# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_platon_sqd
_database_code_depnum_ccdc_archive 'CCDC 1847040'
loop_
_audit_author_name
_audit_author_address
'Dipankar Srimani'
;Department of Chemistry, IIT Guwahati, Guwahati, Assam, India
India
;
_audit_update_record             
;
2018-11-29 deposited with the CCDC.	2019-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H35 Cl2 N P Ru S2'
_chemical_formula_sum            'C37 H35 Cl2 N P Ru S2'
_chemical_formula_weight         760.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7186(6)
_cell_length_b                   11.8743(7)
_cell_length_c                   18.0974(11)
_cell_angle_alpha                71.496(4)
_cell_angle_beta                 79.588(4)
_cell_angle_gamma                79.316(4)
_cell_volume                     1929.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    21255
_cell_measurement_theta_min      1.20
_cell_measurement_theta_max      25.00

_exptl_crystal_description       cubic
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             778
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16758
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0887
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.20
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6733
_reflns_number_gt                4378
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.1033P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6733
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1827
_refine_ls_wR_factor_gt          0.1626
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.17321(5) 0.34219(4) 0.32287(3) 0.03407(19) Uani 1 1 d . . .
S1 S 0.07918(18) 0.24014(15) 0.25656(9) 0.0459(4) Uani 1 1 d . . .
P1 P 0.22658(17) 0.48872(15) 0.21110(9) 0.0377(4) Uani 1 1 d . . .
Cl1 Cl 0.40455(17) 0.22927(15) 0.31513(10) 0.0492(4) Uani 1 1 d . . .
Cl2 Cl -0.07335(16) 0.42403(15) 0.34982(10) 0.0491(4) Uani 1 1 d . . .
S2 S 0.21407(18) 0.45920(14) 0.39588(9) 0.0421(4) Uani 1 1 d . . .
N1 N 0.1592(5) 0.1628(4) 0.4467(3) 0.0378(12) Uani 1 1 d . . .
C4 C 0.1593(7) 0.0539(6) 0.4377(4) 0.0436(16) Uani 1 1 d . . .
C5 C 0.0697(7) 0.0397(6) 0.3865(4) 0.0481(17) Uani 1 1 d . . .
C6 C -0.0240(7) 0.1430(7) 0.3401(4) 0.0548(19) Uani 1 1 d . . .
H14 H -0.0759 0.1897 0.3741 0.066 Uiso 1 1 calc R . .
H13 H -0.0918 0.1127 0.3206 0.066 Uiso 1 1 calc R . .
C7 C 0.2092(8) 0.1340(7) 0.2183(4) 0.063(2) Uani 1 1 d . . .
H12 H 0.2834 0.1766 0.1836 0.075 Uiso 1 1 calc R . .
H8 H 0.2516 0.0750 0.2618 0.075 Uiso 1 1 calc R . .
C8 C 0.1497(12) 0.0693(8) 0.1739(5) 0.098(3) Uani 1 1 d . . .
H11 H 0.0928 0.0123 0.2103 0.147 Uiso 1 1 calc R . .
H9 H 0.2259 0.0282 0.1464 0.147 Uiso 1 1 calc R . .
H10 H 0.0927 0.1263 0.1369 0.147 Uiso 1 1 calc R . .
C9 C 0.0686(9) -0.0719(7) 0.3794(5) 0.066(2) Uani 1 1 d . . .
H27 H 0.0091 -0.0797 0.3469 0.079 Uiso 1 1 calc R . .
C10 C 0.1544(10) -0.1754(7) 0.4192(5) 0.074(3) Uani 1 1 d . . .
H26 H 0.1514 -0.2491 0.4122 0.089 Uiso 1 1 calc R . .
C11 C 0.2403(9) -0.1675(7) 0.4672(5) 0.067(2) Uani 1 1 d . . .
H25 H 0.2984 -0.2349 0.4928 0.080 Uiso 1 1 calc R . .
C12 C 0.2407(7) -0.0521(6) 0.4785(4) 0.0466(16) Uani 1 1 d . . .
C13 C 0.3203(7) -0.0450(6) 0.5307(4) 0.0494(17) Uani 1 1 d . . .
H24 H 0.3813 -0.1115 0.5546 0.059 Uiso 1 1 calc R . .
C14 C 0.3106(7) 0.0611(6) 0.5484(4) 0.0451(16) Uani 1 1 d . . .
C15 C 0.2287(6) 0.1622(5) 0.5073(3) 0.0382(14) Uani 1 1 d . . .
C16 C 0.2131(6) 0.2687(6) 0.5314(3) 0.0396(14) Uani 1 1 d . . .
C17 C 0.2792(7) 0.2660(6) 0.5928(4) 0.0483(17) Uani 1 1 d . . .
H17 H 0.2664 0.3347 0.6088 0.058 Uiso 1 1 calc R . .
C18 C 0.3641(8) 0.1656(7) 0.6323(4) 0.059(2) Uani 1 1 d . . .
H15 H 0.4086 0.1669 0.6734 0.071 Uiso 1 1 calc R . .
C19 C 0.3802(8) 0.0666(7) 0.6095(4) 0.0571(19) Uani 1 1 d . . .
H16 H 0.4388 -0.0008 0.6345 0.069 Uiso 1 1 calc R . .
C20 C 0.1265(7) 0.3859(5) 0.4939(3) 0.0410(15) Uani 1 1 d . . .
H22 H 0.1140 0.4384 0.5268 0.049 Uiso 1 1 calc R . .
H23 H 0.0339 0.3713 0.4894 0.049 Uiso 1 1 calc R . .
C21 C 0.3961(8) 0.4451(7) 0.4114(4) 0.0563(19) Uani 1 1 d . . .
H21 H 0.4602 0.3756 0.4144 0.068 Uiso 1 1 calc R . .
C22 C 0.4317(14) 0.5569(10) 0.4189(7) 0.129(5) Uani 1 1 d . . .
H18 H 0.4047 0.6232 0.3750 0.194 Uiso 1 1 calc R . .
H20 H 0.5316 0.5491 0.4198 0.194 Uiso 1 1 calc R . .
H19 H 0.3820 0.5708 0.4668 0.194 Uiso 1 1 calc R . .
C23 C 0.1045(7) 0.6277(6) 0.1814(4) 0.0432(15) Uani 1 1 d . . .
C24 C 0.1070(9) 0.6915(7) 0.1040(4) 0.066(2) Uani 1 1 d . . .
H32 H 0.1625 0.6600 0.0657 0.079 Uiso 1 1 calc R . .
C25 C 0.0231(11) 0.8089(7) 0.0811(5) 0.082(3) Uani 1 1 d . . .
H31 H 0.0222 0.8506 0.0281 0.098 Uiso 1 1 calc R . .
C26 C -0.0528(9) 0.8577(7) 0.1353(5) 0.067(2) Uani 1 1 d . . .
H30 H -0.1033 0.9341 0.1205 0.081 Uiso 1 1 calc R . .
C27 C -0.0549(8) 0.7942(7) 0.2116(5) 0.066(2) Uani 1 1 d . . .
H29 H -0.1102 0.8271 0.2493 0.079 Uiso 1 1 calc R . .
C28 C 0.0239(7) 0.6798(6) 0.2364(4) 0.0497(17) Uani 1 1 d . . .
H28 H 0.0218 0.6393 0.2897 0.060 Uiso 1 1 calc R . .
C29 C 0.2525(7) 0.4387(6) 0.1229(4) 0.0449(16) Uani 1 1 d . . .
C30 C 0.1352(9) 0.4257(6) 0.0949(4) 0.0580(19) Uani 1 1 d . . .
H37 H 0.0462 0.4475 0.1195 0.070 Uiso 1 1 calc R . .
C31 C 0.1447(13) 0.3828(8) 0.0335(5) 0.083(3) Uani 1 1 d . . .
H33 H 0.0638 0.3756 0.0156 0.099 Uiso 1 1 calc R . .
C32 C 0.2790(18) 0.3493(9) -0.0030(5) 0.110(4) Uani 1 1 d . . .
H34 H 0.2865 0.3208 -0.0460 0.132 Uiso 1 1 calc R . .
C33 C 0.4029(15) 0.3577(9) 0.0238(6) 0.108(4) Uani 1 1 d . . .
H35 H 0.4921 0.3317 0.0013 0.130 Uiso 1 1 calc R . .
