 175.2(3) . . . . ?
Cl1 Ru1 As2 C19 -89.79(12) . . . . ?
Cl1 Ru1 As2 C25 28.97(14) . . . . ?
Cl1 Ru1 As2 C31 152.50(13) . . . . ?
Cl1 Ru1 As1 C1 90.93(12) . . . . ?
Cl1 Ru1 As1 C7 -27.13(14) . . . . ?
Cl1 Ru1 As1 C13 -150.49(14) . . . . ?
Cl1 Ru1 N1 Se1 -178.6(13) . . . . ?
Cl2 Ru1 As2 C19 178.87(12) . . . . ?
Cl2 Ru1 As2 C25 -62.37(14) . . . . ?
Cl2 Ru1 As2 C31 61.16(13) . . . . ?
Cl2 Ru1 As1 C1 -177.74(12) . . . . ?
Cl2 Ru1 As1 C7 64.20(14) . . . . ?
Cl2 Ru1 As1 C13 -59.16(14) . . . . ?
Cl2 Ru1 N1 Se1 -1(2) . . . . ?
Cl3 Ru1 As2 C19 90.05(12) . . . . ?
Cl3 Ru1 As2 C25 -151.20(14) . . . . ?
Cl3 Ru1 As2 C31 -27.67(13) . . . . ?
Cl3 Ru1 As1 C1 -88.93(12) . . . . ?
Cl3 Ru1 As1 C7 153.01(14) . . . . ?
Cl3 Ru1 As1 C13 29.65(14) . . . . ?
Cl3 Ru1 N1 Se1 2.0(13) . . . . ?
N1 Ru1 As2 C19 3.69(15) . . . . ?
N1 Ru1 As2 C25 122.44(16) . . . . ?
N1 Ru1 As2 C31 -114.02(16) . . . . ?
N1 Ru1 As1 C1 -2.58(15) . . . . ?
N1 Ru1 As1 C7 -120.64(17) . . . . ?
N1 Ru1 As1 C13 116.00(17) . . . . ?
C1 As1 C7 C8 -158.9(3) . . . . ?
C1 As1 C7 C12 27.2(4) . . . . ?
C1 As1 C13 C14 -49.7(3) . . . . ?
C1 As1 C13 C18 135.3(3) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C2 C1 C6 C5 -3.7(6) . . . . ?
C2 C3 C4 C5 -2.6(6) . . . . ?
C3 C4 C5 C6 2.2(6) . . . . ?
C4 C5 C6 C1 1.0(6) . . . . ?
C6 C1 C2 C3 3.3(6) . . . . ?
C7 As1 C1 C2 42.9(3) . . . . ?
C7 As1 C1 C6 -144.7(3) . . . . ?
C7 As1 C13 C14 56.6(3) . . . . ?
C7 As1 C13 C18 -118.5(3) . . . . ?
C7 C8 C9 C10 -2.3(6) . . . . ?
C8 C7 C12 C11 0.5(6) . . . . ?
C8 C9 C10 C11 1.2(6) . . . . ?
C9 C10 C11 C12 0.8(7) . . . . ?
C10 C11 C12 C7 -1.6(6) . . . . ?
C12 C7 C8 C9 1.5(6) . . . . ?
C13 As1 C1 C2 145.6(3) . . . . ?
C13 As1 C1 C6 -42.0(3) . . . . ?
C13 As1 C7 C8 95.4(3) . . . . ?
C13 As1 C7 C12 -78.4(4) . . . . ?
C13 C14 C15 C16 -1.0(6) . . . . ?
C14 C13 C18 C17 0.2(6) . . . . ?
C14 C15 C16 C17 -0.4(6) . . . . ?
C15 C16 C17 C18 1.7(6) . . . . ?
C16 C17 C18 C13 -1.6(6) . . . . ?
C18 C13 C14 C15 1.0(6) . . . . ?
C19 As2 C25 C26 -12.8(4) . . . . ?
C19 As2 C25 C30 170.8(3) . . . . ?
C19 As2 C31 C32 -138.9(3) . . . . ?
C19 As2 C31 C36 44.5(3) . . . . ?
C19 C20 C21 C22 0.0(6) . . . . ?
C20 C19 C24 C23 -1.5(6) . . . . ?
C20 C21 C22 C23 0.3(6) . . . . ?
C21 C22 C23 C24 -1.3(6) . . . . ?
C22 C23 C24 C19 1.9(6) . . . . ?
C24 C19 C20 C21 0.5(6) . . . . ?
C25 As2 C19 C20 137.3(3) . . . . ?
C25 As2 C19 C24 -52.3(3) . . . . ?
C25 As2 C31 C32 111.9(3) . . . . ?
C25 As2 C31 C36 -64.8(3) . . . . ?
C25 C26 C27 C28 0.8(6) . . . . ?
C26 C25 C30 C29 -0.5(6) . . . . ?
C26 C27 C28 C29 -0.8(6) . . . . ?
C27 C28 C29 C30 0.1(6) . . . . ?
C28 C29 C30 C25 0.6(6) . . . . ?
C30 C25 C26 C27 -0.2(6) . . . . ?
C31 As2 C19 C20 30.9(4) . . . . ?
C31 As2 C19 C24 -158.6(3) . . . . ?
C31 As2 C25 C26 95.5(3) . . . . ?
C31 As2 C25 C30 -80.8(3) . . . . ?
C31 C32 C33 C34 0.2(6) . . . . ?
C32 C31 C36 C35 1.3(6) . . . . ?
C32 C33 C34 C35 0.6(6) . . . . ?
C33 C34 C35 C36 -0.5(6) . . . . ?
C34 C35 C36 C31 -0.5(6) . . . . ?
C36 C31 C32 C33 -1.2(6) . . . . ?

_olex2_date_sample_data_collection 2014-12-17
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_vin43
_database_code_depnum_ccdc_archive 'CCDC 1401894'
_audit_update_record             
;
2015-09-02 deposited with the CCDC.
2015-09-04 downloaded from the CCDC.
;
_audit_creation_date             2015-08-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H40 Cl N3 P4 Ru S5, H2 C Cl2'
_chemical_formula_sum            'C49 H42 Cl3 N3 P4 Ru S5'
_chemical_formula_weight         1164.45
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.3179(15)
_cell_length_b                   9.3685(10)
_cell_length_c                   18.4542(19)
_cell_angle_alpha                90
_cell_angle_beta                 91.9680(10)
_cell_angle_gamma                90
_cell_volume                     2473.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4944
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.21
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.855566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.0286 before and 0.0169 after correction.
The Ratio of minimum to maximum transmission is 0.8556.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1184
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 The data collection nominally covered a full sphere of reciprocal space by
 a combination of 4 sets of ω scans each set at different φ and/or
 2θ angles and each scan (30.00 s exposure) covering -0.300\ degrees in ω.
 The crystal to detector distance was 6.0 cm.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13642
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.771
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            MO
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4604
_reflns_number_total             5189
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.34A (Bruker, 200?)'
_computing_data_collection       'SMART v5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.219
_refine_diff_density_min         -1.351
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5189
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0895P)²+10.8812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1549
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Cl4-C1SA = Cl2-C1S = Cl3-C1SA = Cl3-C1S
 1.72 with sigma of 0.02
3. Others
 Fixed Sof: Cl1(0.5) S1(0.5) N1(0.5) C1S(0.3) C1SA(0.2) Cl2(0.4) Cl3(0.5)
 Cl4(0.1)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H), C3(Ha), C4(Hb), C5(Hc), C6(Hd), C8(He), C9(Hf), C10(Hg), C11(Hh),
 C12(Hi), C14(Hj), C15(Hk), C16(Hl), C17(Hm), C18(Hn), C20(Ho), C21(Hp),
 C22(Hq), C23(Hr), C24(Hs)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Ru1 Ru 0.5000 1.0000 0.0000 0.01237(14) Uani 1 2 d S T P . .
Cl1 Cl 0.51673(18) 1.2348(4) 0.05057(16) 0.0188(6) Uani 0.5 1 d . . . A 2
S1 S 0.5344(2) 1.3117(4) 0.06956(18) 0.0381(7) Uani 0.5 1 d . . . A 1
S2 S 0.34836(7) 0.99329(11) 0.05515(6) 0.0186(2) Uani 1 1 d . . . . .
S3 S 0.59810(7) 0.90588(12) 0.09832(5) 0.0180(2) Uani 1 1 d . . . . .
P1 P 0.33468(7) 0.80439(11) 0.10750(5) 0.0141(2) Uani 1 1 d . . . . .
P2 P 0.51848(7) 0.81755(11) 0.17572(5) 0.0136(2) Uani 1 1 d . . . . .
N1 N 0.5165(6) 1.1706(12) 0.0361(5) 0.0152(17) Uani 0.5 1 d . . . A 1
N2 N 0.4246(2) 0.7407(4) 0.14963(19) 0.0169(7) Uani 1 1 d . . . . .
C1 C 0.2406(3) 0.8334(5) 0.1691(2) 0.0176(8) Uani 1 1 d . . . . .
C2 C 0.2316(3) 0.7375(5) 0.2255(2) 0.0227(9) Uani 1 1 d . . . . .
H2 H 0.2741 0.6600 0.2307 0.027 Uiso 1 1 calc R . . . .
C3 C 0.1608(3) 0.7536(6) 0.2747(2) 0.0288(11) Uani 1 1 d . . . . .
H3 H 0.1550 0.6877 0.3134 0.035 Uiso 1 1 calc R . . . .
C4 C 0.0985(3) 0.8670(6) 0.2667(3) 0.0302(11) Uani 1 1 d . . . . .
H4 H 0.0511 0.8800 0.3009 0.036 Uiso 1 1 calc R . . . .
C5 C 0.1053(3) 0.9612(5) 0.2091(3) 0.0286(11) Uani 1 1 d . . . . .
H5 H 0.0613 1.0364 0.2029 0.034 Uiso 1 1 calc R . . . .
C6 C 0.1768(3) 0.9456(5) 0.1602(2) 0.0227(9) Uani 1 1 d . . . . .
H6 H 0.1822 1.0108 0.1211 0.027 Uiso 1 1 calc R . . . .
C7 C 0.2909(3) 0.6626(5) 0.0486(2) 0.0173(8) Uani 1 1 d . . . . .
C8 C 0.3281(3) 0.5277(5) 0.0549(3) 0.0232(9) Uani 1 1 d . . . . .
H8 H 0.3794 0.5099 0.0877 0.028 Uiso 1 1 calc R . . . .
C9 C 0.2903(4) 0.4175(5) 0.0129(3) 0.0301(11) Uani 1 1 d . . . . .
H9 H 0.3160 0.3243 0.0170 0.036 Uiso 1 1 calc R . . . .
C10 C 0.2159(4) 0.4418(6) -0.0347(3) 0.0299(11) Uani 1 1 d . . . . .
H10 H 0.1905 0.3659 -0.0633 0.036 Uiso 1 1 calc R . . . .
C11 C 0.1781(3) 0.5783(6) -0.0406(2) 0.0274(10) Uani 1 1 d . . . . .
H11 H 0.1268 0.5957 -0.0735 0.033 Uiso 1 1 calc R . . . .
C12 C 0.2148(3) 0.6889(5) 0.0012(2) 0.0238(9) Uani 1 1 d . . . . .
H12 H 0.1885 0.7818 -0.0024 0.029 Uiso 1 1 calc R . . . .
C13 C 0.5005(3) 0.9408(5) 0.2488(2) 0.0177(8) Uani 1 1 d . . . . .
C14 C 0.5558(3) 1.0631(5) 0.2591(2) 0.0204(9) Uani 1 1 d . . . . .
H14 H 0.6016 1.0873 0.2252 0.025 Uiso 1 1 calc R . . . .
C15 C 0.5429(3) 1.1485(5) 0.3194(2) 0.0236(9) Uani 1 1 d . . . . .
H15 H 0.5796 1.2323 0.3261 0.028 Uiso 1 1 calc R . . . .
C16 C 0.4774(3) 1.1132(5) 0.3699(2) 0.0264(10) Uani 1 1 d . . . . .
H16 H 0.4701 1.1718 0.4113 0.032 Uiso 1 1 calc R . . . .
C17 C 0.4222(3) 0.9918(6) 0.3600(3) 0.0283(10) Uani 1 1 d . . . . .
H17 H 0.3766 0.9682 0.3942 0.034 Uiso 1 1 calc R . . . .
C18 C 0.4341(3) 0.9055(5) 0.3000(2) 0.0237(9) Uani 1 1 d . . . . .
H18 H 0.3971 0.8220 0.2935 0.028 Uiso 1 1 calc R . . . .
C19 C 0.5914(3) 0.6786(5) 0.2151(2) 0.0172(8) Uani 1 1 d . . . . .
C20 C 0.6130(4) 0.5623(6) 0.1723(3) 0.0345(12) Uani 1 1 d . . . . .
H20 H 0.5899 0.5580 0.1235 0.041 Uiso 1 1 calc R . . . .
C21 C 0.6682(4) 0.4517(6) 0.2003(3) 0.0401(14) Uani 1 1 d . . . . .
H21 H 0.6821 0.3722 0.1706 0.048 Uiso 1 1 calc R . . . .
C22 C 0.7028(3) 0.4564(5) 0.2707(3) 0.0283(11) Uani 1 1 d . . . . .
H22 H 0.7393 0.3798 0.2901 0.034 Uiso 1 1 calc R . . . .
C23 C 0.6839(4) 0.5737(6) 0.3126(3) 0.0313(11) Uani 1 1 d . . . . .
H23 H 0.7093 0.5792 0.3607 0.038 Uiso 1 1 calc R . . . .
C24 C 0.6287(3) 0.6837(5) 0.2856(3) 0.0265(10) Uani 1 1 d . . . . .
H24 H 0.6161 0.7635 0.3155 0.032 Uiso 1 1 calc R . . . .
C1S C 0.5670(16) 0.4612(19) 0.4740(12) 0.050(6) Uiso 0.3 1 d D . . B 1
C1SA C 0.532(2) 0.457(2) 0.4625(12) 0.037(7) Uiso 0.2 1 d D . . B 2
Cl2 Cl 0.4947(3) 0.6200(5) 0.4662(3) 0.0471(10) Uiso 0.4 1 d D . . B 1
Cl3 Cl 0.5319(3) 0.3372(5) 0.5375(2) 0.0591(10) Uiso 0.5 1 d D . . . .
Cl4 Cl 0.4623(13) 0.593(2) 0.4948(11) 0.054(4) Uiso 0.1 1 d D . . B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.398(4) . ?
Ru1 Cl1 2.398(4) 3_675 ?
Ru1 S2 2.4301(10) 3_675 ?
Ru1 S2 2.4301(10) . ?
Ru1 S3 2.4222(10) 3_675 ?
Ru1 S3 2.4223(10) . ?
Ru1 N1 1.744(11) . ?
Ru1 N1 1.744(11) 3_675 ?
S1 N1 1.478(11) . ?
S2 P1 2.0290(15) . ?
S3 P2 2.0337(14) . ?
P1 N2 1.596(4) . ?
P1 C1 1.813(4) . ?
P1 C7 1.815(4) . ?
P2 N2 1.585(4) . ?
P2 C13 1.800(4) . ?
P2 C19 1.805(4) . ?
C1 C2 1.384(6) . ?
C1 C6 1.399(6) . ?
C2 C3 1.392(6) . ?
C3 C4 1.392(8) . ?
C4 C5 1.388(7) . ?
C5 C6 1.395(6) . ?
C7 C8 1.375(6) . ?
C7 C12 1.395(6) . ?
C8 C9 1.390(7) . ?
C9 C10 1.375(7) . ?
C10 C11 1.392(8) . ?
C11 C12 1.384(7) . ?
C13 C14 1.402(6) . ?
C13 C18 1.403(6) . ?
C14 C15 1.387(6) . ?
C15 C16 1.385(7) . ?
C16 C17 1.394(7) . ?
C17 C18 1.387(6) . ?
C19 C20 1.387(7) . ?
C19 C24 1.391(6) . ?
C20 C21 1.393(7) . ?
C21 C22 1.375(8) . ?
C22 C23 1.376(8) . ?
C23 C24 1.381(7) . ?
C1S Cl2 1.815(16) . ?
C1S Cl2 1.626(18) 3_666 ?
C1S Cl3 1.737(16) . ?
C1SA C1SA 1.87(4) 3_666 ?
C1SA Cl3 1.784(17) . ?
C1SA Cl3 2.13(2) 3_666 ?
C1SA Cl4 1.734(18) . ?
C1SA Cl4 0.92(2) 3_666 ?
Cl2 C1S 1.626(18) 3_666 ?
Cl2 Cl3 0.556(5) 3_666 ?
Cl3 C1SA 2.13(2) 3_666 ?
Cl3 Cl2 0.556(5) 3_666 ?
Cl3 Cl4 0.89(2) 3_666 ?
Cl4 C1SA 0.92(2) 3_666 ?
Cl4 Cl3 0.89(2) 3_666 ?
Cl4 Cl4 2.06(4) 3_666 ?

