#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/12/7011254.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_7011254
loop_
_publ_author_name
'Christopher J. Adams'
_publ_section_title
;
 Synthesis and reactions of dimethyltin dithiooxalate: a convenient
 dithiooxalate transfer reagent
;
_journal_issue                   7
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1545
_journal_page_last               1550
_journal_paper_doi               10.1039/b109520j
_journal_year                    2002
_chemical_formula_sum            'C36.5 H39 Cl N2 O3.5 P Ru S3'
_chemical_formula_weight         825.37
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.87(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.182(5)
_cell_length_b                   11.229(2)
_cell_length_c                   38.208(10)
_cell_measurement_reflns_used    76
_cell_measurement_temperature    173(2)
_cell_volume                     7214(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_sigmaI/netI    0.1151
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            45958
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Block
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         16462
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0529P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                9375
_reflns_number_total             16462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b109520j.txt
_cod_data_source_block           compound5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C36.50 H39 Cl N2 O3.50 P Ru S3'
_cod_database_code               7011254
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 -0.32644(2) 2.05670(3) 0.300123(9) 0.01847(10) Uani 1 1 d . . .
N1 N -0.2280(2) 2.0449(4) 0.34350(9) 0.0218(9) Uani 1 1 d . . .
C1 C -0.1759(3) 2.1332(5) 0.35662(12) 0.0267(12) Uani 1 1 d . . .
H1A H -0.1828 2.2092 0.3454 0.032 Uiso 1 1 calc R . .
C2 C -0.1137(3) 2.1176(5) 0.38536(12) 0.0285(12) Uani 1 1 d . . .
H2A H -0.0789 2.1820 0.3935 0.034 Uiso 1 1 calc R . .
C3 C -0.1017(3) 2.0082(4) 0.40237(12) 0.0233(11) Uani 1 1 d . . .
C4 C -0.1565(3) 1.9182(4) 0.38964(12) 0.0235(11) Uani 1 1 d . . .
H4A H -0.1510 1.8422 0.4008 0.028 Uiso 1 1 calc R . .
C5 C -0.2179(3) 1.9387(4) 0.36125(11) 0.0197(10) Uani 1 1 d . . .
C6 C -0.0336(3) 1.9875(5) 0.43375(13) 0.0363(14) Uani 1 1 d . . .
H6A H -0.0350 1.9049 0.4419 0.054 Uiso 1 1 calc R . .
H6B H -0.0386 2.0417 0.4533 0.054 Uiso 1 1 calc R . .
H6C H 0.0169 2.0023 0.4264 0.054 Uiso 1 1 calc R . .
N2 N -0.3332(2) 1.8798(3) 0.31786(9) 0.0180(8) Uani 1 1 d . . .
C7 C -0.3893(3) 1.7998(4) 0.30462(13) 0.0258(11) Uani 1 1 d . . .
H7A H -0.4280 1.8212 0.2841 0.031 Uiso 1 1 calc R . .
C8 C -0.3944(3) 1.6883(4) 0.31902(13) 0.0278(12) Uani 1 1 d . . .
H8A H -0.4358 1.6354 0.3085 0.033 Uiso 1 1 calc R . .
C9 C -0.3381(3) 1.6535(4) 0.34920(12) 0.0258(11) Uani 1 1 d . . .
C10 C -0.2800(3) 1.7360(4) 0.36280(12) 0.0247(11) Uani 1 1 d . . .
H10A H -0.2405 1.7160 0.3832 0.030 Uiso 1 1 calc R . .
C11 C -0.2781(3) 1.8473(4) 0.34727(11) 0.0194(10) Uani 1 1 d . . .
C12 C -0.3400(3) 1.5322(4) 0.36541(14) 0.0354(13) Uani 1 1 d . . .
H12A H -0.3848 1.4868 0.3517 0.053 Uiso 1 1 calc R . .
H12B H -0.3462 1.5401 0.3902 0.053 Uiso 1 1 calc R . .
H12C H -0.2902 1.4904 0.3649 0.053 Uiso 1 1 calc R . .
S1 S -0.32381(7) 2.25355(11) 0.28626(3) 0.0242(3) Uani 1 1 d . . .
O1 O -0.25811(19) 2.3291(3) 0.30585(9) 0.0318(9) Uani 1 1 d . . .