C34 C 0.3845(9) 0.4079(7) 0.0867(5) 0.065(2) Uani 1 1 d . . .
H36 H 0.4635 0.4203 0.1039 0.078 Uiso 1 1 calc R . .
C35 C 0.3871(7) 0.5561(7) 0.2056(3) 0.0485(17) Uani 1 1 d . . .
C36 C 0.3784(9) 0.6784(7) 0.1957(4) 0.066(2) Uani 1 1 d . . .
H42 H 0.2920 0.7272 0.1899 0.079 Uiso 1 1 calc R . .
C37 C 0.4983(13) 0.7279(10) 0.1946(6) 0.098(3) Uani 1 1 d . . .
H41 H 0.4927 0.8102 0.1854 0.118 Uiso 1 1 calc R . .
C38 C 0.6284(12) 0.6535(13) 0.2072(6) 0.101(4) Uani 1 1 d . . .
H40 H 0.7075 0.6854 0.2093 0.121 Uiso 1 1 calc R . .
C39 C 0.6365(9) 0.5332(10) 0.2163(5) 0.078(3) Uani 1 1 d . . .
H39 H 0.7217 0.4830 0.2240 0.094 Uiso 1 1 calc R . .
C40 C 0.5167(7) 0.4870(8) 0.2138(4) 0.061(2) Uani 1 1 d . . .
H38 H 0.5245 0.4061 0.2179 0.073 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 P1 2.2605(16) . ?
Ru1 S2 2.3224(16) . ?
Ru1 S1 2.3396(16) . ?
Ru1 Cl1 2.4000(16) . ?
Ru1 Cl2 2.4371(16) . ?
S1 C7 1.819(8) . ?
S1 C6 1.843(7) . ?
P1 C23 1.833(7) . ?
P1 C29 1.834(6) . ?
P1 C35 1.854(7) . ?
S2 C21 1.811(7) . ?
S2 C20 1.837(6) . ?
N1 C4 1.353(8) . ?
N1 C15 1.386(8) . ?
C4 C12 1.418(9) . ?
C4 C5 1.445(9) . ?
C5 C9 1.373(9) . ?
C5 C6 1.500(10) . ?
C6 H14 0.9700 . ?
C6 H13 0.9700 . ?
C7 C8 1.515(10) . ?
C7 H12 0.9700 . ?
C7 H8 0.9700 . ?
C8 H11 0.9600 . ?
C8 H9 0.9600 . ?
C8 H10 0.9600 . ?
C9 C10 1.415(12) . ?
C9 H27 0.9300 . ?
C10 C11 1.343(11) . ?
C10 H26 0.9300 . ?
C11 C12 1.449(10) . ?
C11 H25 0.9300 . ?
C12 C13 1.356(10) . ?
C13 C14 1.378(9) . ?
C13 H24 0.9300 . ?
C14 C15 1.386(8) . ?
C14 C19 1.420(10) . ?
C15 C16 1.438(8) . ?
C16 C17 1.370(8) . ?
C16 C20 1.510(8) . ?
C17 C18 1.386(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.339(10) . ?
C18 H15 0.9300 . ?
C19 H16 0.9300 . ?
C20 H22 0.9700 . ?
C20 H23 0.9700 . ?
C21 C22 1.484(11) . ?
C21 H21 0.9300 . ?
C22 H18 0.9600 . ?
C22 H20 0.9600 . ?
C22 H19 0.9600 . ?
C23 C24 1.363(9) . ?
C23 C28 1.384(9) . ?
C24 C25 1.454(11) . ?
C24 H32 0.9300 . ?
C25 C26 1.333(12) . ?
C25 H31 0.9300 . ?
C26 C27 1.346(10) . ?
C26 H30 0.9300 . ?
C27 C28 1.409(10) . ?
C27 H29 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.372(10) . ?
C29 C30 1.379(10) . ?
C30 C31 1.344(11) . ?
C30 H37 0.9300 . ?
C31 C32 1.400(16) . ?
C31 H33 0.9300 . ?
C32 C33 1.408(16) . ?
C32 H34 0.9300 . ?
C33 C34 1.415(12) . ?
C33 H35 0.9300 . ?
C34 H36 0.9300 . ?
C35 C40 1.374(10) . ?
C35 C36 1.394(10) . ?
C36 C37 1.394(11) . ?
C36 H42 0.9300 . ?
C37 C38 1.412(15) . ?
C37 H41 0.9300 . ?
C38 C39 1.373(14) . ?
C38 H40 0.9300 . ?
C39 C40 1.390(10) . ?
C39 H39 0.9300 . ?
C40 H38 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 S2 89.68(6) . . ?
P1 Ru1 S1 92.49(6) . . ?
S2 Ru1 S1 167.20(6) . . ?
P1 Ru1 Cl1 93.58(6) . . ?
S2 Ru1 Cl1 97.96(6) . . ?
S1 Ru1 Cl1 94.49(6) . . ?
P1 Ru1 Cl2 96.78(6) . . ?
S2 Ru1 Cl2 84.09(6) . . ?
S1 Ru1 Cl2 83.13(6) . . ?
Cl1 Ru1 Cl2 169.45(6) . . ?
C7 S1 C6 103.4(3) . . ?
C7 S1 Ru1 113.8(3) . . ?
C6 S1 Ru1 100.0(2) . . ?
C23 P1 C29 100.8(3) . . ?
C23 P1 C35 98.4(3) . . ?
C29 P1 C35 105.3(3) . . ?
C23 P1 Ru1 121.2(2) . . ?
C29 P1 Ru1 112.8(2) . . ?
C35 P1 Ru1 115.9(2) . . ?
C21 S2 C20 103.3(3) . . ?
C21 S2 Ru1 115.1(3) . . ?
C20 S2 Ru1 101.6(2) . . ?
C4 N1 C15 115.2(5) . . ?
N1 C4 C12 123.5(6) . . ?
N1 C4 C5 120.5(6) . . ?
C12 C4 C5 116.0(6) . . ?
C9 C5 C4 119.8(7) . . ?
C9 C5 C6 117.8(7) . . ?
C4 C5 C6 122.4(6) . . ?
C5 C6 S1 111.4(5) . . ?
C5 C6 H14 109.4 . . ?
S1 C6 H14 109.4 . . ?
C5 C6 H13 109.4 . . ?
S1 C6 H13 109.4 . . ?
H14 C6 H13 108.0 . . ?
C8 C7 S1 114.2(6) . . ?
C8 C7 H12 108.7 . . ?
S1 C7 H12 108.7 . . ?
C8 C7 H8 108.7 . . ?
S1 C7 H8 108.7 . . ?
H12 C7 H8 107.6 . . ?
C7 C8 H11 109.5 . . ?
C7 C8 H9 109.5 . . ?
H11 C8 H9 109.5 . . ?
C7 C8 H10 109.5 . . ?
H11 C8 H10 109.5 . . ?
H9 C8 H10 109.5 . . ?
C5 C9 C10 122.7(8) . . ?
C5 C9 H27 118.6 . . ?
C10 C9 H27 118.6 . . ?
C11 C10 C9 120.1(7) . . ?
C11 C10 H26 119.9 . . ?
C9 C10 H26 119.9 . . ?
C10 C11 C12 118.8(8) . . ?
C10 C11 H25 120.6 . . ?
C12 C11 H25 120.6 . . ?
C13 C12 C4 118.5(6) . . ?
C13 C12 C11 119.1(7) . . ?
C4 C12 C11 122.5(7) . . ?
C12 C13 C14 119.9(6) . . ?
C12 C13 H24 120.1 . . ?
C14 C13 H24 120.1 . . ?
C13 C14 C15 119.2(6) . . ?
C13 C14 C19 120.7(6) . . ?
C15 C14 C19 120.0(6) . . ?
N1 C15 C14 122.8(6) . . ?
N1 C15 C16 119.7(5) . . ?
C14 C15 C16 117.4(6) . . ?
C17 C16 C15 119.2(6) . . ?
C17 C16 C20 116.4(6) . . ?
C15 C16 C20 124.4(5) . . ?
C16 C17 C18 123.1(7) . . ?
C16 C17 H17 118.4 . . ?
C18 C17 H17 118.4 . . ?
C19 C18 C17 117.9(7) . . ?
C19 C18 H15 121.1 . . ?
C17 C18 H15 121.1 . . ?
C18 C19 C14 122.2(7) . . ?