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
Cl1 Ru1 Cl1 180.00(12) . 3_675 ?
Cl1 Ru1 S2 93.47(7) 3_675 . ?
Cl1 Ru1 S2 93.47(7) . 3_675 ?
Cl1 Ru1 S2 86.53(7) . . ?
Cl1 Ru1 S2 86.53(7) 3_675 3_675 ?
Cl1 Ru1 S3 90.30(7) . 3_675 ?
Cl1 Ru1 S3 90.30(7) 3_675 . ?
Cl1 Ru1 S3 89.70(7) . . ?
Cl1 Ru1 S3 89.70(7) 3_675 3_675 ?
S2 Ru1 S2 180.0 . 3_675 ?
S3 Ru1 S2 79.61(3) 3_675 . ?
S3 Ru1 S2 100.39(3) . . ?
S3 Ru1 S2 100.38(3) 3_675 3_675 ?
S3 Ru1 S2 79.62(3) . 3_675 ?
S3 Ru1 S3 180.0 3_675 . ?
N1 Ru1 S2 88.6(3) 3_675 3_675 ?
N1 Ru1 S2 91.4(3) . 3_675 ?
N1 Ru1 S2 88.6(3) . . ?
N1 Ru1 S2 91.4(3) 3_675 . ?
N1 Ru1 S3 88.8(3) 3_675 3_675 ?
N1 Ru1 S3 88.8(3) . . ?
N1 Ru1 S3 91.2(3) . 3_675 ?
N1 Ru1 S3 91.2(3) 3_675 . ?
N1 Ru1 N1 180.0 3_675 . ?
P1 S2 Ru1 108.92(5) . . ?
P2 S3 Ru1 110.47(5) . . ?
N2 P1 S2 117.92(14) . . ?
N2 P1 C1 110.76(19) . . ?
N2 P1 C7 105.93(19) . . ?
C1 P1 S2 104.72(15) . . ?
C1 P1 C7 103.68(19) . . ?
C7 P1 S2 112.98(14) . . ?
N2 P2 S3 117.48(14) . . ?
N2 P2 C13 112.16(19) . . ?
N2 P2 C19 105.50(19) . . ?
C13 P2 S3 111.29(15) . . ?
C13 P2 C19 104.9(2) . . ?
C19 P2 S3 104.22(14) . . ?
S1 N1 Ru1 176.8(7) . . ?
P2 N2 P1 129.8(2) . . ?
C2 C1 P1 117.7(3) . . ?
C2 C1 C6 119.9(4) . . ?
C6 C1 P1 122.3(3) . . ?
C1 C2 C3 120.6(4) . . ?
C4 C3 C2 119.5(4) . . ?
C5 C4 C3 120.3(4) . . ?
C4 C5 C6 120.1(5) . . ?
C5 C6 C1 119.6(4) . . ?
C8 C7 P1 119.8(3) . . ?
C8 C7 C12 120.5(4) . . ?
C12 C7 P1 119.5(3) . . ?
C7 C8 C9 119.5(4) . . ?
C10 C9 C8 120.8(5) . . ?
C9 C10 C11 119.5(5) . . ?
C12 C11 C10 120.3(4) . . ?
C11 C12 C7 119.4(4) . . ?
C14 C13 P2 122.1(3) . . ?
C14 C13 C18 119.6(4) . . ?
C18 C13 P2 118.1(3) . . ?
C15 C14 C13 119.4(4) . . ?
C16 C15 C14 120.9(4) . . ?
C15 C16 C17 120.0(4) . . ?
C18 C17 C16 119.7(4) . . ?
C17 C18 C13 120.4(4) . . ?
C20 C19 P2 118.3(3) . . ?
C20 C19 C24 118.3(4) . . ?
C24 C19 P2 123.3(3) . . ?
C19 C20 C21 120.5(5) . . ?
C22 C21 C20 120.6(5) . . ?
C21 C22 C23 119.0(5) . . ?
C22 C23 C24 121.0(5) . . ?
C23 C24 C19 120.5(5) . . ?
Cl2 C1S Cl2 96.6(10) 3_666 . ?
Cl2 C1S Cl3 18.6(3) 3_666 . ?
Cl3 C1S Cl2 115.1(11) . . ?
C1SA C1SA Cl3 52.5(10) 3_666 3_666 ?
Cl3 C1SA C1SA 71.4(11) . 3_666 ?
Cl3 C1SA Cl3 123.9(11) . 3_666 ?
Cl4 C1SA C1SA 67(2) 3_666 3_666 ?
Cl4 C1SA C1SA 29.3(9) . 3_666 ?
Cl4 C1SA Cl3 100.4(13) . . ?
Cl4 C1SA Cl3 9.6(16) 3_666 . ?
Cl4 C1SA Cl3 119(2) 3_666 3_666 ?
Cl4 C1SA Cl3 23.9(8) . 3_666 ?
Cl4 C1SA Cl4 97(2) 3_666 . ?
C1S Cl2 C1S 83.4(10) 3_666 . ?
Cl3 Cl2 C1S 171.1(12) 3_666 . ?
Cl3 Cl2 C1S 92.0(10) 3_666 3_666 ?
C1SA Cl3 C1SA 56.1(11) . 3_666 ?
Cl2 Cl3 C1S 69.3(10) 3_666 . ?
Cl4 Cl3 C1SA 10.0(16) 3_666 . ?
Cl4 Cl3 C1SA 52.2(12) 3_666 3_666 ?
C1SA Cl4 C1SA 83(2) 3_666 . ?
C1SA Cl4 Cl4 57(2) 3_666 3_666 ?
C1SA Cl4 Cl4 26.4(8) . 3_666 ?
Cl3 Cl4 C1SA 103.9(17) 3_666 . ?
Cl3 Cl4 C1SA 160(3) 3_666 3_666 ?
Cl3 Cl4 Cl4 129(2) 3_666 3_666 ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection '18 Jan 2010'
_olex2_date_sample_submission    '17 Jan 2010'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_vin26cult
_database_code_depnum_ccdc_archive 'CCDC 1401895'
_audit_update_record             
;
2015-09-02 deposited with the CCDC.
2015-09-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H112 Cl N5 P8 Ru2 S8'
_chemical_formula_weight         1501.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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)/n

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

_cell_length_a                   13.3977(2)
_cell_length_b                   28.4018(4)
_cell_length_c                   19.9030(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.605(2)
_cell_angle_gamma                90.00
_cell_volume                     7218.76(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    13847
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      71.45

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3152
_exptl_absorpt_coefficient_mu    7.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   SADABs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26080
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.80
_diffrn_reflns_theta_max         67.48
_reflns_number_total             12841
_reflns_number_gt                9971
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;