C13 C -0.3294(3) 2.2813(5) 0.23956(12) 0.0329(13) Uani 1 1 d . . .
H13A H -0.3278 2.3673 0.2354 0.049 Uiso 1 1 calc R . .
H13B H -0.3792 2.2485 0.2257 0.049 Uiso 1 1 calc R . .
H13C H -0.2843 2.2431 0.2320 0.049 Uiso 1 1 calc R . .
C14 C -0.4124(3) 2.3333(5) 0.28970(14) 0.0333(13) Uani 1 1 d . . .
H14A H -0.4067 2.4171 0.2834 0.050 Uiso 1 1 calc R . .
H14B H -0.4207 2.3280 0.3143 0.050 Uiso 1 1 calc R . .
H14C H -0.4580 2.2985 0.2733 0.050 Uiso 1 1 calc R . .
S2 S -0.44936(7) 2.04819(11) 0.25846(3) 0.0242(3) Uani 1 1 d . . .
S3 S -0.40301(8) 2.10162(12) 0.34398(3) 0.0275(3) Uani 1 1 d . . .
C15 C -0.5241(3) 2.0682(4) 0.28247(13) 0.0261(11) Uani 1 1 d . . .
C16 C -0.5026(3) 2.0856(4) 0.32339(13) 0.0293(12) Uani 1 1 d . . .
O2 O -0.5944(2) 2.0657(3) 0.26797(9) 0.0392(9) Uani 1 1 d . . .
O3 O -0.5565(2) 2.0923(4) 0.33968(10) 0.0465(11) Uani 1 1 d . . .
P1 P -0.25013(7) 1.98916(12) 0.25920(3) 0.0213(3) Uani 1 1 d . . .
C1A C -0.3023(3) 1.9837(4) 0.21198(12) 0.0255(11) Uani 1 1 d . . .
C1B C -0.3694(3) 1.9103(5) 0.20187(13) 0.0280(12) Uani 1 1 d . . .
H1BA H -0.3871 1.8630 0.2193 0.034 Uiso 1 1 calc R . .
C1C C -0.4102(3) 1.9068(5) 0.16624(14) 0.0346(13) Uani 1 1 d . . .
H1CA H -0.4549 1.8557 0.1595 0.041 Uiso 1 1 calc R . .
C1D C -0.3863(3) 1.9766(5) 0.14080(14) 0.0385(15) Uani 1 1 d . . .
H1DA H -0.4143 1.9739 0.1166 0.046 Uiso 1 1 calc R . .
C1E C -0.3211(3) 2.0509(5) 0.15070(13) 0.0380(14) Uani 1 1 d . . .
H1EA H -0.3049 2.1003 0.1333 0.046 Uiso 1 1 calc R . .
C1F C -0.2793(3) 2.0535(5) 0.18588(13) 0.0321(12) Uani 1 1 d . . .
H1FA H -0.2342 2.1040 0.1922 0.039 Uiso 1 1 calc R . .
C1G C -0.1557(3) 2.0617(4) 0.25581(12) 0.0254(11) Uani 1 1 d . . .
C1H C -0.1315(3) 2.1673(5) 0.27306(13) 0.0295(12) Uani 1 1 d . . .
H1HA H -0.1639 2.2039 0.2874 0.035 Uiso 1 1 calc R . .
C1I C -0.0600(3) 2.2214(5) 0.26984(14) 0.0392(14) Uani 1 1 d . . .
H1IA H -0.0443 2.2945 0.2817 0.047 Uiso 1 1 calc R . .
C1J C -0.0125(3) 2.1688(5) 0.24951(14) 0.0389(14) Uani 1 1 d . . .
H1JA H 0.0362 2.2051 0.2473 0.047 Uiso 1 1 calc R . .
C1K C -0.0359(3) 2.0630(5) 0.23223(14) 0.0376(14) Uani 1 1 d . . .
H1KA H -0.0033 2.0272 0.2179 0.045 Uiso 1 1 calc R . .
C1L C -0.1061(3) 2.0082(5) 0.23553(14) 0.0340(13) Uani 1 1 d . . .
H1LA H -0.1207 1.9342 0.2240 0.041 Uiso 1 1 calc R . .