C18 C19 H16 118.9 . . ?
C14 C19 H16 118.9 . . ?
C16 C20 S2 110.6(4) . . ?
C16 C20 H22 109.5 . . ?
S2 C20 H22 109.5 . . ?
C16 C20 H23 109.5 . . ?
S2 C20 H23 109.5 . . ?
H22 C20 H23 108.1 . . ?
C22 C21 S2 112.4(7) . . ?
C22 C21 H21 123.8 . . ?
S2 C21 H21 123.8 . . ?
C21 C22 H18 109.5 . . ?
C21 C22 H20 109.5 . . ?
H18 C22 H20 109.5 . . ?
C21 C22 H19 109.5 . . ?
H18 C22 H19 109.5 . . ?
H20 C22 H19 109.5 . . ?
C24 C23 C28 117.9(7) . . ?
C24 C23 P1 120.0(6) . . ?
C28 C23 P1 121.3(5) . . ?
C23 C24 C25 120.1(8) . . ?
C23 C24 H32 120.0 . . ?
C25 C24 H32 120.0 . . ?
C26 C25 C24 120.8(8) . . ?
C26 C25 H31 119.6 . . ?
C24 C25 H31 119.6 . . ?
C25 C26 C27 118.8(8) . . ?
C25 C26 H30 120.6 . . ?
C27 C26 H30 120.6 . . ?
C26 C27 C28 122.2(8) . . ?
C26 C27 H29 118.9 . . ?
C28 C27 H29 118.9 . . ?
C23 C28 C27 120.0(7) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C34 C29 C30 119.3(7) . . ?
C34 C29 P1 122.1(6) . . ?
C30 C29 P1 118.6(5) . . ?
C31 C30 C29 122.6(9) . . ?
C31 C30 H37 118.7 . . ?
C29 C30 H37 118.7 . . ?
C30 C31 C32 118.6(9) . . ?
C30 C31 H33 120.7 . . ?
C32 C31 H33 120.7 . . ?
C31 C32 C33 121.7(9) . . ?
C31 C32 H34 119.2 . . ?
C33 C32 H34 119.2 . . ?
C32 C33 C34 116.4(10) . . ?
C32 C33 H35 121.8 . . ?
C34 C33 H35 121.8 . . ?
C29 C34 C33 121.4(9) . . ?
C29 C34 H36 119.3 . . ?
C33 C34 H36 119.3 . . ?
C40 C35 C36 118.0(7) . . ?
C40 C35 P1 121.4(6) . . ?
C36 C35 P1 120.6(6) . . ?
C37 C36 C35 120.4(9) . . ?
C37 C36 H42 119.8 . . ?
C35 C36 H42 119.8 . . ?
C36 C37 C38 120.1(9) . . ?
C36 C37 H41 119.9 . . ?
C38 C37 H41 119.9 . . ?
C39 C38 C37 119.1(8) . . ?
C39 C38 H40 120.4 . . ?
C37 C38 H40 120.4 . . ?
C38 C39 C40 119.5(9) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C35 C40 C39 122.7(8) . . ?
C35 C40 H38 118.7 . . ?
C39 C40 H38 118.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 Ru1 S1 C7 88.2(3) . . . . ?
S2 Ru1 S1 C7 -172.3(3) . . . . ?
Cl1 Ru1 S1 C7 -5.6(3) . . . . ?
Cl2 Ru1 S1 C7 -175.3(3) . . . . ?
P1 Ru1 S1 C6 -162.3(3) . . . . ?
S2 Ru1 S1 C6 -62.7(4) . . . . ?
Cl1 Ru1 S1 C6 103.9(3) . . . . ?
Cl2 Ru1 S1 C6 -65.8(3) . . . . ?
S2 Ru1 P1 C23 -73.3(2) . . . . ?
S1 Ru1 P1 C23 94.1(2) . . . . ?
Cl1 Ru1 P1 C23 -171.3(2) . . . . ?
Cl2 Ru1 P1 C23 10.7(3) . . . . ?
S2 Ru1 P1 C29 167.2(2) . . . . ?
S1 Ru1 P1 C29 -25.4(3) . . . . ?
Cl1 Ru1 P1 C29 69.3(2) . . . . ?
Cl2 Ru1 P1 C29 -108.8(2) . . . . ?
S2 Ru1 P1 C35 45.7(3) . . . . ?
S1 Ru1 P1 C35 -147.0(3) . . . . ?
Cl1 Ru1 P1 C35 -52.3(3) . . . . ?
Cl2 Ru1 P1 C35 129.7(3) . . . . ?
P1 Ru1 S2 C21 -86.2(3) . . . . ?
S1 Ru1 S2 C21 173.9(3) . . . . ?
Cl1 Ru1 S2 C21 7.4(3) . . . . ?
Cl2 Ru1 S2 C21 176.9(3) . . . . ?
P1 Ru1 S2 C20 162.9(2) . . . . ?
S1 Ru1 S2 C20 63.1(3) . . . . ?
Cl1 Ru1 S2 C20 -103.5(2) . . . . ?
Cl2 Ru1 S2 C20 66.1(2) . . . . ?
C15 N1 C4 C12 -8.9(8) . . . . ?
C15 N1 C4 C5 168.7(5) . . . . ?
N1 C4 C5 C9 -178.6(6) . . . . ?
C12 C4 C5 C9 -0.7(9) . . . . ?
N1 C4 C5 C6 1.4(9) . . . . ?
C12 C4 C5 C6 179.3(6) . . . . ?
C9 C5 C6 S1 -106.5(6) . . . . ?
C4 C5 C6 S1 73.5(7) . . . . ?
C7 S1 C6 C5 41.3(6) . . . . ?
Ru1 S1 C6 C5 -76.3(5) . . . . ?
C6 S1 C7 C8 73.7(6) . . . . ?
Ru1 S1 C7 C8 -178.9(5) . . . . ?
C4 C5 C9 C10 -1.2(11) . . . . ?
C6 C5 C9 C10 178.8(7) . . . . ?
C5 C9 C10 C11 0.8(12) . . . . ?
C9 C10 C11 C12 1.3(12) . . . . ?
N1 C4 C12 C13 1.6(9) . . . . ?
C5 C4 C12 C13 -176.2(6) . . . . ?
N1 C4 C12 C11 -179.3(6) . . . . ?
C5 C4 C12 C11 2.9(9) . . . . ?
C10 C11 C12 C13 175.8(7) . . . . ?
C10 C11 C12 C4 -3.3(11) . . . . ?
C4 C12 C13 C14 6.0(10) . . . . ?
C11 C12 C13 C14 -173.1(6) . . . . ?
C12 C13 C14 C15 -5.7(10) . . . . ?
C12 C13 C14 C19 172.6(6) . . . . ?
C4 N1 C15 C14 9.3(8) . . . . ?
C4 N1 C15 C16 -168.5(5) . . . . ?
C13 C14 C15 N1 -2.3(9) . . . . ?
C19 C14 C15 N1 179.5(6) . . . . ?
C13 C14 C15 C16 175.5(6) . . . . ?
C19 C14 C15 C16 -2.7(9) . . . . ?
N1 C15 C16 C17 178.2(5) . . . . ?
C14 C15 C16 C17 0.2(9) . . . . ?
N1 C15 C16 C20 -1.3(9) . . . . ?
C14 C15 C16 C20 -179.2(6) . . . . ?
C15 C16 C17 C18 1.6(10) . . . . ?
C20 C16 C17 C18 -178.9(6) . . . . ?
C16 C17 C18 C19 -0.9(11) . . . . ?
C17 C18 C19 C14 -1.7(11) . . . . ?
C13 C14 C19 C18 -174.7(7) . . . . ?
C15 C14 C19 C18 3.5(11) . . . . ?
C17 C16 C20 S2 108.5(6) . . . . ?
C15 C16 C20 S2 -72.0(7) . . . . ?
C21 S2 C20 C16 -45.2(5) . . . . ?
Ru1 S2 C20 C16 74.3(4) . . . . ?
C20 S2 C21 C22 -100.2(7) . . . . ?
Ru1 S2 C21 C22 150.0(6) . . . . ?
C29 P1 C23 C24 -28.6(6) . . . . ?
C35 P1 C23 C24 78.9(6) . . . . ?
Ru1 P1 C23 C24 -153.8(5) . . . . ?
C29 P1 C23 C28 161.5(6) . . . . ?
