#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:11:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179279 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/99/4319999.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4319999
loop_
_publ_author_name
'Francesc Teixidor'
'Pilar Anglès'
'Clara Viñas'
'Raikko Kivekäs'
'Reijo Sillanpää'
_publ_contact_author
;
     Dr. Francesc Teixidor
     Institut de Ciència de Materials de Barcelona     
     C.S.C.I.
     Campus U.A.B.
     08193 Bellaterra
     Spain
;
_publ_contact_author_email       teixidor@icmab.es
_publ_contact_author_fax         '+ 34 3 5805729'
_publ_contact_author_phone       '+ 34 3 5801853'
_publ_section_title
;
 Comparative Study of NS₂(S-aryl) Pyridine-Based Dithia-Containing
 Ligands with Different Substituent Groups. Reactivity toward Cu(II) and
 Ru(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4010
_journal_page_last               4015
_journal_paper_doi               10.1021/ic000903t
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C41 H35 Cl2 N2 O6 P Ru S2, 2(C Cl4)'
_chemical_formula_sum            'C43 H35 Cl10 N2 O6 P Ru S2'
_chemical_formula_weight         1226.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.233(17)
_cell_angle_beta                 118.267(13)
_cell_angle_gamma                93.462(18)
_cell_formula_units_Z            2
_cell_length_a                   13.984(3)
_cell_length_b                   15.277(2)
_cell_length_c                   13.508(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      17.40
_cell_measurement_theta_min      10.67
_cell_volume                     2519.7(8)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 
1995)
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 
1995)
;
_computing_data_reduction
;
Texsan Process (Molecular Structure Corporation, 1989)
;
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC5S'
_diffrn_measurement_method       w\--2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1109
_diffrn_reflns_av_sigmaI/netI    0.3075
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9259
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_T_max  0.8890
_exptl_absorpt_correction_T_min  0.7016
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North, Phillips & Mathews 1968'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.848
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         8858
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.2682
_refine_ls_R_factor_obs          0.0816
_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)+(0.0831P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1697
_refine_ls_wR_factor_ref         0.2295
_reflns_number_gt                3624
_reflns_number_total             8858
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000903t_1.cif
_cod_data_source_block           runopy
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0831P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0831P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2519.7(7)
_cod_database_code               4319999
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.07421(9) 0.30548(7) 0.70623(8) 0.0302(3) Uani 1 d . . .
Cl1 Cl 0.0141(3) 0.44747(19) 0.7317(2) 0.0395(8) Uani 1 d . . .
Cl2 Cl 0.1527(3) 0.1769(2) 0.6723(3) 0.0436(9) Uani 1 d . . .
Cl3 Cl 0.5766(6) 0.2269(4) 0.7603(6) 0.169(3) Uani 1 d D . .
Cl4A Cl 0.6501(8) 0.0709(7) 0.8513(12) 0.132(5) Uani 0.59 d PD . .
Cl5A Cl 0.4875(9) 0.1438(8) 0.8889(9) 0.122(4) Uani 0.59 d PD . .
Cl6A Cl 0.4344(12) 0.0678(10) 0.6747(10) 0.184(8) Uani 0.59 d PD . .
Cl4B Cl 0.568(2) 0.1341(16) 0.9304(14) 0.218(12) Uani 0.41 d PDU . .
Cl5B Cl 0.3899(11) 0.1177(16) 0.718(2) 0.212(12) Uani 0.41 d PD . .
Cl6B Cl 0.576(2) 0.0388(7) 0.751(2) 0.219(13) Uani 0.41 d PD . .
Cl7 Cl 0.2802(4) 0.1233(3) 0.3187(4) 0.0905(15) Uani 1 d . . .
Cl8 Cl 0.2088(4) 0.2035(3) 0.4680(4) 0.0878(14) Uani 1 d . . .
Cl9 Cl 0.3701(4) 0.2972(3) 0.4322(4) 0.0990(16) Uani 1 d . . .
Cl10 Cl 0.1494(5) 0.2674(4) 0.2563(4) 0.116(2) Uani 1 d . . .
S1 S -0.0721(3) 0.3109(2) 0.5231(2) 0.0347(8) Uani 1 d . . .
S2 S 0.2296(3) 0.3552(2) 0.8770(3) 0.0398(8) Uani 1 d . . .
P P -0.0257(3) 0.2301(2) 0.7779(3) 0.0325(8) Uani 1 d . . .
O1 O -0.2952(9) 0.3006(6) 0.1542(8) 0.075(3) Uani 1 d . . .
O2 O -0.2572(10) 0.3683(7) 0.3213(8) 0.094(4) Uani 1 d . . .
O3 O 0.3072(9) 0.5294(7) 0.4267(10) 0.077(3) Uani 1 d . . .
O4 O 0.4466(9) 0.5406(7) 0.5918(9) 0.079(4) Uani 1 d . . .
O5 O 0.3004(9) 0.4500(7) 1.1584(9) 0.072(3) Uani 1 d . . .
O6 O 0.4257(9) 0.4837(8) 1.1051(8) 0.077(3) Uani 1 d . . .