C1M C -0.2123(3) 1.8373(4) 0.27023(12) 0.0235(11) Uani 1 1 d . . .
C1N C -0.1456(3) 1.8272(5) 0.29845(12) 0.0290(12) Uani 1 1 d . . .
H1NA H -0.1189 1.8970 0.3086 0.035 Uiso 1 1 calc R . .
C1O C -0.1183(3) 1.7154(5) 0.31160(14) 0.0335(13) Uani 1 1 d . . .
H1OA H -0.0734 1.7094 0.3307 0.040 Uiso 1 1 calc R . .
C1P C -0.1563(3) 1.6145(5) 0.29699(15) 0.0398(14) Uani 1 1 d . . .
H1PA H -0.1380 1.5386 0.3062 0.048 Uiso 1 1 calc R . .
C1Q C -0.2208(3) 1.6224(5) 0.26919(15) 0.0398(14) Uani 1 1 d . . .
H1QA H -0.2464 1.5520 0.2589 0.048 Uiso 1 1 calc R . .
C1R C -0.2492(3) 1.7342(5) 0.25588(14) 0.0318(12) Uani 1 1 d . . .
H1RA H -0.2942 1.7389 0.2368 0.038 Uiso 1 1 calc R . .
Ru2 Ru 0.23278(2) 2.26043(3) 0.494983(10) 0.01767(10) Uani 1 1 d . . .
N3 N 0.3359(2) 2.2480(3) 0.53642(9) 0.0193(8) Uani 1 1 d . . .
C17 C 0.3891(3) 2.3349(4) 0.54825(12) 0.0247(11) Uani 1 1 d . . .
H17A H 0.3819 2.4104 0.5368 0.030 Uiso 1 1 calc R . .
C18 C 0.4530(3) 2.3195(5) 0.57601(13) 0.0304(12) Uani 1 1 d . . .
H18A H 0.4886 2.3839 0.5831 0.037 Uiso 1 1 calc R . .
C19 C 0.4665(3) 2.2112(5) 0.59403(13) 0.0312(13) Uani 1 1 d . . .
C20 C 0.4102(3) 2.1239(4) 0.58275(12) 0.0262(11) Uani 1 1 d . . .
H20A H 0.4153 2.0491 0.5946 0.031 Uiso 1 1 calc R . .
C21 C 0.3466(3) 2.1429(4) 0.55460(12) 0.0219(11) Uani 1 1 d . . .
C22 C 0.5362(3) 2.1920(5) 0.62368(14) 0.0442(16) Uani 1 1 d . . .
H22A H 0.5348 2.1107 0.6329 0.066 Uiso 1 1 calc R . .
H22B H 0.5345 2.2490 0.6429 0.066 Uiso 1 1 calc R . .
H22C H 0.5853 2.2035 0.6148 0.066 Uiso 1 1 calc R . .
N4 N 0.2279(2) 2.0845(3) 0.51369(9) 0.0184(8) Uani 1 1 d . . .
C23 C 0.1729(3) 2.0016(4) 0.50031(12) 0.0240(11) Uani 1 1 d . . .
H23A H 0.1324 2.0222 0.4803 0.029 Uiso 1 1 calc R . .
C24 C 0.1727(3) 1.8881(4) 0.51426(13) 0.0258(11) Uani 1 1 d . . .
H24A H 0.1329 1.8327 0.5037 0.031 Uiso 1 1 calc R . .
C25 C 0.2303(3) 1.8548(4) 0.54361(12) 0.0231(11) Uani 1 1 d . . .
C26 C 0.2869(3) 1.9393(4) 0.55735(12) 0.0233(11) Uani 1 1 d . . .
H26A H 0.3273 1.9201 0.5775 0.028 Uiso 1 1 calc R . .
C27 C 0.2857(3) 2.0522(4) 0.54213(11) 0.0195(10) Uani 1 1 d . . .
C28 C 0.2336(3) 1.7327(4) 0.55948(13) 0.0307(12) Uani 1 1 d . . .
H28A H 0.2790 1.7273 0.5797 0.046 Uiso 1 1 calc R . .
H28B H 0.2396 1.6737 0.5413 0.046 Uiso 1 1 calc R . .
H28C H 0.1843 1.7170 0.5678 0.046 Uiso 1 1 calc R . .