_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)+(0.0490P)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_number_reflns         12841
_refine_ls_number_parameters     681
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.0958
_refine_ls_wR_factor_gt          0.0936
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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 0.58479(2) 0.168155(10) 0.251532(13) 0.02039(7) Uani 1 1 d . . .
Ru2 Ru 0.52794(2) 0.048662(10) 0.247911(14) 0.02254(7) Uani 1 1 d . . .
Cl1 Cl 0.62115(7) 0.25202(3) 0.26055(4) 0.02647(19) Uani 1 1 d . . .
P1 P 0.75312(7) 0.19889(4) 0.14361(5) 0.0261(2) Uani 1 1 d . . .
P2 P 0.86806(7) 0.19366(4) 0.29412(5) 0.0263(2) Uani 1 1 d . . .
P3 P 0.44295(7) 0.22625(4) 0.36114(5) 0.0262(2) Uani 1 1 d . . .
P4 P 0.33652(7) 0.23586(4) 0.20917(5) 0.0257(2) Uani 1 1 d . . .
P5 P 0.73349(8) -0.03491(4) 0.30496(6) 0.0332(2) Uani 1 1 d . . .
P6 P 0.68499(8) 0.00574(4) 0.42167(5) 0.0336(2) Uani 1 1 d . . .
P7 P 0.26904(7) 0.00330(4) 0.18665(5) 0.0282(2) Uani 1 1 d . . .
P8 P 0.34092(7) 0.02920(4) 0.07216(5) 0.0264(2) Uani 1 1 d . . .
S1 S 0.63316(7) 0.15546(4) 0.14380(5) 0.0273(2) Uani 1 1 d . . .
S2 S 0.76229(7) 0.15635(4) 0.32764(5) 0.0294(2) Uani 1 1 d . . .
S3 S 0.53733(7) 0.17098(4) 0.35896(5) 0.0278(2) Uani 1 1 d . . .
S4 S 0.41021(7) 0.18359(4) 0.17300(5) 0.0264(2) Uani 1 1 d . . .
S5 S 0.70708(7) 0.02768(4) 0.25276(5) 0.0310(2) Uani 1 1 d . . .
S6 S 0.53697(8) 0.02759(4) 0.36401(5) 0.0324(2) Uani 1 1 d . . .
S7 S 0.34447(7) 0.05986(4) 0.24310(5) 0.0285(2) Uani 1 1 d . . .
S8 S 0.49725(7) 0.02547(4) 0.13007(5) 0.0284(2) Uani 1 1 d . . .
N1 N 0.8541(2) 0.19931(13) 0.21255(17) 0.0306(8) Uani 1 1 d . . .
N2 N 0.3521(2) 0.24027(13) 0.29083(17) 0.0302(7) Uani 1 1 d . . .
N3 N 0.7385(3) -0.03318(14) 0.38623(19) 0.0406(9) Uani 1 1 d . . .
N4 N 0.2606(2) 0.00241(12) 0.10517(17) 0.0296(7) Uani 1 1 d . . .
N5 N 0.5560(2) 0.10768(11) 0.24903(15) 0.0212(6) Uani 1 1 d . . .
C1 C 0.8010(3) 0.17809(17) 0.0719(2) 0.0349(10) Uani 1 1 d . . .
H1A H 0.8547 0.2013 0.0672 0.042 Uiso 1 1 calc R . .
C2 C 0.7144(4) 0.17666(18) 0.0002(2) 0.0408(11) Uani 1 1 d . . .
H2A H 0.7432 0.1640 -0.0358 0.061 Uiso 1 1 calc R . .
H2B H 0.6880 0.2086 -0.0130 0.061 Uiso 1 1 calc R . .
H2C H 0.6570 0.1565 0.0040 0.061 Uiso 1 1 calc R . .
C3 C 0.8564(3) 0.13091(19) 0.0903(2) 0.0436(12) Uani 1 1 d . . .
H3A H 0.8818 0.1206 0.0514 0.065 Uiso 1 1 calc R . .
H3B H 0.8073 0.1075 0.0982 0.065 Uiso 1 1 calc R . .
H3C H 0.9158 0.1342 0.1332 0.065 Uiso 1 1 calc R . .
C4 C 0.7076(3) 0.25972(16) 0.1217(2) 0.0325(9) Uani 1 1 d . . .
H4A H 0.7150 0.2756 0.1679 0.039 Uiso 1 1 calc R . .
C5 C 0.7772(4) 0.28733(17) 0.0878(2) 0.0437(11) Uani 1 1 d . . .
H5A H 0.7551 0.3204 0.0826 0.065 Uiso 1 1 calc R . .
H5B H 0.7711 0.2740 0.0413 0.065 Uiso 1 1 calc R . .
H5C H 0.8502 0.2853 0.1176 0.065 Uiso 1 1 calc R . .
C6 C 0.5914(3) 0.26413(19) 0.0793(2) 0.0443(11) Uani 1 1 d . . .
H6A H 0.5724 0.2975 0.0723 0.066 Uiso 1 1 calc R . .
H6B H 0.5485 0.2489 0.1051 0.066 Uiso 1 1 calc R . .
H6C H 0.5791 0.2488 0.0334 0.066 Uiso 1 1 calc R . .
C7 C 0.8885(3) 0.25349(16) 0.3323(2) 0.0346(9) Uani 1 1 d . . .
H7A H 0.8326 0.2733 0.2999 0.042 Uiso 1 1 calc R . .
C8 C 0.9921(4) 0.27418(19) 0.3284(3) 0.0487(12) Uani 1 1 d . . .
H8A H 0.9962 0.3075 0.3419 0.073 Uiso 1 1 calc R . .
H8B H 0.9957 0.2714 0.2801 0.073 Uiso 1 1 calc R . .
H8C H 1.0506 0.2570 0.3606 0.073 Uiso 1 1 calc R . .
C9 C 0.8736(4) 0.2588(2) 0.4038(2) 0.0486(12) Uani 1 1 d . . .
H9A H 0.8704 0.2923 0.4146 0.073 Uiso 1 1 calc R . .
H9B H 0.9325 0.2441 0.4394 0.073 Uiso 1 1 calc R . .
H9C H 0.8082 0.2434 0.4039 0.073 Uiso 1 1 calc R . .
C10 C 0.9906(3) 0.16094(17) 0.3305(2) 0.0368(10) Uani 1 1 d . . .
H10A H 1.0458 0.1773 0.3147 0.044 Uiso 1 1 calc R . .
C11 C 0.9796(4) 0.11130(19) 0.3004(3) 0.0543(13) Uani 1 1 d . . .
H11A H 1.0480 0.0957 0.3148 0.081 Uiso 1 1 calc R . .
H11B H 0.9533 0.1128 0.2488 0.081 Uiso 1 1 calc R . .
H11C H 0.9303 0.0934 0.3182 0.081 Uiso 1 1 calc R . .
C12 C 1.0285(3) 0.15942(19) 0.4116(2) 0.0453(12) Uani 1 1 d . . .
H12A H 1.0881 0.1378 0.4274 0.068 Uiso 1 1 calc R . .
H12B H 0.9715 0.1484 0.4289 0.068 Uiso 1 1 calc R . .
H12C H 1.0501 0.1910 0.4300 0.068 Uiso 1 1 calc R . .
C13 C 0.3793(3) 0.20802(18) 0.4263(2) 0.0385(11) Uani 1 1 d . . .
H13A H 0.3395 0.2357 0.4360 0.046 Uiso 1 1 calc R . .
C14 C 0.3015(4) 0.1688(2) 0.3974(3) 0.0569(15) Uani 1 1 d . . .
H14A H 0.2684 0.1595 0.4330 0.085 Uiso 1 1 calc R . .
H14B H 0.3380 0.1417 0.3853 0.085 Uiso 1 1 calc R . .
H14C H 0.2478 0.1799 0.3550 0.085 Uiso 1 1 calc R . .
C15 C 0.4588(4) 0.1931(2) 0.4965(2) 0.0514(13) Uani 1 1 d . . .
H15A H 0.4213 0.1821 0.5289 0.077 Uiso 1 1 calc R . .
H15B H 0.5028 0.2201 0.5174 0.077 Uiso 1 1 calc R . .
H15C H 0.5029 0.1677 0.4880 0.077 Uiso 1 1 calc R . .
C16 C 0.5166(3) 0.28024(16) 0.3937(2) 0.0338(9) Uani 1 1 d . . .
H16A H 0.5322 0.2943 0.3520 0.041 Uiso 1 1 calc R . .
C17 C 0.4499(4) 0.31687(19) 0.4170(3) 0.0502(12) Uani 1 1 d . . .
H17A H 0.4846 0.3476 0.4220 0.075 Uiso 1 1 calc R . .
H17B H 0.4414 0.3074 0.4623 0.075 Uiso 1 1 calc R . .
H17C H 0.3810 0.3190 0.3815 0.075 Uiso 1 1 calc R . .
C18 C 0.6234(4) 0.2729(2) 0.4490(3) 0.0528(13) Uani 1 1 d . . .
H18A H 0.6680 0.3004 0.4495 0.079 Uiso 1 1 calc R . .
H18B H 0.6567 0.2447 0.4374 0.079 Uiso 1 1 calc R . .
H18C H 0.6138 0.2691 0.4956 0.079 Uiso 1 1 calc R . .
C19 C 0.1972(3) 0.22468(17) 0.1661(2) 0.0349(10) Uani 1 1 d . . .
H19A H 0.1857 0.2239 0.1140 0.042 Uiso 1 1 calc R . .
C20 C 0.1283(3) 0.2640(2) 0.1810(3) 0.0557(14) Uani 1 1 d . . .
H20A H 0.0546 0.2546 0.1635 0.084 Uiso 1 1 calc R . .
H20B H 0.1389 0.2929 0.1572 0.084 Uiso 1 1 calc R . .
H20C H 0.1475 0.2695 0.2319 0.084 Uiso 1 1 calc R . .
C21 C 0.1659(3) 0.1767(2) 0.1879(3) 0.0503(13) Uani 1 1 d . . .
H21A H 0.0939 0.1694 0.1598 0.075 Uiso 1 1 calc R . .
H21B H 0.1705 0.1774 0.2380 0.075 Uiso 1 1 calc R . .
H21C H 0.2133 0.1525 0.1800 0.075 Uiso 1 1 calc R . .
C22 C 0.3710(3) 0.29100(16) 0.1733(2) 0.0338(9) Uani 1 1 d . . .
H22A H 0.4489 0.2905 0.1840 0.041 Uiso 1 1 calc R . .
C23 C 0.3271(4) 0.29358(19) 0.0933(3) 0.0480(12) Uani 1 1 d . . .
H23A H 0.3574 0.3207 0.0761 0.072 Uiso 1 1 calc R . .
H23B H 0.2508 0.2970 0.0798 0.072 Uiso 1 1 calc R . .
H23C H 0.3448 0.2647 0.0726 0.072 Uiso 1 1 calc R . .
C24 C 0.3462(4) 0.33558(18) 0.2078(3) 0.0522(13) Uani 1 1 d . . .
H24A H 0.3782 0.3628 0.1921 0.078 Uiso 1 1 calc R . .
H24B H 0.3742 0.3327 0.2592 0.078 Uiso 1 1 calc R . .
H24C H 0.2701 0.3400 0.1944 0.078 Uiso 1 1 calc R . .
C25 C 0.6304(4) -0.07569(17) 0.2563(2) 0.0398(10) Uani 1 1 d . . .
H25A H 0.5636 -0.0576 0.2470 0.048 Uiso 1 1 calc R . .
C26 C 0.6377(4) -0.0889(2) 0.1834(3) 0.0523(13) Uani 1 1 d . . .
H26A H 0.5704 -0.1015 0.1545 0.078 Uiso 1 1 calc R . .
H26B H 0.6924 -0.1127 0.1883 0.078 Uiso 1 1 calc R . .
H26C H 0.6551 -0.0608 0.1605 0.078 Uiso 1 1 calc R . .
C27 C 0.6163(5) -0.1188(2) 0.2980(3) 0.0593(14) Uani 1 1 d . . .
H27A H 0.5493 -0.1340 0.2740 0.089 Uiso 1 1 calc R . .
H27B H 0.6171 -0.1091 0.3455 0.089 Uiso 1 1 calc R . .
H27C H 0.6736 -0.1411 0.3015 0.089 Uiso 1 1 calc R . .
C28 C 0.8582(4) -0.05740(19) 0.2976(3) 0.0496(12) Uani 1 1 d . . .
H28A H 0.8463 -0.0662 0.2471 0.060 Uiso 1 1 calc R . .
C29 C 0.8902(5) -0.1023(2) 0.3415(4) 0.083(2) Uani 1 1 d . . .
H29A H 0.9590 -0.1127 0.3396 0.125 Uiso 1 1 calc R . .
H29B H 0.8384 -0.1271 0.3224 0.125 Uiso 1 1 calc R . .
H29C H 0.8936 -0.0959 0.3905 0.125 Uiso 1 1 calc R . .
C30 C 0.9434(4) -0.0218(2) 0.3161(3) 0.0646(16) Uani 1 1 d . . .
H30A H 1.0055 -0.0346 0.3062 0.097 Uiso 1 1 calc R . .
H30B H 0.9608 -0.0141 0.3664 0.097 Uiso 1 1 calc R . .
H30C H 0.9202 0.0067 0.2881 0.097 Uiso 1 1 calc R . .
C31 C 0.6637(4) -0.01973(19) 0.5002(2) 0.0443(11) Uani 1 1 d . . .
H31A H 0.6295 0.0049 0.5217 0.053 Uiso 1 1 calc R . .
C32 C 0.5900(4) -0.06175(19) 0.4820(3) 0.0533(13) Uani 1 1 d . . .
H32A H 0.5731 -0.0721 0.5243 0.080 Uiso 1 1 calc R . .
H32B H 0.6238 -0.0875 0.4644 0.080 Uiso 1 1 calc R . .
H32C H 0.5254 -0.0527 0.4456 0.080 Uiso 1 1 calc R . .
C33 C 0.7666(5) -0.0339(2) 0.5560(3) 0.0665(17) Uani 1 1 d . . .
H33A H 0.7507 -0.0496 0.5955 0.100 Uiso 1 1 calc R . .
H33B H 0.8087 -0.0057 0.5732 0.100 Uiso 1 1 calc R . .
H33C H 0.8058 -0.0555 0.5350 0.100 Uiso 1 1 calc R . .
C34 C 0.7633(4) 0.05916(18) 0.4455(2) 0.0458(12) Uani 1 1 d . . .
H34A H 0.7542 0.0764 0.4003 0.055 Uiso 1 1 calc R . .
C35 C 0.7231(5) 0.0923(2) 0.4916(3) 0.0598(15) Uani 1 1 d . . .
H35A H 0.7581 0.1229 0.4945 0.090 Uiso 1 1 calc R . .
H35B H 0.7381 0.0789 0.5390 0.090 Uiso 1 1 calc R . .
H35C H 0.6474 0.0965 0.4711 0.090 Uiso 1 1 calc R . .
C36 C 0.8813(4) 0.0494(2) 0.4757(3) 0.0651(16) Uani 1 1 d . . .
H36A H 0.9204 0.0784 0.4743 0.098 Uiso 1 1 calc R . .
H36B H 0.9015 0.0251 0.4474 0.098 Uiso 1 1 calc R . .
H36C H 0.8972 0.0386 0.5245 0.098 Uiso 1 1 calc R . .
C37 C 0.3352(3) -0.05003(16) 0.2305(2) 0.0353(9) Uani 1 1 d . . .
H37A H 0.4117 -0.0437 0.2406 0.042 Uiso 1 1 calc R . .
C38 C 0.3138(4) -0.09431(18) 0.1846(3) 0.0503(12) Uani 1 1 d . . .
H38A H 0.3590 -0.1199 0.2095 0.075 Uiso 1 1 calc R . .
H38B H 0.3283 -0.0879 0.1401 0.075 Uiso 1 1 calc R . .
H38C H 0.2403 -0.1035 0.1749 0.075 Uiso 1 1 calc R . .
C39 C 0.3195(4) -0.05813(18) 0.3026(2) 0.0471(12) Uani 1 1 d . . .
H39A H 0.3649 -0.0839 0.3269 0.071 Uiso 1 1 calc R . .
H39B H 0.2462 -0.0664 0.2963 0.071 Uiso 1 1 calc R . .
H39C H 0.3374 -0.0293 0.3308 0.071 Uiso 1 1 calc R . .
C40 C 0.1359(3) 0.00319(17) 0.1944(2) 0.0362(10) Uani 1 1 d . . .
H40A H 0.1424 0.0015 0.2457 0.043 Uiso 1 1 calc R . .
C41 C 0.0779(4) 0.04831(19) 0.1660(3) 0.0536(14) Uani 1 1 d . . .
H41A H 0.0104 0.0486 0.1756 0.080 Uiso 1 1 calc R . .
H41B H 0.0661 0.0501 0.1150 0.080 Uiso 1 1 calc R . .
H41C H 0.1197 0.0754 0.1889 0.080 Uiso 1 1 calc R . .
C42 C 0.0737(4) -0.0396(2) 0.1590(3) 0.0591(15) Uani 1 1 d . . .
H42A H 0.0004 -0.0360 0.1576 0.089 Uiso 1 1 calc R . .
H42B H 0.1028 -0.0680 0.1858 0.089 Uiso 1 1 calc R . .
H42C H 0.0778 -0.0425 0.1109 0.089 Uiso 1 1 calc R . .
C43 C 0.3367(3) -0.00046(16) -0.0096(2) 0.0321(9) Uani 1 1 d . . .
H43A H 0.3897 0.0148 -0.0286 0.039 Uiso 1 1 calc R . .
C44 C 0.3669(4) -0.05227(17) 0.0041(2) 0.0401(10) Uani 1 1 d . . .
H44A H 0.3691 -0.0671 -0.0399 0.060 Uiso 1 1 calc R . .
H44B H 0.3150 -0.0683 0.0216 0.060 Uiso 1 1 calc R . .
H44C H 0.4360 -0.0545 0.0393 0.060 Uiso 1 1 calc R . .
C45 C 0.2292(4) 0.00400(19) -0.0659(2) 0.0443(11) Uani 1 1 d . . .
H45A H 0.2292 -0.0143 -0.1076 0.066 Uiso 1 1 calc R . .
H45B H 0.2154 0.0372 -0.0790 0.066 Uiso 1 1 calc R . .
H45C H 0.1747 -0.0080 -0.0468 0.066 Uiso 1 1 calc R . .
C46 C 0.3094(3) 0.09157(15) 0.0557(2) 0.0315(9) Uani 1 1 d . . .
H46A H 0.3331 0.1070 0.1030 0.038 Uiso 1 1 calc R . .
C47 C 0.3716(3) 0.11513(16) 0.0126(2) 0.0387(10) Uani 1 1 d . . .
H47A H 0.3639 0.1494 0.0146 0.058 Uiso 1 1 calc R . .
H47B H 0.3452 0.1045 -0.0365 0.058 Uiso 1 1 calc R . .
H47C H 0.4457 0.1067 0.0319 0.058 Uiso 1 1 calc R . .
C48 C 0.1920(4) 0.10179(19) 0.0269(3) 0.0516(13) Uani 1 1 d . . .
H48A H 0.1790 0.1349 0.0353 0.077 Uiso 1 1 calc R . .
H48B H 0.1540 0.0816 0.0508 0.077 Uiso 1 1 calc R . .
H48C H 0.1677 0.0954 -0.0239 0.077 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 N5 1.758(3) . ?
Ru1 S3 2.4093(9) . ?
Ru1 S2 2.4255(9) . ?
Ru1 Cl1 2.4269(10) . ?
Ru1 S4 2.4278(9) . ?
Ru1 S1 2.4472(9) . ?
Ru2 N5 1.717(3) . ?
Ru2 S8 2.3495(9) . ?
Ru2 S6 2.3543(9) . ?
Ru2 S5 2.4464(10) . ?
Ru2 S7 2.4515(9) . ?
P1 N1 1.610(3) . ?
P1 C1 1.832(4) . ?
P1 C4 1.840(5) . ?
P1 S1 2.0268(13) . ?
P2 N1 1.585(3) . ?
P2 C10 1.834(4) . ?
P2 C7 1.847(5) . ?
P2 S2 2.0367(13) . ?
P3 N2 1.603(3) . ?
P3 C13 1.829(4) . ?
P3 C16 1.833(4) . ?
P3 S3 2.0244(14) . ?
P4 N2 1.580(3) . ?
P4 C19 1.831(4) . ?
P4 C22 1.837(4) . ?
P4 S4 2.0315(14) . ?
P5 N3 1.599(4) . ?
P5 C28 1.835(5) . ?
P5 C25 1.838(5) . ?
P5 S5 2.0352(15) . ?
P6 N3 1.594(4) . ?
P6 C31 1.821(5) . ?
P6 C34 1.824(5) . ?
P6 S6 2.0636(14) . ?
P7 N4 1.591(3) . ?
P7 C40 1.836(4) . ?
P7 C37 1.837(4) . ?
P7 S7 2.0439(14) . ?
P8 N4 1.612(3) . ?
P8 C43 1.818(4) . ?
P8 C46 1.828(4) . ?
P8 S8 2.0654(13) . ?
C1 C3 1.522(7) . ?
C1 C2 1.543(5) . ?
C4 C5 1.524(6) . ?
C4 C6 1.535(6) . ?
C7 C9 1.503(6) . ?
C7 C8 1.530(6) . ?
C10 C11 1.521(7) . ?
C10 C12 1.539(6) . ?
C13 C14 1.515(7) . ?
C13 C15 1.537(6) . ?
C16 C17 1.532(6) . ?
C16 C18 1.533(6) . ?
C19 C21 1.526(7) . ?
C19 C20 1.533(6) . ?
C22 C23 1.522(6) . ?
C22 C24 1.525(6) . ?
C25 C27 1.523(7) . ?
C25 C26 1.530(6) . ?
C28 C30 1.486(8) . ?
C28 C29 1.532(7) . ?
C31 C32 1.522(7) . ?
C31 C33 1.539(6) . ?
C34 C35 1.522(7) . ?
C34 C36 1.537(7) . ?
C37 C39 1.529(6) . ?
C37 C38 1.530(6) . ?
C40 C41 1.517(7) . ?
C40 C42 1.522(6) . ?
C43 C44 1.529(6) . ?
C43 C45 1.539(5) . ?
C46 C47 1.519(5) . ?
C46 C48 1.531(6) . ?