N1 N 0.1670(8) 0.3713(6) 0.6413(8) 0.031(2) Uani 1 d . . .
N2 N 0.3532(10) 0.5131(8) 0.5227(11) 0.052(3) Uani 1 d . . .
C1 C -0.1363(11) 0.2134(8) 0.4212(10) 0.038(3) Uani 1 d . . .
C2 C -0.2167(10) 0.2189(9) 0.3100(10) 0.041(3) Uani 1 d . . .
C3 C -0.2706(12) 0.1420(9) 0.2385(12) 0.055(4) Uani 1 d D . .
H3 H -0.3276 0.1448 0.1662 0.066 Uiso 1 calc R . .
C4 C -0.2399(12) 0.0618(8) 0.2745(11) 0.065(5) Uani 1 d DU . .
H4 H -0.2725 0.0105 0.2246 0.078 Uiso 1 calc R . .
C5 C -0.1610(13) 0.0566(9) 0.3847(13) 0.062(4) Uani 1 d . . .
H5 H -0.1423 0.0018 0.4093 0.075 Uiso 1 calc R . .
C6 C -0.1097(11) 0.1327(8) 0.4584(10) 0.045(4) Uani 1 d . . .
H6 H -0.0574 0.1293 0.5328 0.054 Uiso 1 calc R . .
C7 C -0.0029(11) 0.3687(8) 0.4594(10) 0.051(4) Uani 1 d . . .
H7A H -0.0124 0.3312 0.3936 0.061 Uiso 1 calc R . .
H7B H -0.0389 0.4211 0.4327 0.061 Uiso 1 calc R . .
C8 C 0.1181(10) 0.3970(8) 0.5339(9) 0.035(3) Uani 1 d . . .
C9 C 0.1767(10) 0.4436(7) 0.4949(10) 0.035(3) Uani 1 d . . .
H9 H 0.1429 0.4601 0.4221 0.042 Uiso 1 calc R . .
C10 C 0.2852(12) 0.4658(8) 0.5642(11) 0.047(4) Uani 1 d . . .
C11 C 0.3385(10) 0.4396(8) 0.6731(10) 0.041(3) Uani 1 d . . .
H11 H 0.4133 0.4526 0.7203 0.049 Uiso 1 calc R . .
C12 C 0.2715(10) 0.3928(7) 0.7055(9) 0.031(3) Uani 1 d . . .
C13 C 0.3265(11) 0.3610(9) 0.8209(10) 0.048(4) Uani 1 d . . .
H13A H 0.3905 0.4013 0.8715 0.058 Uiso 1 calc R . .
H13B H 0.3497 0.3031 0.8152 0.058 Uiso 1 calc R . .
C14 C 0.3034(10) 0.2900(9) 0.9885(11) 0.043(3) Uani 1 d . . .
C15 C 0.3663(11) 0.3336(10) 1.0973(11) 0.051(4) Uani 1 d . . .
C16 C 0.4329(13) 0.2844(11) 1.1831(13) 0.072(5) Uani 1 d D . .
H16 H 0.4776 0.3138 1.2551 0.087 Uiso 1 calc R . .
C17 C 0.4353(14) 0.1956(11) 1.1662(13) 0.076(5) Uani 1 d D . .
H17 H 0.4787 0.1647 1.2256 0.091 Uiso 1 calc R . .
C18 C 0.3707(12) 0.1530(11) 1.0574(14) 0.066(4) Uani 1 d . . .
H18 H 0.3706 0.0925 1.0431 0.079 Uiso 1 calc R . .
C19 C 0.3062(11) 0.2004(9) 0.9700(12) 0.056(4) Uani 1 d . . .
H19 H 0.2641 0.1711 0.8975 0.068 Uiso 1 calc R . .
C20 C -0.2556(11) 0.3041(9) 0.2669(12) 0.051(4) Uani 1 d . . .
C21 C -0.3354(15) 0.3816(11) 0.1033(13) 0.090(6) Uani 1 d . . .
H21A H -0.3907 0.3991 0.1212 0.135 Uiso 1 calc R . .
H21B H -0.3656 0.3707 0.0227 0.135 Uiso 1 calc R . .
H21C H -0.2760 0.4278 0.1329 0.135 Uiso 1 calc R . .
C22 C 0.3696(14) 0.4288(10) 1.1215(11) 0.057(4) Uani 1 d . . .
C23 C 0.2959(16) 0.5441(10) 1.1817(15) 0.100(7) Uani 1 d . . .
H23A H 0.3662 0.5705 1.2400 0.151 Uiso 1 calc R . .
H23B H 0.2425 0.5517 1.2063 0.151 Uiso 1 calc R . .
H23C H 0.2761 0.5719 1.1142 0.151 Uiso 1 calc R . .
C24 C -0.0417(10) 0.2831(7) 0.8954(9) 0.035(3) Uani 1 d . . .
C25 C 0.0235(10) 0.3592(8) 0.9623(10) 0.038(3) Uani 1 d . . .
H25 H 0.0758 0.3857 0.9467 0.045 Uiso 1 calc R . .