S4 S 0.23848(7) 2.45591(10) 0.47963(3) 0.0221(3) Uani 1 1 d . . .
O4 O 0.30776(19) 2.5277(3) 0.49823(9) 0.0302(8) Uani 1 1 d . . .
C29 C 0.1535(3) 2.5434(4) 0.48338(14) 0.0324(13) Uani 1 1 d . . .
H29A H 0.1615 2.6258 0.4764 0.049 Uiso 1 1 calc R . .
H29B H 0.1464 2.5419 0.5082 0.049 Uiso 1 1 calc R . .
H29C H 0.1061 2.5106 0.4676 0.049 Uiso 1 1 calc R . .
C30 C 0.2327(3) 2.4789(5) 0.43285(12) 0.0326(13) Uani 1 1 d . . .
H30A H 0.2357 2.5643 0.4281 0.049 Uiso 1 1 calc R . .
H30B H 0.1822 2.4471 0.4194 0.049 Uiso 1 1 calc R . .
H30C H 0.2769 2.4378 0.4255 0.049 Uiso 1 1 calc R . .
S5 S 0.16876(8) 2.31728(12) 0.54240(3) 0.0286(3) Uani 1 1 d . . .
S6 S 0.10322(7) 2.25817(11) 0.45865(3) 0.0240(3) Uani 1 1 d . . .
C34 C 0.0370(3) 2.2877(4) 0.48597(14) 0.0290(12) Uani 1 1 d . . .
O5 O 0.0181(2) 2.3135(4) 0.54535(10) 0.0463(10) Uani 1 1 d . . .
O6 O -0.0345(2) 2.2982(4) 0.47395(11) 0.0464(11) Uani 1 1 d . . .
P2 P 0.29439(7) 2.18427(11) 0.44930(3) 0.0180(3) Uani 1 1 d . . .
C2A C 0.3906(3) 2.2451(4) 0.44399(11) 0.0203(10) Uani 1 1 d . . .
C2B C 0.4240(3) 2.3430(4) 0.46379(11) 0.0214(11) Uani 1 1 d . . .
H2BA H 0.3962 2.3808 0.4798 0.026 Uiso 1 1 calc R . .
C2C C 0.4985(3) 2.3862(4) 0.46030(12) 0.0245(11) Uani 1 1 d . . .
H2CA H 0.5207 2.4532 0.4739 0.029 Uiso 1 1 calc R . .
C2D C 0.5402(3) 2.3323(5) 0.43717(13) 0.0283(12) Uani 1 1 d . . .
H2DA H 0.5914 2.3607 0.4354 0.034 Uiso 1 1 calc R . .
C2E C 0.5063(3) 2.2364(5) 0.41666(13) 0.0295(12) Uani 1 1 d . . .
H2EA H 0.5334 2.2012 0.4000 0.035 Uiso 1 1 calc R . .
C2F C 0.4329(3) 2.1913(4) 0.42034(12) 0.0241(11) Uani 1 1 d . . .
H2FA H 0.4112 2.1237 0.4068 0.029 Uiso 1 1 calc R . .
C2G C 0.3226(3) 2.0264(4) 0.45447(12) 0.0210(10) Uani 1 1 d . . .
C2H C 0.3844(3) 1.9961(4) 0.48283(13) 0.0265(11) Uani 1 1 d . . .
H2HA H 0.4103 2.0570 0.4982 0.032 Uiso 1 1 calc R . .
C2I C 0.4088(3) 1.8788(5) 0.48901(14) 0.0325(13) Uani 1 1 d . . .
H2IA H 0.4514 1.8602 0.5084 0.039 Uiso 1 1 calc R . .
C2J C 0.3713(3) 1.7888(5) 0.46709(15) 0.0383(14) Uani 1 1 d . . .
H2JA H 0.3863 1.7080 0.4718 0.046 Uiso 1 1 calc R . .
C2K C 0.3119(4) 1.8185(5) 0.43834(16) 0.0446(16) Uani 1 1 d . . .
H2KA H 0.2878 1.7577 0.4225 0.053 Uiso 1 1 calc R . .
C2L C 0.2866(3) 1.9349(4) 0.43208(14) 0.0313(12) Uani 1 1 d . . .
H2LA H 0.2444 1.9528 0.4125 0.038 Uiso 1 1 calc R . .