C35 P1 C23 C28 -91.1(6) . . . . ?
Ru1 P1 C23 C28 36.3(6) . . . . ?
C28 C23 C24 C25 -2.0(11) . . . . ?
P1 C23 C24 C25 -172.3(6) . . . . ?
C23 C24 C25 C26 2.7(14) . . . . ?
C24 C25 C26 C27 -2.6(14) . . . . ?
C25 C26 C27 C28 2.1(13) . . . . ?
C24 C23 C28 C27 1.5(10) . . . . ?
P1 C23 C28 C27 171.7(5) . . . . ?
C26 C27 C28 C23 -1.6(11) . . . . ?
C23 P1 C29 C34 128.9(6) . . . . ?
C35 P1 C29 C34 27.0(7) . . . . ?
Ru1 P1 C29 C34 -100.4(6) . . . . ?
C23 P1 C29 C30 -54.6(6) . . . . ?
C35 P1 C29 C30 -156.5(6) . . . . ?
Ru1 P1 C29 C30 76.1(6) . . . . ?
C34 C29 C30 C31 0.6(11) . . . . ?
P1 C29 C30 C31 -176.0(6) . . . . ?
C29 C30 C31 C32 0.4(13) . . . . ?
C30 C31 C32 C33 1.0(15) . . . . ?
C31 C32 C33 C34 -3.3(15) . . . . ?
C30 C29 C34 C33 -3.1(11) . . . . ?
P1 C29 C34 C33 173.4(6) . . . . ?
C32 C33 C34 C29 4.4(13) . . . . ?
C23 P1 C35 C40 -172.0(6) . . . . ?
C29 P1 C35 C40 -68.3(6) . . . . ?
Ru1 P1 C35 C40 57.2(6) . . . . ?
C23 P1 C35 C36 10.3(6) . . . . ?
C29 P1 C35 C36 114.0(6) . . . . ?
Ru1 P1 C35 C36 -120.5(5) . . . . ?
C40 C35 C36 C37 -0.1(11) . . . . ?
P1 C35 C36 C37 177.6(6) . . . . ?
C35 C36 C37 C38 -3.1(13) . . . . ?
C36 C37 C38 C39 3.6(15) . . . . ?
C37 C38 C39 C40 -0.8(14) . . . . ?
C36 C35 C40 C39 3.1(11) . . . . ?
P1 C35 C40 C39 -174.7(6) . . . . ?
C38 C39 C40 C35 -2.6(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C40 H38 Cl1 0.93 2.59 3.297(8) 133.7 .
C28 H28 S2 0.93 2.99 3.734(7) 137.6 .
C28 H28 Cl2 0.93 2.71 3.277(7) 120.5 .
C20 H23 Cl2 0.97 2.75 3.395(6) 124.5 .
C6 H14 Cl2 0.97 2.68 3.339(8) 125.6 .
C40 H38 Cl1 0.93 2.59 3.297(8) 133.7 .
C28 H28 S2 0.93 2.99 3.734(7) 137.6 .
C28 H28 Cl2 0.93 2.71 3.277(7) 120.5 .
C20 H23 Cl2 0.97 2.75 3.395(6) 124.5 .
C6 H14 Cl2 0.97 2.68 3.339(8) 125.6 .
C28 H28 S2 0.93 2.99 3.734(7) 137.6 .
C6 H14 Cl2 0.97 2.68 3.339(8) 125.6 .
C20 H23 Cl2 0.97 2.75 3.395(6) 124.5 .
C28 H28 Cl2 0.93 2.71 3.277(7) 120.5 .
C28 H28 S2 0.93 2.99 3.734(7) 137.6 .
C40 H38 Cl1 0.93 2.59 3.297(8) 133.7 .
C6 H14 Cl2 0.97 2.68 3.339(8) 125.6 .
C20 H23 Cl2 0.97 2.75 3.395(6) 124.5 .
C28 H28 Cl2 0.93 2.71 3.277(7) 120.5 .
C28 H28 S2 0.93 2.99 3.734(7) 137.6 .
C40 H38 Cl1 0.93 2.59 3.297(8) 133.7 .
C6 H14 Cl2 0.97 2.68 3.339(8) 125.6 .
C20 H23 Cl2 0.97 2.75 3.395(6) 124.5 .
C28 H28 Cl2 0.93 2.71 3.277(7) 120.5 .
C28 H28 S2 0.93 2.99 3.734(7) 137.6 .
C40 H38 Cl1 0.93 2.59 3.297(8) 133.7 .
C6 H14 Cl2 0.97 2.68 3.339(8) 125.6 .
C20 H23 Cl2 0.97 2.75 3.395(6) 124.5 .
C28 H28 Cl2 0.93 2.71 3.277(7) 120.5 .
C28 H28 S2 0.93 2.99 3.734(7) 137.6 .
C40 H38 Cl1 0.93 2.59 3.297(8) 133.7 .
C6 H14 Cl2 0.97 2.68 3.339(8) 125.6 .
C20 H23 Cl2 0.97 2.75 3.395(6) 124.5 .
C28 H28 Cl2 0.93 2.71 3.277(7) 120.5 .
C28 H28 S2 0.93 2.99 3.734(7) 137.6 .
C40 H38 Cl1 0.93 2.59 3.297(8) 133.7 .
C6 H14 Cl2 0.97 2.68 3.339(8) 125.6 .
C20 H23 Cl2 0.97 2.75 3.395(6) 124.5 .
C28 H28 Cl2 0.93 2.71 3.277(7) 120.5 .
C28 H28 S2 0.93 2.99 3.734(7) 137.6 .
C40 H38 Cl1 0.93 2.59 3.297(8) 133.7 .
C6 H14 Cl2 0.97 2.68 3.339(8) 125.6 .
C20 H23 Cl2 0.97 2.75 3.395(6) 124.5 .
C28 H28 Cl2 0.93 2.71 3.277(7) 120.5 .
C28 H28 S2 0.93 2.99 3.734(7) 137.6 .
C40 H38 Cl1 0.93 2.59 3.297(8) 133.7 .

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.136

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 1.000 1.000 328 74 ' '
2 0.315 0.704 0.654 8 0 ' '
3 0.684 0.297 0.346 9 1 ' '
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_platon_sqd_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1865803'
loop_
_audit_author_name
_audit_author_address
'Dipankar Srimani'
;IITGuwahati
India
;
_audit_update_record             
;
2018-11-29 deposited with the CCDC.	2019-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H29 Cl2 N2 P Ru S'
_chemical_formula_sum            'C64 H58 Cl4 N4 P2 Ru2 S2'
_chemical_formula_weight         1353.14

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1370(4)
_cell_length_b                   11.4066(4)
_cell_length_c                   16.0632(6)
_cell_angle_alpha                73.196(2)
_cell_angle_beta                 80.920(2)
_cell_angle_gamma                67.294(2)
_cell_volume                     1638.01(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4204
_cell_measurement_theta_min      1.33
_cell_measurement_theta_max      24.75

_exptl_crystal_description       niddle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17921
_diffrn_reflns_av_R_equivalents  0.0977
_diffrn_reflns_av_sigmaI/netI    0.0951
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.33
_diffrn_reflns_theta_max         24.75
_reflns_number_total             5581
_reflns_number_gt                3830
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0366P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5581
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1040
_refine_ls_wR_factor_gt          0.0897
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      0.965
_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 0.64272(3) 0.43867(3) 0.17900(2) 0.03218(14) Uani 1 1 d . . .
Cl1 Cl 0.76846(11) 0.54353(10) 0.23184(7) 0.0439(3) Uani 1 1 d . . .
Cl2 Cl 0.50237(13) 0.36474(12) 0.11407(7) 0.0518(3) Uani 1 1 d . . .
S1 S 0.45527(12) 0.55052(12) 0.26339(7) 0.0471(3) Uani 1 1 d . . .
P1 P 0.73281(11) 0.24434(11) 0.28221(7) 0.0343(3) Uani 1 1 d . . .
N1 N 0.7939(3) 0.3951(4) 0.0778(2) 0.0359(9) Uani 1 1 d . . .
N2 N 0.5688(3) 0.6134(3) 0.0786(2) 0.0352(9) Uani 1 1 d . . .
H2 H 0.5234 0.5952 0.0421 0.042 Uiso 1 1 calc R . .