C26 C 0.0112(11) 0.3955(8) 1.0509(10) 0.045(4) Uani 1 d . . .
H26 H 0.0563 0.4456 1.0960 0.054 Uiso 1 calc R . .
C27 C -0.0694(12) 0.3575(10) 1.0746(11) 0.057(4) Uani 1 d . . .
H27 H -0.0784 0.3828 1.1339 0.068 Uiso 1 calc R . .
C28 C -0.1344(12) 0.2822(9) 1.0081(11) 0.049(4) Uani 1 d . . .
H28 H -0.1863 0.2552 1.0239 0.059 Uiso 1 calc R . .
C29 C -0.1224(11) 0.2471(9) 0.9185(11) 0.048(4) Uani 1 d . . .
H29 H -0.1692 0.1981 0.8719 0.057 Uiso 1 calc R . .
C30 C -0.1683(10) 0.1975(8) 0.6731(10) 0.041(3) Uani 1 d D . .
C31 C -0.2329(11) 0.2659(9) 0.6222(11) 0.053(4) Uani 1 d D . .
H31 H -0.2034 0.3246 0.6466 0.063 Uiso 1 calc R . .
C32 C -0.3381(12) 0.2460(10) 0.5374(12) 0.067(5) Uani 1 d . . .
H32 H -0.3754 0.2917 0.4994 0.080 Uiso 1 calc R . .
C33 C -0.3910(13) 0.1632(10) 0.5059(13) 0.070(5) Uani 1 d . . .
H33 H -0.4642 0.1523 0.4515 0.084 Uiso 1 calc R . .
C34 C -0.3324(14) 0.0968(10) 0.5570(13) 0.079(5) Uani 1 d . . .
H34 H -0.3655 0.0389 0.5358 0.095 Uiso 1 calc R . .
C35 C -0.2251(11) 0.1136(9) 0.6397(12) 0.056(4) Uani 1 d . . .
H35 H -0.1888 0.0667 0.6750 0.067 Uiso 1 calc R . .
C36 C 0.0220(10) 0.1259(7) 0.8342(10) 0.038(3) Uani 1 d . . .
C37 C 0.0713(10) 0.1206(8) 0.9522(11) 0.042(3) Uani 1 d . . .
H37 H 0.0790 0.1692 1.0020 0.050 Uiso 1 calc R . .
C38 C 0.1081(13) 0.0412(11) 0.9917(13) 0.070(5) Uani 1 d . . .
H38 H 0.1406 0.0373 1.0691 0.084 Uiso 1 calc R . .
C39 C 0.0978(14) -0.0325(11) 0.9195(17) 0.083(6) Uani 1 d . . .
H39 H 0.1245 -0.0846 0.9477 0.100 Uiso 1 calc R . .
C40 C 0.0469(13) -0.0264(9) 0.8045(14) 0.060(4) Uani 1 d . . .
H40 H 0.0345 -0.0760 0.7540 0.072 Uiso 1 calc R . .
C41 C 0.0147(11) 0.0528(8) 0.7644(13) 0.053(4) Uani 1 d . . .
H41 H -0.0131 0.0570 0.6875 0.063 Uiso 1 calc R . .
C42 C 0.5355(11) 0.1312(9) 0.7944(12) 0.075(5) Uani 1 d D . .
C43 C 0.2505(13) 0.2215(11) 0.3671(13) 0.072(5) Uani 1 d . . .
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'
O O 0.0106 0.0060 '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'
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 Ru S2 81.5(3) . . ?
N1 Ru P 178.7(3) . . ?
S2 Ru P 98.36(12) . . ?
N1 Ru S1 83.4(3) . . ?
S2 Ru S1 158.28(11) . . ?
P Ru S1 97.09(12) . . ?
N1 Ru Cl2 83.5(3) . . ?
S2 Ru Cl2 93.28(12) . . ?
P Ru Cl2 95.16(12) . . ?
S1 Ru Cl2 100.45(12) . . ?
N1 Ru Cl1 87.5(3) . . ?
S2 Ru Cl1 84.49(12) . . ?
P Ru Cl1 93.82(12) . . ?
S1 Ru Cl1 79.32(11) . . ?
Cl2 Ru Cl1 170.97(12) . . ?
Cl6B Cl4A C42 66.0(6) . . ?
Cl6B Cl4A Cl4B 106.4(12) . . ?
C42 Cl4A Cl4B 49.6(7) . . ?
Cl4B Cl5A C42 70.4(12) . . ?
Cl4B Cl5A Cl5B 124.4(18) . . ?
C42 Cl5A Cl5B 56.0(7) . . ?
Cl5B Cl6A C42 70.8(9) . . ?
Cl5B Cl6A Cl6B 125.0(15) . . ?
C42 Cl6A Cl6B 57.3(7) . . ?
Cl5A Cl4B C42 74.5(12) . . ?
Cl5A Cl4B Cl4A 123.7(19) . . ?
C42 Cl4B Cl4A 53.8(8) . . ?
Cl6A Cl5B C42 66.3(10) . . ?