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
N5 Ru1 S3 86.74(9) . . ?
N5 Ru1 S2 92.74(9) . . ?
S3 Ru1 S2 85.55(3) . . ?
N5 Ru1 Cl1 176.88(9) . . ?
S3 Ru1 Cl1 90.15(3) . . ?
S2 Ru1 Cl1 87.28(3) . . ?
N5 Ru1 S4 89.87(9) . . ?
S3 Ru1 S4 95.96(3) . . ?
S2 Ru1 S4 177.05(4) . . ?
Cl1 Ru1 S4 90.18(3) . . ?
N5 Ru1 S1 86.86(9) . . ?
S3 Ru1 S1 173.43(4) . . ?
S2 Ru1 S1 93.29(3) . . ?
Cl1 Ru1 S1 96.26(3) . . ?
S4 Ru1 S1 85.49(3) . . ?
N5 Ru2 S8 104.96(10) . . ?
N5 Ru2 S6 106.82(10) . . ?
S8 Ru2 S6 148.21(4) . . ?
N5 Ru2 S5 91.66(9) . . ?
S8 Ru2 S5 81.05(3) . . ?
S6 Ru2 S5 98.09(3) . . ?
N5 Ru2 S7 94.99(9) . . ?
S8 Ru2 S7 97.28(3) . . ?
S6 Ru2 S7 79.90(3) . . ?
S5 Ru2 S7 173.35(4) . . ?
N1 P1 C1 105.33(18) . . ?
N1 P1 C4 109.13(19) . . ?
C1 P1 C4 106.7(2) . . ?
N1 P1 S1 117.76(13) . . ?
C1 P1 S1 105.68(15) . . ?
C4 P1 S1 111.45(13) . . ?
N1 P2 C10 105.62(19) . . ?
N1 P2 C7 106.5(2) . . ?
C10 P2 C7 107.5(2) . . ?
N1 P2 S2 120.67(13) . . ?
C10 P2 S2 103.62(16) . . ?
C7 P2 S2 112.05(14) . . ?
N2 P3 C13 107.20(19) . . ?
N2 P3 C16 106.7(2) . . ?
C13 P3 C16 107.6(2) . . ?
N2 P3 S3 119.23(13) . . ?
C13 P3 S3 102.94(16) . . ?
C16 P3 S3 112.54(14) . . ?
N2 P4 C19 107.12(18) . . ?
N2 P4 C22 111.2(2) . . ?
C19 P4 C22 107.8(2) . . ?
N2 P4 S4 119.70(13) . . ?
C19 P4 S4 104.07(15) . . ?
C22 P4 S4 106.20(14) . . ?
N3 P5 C28 109.3(2) . . ?
N3 P5 C25 110.4(2) . . ?
C28 P5 C25 107.2(2) . . ?
N3 P5 S5 115.93(15) . . ?
C28 P5 S5 106.57(18) . . ?
C25 P5 S5 107.12(16) . . ?
N3 P6 C31 108.2(2) . . ?
N3 P6 C34 113.1(2) . . ?
C31 P6 C34 109.5(2) . . ?
N3 P6 S6 116.61(14) . . ?
C31 P6 S6 102.90(17) . . ?
C34 P6 S6 105.96(17) . . ?
N4 P7 C40 108.29(19) . . ?
N4 P7 C37 110.3(2) . . ?
C40 P7 C37 107.5(2) . . ?
N4 P7 S7 116.34(14) . . ?
C40 P7 S7 106.64(15) . . ?
C37 P7 S7 107.42(15) . . ?
N4 P8 C43 107.59(19) . . ?
N4 P8 C46 112.61(18) . . ?
C43 P8 C46 110.20(19) . . ?
N4 P8 S8 115.98(13) . . ?
C43 P8 S8 103.16(14) . . ?
C46 P8 S8 106.85(14) . . ?
P1 S1 Ru1 109.40(5) . . ?
P2 S2 Ru1 111.80(5) . . ?
P3 S3 Ru1 112.28(5) . . ?
P4 S4 Ru1 112.37(5) . . ?
P5 S5 Ru2 104.47(5) . . ?
P6 S6 Ru2 112.20(5) . . ?
P7 S7 Ru2 104.05(5) . . ?
P8 S8 Ru2 112.61(5) . . ?
P2 N1 P1 132.9(2) . . ?
P4 N2 P3 135.0(2) . . ?
P6 N3 P5 125.6(2) . . ?
P7 N4 P8 123.9(2) . . ?
Ru2 N5 Ru1 179.13(18) . . ?
C3 C1 C2 112.1(4) . . ?
C3 C1 P1 110.9(3) . . ?
C2 C1 P1 112.7(3) . . ?
C5 C4 C6 111.6(4) . . ?
C5 C4 P1 112.6(3) . . ?
C6 C4 P1 114.5(3) . . ?
C9 C7 C8 113.1(4) . . ?
C9 C7 P2 115.8(3) . . ?
C8 C7 P2 110.9(3) . . ?
C11 C10 C12 110.4(4) . . ?
C11 C10 P2 110.2(3) . . ?
C12 C10 P2 113.6(3) . . ?
C14 C13 C15 110.6(4) . . ?
C14 C13 P3 110.7(3) . . ?
C15 C13 P3 112.3(3) . . ?
C17 C16 C18 112.2(4) . . ?
C17 C16 P3 112.0(3) . . ?
C18 C16 P3 115.3(3) . . ?
C21 C19 C20 111.2(4) . . ?
C21 C19 P4 110.5(3) . . ?
C20 C19 P4 111.8(3) . . ?
C23 C22 C24 111.3(4) . . ?
C23 C22 P4 112.6(3) . . ?
C24 C22 P4 114.7(3) . . ?
C27 C25 C26 112.0(4) . . ?
C27 C25 P5 114.6(4) . . ?
C26 C25 P5 113.6(3) . . ?
C30 C28 C29 111.3(5) . . ?
C30 C28 P5 113.1(4) . . ?
C29 C28 P5 110.4(4) . . ?
C32 C31 C33 110.0(5) . . ?
C32 C31 P6 111.5(3) . . ?
C33 C31 P6 112.7(4) . . ?
C35 C34 C36 112.7(4) . . ?
C35 C34 P6 113.0(4) . . ?
C36 C34 P6 113.2(4) . . ?
C39 C37 C38 112.5(4) . . ?
C39 C37 P7 112.7(3) . . ?
C38 C37 P7 114.7(3) . . ?
C41 C40 C42 110.8(4) . . ?
C41 C40 P7 111.6(3) . . ?
C42 C40 P7 111.9(3) . . ?
C44 C43 C45 110.4(4) . . ?
C44 C43 P8 110.6(3) . . ?
C45 C43 P8 112.5(3) . . ?
C47 C46 C48 112.5(4) . . ?
C47 C46 P8 113.1(3) . . ?
C48 C46 P8 114.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        66.50
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.109
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.099
####################################################################### 
# 
# 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_wai140a
_database_code_depnum_ccdc_archive 'CCDC 1401896'
_audit_update_record             
;
2015-09-02 deposited with the CCDC.
2015-09-04 downloaded from the CCDC.
;
_audit_creation_date             2015-08-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C17 H30 Cl2 Co N O9 P3 Ru Se'
_chemical_formula_sum            'C17 H30 Cl2 Co N O9 P3 Ru Se'
_chemical_formula_weight         795.19
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ce1 Co1 Cp1 Et6 O9 P3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 '-x+1/2, y, z+1/2'
4 'x+1/2, -y, z'

_cell_length_a                   14.40074(14)
_cell_length_b                   15.56830(18)
_cell_length_c                   13.23672(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2967.61(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5786
_cell_measurement_temperature    203.01(10)
_cell_measurement_theta_max      75.2530
_cell_measurement_theta_min      5.3500
_exptl_absorpt_coefficient_mu    13.476
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9310
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.46
_diffrn_reflns_theta_min         4.18
_diffrn_ambient_temperature      203.01(10)
_diffrn_detector_area_resol_mean 10.3587
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   37.00   89.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000   30.0000 52

#__ type_ start__ end____ width___ exp.time_
  2 omega  -27.00   30.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453   37.0000  -60.0000 57

#__ type_ start__ end____ width___ exp.time_
  3 omega  -66.00   21.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453   19.0000 -120.0000 87

#__ type_ start__ end____ width___ exp.time_
  4 omega   38.00   89.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000 -180.0000 51

#__ type_ start__ end____ width___ exp.time_
  5 omega   33.00   81.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000   90.0000 48

#__ type_ start__ end____ width___ exp.time_
  6 omega   50.00   87.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  -90.0000 37

#__ type_ start__ end____ width___ exp.time_
  7 omega   36.00   98.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000 -120.0000 62

#__ type_ start__ end____ width___ exp.time_
  8 omega   15.00   41.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.7562  -99.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   57.00   98.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0703 -125.0000 -120.0000 41

#__ type_ start__ end____ width___ exp.time_
 10 omega   87.00  173.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   45.0000 -180.0000 86