C2M C 0.2344(3) 2.1902(4) 0.40345(12) 0.0223(11) Uani 1 1 d . . .
C2N C 0.2571(3) 2.2514(5) 0.37604(13) 0.0342(13) Uani 1 1 d . . .
H2NA H 0.3071 2.2907 0.3804 0.041 Uiso 1 1 calc R . .
C2O C 0.2090(4) 2.2571(5) 0.34227(14) 0.0443(15) Uani 1 1 d . . .
H2OA H 0.2268 2.2982 0.3236 0.053 Uiso 1 1 calc R . .
C2P C 0.1363(4) 2.2041(6) 0.33565(15) 0.0496(17) Uani 1 1 d . . .
H2PA H 0.1030 2.2091 0.3125 0.059 Uiso 1 1 calc R . .
C2Q C 0.1106(3) 2.1425(5) 0.36281(15) 0.0417(15) Uani 1 1 d . . .
H2QA H 0.0595 2.1065 0.3583 0.050 Uiso 1 1 calc R . .
C2R C 0.1597(3) 2.1337(4) 0.39644(13) 0.0281(12) Uani 1 1 d . . .
H2RA H 0.1428 2.0896 0.4148 0.034 Uiso 1 1 calc R . .
C33 C 0.0679(3) 2.3073(5) 0.52647(14) 0.0309(12) Uani 1 1 d . . .
C35 C -0.0349(4) 2.4660(6) 0.39902(16) 0.0563(18) Uani 1 1 d . . .
H35A H -0.0249 2.5452 0.4105 0.068 Uiso 1 1 calc R . .
H35B H -0.0197 2.4047 0.4178 0.068 Uiso 1 1 calc R . .
Cl1 Cl -0.13563(11) 2.45217(17) 0.38002(5) 0.0707(5) Uani 1 1 d . . .
Cl2 Cl 0.02317(13) 2.4498(3) 0.36709(6) 0.1042(8) Uani 1 1 d . . .
C36 C -0.0847(5) 2.2286(9) 0.6119(2) 0.103(3) Uani 1 1 d . . .
H36A H -0.0296 2.2555 0.6143 0.155 Uiso 1 1 calc R . .
H36B H -0.1208 2.2888 0.5990 0.155 Uiso 1 1 calc R . .
H36C H -0.0920 2.1533 0.5987 0.155 Uiso 1 1 calc R . .
C37 C -0.1018(6) 2.2113(12) 0.6472(3) 0.157(6) Uani 1 1 d D . .
H37A H -0.0649 2.1506 0.6601 0.188 Uiso 1 1 calc R . .
H37B H -0.0918 2.2868 0.6607 0.188 Uiso 1 1 calc R . .
O7 O -0.1776(4) 2.1761(6) 0.64645(15) 0.113(2) Uani 1 1 d D . .
C38 C -0.1855(4) 2.1345(8) 0.67736(16) 0.071(2) Uani 1 1 d D . .
H38A H -0.1876 2.2006 0.6943 0.086 Uiso 1 1 calc R . .
H38B H -0.1399 2.0824 0.6876 0.086 Uiso 1 1 calc R . .
C39 C -0.2632(4) 2.0634(7) 0.67091(16) 0.064(2) Uani 1 1 d . . .
H39A H -0.2728 2.0339 0.6938 0.096 Uiso 1 1 calc R . .
H39B H -0.2592 1.9958 0.6551 0.096 Uiso 1 1 calc R . .
H39C H -0.3073 2.1149 0.6597 0.096 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ru Ru -1.2594 0.8363 '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'
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
N2 Ru1 N1 77.10(14) . . ?
N2 Ru1 S1 173.94(10) . . ?
N1 Ru1 S1 101.10(11) . . ?
N2 Ru1 P1 89.13(10) . . ?
N1 Ru1 P1 92.03(11) . . ?
S1 Ru1 P1 96.74(5) . . ?
N2 Ru1 S2 94.45(10) . . ?
N1 Ru1 S2 169.14(11) . . ?
S1 Ru1 S2 86.58(4) . . ?
P1 Ru1 S2 94.69(5) . . ?
N2 Ru1 S3 84.21(10) . . ?
N1 Ru1 S3 86.01(11) . . ?