Cl6A Cl5B Cl5A 110.4(15) . . ?
C42 Cl5B Cl5A 52.5(8) . . ?
Cl4A Cl6B C42 70.3(8) . . ?
Cl4A Cl6B Cl6A 127.0(11) . . ?
C42 Cl6B Cl6A 58.0(9) . . ?
C7 S1 C1 100.7(6) . . ?
C7 S1 Ru 100.7(4) . . ?
C1 S1 Ru 122.4(4) . . ?
C14 S2 C13 97.3(6) . . ?
C14 S2 Ru 126.1(5) . . ?
C13 S2 Ru 96.9(4) . . ?
C30 P C36 103.0(6) . . ?
C30 P C24 100.6(6) . . ?
C36 P C24 99.6(5) . . ?
C30 P Ru 113.5(4) . . ?
C36 P Ru 116.6(4) . . ?
C24 P Ru 120.7(4) . . ?
C20 O1 C21 116.4(11) . . ?
C22 O5 C23 116.6(13) . . ?
C12 N1 C8 118.4(10) . . ?
C12 N1 Ru 120.0(8) . . ?
C8 N1 Ru 121.5(8) . . ?
O3 N2 O4 125.2(12) . . ?
O3 N2 C10 116.7(12) . . ?
O4 N2 C10 117.5(11) . . ?
C6 C1 C2 120.3(11) . . ?
C6 C1 S1 117.9(10) . . ?
C2 C1 S1 121.6(10) . . ?
C3 C2 C1 119.3(12) . . ?
C3 C2 C20 117.4(11) . . ?
C1 C2 C20 123.0(11) . . ?
C4 C3 C2 119.9(13) . . ?
C3 C4 C5 120.4(12) . . ?
C6 C5 C4 120.1(13) . . ?
C1 C6 C5 119.7(12) . . ?
C8 C7 S1 116.7(8) . . ?
C9 C8 N1 121.4(11) . . ?
C9 C8 C7 121.1(10) . . ?
N1 C8 C7 117.5(11) . . ?
C10 C9 C8 118.8(11) . . ?
C9 C10 C11 121.7(12) . . ?
C9 C10 N2 120.4(11) . . ?
C11 C10 N2 117.7(13) . . ?
C12 C11 C10 115.2(11) . . ?
N1 C12 C11 124.5(11) . . ?
N1 C12 C13 118.7(11) . . ?
C11 C12 C13 116.7(11) . . ?
C12 C13 S2 109.1(9) . . ?
C19 C14 C15 119.2(12) . . ?
C19 C14 S2 123.0(11) . . ?
C15 C14 S2 117.7(11) . . ?
C14 C15 C16 118.0(15) . . ?
C14 C15 C22 121.7(12) . . ?
C16 C15 C22 120.1(13) . . ?
C17 C16 C15 123.3(15) . . ?
C16 C17 C18 117.8(14) . . ?
C19 C18 C17 120.2(15) . . ?
C14 C19 C18 121.4(15) . . ?
O2 C20 O1 121.5(14) . . ?
O2 C20 C2 126.3(13) . . ?
O1 C20 C2 112.2(12) . . ?
O6 C22 O5 122.9(15) . . ?
O6 C22 C15 124.2(17) . . ?
O5 C22 C15 112.9(14) . . ?
C25 C24 C29 118.2(11) . . ?
C25 C24 P 122.0(10) . . ?
C29 C24 P 119.8(9) . . ?
C26 C25 C24 120.4(12) . . ?
C25 C26 C27 120.7(12) . . ?
C28 C27 C26 118.9(12) . . ?
C29 C28 C27 119.9(13) . . ?
C28 C29 C24 121.8(12) . . ?
C35 C30 C31 114.4(12) . . ?
C35 C30 P 128.4(10) . . ?
C31 C30 P 117.1(10) . . ?
C32 C31 C30 120.3(13) . . ?
C33 C32 C31 123.4(14) . . ?
C32 C33 C34 117.1(15) . . ?
C33 C34 C35 121.2(14) . . ?
C34 C35 C30 123.1(14) . . ?
C41 C36 C37 118.4(12) . . ?
C41 C36 P 121.4(10) . . ?
C37 C36 P 120.2(9) . . ?
C38 C37 C36 118.5(13) . . ?
C39 C38 C37 122.1(14) . . ?
C40 C39 C38 118.3(14) . . ?
C41 C40 C39 120.2(15) . . ?
C36 C41 C40 122.2(14) . . ?
Cl4B C42 Cl5A 35.1(9) . . ?
Cl4B C42 Cl3 114.0(11) . . ?
Cl5A C42 Cl3 115.6(8) . . ?
Cl4B C42 Cl6B 111.1(14) . . ?
Cl5A C42 Cl6B 129.3(12) . . ?
Cl3 C42 Cl6B 113.5(10) . . ?
Cl4B C42 Cl6A 131.5(14) . . ?
Cl5A C42 Cl6A 107.2(10) . . ?
Cl3 C42 Cl6A 110.8(9) . . ?
Cl6B C42 Cl6A 64.7(12) . . ?