#__ type_ start__ end____ width___ exp.time_
 11 omega   58.00  113.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000 -120.0000 55
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0353257000
_diffrn_orient_matrix_UB_12      0.0795452000
_diffrn_orient_matrix_UB_13      -0.0576348000
_diffrn_orient_matrix_UB_21      -0.0834097000
_diffrn_orient_matrix_UB_22      0.0063023000
_diffrn_orient_matrix_UB_23      0.0725403000
_diffrn_orient_matrix_UB_31      0.0568666000
_diffrn_orient_matrix_UB_32      0.0585602000
_diffrn_orient_matrix_UB_33      0.0704421000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4109
_reflns_number_total             4355
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.030(5)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4355
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0275
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0370P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0678
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C18-C17 = C20-C19 = C16-C15 = C14-C13 = C12-C11
 1.52 with sigma of 0.015
 O6-C21 = O6-C21A
 1.43 with sigma of 0.015
 C22-C21 = C22A-C21A
 1.52 with sigma of 0.015
3. Others
 Fixed Sof: C21(0.5) C22(0.5) C21A(0.5) C22A(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C15(H15A,H15B), C17(H17A,H17B), C19(H19A,H19B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5)
4.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Ru1 Ru 0.35503(2) 0.20086(2) 0.31888(3) 0.03027(8) Uani 1 d A . .
Se1 Se 0.27884(4) 0.16245(4) 0.08144(4) 0.04944(15) Uani 1 d A . .
Co1 Co 0.59752(5) 0.30205(4) 0.39781(6) 0.03167(16) Uani 1 d . . .
Cl1 Cl 0.30720(8) 0.06639(7) 0.37828(9) 0.0420(3) Uani 1 d . . .
Cl2 Cl 0.21188(7) 0.26376(9) 0.36255(10) 0.0453(3) Uani 1 d . . .
P1 P 0.57807(7) 0.17521(7) 0.33503(9) 0.0314(2) Uani 1 d . . .
P2 P 0.48556(8) 0.27763(7) 0.50252(9) 0.0305(2) Uani 1 d . . .
P3 P 0.50198(8) 0.35665(7) 0.29049(10) 0.0364(3) Uani 1 d A . .
O1 O 0.6540(2) 0.1616(2) 0.2497(3) 0.0427(8) Uani 1 d . . .
O2 O 0.6014(2) 0.1068(2) 0.4189(3) 0.0444(8) Uani 1 d . . .
O3 O 0.5288(2) 0.2295(2) 0.5973(3) 0.0399(7) Uani 1 d . . .
O4 O 0.4472(2) 0.3635(2) 0.5539(3) 0.0491(9) Uani 1 d . . .
O5 O 0.4928(3) 0.4561(2) 0.3179(4) 0.0550(9) Uani 1 d . . .
O6 O 0.5466(3) 0.3593(3) 0.1809(3) 0.0585(10) Uani 1 d . . D
O7 O 0.4859(2) 0.15238(19) 0.2869(3) 0.0353(7) Uani 1 d . . .
O8 O 0.4031(2) 0.2261(2) 0.4641(2) 0.0325(6) Uani 1 d . . .
O9 O 0.4040(2) 0.3226(2) 0.2825(3) 0.0371(7) Uani 1 d . . .
N1 N 0.3166(3) 0.1797(3) 0.1975(3) 0.0355(8) Uani 1 d . . .
C1 C 0.7365(4) 0.2751(4) 0.4169(5) 0.0554(15) Uani 1 d . . .
H1 H 0.7631 0.2203 0.4098 0.066 Uiso 1 calc . . R
C2 C 0.7026(4) 0.3079(4) 0.5056(5) 0.0552(15) Uani 1 d . . .
H2 H 0.7028 0.2804 0.5688 0.066 Uiso 1 calc . . R
C3 C 0.6668(4) 0.3914(4) 0.4844(6) 0.067(2) Uani 1 d . . .
H3 H 0.6374 0.4283 0.5306 0.080 Uiso 1 calc . . R
C4 C 0.6837(5) 0.4081(5) 0.3818(8) 0.086(3) Uani 1 d . . .
H4 H 0.6696 0.4592 0.3472 0.103 Uiso 1 calc . . R
C5 C 0.7262(4) 0.3336(6) 0.3398(6) 0.075(2) Uani 1 d . . .
H5 H 0.7438 0.3258 0.2721 0.090 Uiso 1 calc . . R
C11 C 0.6630(4) 0.0798(4) 0.1975(5) 0.0514(13) Uani 1 d . . D
H11A H 0.6012 0.0570 0.1819 0.062 Uiso 1 calc . . R
H11B H 0.6949 0.0385 0.2412 0.062 Uiso 1 calc . . R
C12 C 0.7156(5) 0.0913(5) 0.1039(6) 0.075(2) Uani 1 d . . D
H12A H 0.6827 0.1307 0.0598 0.112 Uiso 1 calc . . GR
H12B H 0.7225 0.0363 0.0703 0.112 Uiso 1 calc . . GR
H12C H 0.7765 0.1145 0.1194 0.112 Uiso 1 calc . . GR
C13 C 0.5640(4) 0.0197(3) 0.4193(5) 0.0486(13) Uani 1 d . . D
H13A H 0.6133 -0.0214 0.4030 0.058 Uiso 1 calc . . R
H13B H 0.5152 0.0145 0.3680 0.058 Uiso 1 calc . . R
C14 C 0.5252(4) 0.0003(4) 0.5205(5) 0.0629(17) Uani 1 d . . D
H14A H 0.4683 0.0327 0.5303 0.094 Uiso 1 calc . . GR
H14B H 0.5699 0.0163 0.5720 0.094 Uiso 1 calc . . GR
H14C H 0.5120 -0.0606 0.5254 0.094 Uiso 1 calc . . GR
C15 C 0.4691(4) 0.1985(4) 0.6784(4) 0.0466(13) Uani 1 d . . D
H15A H 0.4274 0.1538 0.6529 0.056 Uiso 1 calc . . R
H15B H 0.4313 0.2458 0.7049 0.056 Uiso 1 calc . . R
C16 C 0.5299(5) 0.1626(4) 0.7606(5) 0.0599(16) Uani 1 d . . D
H16A H 0.5621 0.1122 0.7357 0.090 Uiso 1 calc . . GR
H16B H 0.4918 0.1470 0.8182 0.090 Uiso 1 calc . . GR
H16C H 0.5749 0.2056 0.7809 0.090 Uiso 1 calc . . GR
C17 C 0.3602(4) 0.4041(5) 0.5305(5) 0.071(2) Uani 1 d . . D
H17A H 0.3195 0.3629 0.4963 0.085 Uiso 1 calc . . R
H17B H 0.3710 0.4524 0.4845 0.085 Uiso 1 calc . . R
C18 C 0.3151(5) 0.4350(5) 0.6222(6) 0.083(2) Uani 1 d . . D
H18A H 0.3029 0.3870 0.6669 0.124 Uiso 1 calc . . GR
H18B H 0.2570 0.4628 0.6047 0.124 Uiso 1 calc . . GR
H18C H 0.3554 0.4759 0.6560 0.124 Uiso 1 calc . . GR
C19 C 0.4346(5) 0.5114(4) 0.2559(7) 0.075(2) Uani 1 d . . D
H19A H 0.3691 0.4954 0.2634 0.090 Uiso 1 calc . . R
H19B H 0.4518 0.5057 0.1845 0.090 Uiso 1 calc . . R
C20 C 0.4495(4) 0.6007(3) 0.2906(6) 0.0669(19) Uani 1 d . . D
H20A H 0.5151 0.6146 0.2866 0.100 Uiso 1 calc . . GR
H20B H 0.4286 0.6063 0.3599 0.100 Uiso 1 calc . . GR
H20C H 0.4146 0.6398 0.2480 0.100 Uiso 1 calc . . GR
C21 C 0.5266(8) 0.3091(7) 0.0966(8) 0.049(3) Uiso 0.50 d A 1 D
C22 C 0.4513(9) 0.3588(9) 0.0381(11) 0.065(3) Uiso 0.50 d A 1 D
C21A C 0.4892(9) 0.3395(8) 0.0900(9) 0.061(3) Uiso 0.50 d A 2 D
C22A C 0.5140(11) 0.2596(10) 0.0315(13) 0.082(4) Uiso 0.50 d A 2 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 Cl1 2.3400(12) . ?
Ru1 Cl2 2.3542(11) . ?
Ru1 O7 2.073(3) . ?
Ru1 O8 2.081(3) . ?
Ru1 O9 2.078(3) . ?
Ru1 N1 1.731(4) . ?
Se1 N1 1.651(4) . ?
Co1 P1 2.1607(13) . ?
Co1 P2 2.1599(14) . ?
Co1 P3 2.1526(14) . ?
Co1 C1 2.060(5) . ?
Co1 C2 2.082(6) . ?
Co1 C3 2.060(6) . ?
Co1 C4 2.077(6) . ?
Co1 C5 2.064(5) . ?
P1 O1 1.586(3) . ?
P1 O2 1.574(4) . ?
P1 O7 1.515(3) . ?
P2 O3 1.589(4) . ?
P2 O4 1.598(4) . ?
P2 O8 1.521(3) . ?
P3 O5 1.596(4) . ?
P3 O6 1.588(4) . ?
P3 O9 1.512(3) . ?
O1 C11 1.454(6) . ?
O2 C13 1.460(6) . ?
O3 C15 1.457(6) . ?
O4 C17 1.436(7) . ?
O5 C19 1.455(7) . ?
O6 C21 1.392(10) . ?
O6 C21A 1.491(11) . ?
C1 C2 1.370(9) . ?
C1 C5 1.375(10) . ?
C2 C3 1.426(9) . ?
C3 C4 1.404(12) . ?
C4 C5 1.425(12) . ?
C11 C12 1.464(7) . ?
C13 C14 1.483(8) . ?
C15 C16 1.504(7) . ?
C17 C18 1.459(8) . ?
C19 C20 1.481(8) . ?
C21 C22 1.540(12) . ?
C21A C22A 1.508(13) . ?