S1 Ru1 S3 89.90(5) . . ?
P1 Ru1 S3 173.32(5) . . ?
S2 Ru1 S3 86.35(5) . . ?
C1 N1 C5 116.5(4) . . ?
C1 N1 Ru1 127.0(3) . . ?
C5 N1 Ru1 116.4(3) . . ?
N1 C1 C2 123.0(5) . . ?
C1 C2 C3 120.3(5) . . ?
C2 C3 C4 116.9(4) . . ?
C2 C3 C6 121.7(4) . . ?
C4 C3 C6 121.3(4) . . ?
C5 C4 C3 120.5(4) . . ?
N1 C5 C4 122.7(4) . . ?
N1 C5 C11 114.7(4) . . ?
C4 C5 C11 122.6(4) . . ?
C7 N2 C11 117.2(4) . . ?
C7 N2 Ru1 126.4(3) . . ?
C11 N2 Ru1 116.3(3) . . ?
N2 C7 C8 124.0(4) . . ?
C7 C8 C9 119.6(5) . . ?
C10 C9 C8 116.5(5) . . ?
C10 C9 C12 121.9(4) . . ?
C8 C9 C12 121.6(4) . . ?
C9 C10 C11 121.4(4) . . ?
N2 C11 C10 121.4(4) . . ?
N2 C11 C5 115.4(4) . . ?
C10 C11 C5 123.2(4) . . ?
O1 S1 C14 104.2(2) . . ?
O1 S1 C13 106.4(2) . . ?
C14 S1 C13 96.5(2) . . ?
O1 S1 Ru1 119.15(14) . . ?
C14 S1 Ru1 114.23(18) . . ?
C13 S1 Ru1 113.61(18) . . ?
C15 S2 Ru1 107.04(16) . . ?
C16 S3 Ru1 107.07(17) . . ?
O2 C15 C16 118.1(4) . . ?
O2 C15 S2 121.7(4) . . ?
C16 C15 S2 120.1(4) . . ?
O3 C16 C15 118.4(5) . . ?
O3 C16 S3 122.8(4) . . ?
C15 C16 S3 118.7(4) . . ?
C1M P1 C1A 105.7(2) . . ?
C1M P1 C1G 98.7(2) . . ?
C1A P1 C1G 101.8(2) . . ?
C1M P1 Ru1 111.31(16) . . ?
C1A P1 Ru1 115.73(16) . . ?
C1G P1 Ru1 121.37(16) . . ?
C1F C1A C1B 118.2(4) . . ?
C1F C1A P1 122.1(4) . . ?
C1B C1A P1 119.7(4) . . ?
C1C C1B C1A 120.2(5) . . ?
C1D C1C C1B 120.6(5) . . ?
C1C C1D C1E 119.5(5) . . ?
C1D C1E C1F 120.4(5) . . ?
C1E C1F C1A 121.1(5) . . ?
C1H C1G C1L 118.4(5) . . ?
C1H C1G P1 122.0(4) . . ?
C1L C1G P1 119.6(4) . . ?
C1G C1H C1I 121.1(5) . . ?
C1J C1I C1H 120.0(5) . . ?
C1I C1J C1K 119.6(5) . . ?
C1J C1K C1L 120.9(5) . . ?
C1K C1L C1G 120.1(5) . . ?
C1R C1M C1N 118.2(5) . . ?
C1R C1M P1 125.1(4) . . ?
C1N C1M P1 116.3(4) . . ?
C1O C1N C1M 120.5(5) . . ?
C1P C1O C1N 120.1(5) . . ?
C1O C1P C1Q 120.3(5) . . ?
C1P C1Q C1R 120.2(5) . . ?
C1M C1R C1Q 120.7(5) . . ?
N4 Ru2 N3 76.79(14) . . ?
N4 Ru2 S4 175.12(10) . . ?
N3 Ru2 S4 100.46(11) . . ?
N4 Ru2 S6 95.17(10) . . ?
N3 Ru2 S6 167.27(10) . . ?
S4 Ru2 S6 86.82(4) . . ?
N4 Ru2 P2 88.10(11) . . ?
N3 Ru2 P2 95.41(10) . . ?
S4 Ru2 P2 96.21(5) . . ?
S6 Ru2 P2 94.16(5) . . ?