C27 C 0.6521(4) 0.2433(4) 0.3933(3) 0.0348(11) Uani 1 1 d . . .
C28 C 0.5781(5) 0.1617(4) 0.4387(3) 0.0498(13) Uani 1 1 d . . .
H28 H 0.5705 0.1000 0.4143 0.060 Uiso 1 1 calc R . .
C29 C 0.5151(5) 0.1735(6) 0.5217(3) 0.0666(16) Uani 1 1 d . . .
H29 H 0.4636 0.1206 0.5518 0.080 Uiso 1 1 calc R . .
C30 C 0.5286(6) 0.2621(6) 0.5587(3) 0.0659(16) Uani 1 1 d . . .
H30 H 0.4863 0.2696 0.6136 0.079 Uiso 1 1 calc R . .
C31 C 0.6045(6) 0.3394(5) 0.5144(3) 0.0658(16) Uani 1 1 d . . .
H31 H 0.6164 0.3981 0.5398 0.079 Uiso 1 1 calc R . .
C32 C 0.6633(5) 0.3305(4) 0.4328(3) 0.0482(12) Uani 1 1 d . . .
H32 H 0.7125 0.3855 0.4030 0.058 Uiso 1 1 calc R . .
C26 C 1.0122(4) 0.2476(4) 0.2561(3) 0.0433(12) Uani 1 1 d . . .
H26 H 0.9765 0.3202 0.2099 0.052 Uiso 1 1 calc R . .
C25 C 1.1559(5) 0.2032(5) 0.2740(3) 0.0574(14) Uani 1 1 d . . .
H25 H 1.2149 0.2461 0.2399 0.069 Uiso 1 1 calc R . .
C24 C 1.2103(5) 0.0964(6) 0.3417(3) 0.0670(16) Uani 1 1 d . . .
H24 H 1.3059 0.0675 0.3541 0.080 Uiso 1 1 calc R . .
C23 C 1.1231(5) 0.0318(5) 0.3913(3) 0.0602(15) Uani 1 1 d . . .
H23 H 1.1606 -0.0422 0.4363 0.072 Uiso 1 1 calc R . .
C22 C 0.9779(5) 0.0779(5) 0.3740(3) 0.0545(14) Uani 1 1 d . . .
H22 H 0.9186 0.0358 0.4087 0.065 Uiso 1 1 calc R . .
C21 C 0.9221(4) 0.1865(4) 0.3051(3) 0.0396(11) Uani 1 1 d . . .
C15 C 0.7228(5) 0.1004(4) 0.2600(3) 0.0365(11) Uani 1 1 d . . .
C20 C 0.8426(5) -0.0012(5) 0.2406(3) 0.0589(14) Uani 1 1 d . . .
H20 H 0.9331 0.0003 0.2425 0.071 Uiso 1 1 calc R . .
C19 C 0.8306(8) -0.1052(6) 0.2183(4) 0.089(2) Uani 1 1 d . . .
H19 H 0.9123 -0.1730 0.2060 0.107 Uiso 1 1 calc R . .
C18 C 0.6977(9) -0.1075(6) 0.2144(4) 0.091(2) Uani 1 1 d . . .
H18 H 0.6899 -0.1774 0.1994 0.109 Uiso 1 1 calc R . .
C17 C 0.5759(6) -0.0087(5) 0.2322(3) 0.0655(15) Uani 1 1 d . . .
H17 H 0.4856 -0.0109 0.2305 0.079 Uiso 1 1 calc R . .
C16 C 0.5922(5) 0.0941(4) 0.2527(3) 0.0453(12) Uani 1 1 d . . .
H16 H 0.5099 0.1634 0.2622 0.054 Uiso 1 1 calc R . .
C5 C 0.7951(4) 0.5016(5) 0.0136(3) 0.0402(11) Uani 1 1 d . . .
C4 C 0.8799(5) 0.4891(5) -0.0618(3) 0.0488(13) Uani 1 1 d . . .
H4 H 0.8806 0.5637 -0.1048 0.059 Uiso 1 1 calc R . .
C3 C 0.9634(5) 0.3669(6) -0.0736(3) 0.0607(15) Uani 1 1 d . . .
H3 H 1.0226 0.3580 -0.1236 0.073 Uiso 1 1 calc R . .
C2 C 0.9578(5) 0.2593(5) -0.0109(3) 0.0583(14) Uani 1 1 d . . .
H2A H 1.0099 0.1753 -0.0182 0.070 Uiso 1 1 calc R . .
C1 C 0.8731(5) 0.2774(5) 0.0639(3) 0.0554(14) Uani 1 1 d . . .
H1 H 0.8710 0.2033 0.1071 0.067 Uiso 1 1 calc R . .
C6 C 0.6972(4) 0.6313(4) 0.0292(3) 0.0386(11) Uani 1 1 d . . .
H6A H 0.7444 0.6620 0.0618 0.046 Uiso 1 1 calc R . .
H6B H 0.6712 0.6958 -0.0259 0.046 Uiso 1 1 calc R . .
C7 C 0.4643(4) 0.7275(4) 0.1054(3) 0.0408(11) Uani 1 1 d . . .
C8 C 0.4199(5) 0.8513(5) 0.0467(3) 0.0605(15) Uani 1 1 d . . .
H8 H 0.4590 0.8621 -0.0102 0.073 Uiso 1 1 calc R . .
C9 C 0.3202(6) 0.9551(6) 0.0726(4) 0.0794(18) Uani 1 1 d . . .
H9 H 0.2905 1.0371 0.0333 0.095 Uiso 1 1 calc R . .
C10 C 0.2631(6) 0.9406(5) 0.1557(5) 0.0801(19) Uani 1 1 d . . .
H10 H 0.1959 1.0135 0.1727 0.096 Uiso 1 1 calc R . .
C11 C 0.3028(5) 0.8193(5) 0.2157(4) 0.0643(16) Uani 1 1 d . . .
H11 H 0.2634 0.8102 0.2725 0.077 Uiso 1 1 calc R . .
C12 C 0.4031(5) 0.7118(4) 0.1887(3) 0.0485(13) Uani 1 1 d . . .
C13 C 0.2938(7) 0.5163(8) 0.2617(5) 0.100(2) Uani 1 1 d . . .
C14B C 0.2813(12) 0.4227(11) 0.3304(8) 0.082(4) Uani 0.50 1 d P . .
H14A H 0.3552 0.3405 0.3264 0.123 Uiso 0.50 1 calc PR . .
H14B H 0.1893 0.4160 0.3322 0.123 Uiso 0.50 1 calc PR . .
H14C H 0.2903 0.4437 0.3824 0.123 Uiso 0.50 1 calc PR . .
C14 C 0.1792(14) 0.5727(16) 0.2934(10) 0.126(6) Uani 0.50 1 d P . .
H14D H 0.1222 0.5185 0.3077 0.190 Uiso 0.50 1 calc PR . .
H14E H 0.1311 0.6535 0.2526 0.190 Uiso 0.50 1 calc PR . .
H14F H 0.1930 0.5912 0.3454 0.190 Uiso 0.50 1 calc PR . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.081(3) . ?
Ru1 N2 2.123(3) . ?
Ru1 P1 2.2992(11) . ?
Ru1 S1 2.3219(11) . ?
Ru1 Cl2 2.3930(12) . ?
Ru1 Cl1 2.4251(11) . ?
S1 C12 1.810(5) . ?
S1 C13 1.830(6) . ?
P1 C15 1.820(4) . ?
P1 C21 1.832(4) . ?
P1 C27 1.840(4) . ?
N1 C1 1.335(5) . ?
N1 C5 1.351(5) . ?
N2 C7 1.454(5) . ?
N2 C6 1.467(5) . ?
N2 H2 0.9100 . ?
C27 C32 1.371(5) . ?
C27 C28 1.391(6) . ?
C28 C29 1.404(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.368(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.366(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.367(6) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C26 C21 1.374(5) . ?
C26 C25 1.392(5) . ?
C26 H26 0.9300 . ?
C25 C24 1.370(6) . ?
C25 H25 0.9300 . ?
C24 C23 1.378(6) . ?
C24 H24 0.9300 . ?
C23 C22 1.403(6) . ?
C23 H23 0.9300 . ?
C22 C21 1.393(6) . ?
C22 H22 0.9300 . ?
C15 C16 1.378(6) . ?
C15 C20 1.386(6) . ?
C20 C19 1.386(7) . ?