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
Cl1 Ru1 Cl2 91.83(5) . . ?
O7 Ru1 Cl1 90.60(9) . . ?
O7 Ru1 Cl2 175.76(9) . . ?
O7 Ru1 O8 87.44(12) . . ?
O7 Ru1 O9 88.66(12) . . ?
O8 Ru1 Cl1 87.49(9) . . ?
O8 Ru1 Cl2 89.19(9) . . ?
O9 Ru1 Cl1 173.41(10) . . ?
O9 Ru1 Cl2 88.53(10) . . ?
O9 Ru1 O8 85.93(13) . . ?
N1 Ru1 Cl1 92.74(14) . . ?
N1 Ru1 Cl2 91.54(13) . . ?
N1 Ru1 O7 91.82(16) . . ?
N1 Ru1 O8 179.23(16) . . ?
N1 Ru1 O9 93.83(17) . . ?
P2 Co1 P1 89.38(5) . . ?
P3 Co1 P1 91.38(5) . . ?
P3 Co1 P2 90.91(5) . . ?
C1 Co1 P1 89.26(18) . . ?
C1 Co1 P2 127.6(2) . . ?
C1 Co1 P3 141.5(2) . . ?
C1 Co1 C2 38.6(3) . . ?
C1 Co1 C4 66.0(3) . . ?
C1 Co1 C5 38.9(3) . . ?
C2 Co1 P1 113.45(19) . . ?
C2 Co1 P2 96.34(18) . . ?
C2 Co1 P3 154.11(18) . . ?
C3 Co1 P1 153.3(2) . . ?
C3 Co1 P2 97.1(2) . . ?
C3 Co1 P3 114.2(2) . . ?
C3 Co1 C1 66.3(3) . . ?
C3 Co1 C2 40.3(3) . . ?
C3 Co1 C4 39.7(3) . . ?
C3 Co1 C5 67.2(3) . . ?
C4 Co1 P1 139.9(3) . . ?
C4 Co1 P2 130.7(3) . . ?
C4 Co1 P3 90.0(2) . . ?
C4 Co1 C2 66.5(3) . . ?
C5 Co1 P1 101.0(2) . . ?
C5 Co1 P2 161.9(2) . . ?
C5 Co1 P3 103.6(2) . . ?
C5 Co1 C2 65.9(3) . . ?
C5 Co1 C4 40.3(3) . . ?
O1 P1 Co1 107.88(14) . . ?
O2 P1 Co1 108.60(15) . . ?
O2 P1 O1 105.4(2) . . ?
O7 P1 Co1 119.33(13) . . ?
O7 P1 O1 105.84(19) . . ?
O7 P1 O2 108.96(19) . . ?
O3 P2 Co1 107.28(13) . . ?
O3 P2 O4 101.2(2) . . ?
O4 P2 Co1 112.60(16) . . ?
O8 P2 Co1 117.48(14) . . ?
O8 P2 O3 108.75(18) . . ?
O8 P2 O4 108.26(19) . . ?
O5 P3 Co1 106.62(17) . . ?
O6 P3 Co1 110.78(16) . . ?
O6 P3 O5 102.5(3) . . ?
O9 P3 Co1 120.29(14) . . ?
O9 P3 O5 106.17(19) . . ?
O9 P3 O6 108.9(2) . . ?
C11 O1 P1 121.2(3) . . ?
C13 O2 P1 123.5(3) . . ?
C15 O3 P2 120.4(3) . . ?
C17 O4 P2 125.3(4) . . ?
C19 O5 P3 119.5(4) . . ?
C21 O6 P3 129.4(6) . . ?
C21 O6 C21A 28.8(5) . . ?
C21A O6 P3 120.5(6) . . ?
P1 O7 Ru1 128.68(19) . . ?
P2 O8 Ru1 131.9(2) . . ?
P3 O9 Ru1 128.34(19) . . ?
Se1 N1 Ru1 178.4(3) . . ?
C2 C1 Co1 71.5(3) . . ?
C2 C1 C5 110.5(6) . . ?
C5 C1 Co1 70.7(3) . . ?
C1 C2 Co1 69.8(3) . . ?
C1 C2 C3 107.5(6) . . ?
C3 C2 Co1 69.1(3) . . ?
C2 C3 Co1 70.7(3) . . ?
C4 C3 Co1 70.8(4) . . ?
C4 C3 C2 107.3(7) . . ?
C3 C4 Co1 69.5(3) . . ?
C3 C4 C5 107.5(6) . . ?
C5 C4 Co1 69.4(3) . . ?
C1 C5 Co1 70.4(3) . . ?
C1 C5 C4 107.2(7) . . ?
C4 C5 Co1 70.3(3) . . ?
O1 C11 C12 110.0(5) . . ?
O2 C13 C14 109.3(5) . . ?
O3 C15 C16 108.2(4) . . ?
O4 C17 C18 110.8(6) . . ?
O5 C19 C20 107.2(6) . . ?
O6 C21 C22 105.4(9) . . ?
O6 C21A C22A 116.9(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
Co1 P1 O1 C11 175.9(4) . . . . ?
Co1 P1 O2 C13 155.7(4) . . . . ?
Co1 P1 O7 Ru1 -28.3(3) . . . . ?
Co1 P2 O3 C15 -175.5(3) . . . . ?
Co1 P2 O4 C17 106.4(5) . . . . ?
Co1 P2 O8 Ru1 -20.2(3) . . . . ?
Co1 P3 O5 C19 178.0(5) . . . . ?
Co1 P3 O6 C21 107.3(7) . . . . ?
Co1 P3 O6 C21A 140.9(7) . . . . ?
Co1 P3 O9 Ru1 -26.0(3) . . . . ?
Co1 C1 C2 C3 -59.0(4) . . . . ?
Co1 C1 C5 C4 61.0(4) . . . . ?
Co1 C2 C3 C4 -61.7(4) . . . . ?
Co1 C3 C4 C5 -59.3(4) . . . . ?
Co1 C4 C5 C1 -61.0(4) . . . . ?
Cl1 Ru1 O7 P1 -114.2(2) . . . . ?
Cl1 Ru1 O8 P2 146.4(2) . . . . ?
Cl1 Ru1 O9 P3 55.6(10) . . . . ?
Cl1 Ru1 N1 Se1 140(10) . . . . ?
Cl2 Ru1 O7 P1 10.7(16) . . . . ?
Cl2 Ru1 O8 P2 -121.8(2) . . . . ?
Cl2 Ru1 O9 P3 148.8(3) . . . . ?
Cl2 Ru1 N1 Se1 49(10) . . . . ?
P1 Co1 P2 O3 85.61(15) . . . . ?
P1 Co1 P2 O4 -163.96(17) . . . . ?
P1 Co1 P2 O8 -37.16(15) . . . . ?
P1 Co1 P3 O5 176.90(19) . . . . ?
P1 Co1 P3 O6 -72.29(19) . . . . ?
P1 Co1 P3 O9 56.17(17) . . . . ?
P1 Co1 C1 C2 -130.8(4) . . . . ?
P1 Co1 C1 C5 108.6(4) . . . . ?
P1 Co1 C2 C1 55.6(4) . . . . ?
P1 Co1 C2 C3 174.4(4) . . . . ?
P1 Co1 C3 C2 -11.5(8) . . . . ?
P1 Co1 C3 C4 105.6(6) . . . . ?
P1 Co1 C4 C3 -137.9(4) . . . . ?
P1 Co1 C4 C5 -19.0(6) . . . . ?
P1 Co1 C5 C1 -74.9(4) . . . . ?
P1 Co1 C5 C4 167.7(4) . . . . ?
P1 O1 C11 C12 162.4(5) . . . . ?
P1 O2 C13 C14 -130.6(5) . . . . ?
P2 Co1 P1 O1 -178.13(16) . . . . ?
P2 Co1 P1 O2 -64.42(16) . . . . ?
P2 Co1 P1 O7 61.19(17) . . . . ?
P2 Co1 P3 O5 87.50(19) . . . . ?
P2 Co1 P3 O6 -161.69(19) . . . . ?
P2 Co1 P3 O9 -33.23(17) . . . . ?
P2 Co1 C1 C2 -42.2(4) . . . . ?
P2 Co1 C1 C5 -162.8(4) . . . . ?
P2 Co1 C2 C1 147.7(4) . . . . ?
P2 Co1 C2 C3 -93.5(4) . . . . ?
P2 Co1 C3 C2 91.5(4) . . . . ?
P2 Co1 C3 C4 -151.4(4) . . . . ?
P2 Co1 C4 C3 38.7(5) . . . . ?
P2 Co1 C4 C5 157.5(4) . . . . ?
P2 Co1 C5 C1 48.9(10) . . . . ?
P2 Co1 C5 C4 -68.5(10) . . . . ?
P2 O3 C15 C16 -175.5(4) . . . . ?
P2 O4 C17 C18 139.5(6) . . . . ?
P3 Co1 P1 O1 90.97(16) . . . . ?
P3 Co1 P1 O2 -155.32(16) . . . . ?
P3 Co1 P1 O7 -29.70(17) . . . . ?
P3 Co1 P2 O3 176.98(15) . . . . ?
P3 Co1 P2 O4 -72.58(17) . . . . ?
P3 Co1 P2 O8 54.22(15) . . . . ?
P3 Co1 C1 C2 137.9(3) . . . . ?
P3 Co1 C1 C5 17.3(6) . . . . ?
P3 Co1 C2 C1 -107.0(5) . . . . ?
P3 Co1 C2 C3 11.9(7) . . . . ?
P3 Co1 C3 C2 -174.3(3) . . . . ?
P3 Co1 C3 C4 -57.2(5) . . . . ?
P3 Co1 C4 C3 129.9(4) . . . . ?
P3 Co1 C4 C5 -111.2(5) . . . . ?
P3 Co1 C5 C1 -169.0(4) . . . . ?
P3 Co1 C5 C4 73.5(5) . . . . ?
P3 O5 C19 C20 -172.5(5) . . . . ?
P3 O6 C21 C22 91.4(10) . . . . ?
P3 O6 C21A C22A -114.2(12) . . . . ?
O1 P1 O2 C13 -89.0(4) . . . . ?
O1 P1 O7 Ru1 -149.9(2) . . . . ?
O2 P1 O1 C11 60.0(4) . . . . ?
O2 P1 O7 Ru1 97.2(3) . . . . ?
O3 P2 O4 C17 -139.4(5) . . . . ?
O3 P2 O8 Ru1 -142.2(2) . . . . ?
O4 P2 O3 C15 66.4(4) . . . . ?
O4 P2 O8 Ru1 108.7(3) . . . . ?
O5 P3 O6 C21 -139.3(7) . . . . ?
O5 P3 O6 C21A -105.7(7) . . . . ?
O5 P3 O9 Ru1 -146.9(3) . . . . ?
O6 P3 O5 C19 61.5(6) . . . . ?
O6 P3 O9 Ru1 103.4(3) . . . . ?
O7 Ru1 O8 P2 55.7(3) . . . . ?
O7 Ru1 O9 P3 -28.0(3) . . . . ?
O7 Ru1 N1 Se1 -129(10) . . . . ?
O7 P1 O1 C11 -55.3(4) . . . . ?
O7 P1 O2 C13 24.2(5) . . . . ?
O8 Ru1 O7 P1 -26.7(3) . . . . ?
O8 Ru1 O9 P3 59.5(3) . . . . ?
O8 Ru1 N1 Se1 -112(13) . . . . ?
O8 P2 O3 C15 -47.5(4) . . . . ?
O8 P2 O4 C17 -25.2(6) . . . . ?
O9 Ru1 O7 P1 59.3(3) . . . . ?
O9 Ru1 O8 P2 -33.2(3) . . . . ?
O9 Ru1 N1 Se1 -40(10) . . . . ?
O9 P3 O5 C19 -52.7(6) . . . . ?
O9 P3 O6 C21 -27.1(8) . . . . ?
O9 P3 O6 C21A 6.5(7) . . . . ?
N1 Ru1 O7 P1 153.1(3) . . . . ?
N1 Ru1 O8 P2 39(13) . . . . ?
N1 Ru1 O9 P3 -119.8(3) . . . . ?
C1 Co1 P1 O1 -50.5(3) . . . . ?
C1 Co1 P1 O2 63.2(3) . . . . ?
C1 Co1 P1 O7 -171.2(3) . . . . ?
C1 Co1 P2 O3 -3.0(3) . . . . ?
C1 Co1 P2 O4 107.5(3) . . . . ?
C1 Co1 P2 O8 -125.7(3) . . . . ?
C1 Co1 P3 O5 -92.6(3) . . . . ?
C1 Co1 P3 O6 18.3(4) . . . . ?
C1 Co1 P3 O9 146.7(3) . . . . ?
C1 Co1 C2 C3 118.9(6) . . . . ?
C1 Co1 C3 C2 -36.7(4) . . . . ?
C1 Co1 C3 C4 80.4(5) . . . . ?
C1 Co1 C4 C3 -81.2(5) . . . . ?
C1 Co1 C4 C5 37.6(4) . . . . ?
C1 Co1 C5 C4 -117.5(7) . . . . ?
C1 C2 C3 Co1 59.5(4) . . . . ?
C1 C2 C3 C4 -2.2(6) . . . . ?
C2 Co1 P1 O1 -81.5(2) . . . . ?
C2 Co1 P1 O2 32.2(3) . . . . ?
C2 Co1 P1 O7 157.8(2) . . . . ?
C2 Co1 P2 O3 -27.9(2) . . . . ?
C2 Co1 P2 O4 82.5(2) . . . . ?
C2 Co1 P2 O8 -150.7(2) . . . . ?
C2 Co1 P3 O5 -19.1(5) . . . . ?
C2 Co1 P3 O6 91.7(5) . . . . ?
C2 Co1 P3 O9 -139.8(4) . . . . ?
C2 Co1 C1 C5 -120.6(6) . . . . ?
C2 Co1 C3 C4 117.1(6) . . . . ?
C2 Co1 C4 C3 -38.9(4) . . . . ?
C2 Co1 C4 C5 80.0(5) . . . . ?
C2 Co1 C5 C1 36.1(4) . . . . ?
C2 Co1 C5 C4 -81.4(5) . . . . ?
C2 C1 C5 Co1 -60.7(4) . . . . ?
C2 C1 C5 C4 0.3(7) . . . . ?
C2 C3 C4 Co1 61.6(4) . . . . ?
C2 C3 C4 C5 2.4(6) . . . . ?
C3 Co1 P1 O1 -73.5(5) . . . . ?
C3 Co1 P1 O2 40.3(5) . . . . ?
C3 Co1 P1 O7 165.9(5) . . . . ?
C3 Co1 P2 O3 -68.5(3) . . . . ?
C3 Co1 P2 O4 42.0(3) . . . . ?
C3 Co1 P2 O8 168.8(3) . . . . ?
C3 Co1 P3 O5 -10.7(3) . . . . ?
C3 Co1 P3 O6 100.1(3) . . . . ?
C3 Co1 P3 O9 -131.4(3) . . . . ?
C3 Co1 C1 C2 38.2(4) . . . . ?
C3 Co1 C1 C5 -82.4(5) . . . . ?
C3 Co1 C2 C1 -118.9(6) . . . . ?
C3 Co1 C4 C5 118.9(6) . . . . ?
C3 Co1 C5 C1 80.1(5) . . . . ?
C3 Co1 C5 C4 -37.4(4) . . . . ?
C3 C4 C5 Co1 59.3(4) . . . . ?
C3 C4 C5 C1 -1.7(7) . . . . ?
C4 Co1 P1 O1 -0.7(4) . . . . ?
C4 Co1 P1 O2 113.0(4) . . . . ?
C4 Co1 P1 O7 -121.4(4) . . . . ?
C4 Co1 P2 O3 -92.2(3) . . . . ?
C4 Co1 P2 O4 18.3(3) . . . . ?
C4 Co1 P2 O8 145.1(3) . . . . ?
C4 Co1 P3 O5 -43.2(4) . . . . ?
C4 Co1 P3 O6 67.7(4) . . . . ?
C4 Co1 P3 O9 -163.9(4) . . . . ?
C4 Co1 C1 C2 81.7(5) . . . . ?
C4 Co1 C1 C5 -38.9(5) . . . . ?
C4 Co1 C2 C1 -80.5(5) . . . . ?
C4 Co1 C2 C3 38.3(5) . . . . ?
C4 Co1 C3 C2 -117.1(6) . . . . ?
C4 Co1 C5 C1 117.5(7) . . . . ?
C5 Co1 P1 O1 -13.1(3) . . . . ?
C5 Co1 P1 O2 100.6(3) . . . . ?
C5 Co1 P1 O7 -133.8(3) . . . . ?
C5 Co1 P2 O3 -39.7(8) . . . . ?
C5 Co1 P2 O4 70.7(8) . . . . ?
C5 Co1 P2 O8 -162.5(8) . . . . ?
C5 Co1 P3 O5 -81.5(3) . . . . ?
C5 Co1 P3 O6 29.4(3) . . . . ?
C5 Co1 P3 O9 157.8(3) . . . . ?
C5 Co1 C1 C2 120.6(6) . . . . ?
C5 Co1 C2 C1 -36.3(4) . . . . ?
C5 Co1 C2 C3 82.5(5) . . . . ?
C5 Co1 C3 C2 -79.2(4) . . . . ?
C5 Co1 C3 C4 37.9(4) . . . . ?
C5 Co1 C4 C3 -118.9(6) . . . . ?
C5 C1 C2 Co1 60.2(4) . . . . ?
C5 C1 C2 C3 1.1(6) . . . . ?
C21 O6 C21A C22A 3.1(13) . . . . ?
C21A O6 C21 C22 9.0(14) . . . . ?