N4 Ru2 S5 86.35(11) . . ?
N3 Ru2 S5 84.04(11) . . ?
S4 Ru2 S5 89.36(5) . . ?
S6 Ru2 S5 85.62(5) . . ?
P2 Ru2 S5 174.41(5) . . ?
C17 N3 C21 116.4(4) . . ?
C17 N3 Ru2 127.3(3) . . ?
C21 N3 Ru2 116.2(3) . . ?
N3 C17 C18 123.2(5) . . ?
C17 C18 C19 121.2(5) . . ?
C20 C19 C18 115.4(4) . . ?
C20 C19 C22 122.5(5) . . ?
C18 C19 C22 122.0(5) . . ?
C19 C20 C21 121.6(5) . . ?
N3 C21 C20 122.2(4) . . ?
N3 C21 C27 115.1(4) . . ?
C20 C21 C27 122.8(4) . . ?
C23 N4 C27 117.2(4) . . ?
C23 N4 Ru2 126.3(3) . . ?
C27 N4 Ru2 116.5(3) . . ?
N4 C23 C24 123.2(4) . . ?
C23 C24 C25 120.1(4) . . ?
C26 C25 C24 116.9(4) . . ?
C26 C25 C28 120.7(4) . . ?
C24 C25 C28 122.4(4) . . ?
C25 C26 C27 121.1(4) . . ?
N4 C27 C26 121.5(4) . . ?
N4 C27 C21 115.3(4) . . ?
C26 C27 C21 123.2(4) . . ?
O4 S4 C30 105.9(2) . . ?
O4 S4 C29 104.4(2) . . ?
C30 S4 C29 97.0(2) . . ?
O4 S4 Ru2 118.05(14) . . ?
C30 S4 Ru2 113.56(18) . . ?
C29 S4 Ru2 115.42(18) . . ?
C33 S5 Ru2 107.58(19) . . ?
C34 S6 Ru2 107.46(18) . . ?
O6 C34 C33 118.1(5) . . ?
O6 C34 S6 121.8(4) . . ?
C33 C34 S6 120.0(4) . . ?
C2G P2 C2A 98.5(2) . . ?
C2G P2 C2M 102.7(2) . . ?
C2A P2 C2M 102.8(2) . . ?
C2G P2 Ru2 114.54(15) . . ?
C2A P2 Ru2 119.56(15) . . ?
C2M P2 Ru2 116.01(16) . . ?
C2B C2A C2F 118.6(4) . . ?
C2B C2A P2 121.0(4) . . ?
C2F C2A P2 120.4(4) . . ?
C2A C2B C2C 120.4(4) . . ?
C2D C2C C2B 120.8(4) . . ?
C2C C2D C2E 119.1(5) . . ?
C2D C2E C2F 120.6(5) . . ?
C2E C2F C2A 120.4(4) . . ?
C2H C2G C2L 117.9(4) . . ?
C2H C2G P2 117.4(4) . . ?
C2L C2G P2 124.7(4) . . ?
C2I C2H C2G 121.2(5) . . ?
C2J C2I C2H 120.2(5) . . ?
C2K C2J C2I 118.8(5) . . ?
C2J C2K C2L 121.5(5) . . ?
C2K C2L C2G 120.3(5) . . ?
C2N C2M C2R 118.1(4) . . ?
C2N C2M P2 123.5(4) . . ?
C2R C2M P2 118.4(4) . . ?
C2M C2N C2O 121.6(5) . . ?
C2P C2O C2N 120.2(6) . . ?
C2O C2P C2Q 119.9(5) . . ?
C2R C2Q C2P 120.0(5) . . ?
C2Q C2R C2M 120.1(5) . . ?
O5 C33 C34 117.4(5) . . ?
O5 C33 S5 124.1(4) . . ?
C34 C33 S5 118.5(4) . . ?
Cl2 C35 Cl1 111.3(3) . . ?
O7 C37 C36 113.5(8) . . ?
C38 O7 C37 111.4(7) . . ?
O7 C38 C39 106.9(5) . . ?
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 N2 2.110(4) . ?
Ru1 N1 2.115(4) . ?
Ru1 S1 2.2757(14) . ?
Ru1 P1 2.3629(14) . ?
Ru1 S2 2.3707(14) . ?