C20 H20 0.9300 . ?
C19 C18 1.369(8) . ?
C19 H19 0.9300 . ?
C18 C17 1.370(7) . ?
C18 H18 0.9300 . ?
C17 C16 1.378(6) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C5 C4 1.379(5) . ?
C5 C6 1.496(6) . ?
C4 C3 1.373(6) . ?
C4 H4 0.9300 . ?
C3 C2 1.359(6) . ?
C3 H3 0.9300 . ?
C2 C1 1.380(6) . ?
C2 H2A 0.9300 . ?
C1 H1 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C12 1.376(6) . ?
C7 C8 1.399(6) . ?
C8 C9 1.351(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.358(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.389(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.390(6) . ?
C11 H11 0.9300 . ?
C13 C14 1.204(13) . ?
C13 C14B 1.324(11) . ?
C14B H14A 0.9600 . ?
C14B H14B 0.9600 . ?
C14B H14C 0.9600 . ?
C14 H14D 0.9600 . ?
C14 H14E 0.9600 . ?
C14 H14F 0.9600 . ?

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 N2 78.23(13) . . ?
N1 Ru1 P1 98.52(10) . . ?
N2 Ru1 P1 176.75(9) . . ?
N1 Ru1 S1 162.55(10) . . ?
N2 Ru1 S1 84.64(9) . . ?
P1 Ru1 S1 98.61(4) . . ?
N1 Ru1 Cl2 85.78(9) . . ?
N2 Ru1 Cl2 84.42(10) . . ?
P1 Ru1 Cl2 95.19(4) . . ?
S1 Ru1 Cl2 95.94(4) . . ?
N1 Ru1 Cl1 94.12(9) . . ?
N2 Ru1 Cl1 87.75(9) . . ?
P1 Ru1 Cl1 92.72(4) . . ?
S1 Ru1 Cl1 81.78(4) . . ?
Cl2 Ru1 Cl1 172.03(4) . . ?
C12 S1 C13 98.2(3) . . ?
C12 S1 Ru1 98.76(15) . . ?
C13 S1 Ru1 111.4(2) . . ?
C15 P1 C21 101.3(2) . . ?
C15 P1 C27 104.6(2) . . ?
C21 P1 C27 99.48(19) . . ?
C15 P1 Ru1 115.89(14) . . ?
C21 P1 Ru1 117.63(15) . . ?
C27 P1 Ru1 115.58(13) . . ?
C1 N1 C5 117.4(4) . . ?
C1 N1 Ru1 128.1(3) . . ?
C5 N1 Ru1 113.8(3) . . ?
C7 N2 C6 116.0(3) . . ?
C7 N2 Ru1 116.2(3) . . ?
C6 N2 Ru1 106.1(2) . . ?
C7 N2 H2 105.9 . . ?
C6 N2 H2 105.9 . . ?
Ru1 N2 H2 105.9 . . ?
C32 C27 C28 118.2(4) . . ?
C32 C27 P1 117.7(3) . . ?
C28 C27 P1 124.1(3) . . ?
C27 C28 C29 119.3(5) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C30 C29 C28 120.7(5) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 119.5(5) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 120.0(5) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C27 122.3(5) . . ?
C31 C32 H32 118.9 . . ?
C27 C32 H32 118.9 . . ?
C21 C26 C25 121.4(4) . . ?
C21 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C24 C25 C26 120.1(5) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C24 C23 119.9(5) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C23 C22 119.9(5) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C21 C22 C23 120.3(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C26 C21 C22 118.3(4) . . ?
C26 C21 P1 121.8(3) . . ?
C22 C21 P1 119.9(4) . . ?
C16 C15 C20 116.1(4) . . ?
C16 C15 P1 120.6(3) . . ?
C20 C15 P1 122.9(4) . . ?
C15 C20 C19 121.4(5) . . ?
C15 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C18 C19 C20 119.6(6) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C18 C17 121.2(6) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C17 C16 117.5(5) . . ?
C18 C17 H17 121.2 . . ?
C16 C17 H17 121.2 . . ?
C15 C16 C17 124.1(5) . . ?
C15 C16 H16 118.0 . . ?
C17 C16 H16 118.0 . . ?
N1 C5 C4 121.2(4) . . ?
N1 C5 C6 115.7(4) . . ?
C4 C5 C6 123.1(4) . . ?
C3 C4 C5 120.3(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C2 C3 C4 118.8(5) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C3 C2 C1 118.5(5) . . ?
C3 C2 H2A 120.8 . . ?
C1 C2 H2A 120.8 . . ?
N1 C1 C2 123.7(5) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
N2 C6 C5 107.9(3) . . ?
N2 C6 H6A 110.1 . . ?
C5 C6 H6A 110.1 . . ?
N2 C6 H6B 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
C12 C7 C8 119.6(4) . . ?
C12 C7 N2 119.2(4) . . ?
C8 C7 N2 121.2(4) . . ?
C9 C8 C7 120.0(5) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.5(5) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 121.4(5) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C12 118.2(5) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
C7 C12 C11 120.2(5) . . ?
C7 C12 S1 119.7(3) . . ?
C11 C12 S1 120.1(4) . . ?
C14 C13 C14B 78.9(9) . . ?
C14 C13 S1 123.4(10) . . ?
C14B C13 S1 111.5(7) . . ?
C13 C14B H14A 109.5 . . ?
C13 C14B H14B 109.5 . . ?
H14A C14B H14B 109.5 . . ?
C13 C14B H14C 109.5 . . ?
H14A C14B H14C 109.5 . . ?
H14B C14B H14C 109.5 . . ?
C13 C14 H14D 109.5 . . ?
C13 C14 H14E 109.5 . . ?
H14D C14 H14E 109.5 . . ?
C13 C14 H14F 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        24.75
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.096

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 196 60 ' '
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_exp_4205
_database_code_depnum_ccdc_archive 'CCDC 1865785'
loop_
_audit_author_name
_audit_author_address
'Dipankar Srimani'
;Department of Chemistry, IIT Guwahati, Guwahati, Assam, India
India
;
_audit_update_record             
;
2018-09-04 deposited with the CCDC.	2019-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H36 Cl2 N P Ru S2'
_chemical_formula_weight         689.67

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7565(6)
_cell_length_b                   12.0194(7)
_cell_length_c                   12.7360(8)
_cell_angle_alpha                90.215(5)
_cell_angle_beta                 92.041(5)
_cell_angle_gamma                107.252(5)
_cell_volume                     1571.34(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3007
_cell_measurement_theta_min      3.5140
_cell_measurement_theta_max      27.7570

_exptl_crystal_description       niddle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             708
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79215
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_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            10249
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5525
_reflns_number_gt                4271
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0701P)²+2.0001P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5525
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1385
_refine_ls_wR_factor_gt          0.1196
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.977
_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 0.70618(4) 0.44574(4) 0.82166(3) 0.02537(15) Uani 1 1 d . . .
S2 S 0.70016(13) 0.30245(12) 0.94809(10) 0.0313(3) Uani 1 1 d . . .
Cl1 Cl 0.94082(12) 0.51543(12) 0.82509(10) 0.0350(3) Uani 1 1 d . . .
Cl2 Cl 0.47311(12) 0.40793(12) 0.83893(10) 0.0367(3) Uani 1 1 d . . .
P1 P 0.69314(12) 0.31349(12) 0.68647(10) 0.0269(3) Uani 1 1 d . . .
S1 S 0.68727(13) 0.59642(12) 0.70915(10) 0.0323(3) Uani 1 1 d . . .
N1 N 0.7167(4) 0.5590(3) 0.9578(3) 0.0255(9) Uani 1 1 d . . .
H2 H 0.6329 0.5521 0.9734 0.031 Uiso 1 1 calc R . .
C21 C 0.4574(5) 0.1541(5) 0.7479(5) 0.0413(14) Uani 1 1 d . . .
H28 H 0.4836 0.1836 0.8154 0.050 Uiso 1 1 calc R . .
C12 C 0.8544(5) 0.2712(5) 0.9741(4) 0.0361(13) Uani 1 1 d . . .
H16A H 0.8879 0.2536 0.9084 0.043 Uiso 1 1 calc R . .
H16B H 0.9174 0.3395 1.0054 0.043 Uiso 1 1 calc R . .
C20 C 0.5367(5) 0.1990(5) 0.6642(4) 0.0342(12) Uani 1 1 d . . .