_olex2_date_sample_data_collection 1406862399.0
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_wai135cult
_database_code_depnum_ccdc_archive 'CCDC 1401897'
_audit_update_record             
;
2015-09-02 deposited with the CCDC.
2015-09-04 downloaded from the CCDC.
;
_audit_creation_date             2015-08-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'(C64 H144 N5 P8 Ru2 S8), 0.25(C6 H12), 0.25(C4 H8 O)'
_chemical_formula_sum            'C66.50 H149.50 N5 O0.25 P8 Ru2 S8'
_chemical_formula_weight         1729.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru2 N S8 P8 N4 Bu16 OC4H8'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.7799(4)
_cell_length_b                   15.6193(3)
_cell_length_c                   27.8342(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.8792(18)
_cell_angle_gamma                90.00
_cell_volume                     9654.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11131
_cell_measurement_temperature    99.97(11)
_cell_measurement_theta_max      75.3240
_cell_measurement_theta_min      4.4300
_exptl_absorpt_coefficient_mu    5.669
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3686
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
Squeeze applied to the disorder solvent molecules as following:-
Total solvent accessible volume / cell = 1966.7 Ang^3 [20.4%]
Total electron count / cell = 77.3
;
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            22023
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         5.05
_diffrn_ambient_temperature      99.97(11)
_diffrn_detector_area_resol_mean 10.3587
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   33.00   86.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
  2 omega  -34.00   14.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203   37.0000  120.0000 48

#__ type_ start__ end____ width___ exp.time_
  3 omega  -36.00   34.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203   37.0000  -60.0000 70

#__ type_ start__ end____ width___ exp.time_
  4 omega -115.00   -3.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203  -19.0000  120.0000 112

#__ type_ start__ end____ width___ exp.time_
  5 omega   33.00   86.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
  6 omega  140.00  174.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  111.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
  7 omega   85.00  176.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   45.0000 -180.0000 91

#__ type_ start__ end____ width___ exp.time_
  8 omega  106.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  111.0000  120.0000 72

#__ type_ start__ end____ width___ exp.time_
  9 omega   33.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000 -120.0000 56

#__ type_ start__ end____ width___ exp.time_
 10 omega -115.00  -11.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203  -57.0000  -30.0000 104

#__ type_ start__ end____ width___ exp.time_
 11 omega    1.00   83.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8203  -99.0000 -150.0000 82

#__ type_ start__ end____ width___ exp.time_
 12 omega   80.00  125.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   61.0000   30.0000 45
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0438651000
_diffrn_orient_matrix_UB_12      -0.0436233000
_diffrn_orient_matrix_UB_13      0.0272442000
_diffrn_orient_matrix_UB_21      -0.0531740000
_diffrn_orient_matrix_UB_22      0.0472541000
_diffrn_orient_matrix_UB_23      -0.0334428000
_diffrn_orient_matrix_UB_31      -0.0080188000
_diffrn_orient_matrix_UB_32      -0.0747609000
_diffrn_orient_matrix_UB_33      -0.0369067000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7670
_reflns_number_total             8584
_reflns_odcompleteness_completeness 99.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         8584
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0258
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0460P)²+0.2214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0721
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ru1 Ru 0.524569(5) 0.709240(8) 0.194426(5) 0.01326(5) Uani 1 d . . 1 . . .
S1 S 0.632258(19) 0.71689(3) 0.214887(18) 0.01952(11) Uani 1 d . . 1 . . .
S2 S 0.51353(2) 0.55418(3) 0.188427(17) 0.02013(10) Uani 1 d . . 1 . . .
S3 S 0.438983(19) 0.70182(3) 0.125572(17) 0.01611(10) Uani 1 d . . 1 . . .
S4 S 0.53762(2) 0.86390(3) 0.196896(16) 0.01662(10) Uani 1 d . . 1 . . .
P1 P 0.67908(2) 0.60517(3) 0.215640(19) 0.02274(12) Uani 1 d . . 1 . . .
P2 P 0.57979(2) 0.49499(3) 0.162667(19) 0.02347(12) Uani 1 d . . 1 . . .
P3 P 0.407770(19) 0.81357(3) 0.090726(17) 0.01380(10) Uani 1 d . . 1 . . .
P4 P 0.514645(19) 0.92120(3) 0.129752(17) 0.01645(10) Uani 1 d . . 1 . . .
N1 N 0.5000 0.71042(13) 0.2500 0.0160(5) Uani 1 d . . 2 S T P
N2 N 0.64760(7) 0.52692(11) 0.18264(6) 0.0266(4) Uani 1 d . . 1 . . .
N3 N 0.45329(7) 0.89212(10) 0.09313(6) 0.0174(3) Uani 1 d . . 1 . . .
C1 C 0.70286(9) 0.56919(14) 0.28112(8) 0.0290(5) Uani 1 d . . 1 . . .
C2 C 0.74817(10) 0.63071(15) 0.31275(8) 0.0336(5) Uani 1 d . . 1 . . .
H2A H 0.7326 0.6893 0.3082 0.050 Uiso 1 calc . . 1 GR . .
H2B H 0.7867 0.6274 0.3027 0.050 Uiso 1 calc . . 1 GR . .
H2C H 0.7541 0.6146 0.3475 0.050 Uiso 1 calc . . 1 GR . .
C3 C 0.73012(11) 0.47835(15) 0.28419(9) 0.0378(6) Uani 1 d . . 1 . . .
H3A H 0.7717 0.4816 0.2801 0.057 Uiso 1 calc . . 1 GR . .
H3B H 0.7062 0.4426 0.2581 0.057 Uiso 1 calc . . 1 GR . .
H3C H 0.7298 0.4532 0.3164 0.057 Uiso 1 calc . . 1 GR . .
C4 C 0.64527(9) 0.56906(14) 0.30133(8) 0.0293(5) Uani 1 d . . 1 . . .
H4A H 0.6129 0.5400 0.2779 0.044 Uiso 1 calc . . 1 GR . .
H4B H 0.6333 0.6282 0.3060 0.044 Uiso 1 calc . . 1 GR . .
H4C H 0.6530 0.5389 0.3330 0.044 Uiso 1 calc . . 1 GR . .
C5 C 0.74644(9) 0.63692(16) 0.19090(8) 0.0321(5) Uani 1 d . . 1 . . .
C6 C 0.79547(10) 0.56812(18) 0.20320(9) 0.0434(7) Uani 1 d . . 1 . . .
H6A H 0.7773 0.5115 0.1954 0.065 Uiso 1 calc . . 1 GR . .
H6B H 0.8147 0.5709 0.2384 0.065 Uiso 1 calc . . 1 GR . .
H6C H 0.8257 0.5780 0.1837 0.065 Uiso 1 calc . . 1 GR . .
C7 C 0.72596(10) 0.64376(17) 0.13480(9) 0.0367(6) Uani 1 d . . 1 . . .
H7A H 0.6944 0.6873 0.1264 0.055 Uiso 1 calc . . 1 GR . .
H7B H 0.7102 0.5883 0.1212 0.055 Uiso 1 calc . . 1 GR . .
H7C H 0.7603 0.6600 0.1209 0.055 Uiso 1 calc . . 1 GR . .
C8 C 0.77216(10) 0.72485(17) 0.20999(10) 0.0401(6) Uani 1 d . . 1 . . .
H8A H 0.7835 0.7239 0.2461 0.060 Uiso 1 calc . . 1 GR . .
H8B H 0.7416 0.7691 0.1991 0.060 Uiso 1 calc . . 1 GR . .
H8C H 0.8078 0.7374 0.1969 0.060 Uiso 1 calc . . 1 GR . .
C9 C 0.57616(10) 0.37976(14) 0.18176(9) 0.0364(6) Uani 1 d . . 1 . . .
C10 C 0.58060(11) 0.37681(15) 0.23757(10) 0.0407(6) Uani 1 d . . 1 . . .
H10A H 0.5486 0.4121 0.2457 0.061 Uiso 1 calc . . 1 GR . .
H10B H 0.6199 0.3989 0.2549 0.061 Uiso 1 calc . . 1 GR . .
H10C H 0.5761 0.3175 0.2478 0.061 Uiso 1 calc . . 1 GR . .
C11 C 0.62970(12) 0.32886(16) 0.17062(10) 0.0488(7) Uani 1 d . . 1 . . .
H11A H 0.6673 0.3597 0.1840 0.073 Uiso 1 calc . . 1 GR . .
H11B H 0.6245 0.3224 0.1349 0.073 Uiso 1 calc . . 1 GR . .
H11C H 0.6314 0.2722 0.1859 0.073 Uiso 1 calc . . 1 GR . .
C12 C 0.51649(13) 0.33711(16) 0.15625(12) 0.0552(8) Uani 1 d . . 1 . . .
H12A H 0.5162 0.3275 0.1214 0.083 Uiso 1 calc . . 1 GR . .
H12B H 0.4828 0.3745 0.1589 0.083 Uiso 1 calc . . 1 GR . .
H12C H 0.5124 0.2821 0.1722 0.083 Uiso 1 calc . . 1 GR . .
C13 C 0.56096(9) 0.50515(15) 0.09383(8) 0.0303(5) Uani 1 d . . 1 . . .
C14 C 0.60501(12) 0.45346(17) 0.07046(9) 0.0440(6) Uani 1 d . . 1 . . .
H14A H 0.5960 0.3923 0.0718 0.066 Uiso 1 calc . . 1 GR . .
H14B H 0.6464 0.4643 0.0887 0.066 Uiso 1 calc . . 1 GR . .
H14C H 0.6007 0.4710 0.0360 0.066 Uiso 1 calc . . 1 GR . .
C15 C 0.49548(11) 0.48075(19) 0.07041(9) 0.0444(6) Uani 1 d . . 1 . . .
H15A H 0.4689 0.5028 0.0908 0.067 Uiso 1 calc . . 1 GR . .
H15B H 0.4919 0.4183 0.0682 0.067 Uiso 1 calc . . 1 GR . .
H15C H 0.4839 0.5056 0.0373 0.067 Uiso 1 calc . . 1 GR . .
C16 C 0.56798(9) 0.59992(15) 0.08304(8) 0.0298(5) Uani 1 d . . 1 . . .
H16A H 0.6082 0.6193 0.0999 0.045 Uiso 1 calc . . 1 GR . .
H16B H 0.5375 0.6331 0.0948 0.045 Uiso 1 calc . . 1 GR . .
H16C H 0.5628 0.6082 0.0474 0.045 Uiso 1 calc . . 1 GR . .
C17 C 0.34160(8) 0.84890(12) 0.11534(7) 0.0180(4) Uani 1 d . . 1 . . .
C18 C 0.36409(9) 0.85072(13) 0.17202(7) 0.0222(4) Uani 1 d . . 1 . . .
H18A H 0.4007 0.8855 0.1808 0.033 Uiso 1 calc . . 1 GR . .
H18B H 0.3729 0.7922 0.1843 0.033 Uiso 1 calc . . 1 GR . .
H18C H 0.3329 0.8756 0.1870 0.033 Uiso 1 calc . . 1 GR . .
C19 C 0.28880(8) 0.78590(13) 0.10282(8) 0.0243(4) Uani 1 d . . 1 . . .
H19A H 0.3035 0.7276 0.1111 0.037 Uiso 1 calc . . 1 GR . .
H19B H 0.2703 0.7892 0.0675 0.037 Uiso 1 calc . . 1 GR . .
H19C H 0.2588 0.8006 0.1218 0.037 Uiso 1 calc . . 1 GR . .
C20 C 0.31974(9) 0.93809(13) 0.09626(7) 0.0243(4) Uani 1 d . . 1 . . .
H20A H 0.2989 0.9342 0.0615 0.036 Uiso 1 calc . . 1 GR . .
H20B H 0.3543 0.9766 0.0995 0.036 Uiso 1 calc . . 1 GR . .
H20C H 0.2920 0.9605 0.1155 0.036 Uiso 1 calc . . 1 GR . .
C21 C 0.38278(8) 0.78242(12) 0.02385(7) 0.0190(4) Uani 1 d . . 1 . . .
C22 C 0.34870(9) 0.69694(13) 0.01653(8) 0.0231(4) Uani 1 d . . 1 . . .
H22A H 0.3124 0.7014 0.0297 0.035 Uiso 1 calc . . 1 GR . .
H22B H 0.3746 0.6515 0.0339 0.035 Uiso 1 calc . . 1 GR . .
H22C H 0.3373 0.6834 -0.0187 0.035 Uiso 1 calc . . 1 GR . .
C23 C 0.43941(9) 0.77116(14) 0.00303(8) 0.0248(4) Uani 1 d . . 1 . . .
H23A H 0.4641 0.7246 0.0205 0.037 Uiso 1 calc . . 1 GR . .
H23B H 0.4628 0.8244 0.0074 0.037 Uiso 1 calc . . 1 GR . .
H23C H 0.4275 0.7574 -0.0322 0.037 Uiso 1 calc . . 1 GR . .
C24 C 0.34386(9) 0.85317(13) -0.00594(7) 0.0247(4) Uani 1 d . . 1 . . .
H24A H 0.3637 0.9087 0.0020 0.037 Uiso 1 calc . . 1 GR . .
H24B H 0.3043 0.8542 0.0024 0.037 Uiso 1 calc . . 1 GR . .
H24C H 0.3388 0.8417 -0.0412 0.037 Uiso 1 calc . . 1 GR . .
C25 C 0.50612(9) 1.03734(13) 0.14456(8) 0.0260(4) Uani 1 d . . 1 . . .
C26 C 0.45981(10) 1.04338(14) 0.17694(8) 0.0320(5) Uani 1 d . . 1 . . .
H26A H 0.4740 1.0101 0.2072 0.048 Uiso 1 calc . . 1 GR . .
H26B H 0.4211 1.0205 0.1589 0.048 Uiso 1 calc . . 1 GR . .
H26C H 0.4548 1.1034 0.1855 0.048 Uiso 1 calc . . 1 GR . .
C27 C 0.48123(13) 1.08844(16) 0.09711(10) 0.0451(6) Uani 1 d . . 1 . . .
H27A H 0.4462 1.0586 0.0773 0.068 Uiso 1 calc . . 1 GR . .
H27B H 0.5124 1.0936 0.0781 0.068 Uiso 1 calc . . 1 GR . .
H27C H 0.4692 1.1457 0.1057 0.068 Uiso 1 calc . . 1 GR . .
C28 C 0.56497(12) 1.07696(17) 0.17324(13) 0.0581(9) Uani 1 d . . 1 . . .
H28A H 0.5923 1.0858 0.1510 0.087 Uiso 1 calc . . 1 GR . .
H28B H 0.5839 1.0384 0.2000 0.087 Uiso 1 calc . . 1 GR . .
H28C H 0.5565 1.1321 0.1871 0.087 Uiso 1 calc . . 1 GR . .
C29 C 0.57749(8) 0.90541(14) 0.09695(7) 0.0238(4) Uani 1 d . . 1 . . .
C30 C 0.63939(9) 0.93065(18) 0.12821(9) 0.0402(6) Uani 1 d . . 1 . . .
H30A H 0.6436 0.9086 0.1618 0.060 Uiso 1 calc . . 1 GR . .
H30B H 0.6430 0.9932 0.1292 0.060 Uiso 1 calc . . 1 GR . .
H30C H 0.6710 0.9063 0.1136 0.060 Uiso 1 calc . . 1 GR . .
C31 C 0.58026(9) 0.80921(14) 0.08770(8) 0.0255(4) Uani 1 d . . 1 . . .
H31A H 0.5401 0.7884 0.0715 0.038 Uiso 1 calc . . 1 GR . .
H31B H 0.5940 0.7794 0.1192 0.038 Uiso 1 calc . . 1 GR . .
H31C H 0.6084 0.7981 0.0665 0.038 Uiso 1 calc . . 1 GR . .
C32 C 0.56491(11) 0.95281(16) 0.04715(8) 0.0353(5) Uani 1 d . . 1 . . .
H32A H 0.5717 1.0143 0.0529 0.053 Uiso 1 calc . . 1 GR . .
H32B H 0.5230 0.9431 0.0298 0.053 Uiso 1 calc . . 1 GR . .
H32C H 0.5920 0.9312 0.0271 0.053 Uiso 1 calc . . 1 GR . .