Cl4B C42 Cl4A 76.7(12) . . ?
Cl5A C42 Cl4A 108.9(10) . . ?
Cl3 C42 Cl4A 106.6(8) . . ?
Cl6B C42 Cl4A 43.6(9) . . ?
Cl6A C42 Cl4A 107.4(10) . . ?
Cl4B C42 Cl5B 105.4(15) . . ?
Cl5A C42 Cl5B 71.5(11) . . ?
Cl3 C42 Cl5B 106.5(9) . . ?
Cl6B C42 Cl5B 105.6(15) . . ?
Cl6A C42 Cl5B 42.9(9) . . ?
Cl4A C42 Cl5B 142.3(12) . . ?
Cl10 C43 Cl7 111.0(9) . . ?
Cl10 C43 Cl8 109.4(9) . . ?
Cl7 C43 Cl8 110.7(9) . . ?
Cl10 C43 Cl9 108.8(9) . . ?
Cl7 C43 Cl9 108.9(9) . . ?
Cl8 C43 Cl9 108.1(9) . . ?
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
Ru N1 2.125(9) . ?
Ru S2 2.326(3) . ?
Ru P 2.337(3) . ?
Ru S1 2.360(3) . ?
Ru Cl2 2.424(3) . ?
Ru Cl1 2.432(3) . ?
Cl3 C42 1.712(16) . ?
Cl4A Cl6B 1.29(3) . ?
Cl4A C42 1.767(9) . ?
Cl4A Cl4B 2.13(3) . ?
Cl5A Cl4B 1.02(2) . ?
Cl5A C42 1.706(18) . ?
Cl5A Cl5B 2.04(3) . ?
Cl6A Cl5B 1.28(3) . ?
Cl6A C42 1.729(16) . ?
Cl6A Cl6B 1.84(3) . ?
Cl4B C42 1.67(2) . ?
Cl5B C42 1.784(19) . ?
Cl6B C42 1.715(9) . ?
Cl7 C43 1.744(16) . ?
Cl8 C43 1.751(17) . ?
Cl9 C43 1.769(17) . ?
Cl10 C43 1.733(16) . ?
S1 C7 1.804(13) . ?
S1 C1 1.812(11) . ?
S2 C14 1.789(12) . ?
S2 C13 1.841(12) . ?
P C30 1.825(13) . ?
P C36 1.840(12) . ?
P C24 1.843(12) . ?
O1 C20 1.347(15) . ?
O1 C21 1.471(15) . ?
O2 C20 1.189(15) . ?
O3 N2 1.198(13) . ?
O4 N2 1.214(13) . ?
O5 C22 1.327(18) . ?
O5 C23 1.460(17) . ?
O6 C22 1.218(16) . ?
N1 C12 1.302(14) . ?
N1 C8 1.379(13) . ?
N2 C10 1.491(16) . ?
C1 C6 1.371(16) . ?
C1 C2 1.399(16) . ?
C2 C3 1.384(16) . ?
C2 C20 1.492(18) . ?
C3 C4 1.369(13) . ?
C4 C5 1.383(18) . ?
C5 C6 1.382(16) . ?
C7 C8 1.516(17) . ?
C8 C9 1.359(15) . ?
C9 C10 1.356(17) . ?
C10 C11 1.402(16) . ?
C11 C12 1.390(15) . ?
C12 C13 1.509(15) . ?
C14 C19 1.379(17) . ?
C14 C15 1.392(17) . ?
C15 C16 1.401(18) . ?
C15 C22 1.46(2) . ?
C16 C17 1.364(15) . ?
C17 C18 1.39(2) . ?
C18 C19 1.389(17) . ?
C24 C25 1.392(16) . ?
C24 C29 1.398(16) . ?
C25 C26 1.371(16) . ?
C26 C27 1.413(18) . ?
C27 C28 1.380(18) . ?
C28 C29 1.373(16) . ?
C30 C35 1.388(17) . ?
C30 C31 1.419(13) . ?
C31 C32 1.366(18) . ?
C32 C33 1.357(18) . ?
C33 C34 1.358(19) . ?
C34 C35 1.375(19) . ?
C36 C41 1.372(16) . ?
C36 C37 1.417(16) . ?
C37 C38 1.390(17) . ?
C38 C39 1.39(2) . ?
C39 C40 1.38(2) . ?
C40 C41 1.376(16) . ?
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
Cl5B Cl5A Cl4B C42 15.8(17) . . . . ?
C42 Cl5A Cl4B Cl4A -22.6(13) . . . . ?
Cl5B Cl5A Cl4B Cl4A -7(3) . . . . ?
Cl6B Cl4A Cl4B Cl5A -9(2) . . . . ?
C42 Cl4A Cl4B Cl5A 27.4(17) . . . . ?
Cl6B Cl4A Cl4B C42 -36.2(12) . . . . ?
Cl6B Cl6A Cl5B C42 19.7(14) . . . . ?
C42 Cl6A Cl5B Cl5A -29.1(9) . . . . ?
Cl6B Cl6A Cl5B Cl5A -9.4(19) . . . . ?