C11 C 0.6987(5) 0.3888(5) 1.0661(4) 0.0355(13) Uani 1 1 d . . .
H14A H 0.6095 0.3834 1.0819 0.043 Uiso 1 1 calc R . .
H14B H 0.7370 0.3584 1.1253 0.043 Uiso 1 1 calc R . .
C14 C 0.8068(5) 0.2243(5) 0.7035(4) 0.0330(12) Uani 1 1 d . . .
C9 C 0.7809(5) 0.6848(5) 0.9443(4) 0.0368(13) Uani 1 1 d . . .
H11A H 0.8601 0.6958 0.9063 0.044 Uiso 1 1 calc R . .
H11B H 0.8043 0.7226 1.0127 0.044 Uiso 1 1 calc R . .
C26 C 0.7246(5) 0.3694(5) 0.5525(4) 0.0334(12) Uani 1 1 d . . .
C3 C 0.6461(5) 0.7075(4) 0.7823(4) 0.0332(12) Uani 1 1 d . . .
C2 C 0.8403(6) 0.6799(5) 0.6545(5) 0.0471(15) Uani 1 1 d . . .
H9A H 0.8978 0.7226 0.7110 0.057 Uiso 1 1 calc R . .
H9B H 0.8814 0.6264 0.6238 0.057 Uiso 1 1 calc R . .
C10 C 0.7740(5) 0.5134(5) 1.0497(4) 0.0346(12) Uani 1 1 d . . .
H13A H 0.7714 0.5593 1.1120 0.041 Uiso 1 1 calc R . .
H13B H 0.8643 0.5194 1.0378 0.041 Uiso 1 1 calc R . .
C8 C 0.6903(5) 0.7398(5) 0.8842(4) 0.0350(13) Uani 1 1 d . . .
C7 C 0.6467(6) 0.8232(5) 0.9350(5) 0.0482(16) Uani 1 1 d . . .
H6 H 0.6746 0.8450 1.0040 0.058 Uiso 1 1 calc R . .
C25 C 0.4943(6) 0.1500(5) 0.5649(5) 0.0480(15) Uani 1 1 d . . .
H32 H 0.5459 0.1760 0.5077 0.058 Uiso 1 1 calc R . .
C19 C 0.7622(6) 0.1072(5) 0.7275(5) 0.0451(15) Uani 1 1 d . . .
H34 H 0.6731 0.0704 0.7296 0.054 Uiso 1 1 calc R . .
C15 C 0.9404(6) 0.2777(5) 0.7011(5) 0.0433(14) Uani 1 1 d . . .
H38 H 0.9722 0.3567 0.6866 0.052 Uiso 1 1 calc R . .
C28 C 0.6629(6) 0.4784(5) 0.4112(4) 0.0485(16) Uani 1 1 d . . .
H24 H 0.6082 0.5195 0.3845 0.058 Uiso 1 1 calc R . .
C22 C 0.3415(6) 0.0670(5) 0.7327(6) 0.0535(17) Uani 1 1 d . . .
H29 H 0.2903 0.0390 0.7897 0.064 Uiso 1 1 calc R . .
C4 C 0.5580(6) 0.7574(5) 0.7313(5) 0.0419(14) Uani 1 1 d . . .
H3 H 0.5270 0.7340 0.6632 0.050 Uiso 1 1 calc R . .
C16 C 1.0273(6) 0.2123(6) 0.7208(5) 0.0545(17) Uani 1 1 d . . .
H37 H 1.1166 0.2476 0.7178 0.065 Uiso 1 1 calc R . .
C13 C 0.8373(7) 0.1689(6) 1.0476(6) 0.068(2) Uani 1 1 d . . .
H17A H 0.7815 0.0996 1.0138 0.102 Uiso 1 1 calc R . .
H17B H 0.7989 0.1842 1.1109 0.102 Uiso 1 1 calc R . .
H17C H 0.9207 0.1584 1.0645 0.102 Uiso 1 1 calc R . .
C27 C 0.6437(6) 0.4293(5) 0.5085(4) 0.0419(14) Uani 1 1 d . . .
H25 H 0.5741 0.4363 0.5464 0.050 Uiso 1 1 calc R . .
C29 C 0.7634(7) 0.4665(6) 0.3540(5) 0.0589(19) Uani 1 1 d . . .
H23 H 0.7777 0.4995 0.2879 0.071 Uiso 1 1 calc R . .
C18 C 0.8498(7) 0.0444(6) 0.7486(6) 0.0595(19) Uani 1 1 d . . .
H35 H 0.8186 -0.0339 0.7658 0.071 Uiso 1 1 calc R . .
C23 C 0.3011(6) 0.0213(6) 0.6350(7) 0.0629(19) Uani 1 1 d . . .
H30 H 0.2229 -0.0378 0.6256 0.075 Uiso 1 1 calc R . .
C5 C 0.5177(6) 0.8415(5) 0.7827(6) 0.0536(18) Uani 1 1 d . . .
H4 H 0.4606 0.8758 0.7487 0.064 Uiso 1 1 calc R . .
C6 C 0.5618(6) 0.8740(5) 0.8832(6) 0.0535(17) Uani 1 1 d . . .
H5 H 0.5349 0.9308 0.9175 0.064 Uiso 1 1 calc R . .
C24 C 0.3760(7) 0.0628(6) 0.5500(6) 0.0574(18) Uani 1 1 d . . .
H31 H 0.3479 0.0327 0.4830 0.069 Uiso 1 1 calc R . .
C17 C 0.9806(7) 0.0960(7) 0.7443(6) 0.063(2) Uani 1 1 d . . .
H36 H 1.0382 0.0528 0.7573 0.076 Uiso 1 1 calc R . .
C31 C 0.8238(6) 0.3555(7) 0.4923(5) 0.062(2) Uani 1 1 d . . .
H21 H 0.8774 0.3127 0.5176 0.074 Uiso 1 1 calc R . .
C1 C 0.8248(8) 0.7647(6) 0.5720(5) 0.070(2) Uani 1 1 d . . .
H10A H 0.7633 0.7241 0.5180 0.105 Uiso 1 1 calc R . .
H1 H 0.9074 0.8005 0.5417 0.105 Uiso 1 1 calc R . .
H10C H 0.7938 0.8237 0.6035 0.105 Uiso 1 1 calc R . .
C30 C 0.8428(7) 0.4057(8) 0.3942(5) 0.077(3) Uani 1 1 d . . .
H22 H 0.9110 0.3978 0.3549 0.093 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.179(4) . ?
Ru1 P1 2.3110(14) . ?
Ru1 S2 2.3506(13) . ?
Ru1 S1 2.3646(13) . ?
Ru1 Cl1 2.4107(13) . ?
Ru1 Cl2 2.4299(13) . ?
S2 C12 1.826(5) . ?
S2 C11 1.827(5) . ?
P1 C26 1.842(5) . ?
P1 C20 1.843(6) . ?
P1 C14 1.858(5) . ?
S1 C3 1.793(5) . ?
S1 C2 1.819(6) . ?
N1 C9 1.478(6) . ?
N1 C10 1.485(6) . ?
N1 H2 0.9100 . ?
C21 C22 1.377(8) . ?
C21 C20 1.397(8) . ?
C21 H28 0.9300 . ?
C12 C13 1.519(8) . ?
C12 H16A 0.9700 . ?
C12 H16B 0.9700 . ?
C20 C25 1.396(8) . ?
C11 C10 1.496(7) . ?
C11 H14A 0.9700 . ?
C11 H14B 0.9700 . ?
C14 C19 1.384(8) . ?
C14 C15 1.392(8) . ?
C9 C8 1.518(7) . ?
C9 H11A 0.9700 . ?
C9 H11B 0.9700 . ?
C26 C31 1.385(7) . ?
C26 C27 1.388(7) . ?
C3 C8 1.380(8) . ?
C3 C4 1.406(7) . ?
C2 C1 1.505(8) . ?
C2 H9A 0.9700 . ?
C2 H9B 0.9700 . ?
C10 H13A 0.9700 . ?
C10 H13B 0.9700 . ?
C8 C7 1.392(7) . ?
C7 C6 1.390(8) . ?
C7 H6 0.9300 . ?
C25 C24 1.394(9) . ?
C25 H32 0.9300 . ?
C19 C18 1.392(8) . ?
C19 H34 0.9300 . ?