Ru1 S3 2.3875(14) . ?
N1 C1 1.362(6) . ?
N1 C5 1.365(6) . ?
C1 C2 1.377(6) . ?
C2 C3 1.385(7) . ?
C3 C4 1.399(6) . ?
C3 C6 1.511(6) . ?
C4 C5 1.368(6) . ?
C5 C11 1.478(6) . ?
N2 C7 1.339(6) . ?
N2 C11 1.361(5) . ?
C7 C8 1.377(7) . ?
C8 C9 1.399(6) . ?
C9 C10 1.383(6) . ?
C9 C12 1.500(7) . ?
C10 C11 1.387(6) . ?
S1 O1 1.486(3) . ?
S1 C14 1.794(5) . ?
S1 C13 1.794(5) . ?
S2 C15 1.740(5) . ?
S3 C16 1.739(5) . ?
C15 O2 1.221(5) . ?
C15 C16 1.543(7) . ?
C16 O3 1.220(6) . ?
P1 C1M 1.843(5) . ?
P1 C1A 1.843(5) . ?
P1 C1G 1.843(5) . ?
C1A C1F 1.389(7) . ?
C1A C1B 1.405(7) . ?
C1B C1C 1.398(7) . ?
C1C C1D 1.376(8) . ?
C1D C1E 1.386(8) . ?
C1E C1F 1.388(7) . ?
C1G C1H 1.378(7) . ?
C1G C1L 1.401(7) . ?
C1H C1I 1.399(7) . ?
C1I C1J 1.370(7) . ?
C1J C1K 1.379(8) . ?
C1K C1L 1.382(7) . ?
C1M C1R 1.378(7) . ?
C1M C1N 1.407(6) . ?
C1N C1O 1.397(7) . ?
C1O C1P 1.368(7) . ?
C1P C1Q 1.371(7) . ?
C1Q C1R 1.403(7) . ?
Ru2 N4 2.108(4) . ?
Ru2 N3 2.124(4) . ?
Ru2 S4 2.2795(13) . ?
Ru2 S6 2.3690(14) . ?
Ru2 P2 2.3789(14) . ?
Ru2 S5 2.3917(14) . ?
N3 C17 1.349(6) . ?
N3 C21 1.363(6) . ?
C17 C18 1.371(6) . ?
C18 C19 1.394(7) . ?
C19 C20 1.383(7) . ?
C19 C22 1.485(7) . ?
C20 C21 1.383(6) . ?
C21 C27 1.469(6) . ?
N4 C23 1.350(6) . ?
N4 C27 1.362(5) . ?
C23 C24 1.382(7) . ?
C24 C25 1.386(6) . ?
C25 C26 1.383(6) . ?
C25 C28 1.496(6) . ?
C26 C27 1.393(6) . ?
S4 O4 1.491(3) . ?
S4 C30 1.788(5) . ?
S4 C29 1.790(5) . ?
S5 C33 1.719(5) . ?
S6 C34 1.726(5) . ?
C34 O6 1.226(6) . ?
C34 C33 1.545(7) . ?
O5 C33 1.229(6) . ?
P2 C2G 1.838(5) . ?
P2 C2A 1.838(5) . ?
P2 C2M 1.842(5) . ?
C2A C2B 1.390(6) . ?
C2A C2F 1.407(6) . ?
C2B C2C 1.400(6) . ?
C2C C2D 1.386(7) . ?
C2D C2E 1.388(7) . ?
C2E C2F 1.393(7) . ?
C2G C2H 1.394(6) . ?
C2G C2L 1.397(6) . ?
C2H C2I 1.388(7) . ?
C2I C2J 1.385(7) . ?
C2J C2K 1.378(7) . ?
C2K C2L 1.383(7) . ?
C2M C2N 1.375(7) . ?
C2M C2R 1.407(6) . ?
C2N C2O 1.384(7) . ?
C2O C2P 1.360(8) . ?
C2P C2Q 1.392(8) . ?
C2Q C2R 1.388(7) . ?
C35 Cl2 1.737(7) . ?
C35 Cl1 1.740(6) . ?
C36 C37 1.449(11) . ?
C37 O7 1.355(9) . ?
O7 C38 1.303(8) . ?
C38 C39 1.532(9) . ?