_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 S1 2.3945(4) . ?
Ru1 S2 2.4369(5) . ?
Ru1 S3 2.4128(4) . ?
Ru1 S4 2.4331(5) . ?
Ru1 N1 1.75850(14) . ?
S1 P1 2.0428(7) . ?
S2 P2 2.0321(7) . ?
S3 P3 2.0459(6) . ?
S4 P4 2.0326(6) . ?
P1 N2 1.5995(17) . ?
P1 C1 1.868(2) . ?
P1 C5 1.883(2) . ?
P2 N2 1.6002(17) . ?
P2 C9 1.884(2) . ?
P2 C13 1.875(2) . ?
P3 N3 1.5982(16) . ?
P3 C17 1.8725(18) . ?
P3 C21 1.885(2) . ?
P4 N3 1.6011(15) . ?
P4 C25 1.880(2) . ?
P4 C29 1.878(2) . ?
N1 Ru1 1.75850(14) 2_655 ?
C1 C2 1.536(3) . ?
C1 C3 1.544(3) . ?
C1 C4 1.538(3) . ?
C5 C6 1.533(3) . ?
C5 C7 1.531(3) . ?
C5 C8 1.541(3) . ?
C9 C10 1.535(4) . ?
C9 C11 1.544(3) . ?
C9 C12 1.538(3) . ?
C13 C14 1.540(3) . ?
C13 C15 1.537(3) . ?
C13 C16 1.526(3) . ?
C17 C18 1.547(3) . ?
C17 C19 1.533(3) . ?
C17 C20 1.534(3) . ?
C21 C22 1.535(3) . ?
C21 C23 1.538(3) . ?
C21 C24 1.539(3) . ?
C25 C26 1.536(3) . ?
C25 C27 1.539(3) . ?
C25 C28 1.530(3) . ?
C29 C30 1.534(3) . ?
C29 C31 1.528(3) . ?
C29 C32 1.541(3) . ?

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
S1 Ru1 S2 98.656(16) . . ?
S1 Ru1 S3 142.647(17) . . ?
S1 Ru1 S4 80.299(16) . . ?
S3 Ru1 S2 81.085(15) . . ?
S3 Ru1 S4 98.173(15) . . ?
S4 Ru1 S2 177.239(16) . . ?
N1 Ru1 S1 107.477(14) . . ?
N1 Ru1 S2 91.28(7) . . ?
N1 Ru1 S3 109.873(13) . . ?
N1 Ru1 S4 91.47(7) . . ?
P1 S1 Ru1 117.69(2) . . ?
P2 S2 Ru1 113.76(3) . . ?
P3 S3 Ru1 118.00(2) . . ?
P4 S4 Ru1 113.98(2) . . ?
N2 P1 S1 118.72(6) . . ?
N2 P1 C1 109.01(10) . . ?
N2 P1 C5 106.79(10) . . ?
C1 P1 S1 107.71(7) . . ?
C1 P1 C5 110.69(10) . . ?
C5 P1 S1 103.74(8) . . ?
N2 P2 S2 118.10(7) . . ?
N2 P2 C9 107.43(10) . . ?
N2 P2 C13 108.18(10) . . ?
C9 P2 S2 104.61(8) . . ?
C13 P2 S2 107.67(7) . . ?
C13 P2 C9 110.78(11) . . ?
N3 P3 S3 118.78(6) . . ?
N3 P3 C17 109.04(9) . . ?
N3 P3 C21 106.84(8) . . ?
C17 P3 S3 107.52(6) . . ?
C17 P3 C21 110.30(8) . . ?
C21 P3 S3 104.15(6) . . ?
N3 P4 S4 118.02(6) . . ?
N3 P4 C25 107.17(9) . . ?
N3 P4 C29 107.76(9) . . ?
C25 P4 S4 103.96(7) . . ?
C29 P4 S4 108.74(7) . . ?
C29 P4 C25 111.14(10) . . ?
Ru1 N1 Ru1 178.80(13) . 2_655 ?
P1 N2 P2 135.42(11) . . ?
P3 N3 P4 135.28(10) . . ?
C2 C1 P1 112.50(17) . . ?
C2 C1 C3 109.44(17) . . ?
C2 C1 C4 108.07(17) . . ?
C3 C1 P1 110.86(15) . . ?
C4 C1 P1 105.76(13) . . ?
C4 C1 C3 110.1(2) . . ?
C6 C5 P1 110.27(18) . . ?
C6 C5 C8 110.22(19) . . ?
C7 C5 P1 107.68(14) . . ?
C7 C5 C6 108.54(18) . . ?
C7 C5 C8 107.2(2) . . ?
C8 C5 P1 112.77(15) . . ?
C10 C9 P2 108.49(15) . . ?
C10 C9 C11 108.11(19) . . ?
C10 C9 C12 107.8(2) . . ?
C11 C9 P2 110.42(19) . . ?
C12 C9 P2 111.93(16) . . ?
C12 C9 C11 109.9(2) . . ?
C14 C13 P2 111.42(16) . . ?
C15 C13 P2 113.07(17) . . ?
C15 C13 C14 110.67(19) . . ?
C16 C13 P2 105.84(14) . . ?
C16 C13 C14 108.6(2) . . ?
C16 C13 C15 106.95(19) . . ?
C18 C17 P3 105.54(12) . . ?
C19 C17 P3 112.49(13) . . ?
C19 C17 C18 107.97(16) . . ?
C19 C17 C20 109.06(15) . . ?
C20 C17 P3 111.51(13) . . ?
C20 C17 C18 110.16(16) . . ?
C22 C21 P3 112.82(14) . . ?
C22 C21 C23 107.02(16) . . ?
C22 C21 C24 109.85(16) . . ?
C23 C21 P3 107.92(13) . . ?
C23 C21 C24 108.07(16) . . ?
C24 C21 P3 110.96(13) . . ?
C26 C25 P4 107.82(14) . . ?
C26 C25 C27 107.57(18) . . ?
C27 C25 P4 110.40(16) . . ?
C28 C25 P4 112.55(16) . . ?
C28 C25 C26 107.8(2) . . ?
C28 C25 C27 110.5(2) . . ?
C30 C29 P4 113.23(15) . . ?
C30 C29 C32 110.48(18) . . ?
C31 C29 P4 106.01(13) . . ?
C31 C29 C30 106.31(18) . . ?
C31 C29 C32 109.09(18) . . ?
C32 C29 P4 111.42(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
Ru1 S1 P1 N2 25.21(9) . . . . ?
Ru1 S1 P1 C1 -99.18(8) . . . . ?
Ru1 S1 P1 C5 143.45(7) . . . . ?
Ru1 S2 P2 N2 41.98(9) . . . . ?
Ru1 S2 P2 C9 161.33(8) . . . . ?
Ru1 S2 P2 C13 -80.78(8) . . . . ?
Ru1 S3 P3 N3 25.58(8) . . . . ?
Ru1 S3 P3 C17 -98.73(7) . . . . ?
Ru1 S3 P3 C21 144.23(6) . . . . ?
Ru1 S4 P4 N3 44.59(7) . . . . ?
Ru1 S4 P4 C25 163.07(7) . . . . ?
Ru1 S4 P4 C29 -78.46(7) . . . . ?
S1 Ru1 S2 P2 -33.31(3) . . . . ?
S1 Ru1 S3 P3 -82.10(4) . . . . ?
S1 Ru1 S4 P4 109.82(3) . . . . ?
S1 Ru1 N1 Ru1 -93.19(4) . . . 2_655 ?
S1 P1 N2 P2 -28.5(2) . . . . ?
S1 P1 C1 C2 -65.69(15) . . . . ?
S1 P1 C1 C3 171.40(14) . . . . ?
S1 P1 C1 C4 52.06(15) . . . . ?
S1 P1 C5 C6 163.07(14) . . . . ?
S1 P1 C5 C7 -78.67(16) . . . . ?
S1 P1 C5 C8 39.39(18) . . . . ?
S2 Ru1 S1 P1 4.62(3) . . . . ?
S2 Ru1 S3 P3 -174.71(3) . . . . ?
S2 Ru1 S4 P4 41.8(3) . . . . ?
S2 Ru1 N1 Ru1 6.30(3) . . . 2_655 ?
S2 P2 N2 P1 -8.5(2) . . . . ?
S2 P2 C9 C10 -54.19(17) . . . . ?
S2 P2 C9 C11 -172.51(15) . . . . ?
S2 P2 C9 C12 64.7(2) . . . . ?
S2 P2 C13 C14 -173.66(15) . . . . ?
S2 P2 C13 C15 -48.26(19) . . . . ?
S2 P2 C13 C16 68.49(14) . . . . ?
S3 Ru1 S1 P1 -82.01(4) . . . . ?
S3 Ru1 S2 P2 108.88(3) . . . . ?
S3 Ru1 S4 P4 -32.38(3) . . . . ?
S3 Ru1 N1 Ru1 87.29(4) . . . 2_655 ?
S3 P3 N3 P4 -23.93(17) . . . . ?
S3 P3 C17 C18 53.25(13) . . . . ?
S3 P3 C17 C19 -64.24(14) . . . . ?
S3 P3 C17 C20 172.87(12) . . . . ?
S3 P3 C21 C22 42.21(14) . . . . ?
S3 P3 C21 C23 -75.81(13) . . . . ?
S3 P3 C21 C24 165.97(12) . . . . ?
S4 Ru1 S1 P1 -172.80(3) . . . . ?
S4 Ru1 S2 P2 34.2(3) . . . . ?
S4 Ru1 S3 P3 2.60(3) . . . . ?
S4 Ru1 N1 Ru1 -173.48(3) . . . 2_655 ?
S4 P4 N3 P3 -14.39(17) . . . . ?
S4 P4 C25 C26 -56.00(14) . . . . ?
S4 P4 C25 C27 -173.25(15) . . . . ?
S4 P4 C25 C28 62.8(2) . . . . ?
S4 P4 C29 C30 -50.74(18) . . . . ?
S4 P4 C29 C31 65.44(13) . . . . ?
S4 P4 C29 C32 -176.00(13) . . . . ?
N1 Ru1 S1 P1 98.73(7) . . . . ?
N1 Ru1 S2 P2 -141.21(3) . . . . ?
N1 Ru1 S3 P3 97.15(7) . . . . ?
N1 Ru1 S4 P4 -142.70(2) . . . . ?
N2 P1 C1 C2 164.25(14) . . . . ?
N2 P1 C1 C3 41.35(18) . . . . ?
N2 P1 C1 C4 -77.99(15) . . . . ?
N2 P1 C5 C6 -70.73(17) . . . . ?
N2 P1 C5 C7 47.53(18) . . . . ?
N2 P1 C5 C8 165.58(16) . . . . ?
N2 P2 C9 C10 72.10(18) . . . . ?
N2 P2 C9 C11 -46.21(19) . . . . ?
N2 P2 C9 C12 -169.0(2) . . . . ?
N2 P2 C13 C14 57.67(19) . . . . ?
N2 P2 C13 C15 -176.94(17) . . . . ?
N2 P2 C13 C16 -60.18(16) . . . . ?
N3 P3 C17 C18 -76.76(14) . . . . ?
N3 P3 C17 C19 165.74(13) . . . . ?
N3 P3 C17 C20 42.85(15) . . . . ?
N3 P3 C21 C22 168.73(13) . . . . ?
N3 P3 C21 C23 50.71(15) . . . . ?
N3 P3 C21 C24 -67.51(15) . . . . ?
N3 P4 C25 C26 69.69(16) . . . . ?
N3 P4 C25 C27 -47.55(18) . . . . ?
N3 P4 C25 C28 -171.55(19) . . . . ?
N3 P4 C29 C30 -179.76(16) . . . . ?
N3 P4 C29 C31 -63.57(15) . . . . ?
N3 P4 C29 C32 54.98(17) . . . . ?
C1 P1 N2 P2 95.25(18) . . . . ?
C1 P1 C5 C6 47.80(18) . . . . ?
C1 P1 C5 C7 166.06(15) . . . . ?
C1 P1 C5 C8 -75.89(19) . . . . ?
C5 P1 N2 P2 -145.13(17) . . . . ?
C5 P1 C1 C2 47.08(17) . . . . ?
C5 P1 C1 C3 -75.83(18) . . . . ?
C5 P1 C1 C4 164.84(14) . . . . ?
C9 P2 N2 P1 -126.37(18) . . . . ?
C9 P2 C13 C14 -59.8(2) . . . . ?
C9 P2 C13 C15 65.6(2) . . . . ?
C9 P2 C13 C16 -177.68(14) . . . . ?
C13 P2 N2 P1 114.00(18) . . . . ?
C13 P2 C9 C10 -169.94(15) . . . . ?
C13 P2 C9 C11 71.75(18) . . . . ?
C13 P2 C9 C12 -51.1(2) . . . . ?
C17 P3 N3 P4 99.63(15) . . . . ?
C17 P3 C21 C22 -72.89(15) . . . . ?
C17 P3 C21 C23 169.09(13) . . . . ?
C17 P3 C21 C24 50.87(15) . . . . ?
C21 P3 N3 P4 -141.17(14) . . . . ?
C21 P3 C17 C18 166.21(12) . . . . ?
C21 P3 C17 C19 48.71(16) . . . . ?
C21 P3 C17 C20 -74.18(15) . . . . ?
C25 P4 N3 P3 -131.16(15) . . . . ?
C25 P4 C29 C30 63.11(19) . . . . ?
C25 P4 C29 C31 179.29(13) . . . . ?
C25 P4 C29 C32 -62.16(17) . . . . ?
C29 P4 N3 P3 109.16(15) . . . . ?
C29 P4 C25 C26 -172.81(14) . . . . ?
C29 P4 C25 C27 69.95(18) . . . . ?
C29 P4 C25 C28 -54.0(2) . . . . ?

_olex2_date_sample_data_collection 1389321155.0
_olex2_submission_special_instructions 'No special instructions were received'