C15 C16 1.406(8) . ?
C15 H38 0.9300 . ?
C28 C29 1.367(9) . ?
C28 C27 1.370(8) . ?
C28 H24 0.9300 . ?
C22 C23 1.362(10) . ?
C22 H29 0.9300 . ?
C4 C5 1.384(8) . ?
C4 H3 0.9300 . ?
C16 C17 1.375(9) . ?
C16 H37 0.9300 . ?
C13 H17A 0.9600 . ?
C13 H17B 0.9600 . ?
C13 H17C 0.9600 . ?
C27 H25 0.9300 . ?
C29 C30 1.367(9) . ?
C29 H23 0.9300 . ?
C18 C17 1.363(10) . ?
C18 H35 0.9300 . ?
C23 C24 1.377(10) . ?
C23 H30 0.9300 . ?
C5 C6 1.365(9) . ?
C5 H4 0.9300 . ?
C6 H5 0.9300 . ?
C24 H31 0.9300 . ?
C17 H36 0.9300 . ?
C31 C30 1.384(9) . ?
C31 H21 0.9300 . ?
C1 H10A 0.9600 . ?
C1 H1 0.9600 . ?
C1 H10C 0.9600 . ?
C30 H22 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 P1 175.43(10) . . ?
N1 Ru1 S2 84.13(10) . . ?
P1 Ru1 S2 91.32(5) . . ?
N1 Ru1 S1 90.08(10) . . ?
P1 Ru1 S1 94.41(5) . . ?
S2 Ru1 S1 171.28(5) . . ?
N1 Ru1 Cl1 86.79(11) . . ?
P1 Ru1 Cl1 93.86(5) . . ?
S2 Ru1 Cl1 93.84(5) . . ?
S1 Ru1 Cl1 92.32(5) . . ?
N1 Ru1 Cl2 82.83(11) . . ?
P1 Ru1 Cl2 96.75(5) . . ?
S2 Ru1 Cl2 88.41(5) . . ?
S1 Ru1 Cl2 84.40(5) . . ?
Cl1 Ru1 Cl2 169.10(5) . . ?
C12 S2 C11 98.9(3) . . ?
C12 S2 Ru1 115.13(18) . . ?
C11 S2 Ru1 98.76(17) . . ?
C26 P1 C20 100.9(3) . . ?
C26 P1 C14 102.6(2) . . ?
C20 P1 C14 101.0(2) . . ?
C26 P1 Ru1 118.27(18) . . ?
C20 P1 Ru1 117.17(17) . . ?
C14 P1 Ru1 114.23(17) . . ?
C3 S1 C2 101.0(3) . . ?
C3 S1 Ru1 110.37(18) . . ?
C2 S1 Ru1 113.97(19) . . ?
C9 N1 C10 111.4(4) . . ?
C9 N1 Ru1 117.0(3) . . ?
C10 N1 Ru1 109.5(3) . . ?
C9 N1 H2 106.1 . . ?
C10 N1 H2 106.1 . . ?
Ru1 N1 H2 106.1 . . ?
C22 C21 C20 121.4(6) . . ?
C22 C21 H28 119.3 . . ?
C20 C21 H28 119.3 . . ?
C13 C12 S2 111.2(4) . . ?
C13 C12 H16A 109.4 . . ?
S2 C12 H16A 109.4 . . ?
C13 C12 H16B 109.4 . . ?
S2 C12 H16B 109.4 . . ?
H16A C12 H16B 108.0 . . ?
C25 C20 C21 117.0(5) . . ?
C25 C20 P1 122.2(4) . . ?
C21 C20 P1 120.8(4) . . ?
C10 C11 S2 110.0(4) . . ?
C10 C11 H14A 109.7 . . ?
S2 C11 H14A 109.7 . . ?
C10 C11 H14B 109.7 . . ?
S2 C11 H14B 109.7 . . ?
H14A C11 H14B 108.2 . . ?
C19 C14 C15 118.8(5) . . ?
C19 C14 P1 121.4(4) . . ?
C15 C14 P1 119.6(4) . . ?
N1 C9 C8 110.3(4) . . ?
N1 C9 H11A 109.6 . . ?
C8 C9 H11A 109.6 . . ?
N1 C9 H11B 109.6 . . ?
C8 C9 H11B 109.6 . . ?
H11A C9 H11B 108.1 . . ?
C31 C26 C27 117.6(5) . . ?
C31 C26 P1 124.3(4) . . ?
C27 C26 P1 118.1(4) . . ?
C8 C3 C4 120.4(5) . . ?
C8 C3 S1 123.8(4) . . ?
C4 C3 S1 115.7(4) . . ?
C1 C2 S1 113.6(5) . . ?
C1 C2 H9A 108.8 . . ?
S1 C2 H9A 108.8 . . ?
C1 C2 H9B 108.8 . . ?
S1 C2 H9B 108.8 . . ?
H9A C2 H9B 107.7 . . ?
N1 C10 C11 109.6(4) . . ?
N1 C10 H13A 109.8 . . ?
C11 C10 H13A 109.8 . . ?
N1 C10 H13B 109.8 . . ?
C11 C10 H13B 109.8 . . ?
H13A C10 H13B 108.2 . . ?
C3 C8 C7 118.7(5) . . ?
C3 C8 C9 122.5(5) . . ?
C7 C8 C9 118.8(5) . . ?
C6 C7 C8 120.5(6) . . ?
C6 C7 H6 119.7 . . ?
C8 C7 H6 119.7 . . ?
C24 C25 C20 121.2(6) . . ?
C24 C25 H32 119.4 . . ?
C20 C25 H32 119.4 . . ?
C14 C19 C18 120.4(6) . . ?
C14 C19 H34 119.8 . . ?
C18 C19 H34 119.8 . . ?
C14 C15 C16 119.9(6) . . ?
C14 C15 H38 120.0 . . ?
C16 C15 H38 120.0 . . ?
C29 C28 C27 119.2(6) . . ?
C29 C28 H24 120.4 . . ?
C27 C28 H24 120.4 . . ?
C23 C22 C21 120.7(7) . . ?
C23 C22 H29 119.7 . . ?
C21 C22 H29 119.7 . . ?
C5 C4 C3 119.9(6) . . ?
C5 C4 H3 120.1 . . ?
C3 C4 H3 120.1 . . ?
C17 C16 C15 120.2(6) . . ?
C17 C16 H37 119.9 . . ?
C15 C16 H37 119.9 . . ?
C12 C13 H17A 109.5 . . ?
C12 C13 H17B 109.5 . . ?
H17A C13 H17B 109.5 . . ?
C12 C13 H17C 109.5 . . ?
H17A C13 H17C 109.5 . . ?
H17B C13 H17C 109.5 . . ?
C28 C27 C26 122.4(5) . . ?
C28 C27 H25 118.8 . . ?
C26 C27 H25 118.8 . . ?
C30 C29 C28 119.7(6) . . ?
C30 C29 H23 120.1 . . ?
C28 C29 H23 120.1 . . ?
C17 C18 C19 120.8(6) . . ?
C17 C18 H35 119.6 . . ?
C19 C18 H35 119.6 . . ?
C22 C23 C24 120.0(6) . . ?
C22 C23 H30 120.0 . . ?
C24 C23 H30 120.0 . . ?
C6 C5 C4 119.7(6) . . ?
C6 C5 H4 120.1 . . ?
C4 C5 H4 120.1 . . ?
C5 C6 C7 120.7(6) . . ?
C5 C6 H5 119.6 . . ?
C7 C6 H5 119.6 . . ?
C23 C24 C25 119.7(7) . . ?
C23 C24 H31 120.2 . . ?
C25 C24 H31 120.2 . . ?
C18 C17 C16 119.8(6) . . ?
C18 C17 H36 120.1 . . ?
C16 C17 H36 120.1 . . ?
C30 C31 C26 119.7(6) . . ?
C30 C31 H21 120.2 . . ?
C26 C31 H21 120.2 . . ?
C2 C1 H10A 109.5 . . ?
C2 C1 H1 109.5 . . ?
H10A C1 H1 109.5 . . ?
C2 C1 H10C 109.5 . . ?
H10A C1 H10C 109.5 . . ?
H1 C1 H10C 109.5 . . ?
C29 C30 C31 121.4(6) . . ?
C29 C30 H22 119.3 . . ?
C31 C30 H22 119.3 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.102