Cl4B Cl5A Cl5B Cl6A 16(2) . . . . ?
C42 Cl5A Cl5B Cl6A 34.2(10) . . . . ?
Cl4B Cl5A Cl5B C42 -18(2) . . . . ?
Cl4B Cl4A Cl6B C42 29.5(10) . . . . ?
C42 Cl4A Cl6B Cl6A -13.4(13) . . . . ?
Cl4B Cl4A Cl6B Cl6A 16.1(18) . . . . ?
Cl5B Cl6A Cl6B Cl4A -7(3) . . . . ?
C42 Cl6A Cl6B Cl4A 14.9(15) . . . . ?
Cl5B Cl6A Cl6B C42 -22.3(16) . . . . ?
N1 Ru S1 C7 -1.3(5) . . . . ?
S2 Ru S1 C7 44.9(6) . . . . ?
P Ru S1 C7 180.0(5) . . . . ?
Cl2 Ru S1 C7 -83.4(5) . . . . ?
Cl1 Ru S1 C7 87.4(5) . . . . ?
N1 Ru S1 C1 108.8(5) . . . . ?
S2 Ru S1 C1 155.0(5) . . . . ?
P Ru S1 C1 -69.9(5) . . . . ?
Cl2 Ru S1 C1 26.7(5) . . . . ?
Cl1 Ru S1 C1 -162.5(5) . . . . ?
N1 Ru S2 C14 -130.5(6) . . . . ?
P Ru S2 C14 48.1(6) . . . . ?
S1 Ru S2 C14 -177.0(6) . . . . ?
Cl2 Ru S2 C14 -47.6(6) . . . . ?
Cl1 Ru S2 C14 141.2(6) . . . . ?
N1 Ru S2 C13 -26.2(5) . . . . ?
P Ru S2 C13 152.4(4) . . . . ?
S1 Ru S2 C13 -72.7(6) . . . . ?
Cl2 Ru S2 C13 56.7(4) . . . . ?
Cl1 Ru S2 C13 -114.5(4) . . . . ?
N1 Ru P C30 -108(12) . . . . ?
S2 Ru P C30 168.4(4) . . . . ?
S1 Ru P C30 3.7(4) . . . . ?
Cl2 Ru P C30 -97.5(4) . . . . ?
Cl1 Ru P C30 83.4(4) . . . . ?
N1 Ru P C36 12(12) . . . . ?
S2 Ru P C36 -72.0(5) . . . . ?
S1 Ru P C36 123.3(5) . . . . ?
Cl2 Ru P C36 22.1(5) . . . . ?
Cl1 Ru P C36 -157.0(5) . . . . ?
N1 Ru P C24 132(12) . . . . ?
S2 Ru P C24 48.9(5) . . . . ?
S1 Ru P C24 -115.8(5) . . . . ?
Cl2 Ru P C24 143.0(5) . . . . ?
Cl1 Ru P C24 -36.1(5) . . . . ?
S2 Ru N1 C12 15.8(8) . . . . ?
P Ru N1 C12 -68(12) . . . . ?
S1 Ru N1 C12 -179.8(9) . . . . ?
Cl2 Ru N1 C12 -78.5(9) . . . . ?
Cl1 Ru N1 C12 100.6(9) . . . . ?
S2 Ru N1 C8 -160.3(9) . . . . ?
P Ru N1 C8 116(12) . . . . ?
S1 Ru N1 C8 4.0(8) . . . . ?
Cl2 Ru N1 C8 105.4(8) . . . . ?
Cl1 Ru N1 C8 -75.5(8) . . . . ?
C7 S1 C1 C6 120.3(11) . . . . ?
Ru S1 C1 C6 10.2(12) . . . . ?
C7 S1 C1 C2 -64.4(12) . . . . ?
Ru S1 C1 C2 -174.5(8) . . . . ?
C6 C1 C2 C3 1(2) . . . . ?
S1 C1 C2 C3 -173.9(10) . . . . ?
C6 C1 C2 C20 175.1(13) . . . . ?
S1 C1 C2 C20 -0.1(18) . . . . ?
C1 C2 C3 C4 -4(2) . . . . ?
C20 C2 C3 C4 -178.6(14) . . . . ?
C2 C3 C4 C5 5(2) . . . . ?
C3 C4 C5 C6 -2(3) . . . . ?
C2 C1 C6 C5 1(2) . . . . ?
S1 C1 C6 C5 176.8(11) . . . . ?
C4 C5 C6 C1 -1(2) . . . . ?
C1 S1 C7 C8 -127.2(10) . . . . ?
Ru S1 C7 C8 -1.0(10) . . . . ?
C12 N1 C8 C9 -0.1(17) . . . . ?
Ru N1 C8 C9 176.1(9) . . . . ?
C12 N1 C8 C7 178.1(11) . . . . ?
Ru N1 C8 C7 -5.7(14) . . . . ?
S1 C7 C8 C9 -177.7(10) . . . . ?
S1 C7 C8 N1 4.2(15) . . . . ?
N1 C8 C9 C10 -0.6(19) . . . . ?
C7 C8 C9 C10 -178.7(11) . . . . ?
C8 C9 C10 C11 2(2) . . . . ?
C8 C9 C10 N2 177.0(11) . . . . ?
O3 N2 C10 C9 0(2) . . . . ?
O4 N2 C10 C9 171.3(12) . . . . ?
O3 N2 C10 C11 175.0(12) . . . . ?
O4 N2 C10 C11 -13.4(19) . . . . ?
C9 C10 C11 C12 -2.3(19) . . . . ?
N2 C10 C11 C12 -177.6(11) . . . . ?
C8 N1 C12 C11 -0.5(18) . . . . ?
Ru N1 C12 C11 -176.8(9) . . . . ?
C8 N1 C12 C13 -177.0(10) . . . . ?
Ru N1 C12 C13 6.8(14) . . . . ?
C10 C11 C12 N1 1.7(19) . . . . ?
C10 C11 C12 C13 178.2(11) . . . . ?
N1 C12 C13 S2 -32.5(14) . . . . ?
C11 C12 C13 S2 150.7(10) . . . . ?
C14 S2 C13 C12 165.3(9) . . . . ?
Ru S2 C13 C12 37.4(9) . . . . ?
C13 S2 C14 C19 -76.1(12) . . . . ?
Ru S2 C14 C19 28.0(14) . . . . ?
C13 S2 C14 C15 99.4(11) . . . . ?
Ru S2 C14 C15 -156.4(8) . . . . ?
C19 C14 C15 C16 2(2) . . . . ?
S2 C14 C15 C16 -173.8(11) . . . . ?
C19 C14 C15 C22 178.0(14) . . . . ?
S2 C14 C15 C22 2.2(19) . . . . ?
C14 C15 C16 C17 -3(2) . . . . ?
C22 C15 C16 C17 -179.0(16) . . . . ?
C15 C16 C17 C18 2(3) . . . . ?
C16 C17 C18 C19 0(2) . . . . ?
C15 C14 C19 C18 0(2) . . . . ?
S2 C14 C19 C18 175.3(11) . . . . ?
C17 C18 C19 C14 -1(2) . . . . ?
C21 O1 C20 O2 3(2) . . . . ?
C21 O1 C20 C2 -179.7(12) . . . . ?
C3 C2 C20 O2 145.2(16) . . . . ?
C1 C2 C20 O2 -29(2) . . . . ?
C3 C2 C20 O1 -32.0(18) . . . . ?
C1 C2 C20 O1 154.1(12) . . . . ?
C23 O5 C22 O6 -1(2) . . . . ?
C23 O5 C22 C15 -178.3(12) . . . . ?
C14 C15 C22 O6 -81(2) . . . . ?
C16 C15 C22 O6 94.9(18) . . . . ?
C14 C15 C22 O5 95.8(16) . . . . ?
C16 C15 C22 O5 -88.3(17) . . . . ?
C30 P C24 C25 -140.9(10) . . . . ?
C36 P C24 C25 113.8(10) . . . . ?
Ru P C24 C25 -15.1(12) . . . . ?
C30 P C24 C29 38.3(11) . . . . ?
C36 P C24 C29 -67.0(11) . . . . ?
Ru P C24 C29 164.1(8) . . . . ?
C29 C24 C25 C26 2.5(18) . . . . ?
P C24 C25 C26 -178.3(9) . . . . ?
C24 C25 C26 C27 -1.4(19) . . . . ?
C25 C26 C27 C28 1(2) . . . . ?
C26 C27 C28 C29 -2(2) . . . . ?
C27 C28 C29 C24 3(2) . . . . ?
C25 C24 C29 C28 -3.5(19) . . . . ?
P C24 C29 C28 177.3(10) . . . . ?
C36 P C30 C35 -3.2(13) . . . . ?
C24 P C30 C35 -105.7(12) . . . . ?
Ru P C30 C35 123.8(12) . . . . ?
C36 P C30 C31 173.2(10) . . . . ?
C24 P C30 C31 70.6(11) . . . . ?
Ru P C30 C31 -59.8(11) . . . . ?
C35 C30 C31 C32 -8(2) . . . . ?
P C30 C31 C32 175.4(11) . . . . ?
C30 C31 C32 C33 8(2) . . . . ?
C31 C32 C33 C34 -5(3) . . . . ?
C32 C33 C34 C35 2(3) . . . . ?
C33 C34 C35 C30 -3(3) . . . . ?
C31 C30 C35 C34 5(2) . . . . ?
P C30 C35 C34 -178.1(13) . . . . ?
C30 P C36 C41 56.8(12) . . . . ?
C24 P C36 C41 160.1(11) . . . . ?
Ru P C36 C41 -68.3(12) . . . . ?
C30 P C36 C37 -125.6(11) . . . . ?
C24 P C36 C37 -22.3(11) . . . . ?
Ru P C36 C37 109.3(10) . . . . ?
C41 C36 C37 C38 -1.2(19) . . . . ?
P C36 C37 C38 -178.9(11) . . . . ?
C36 C37 C38 C39 0(2) . . . . ?
C37 C38 C39 C40 -2(3) . . . . ?
C38 C39 C40 C41 5(2) . . . . ?
C37 C36 C41 C40 4(2) . . . . ?
P C36 C41 C40 -178.1(11) . . . . ?
C39 C40 C41 C36 -6(2) . . . . ?
Cl4A Cl4B C42 Cl5A 156.6(18) . . . . ?
Cl5A Cl4B C42 Cl3 100.9(16) . . . . ?
Cl4A Cl4B C42 Cl3 -102.4(10) . . . . ?
Cl5A Cl4B C42 Cl6B -129(2) . . . . ?
Cl4A Cl4B C42 Cl6B 27.3(11) . . . . ?
Cl5A Cl4B C42 Cl6A -55(2) . . . . ?
Cl4A Cl4B C42 Cl6A 101.6(15) . . . . ?
Cl5A Cl4B C42 Cl4A -156.6(18) . . . . ?
Cl5A Cl4B C42 Cl5B -16(2) . . . . ?
Cl4A Cl4B C42 Cl5B 141.1(13) . . . . ?
Cl5B Cl5A C42 Cl4B -164(2) . . . . ?
Cl4B Cl5A C42 Cl3 -95.8(18) . . . . ?
Cl5B Cl5A C42 Cl3 99.9(11) . . . . ?
Cl4B Cl5A C42 Cl6B 69(2) . . . . ?
Cl5B Cl5A C42 Cl6B -95.2(19) . . . . ?
Cl4B Cl5A C42 Cl6A 140.0(19) . . . . ?
Cl5B Cl5A C42 Cl6A -24.2(10) . . . . ?
Cl4B Cl5A C42 Cl4A 24.1(19) . . . . ?
Cl5B Cl5A C42 Cl4A -140.1(13) . . . . ?
Cl4B Cl5A C42 Cl5B 164(2) . . . . ?
Cl4A Cl6B C42 Cl4B -40.3(16) . . . . ?
Cl6A Cl6B C42 Cl4B 127.1(15) . . . . ?
Cl4A Cl6B C42 Cl5A -75.4(19) . . . . ?
Cl6A Cl6B C42 Cl5A 92.0(16) . . . . ?
Cl4A Cl6B C42 Cl3 89.7(11) . . . . ?
Cl6A Cl6B C42 Cl3 -102.9(11) . . . . ?
Cl4A Cl6B C42 Cl6A -167.4(14) . . . . ?
Cl6A Cl6B C42 Cl4A 167.4(14) . . . . ?
Cl4A Cl6B C42 Cl5B -154.0(15) . . . . ?
Cl6A Cl6B C42 Cl5B 13.4(11) . . . . ?
Cl5B Cl6A C42 Cl4B 64(2) . . . . ?
Cl6B Cl6A C42 Cl4B -96.5(18) . . . . ?
Cl5B Cl6A C42 Cl5A 34.8(14) . . . . ?
Cl6B Cl6A C42 Cl5A -126.0(12) . . . . ?
Cl5B Cl6A C42 Cl3 -92.2(13) . . . . ?
Cl6B Cl6A C42 Cl3 107.0(10) . . . . ?
Cl5B Cl6A C42 Cl6B 160.8(16) . . . . ?
Cl5B Cl6A C42 Cl4A 151.8(16) . . . . ?
Cl6B Cl6A C42 Cl4A -9.1(10) . . . . ?
Cl6B Cl6A C42 Cl5B -160.8(16) . . . . ?
Cl6B Cl4A C42 Cl4B 141.7(15) . . . . ?
Cl6B Cl4A C42 Cl5A 127.7(15) . . . . ?
Cl4B Cl4A C42 Cl5A -13.9(11) . . . . ?
Cl6B Cl4A C42 Cl3 -106.9(11) . . . . ?
Cl4B Cl4A C42 Cl3 111.4(12) . . . . ?
Cl4B Cl4A C42 Cl6B -141.7(15) . . . . ?
Cl6B Cl4A C42 Cl6A 11.9(14) . . . . ?
Cl4B Cl4A C42 Cl6A -129.7(15) . . . . ?
Cl6B Cl4A C42 Cl5B 44(3) . . . . ?
Cl4B Cl4A C42 Cl5B -98(3) . . . . ?
Cl6A Cl5B C42 Cl4B -135.6(15) . . . . ?
Cl5A Cl5B C42 Cl4B 9.3(12) . . . . ?
Cl6A Cl5B C42 Cl5A -144.9(14) . . . . ?
Cl6A Cl5B C42 Cl3 103.0(13) . . . . ?
Cl5A Cl5B C42 Cl3 -112.1(9) . . . . ?
Cl6A Cl5B C42 Cl6B -18.0(16) . . . . ?
Cl5A Cl5B C42 Cl6B 126.9(13) . . . . ?
Cl5A Cl5B C42 Cl6A 144.9(14) . . . . ?
Cl6A Cl5B C42 Cl4A -48(3) . . . . ?
Cl5A Cl5B C42 Cl4A 97(2) . . . . ?
