# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
L.Marchio
M.Delferro
R.Franchi-Gazzola
M.Lanfranchi
S.Tardito
;
M.Tegoni
;
_publ_contact_author_name        'Luciano Marchio'
_publ_contact_author_email       MARCHIO@UNIPR.IT

data_md58
_database_code_depnum_ccdc_archive 'CCDC 713340'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H42 Cl4 N5 O P2 Ru S2, 2(O H2)'
_chemical_formula_sum            'C43 H46 Cl4 N5 O3 P2 Ru S2'
_chemical_formula_weight         1049.78

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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Cc

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

_cell_length_a                   10.277(4)
_cell_length_b                   31.887(9)
_cell_length_c                   14.738(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.333(9)
_cell_angle_gamma                90.00
_cell_volume                     4679(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3984
_cell_measurement_theta_min      1.91
_cell_measurement_theta_max      26.04

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2148
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
The structure was solved in the Cc space group even though there
were some indications that the structure was centrosymmetric (C2/c).
The center of symmetry implies the presence of a binary axis that
applies only to Ru, Cl and the PPN cation, but not to the DMSO and
the triazolo-thiadiazine ligand (L) that are in trans position with
respect to the Ru atom. Solving the structure in C2/c leads to a
static disorder of 0.5/0.5 for DMSO/L.
The model structure in C2/c refines poorly.
;

_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  'Bruker smart 1000 diffractometer'
_diffrn_measurement_method       'theta & omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            24350
_diffrn_reflns_av_R_equivalents  0.1118
_diffrn_reflns_av_sigmaI/netI    0.2050
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         26.04
_reflns_number_total             8320
_reflns_number_gt                3540
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Smart
_computing_cell_refinement       Saint
_computing_data_reduction        Saint
_computing_structure_solution    Sir97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep3 for windows'
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger. The H atoms of the
crystallization water molecules were not included in the model.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.44(4)
_refine_ls_number_reflns         8320
_refine_ls_number_parameters     545
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.0707
_refine_ls_wR_factor_gt          0.0560
_refine_ls_goodness_of_fit_ref   0.688
_refine_ls_restrained_S_all      0.688
_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
Ru Ru 0.41034(9) 0.244638(17) 0.45484(7) 0.05142(19) Uani 1 1 d . . .
P1 P 0.2898(2) 0.46949(7) 0.40445(16) 0.0369(6) Uani 1 1 d . . .
P2 P 0.5816(2) 0.46927(7) 0.47882(15) 0.0339(6) Uani 1 1 d . . .
Cl3 Cl 0.2536(3) 0.29796(8) 0.40968(17) 0.0647(8) Uani 1 1 d . . .
Cl2 Cl 0.2318(2) 0.19543(8) 0.41970(17) 0.0644(8) Uani 1 1 d . . .
S12 S 0.4020(3) 0.24671(9) 0.61000(19) 0.0654(9) Uani 1 1 d . . .
Cl1 Cl 0.5653(3) 0.18871(9) 0.4919(2) 0.0836(10) Uani 1 1 d . . .
Cl4 Cl 0.5859(3) 0.29362(10) 0.4839(2) 0.0965(11) Uani 1 1 d . . .
S11 S 0.4484(3) 0.28194(9) 0.0761(2) 0.1035(11) Uani 1 1 d . . .
C16 C 0.6280(10) 0.4365(3) 0.3920(7) 0.042(3) Uani 1 1 d . . .
C18 C 0.5953(7) 0.4394(2) 0.5851(5) 0.027(2) Uani 1 1 d . . .
N12 N 0.4348(7) 0.48902(12) 0.4411(5) 0.0319(14) Uani 1 1 d . . .
C25 C 0.3295(9) 0.4558(3) 0.2304(6) 0.048(2) Uani 1 1 d . . .
H25 H 0.3692 0.4822 0.2394 0.057 Uiso 1 1 calc R . .
C11 C 0.4394(8) 0.2572(3) 0.1762(6) 0.056(2) Uani 1 1 d . . .
C67 C 0.8305(9) 0.5044(3) 0.5537(6) 0.051(3) Uani 1 1 d . . .
H67 H 0.8597 0.4772 0.5698 0.061 Uiso 1 1 calc R . .
C64 C 0.2884(9) 0.3982(3) 0.5115(6) 0.048(3) Uani 1 1 d . . .
H64 H 0.3377 0.3853 0.4743 0.057 Uiso 1 1 calc R . .
C28 C 0.6632(8) 0.4005(3) 0.6031(7) 0.048(2) Uani 1 1 d . . .
H28 H 0.7049 0.3888 0.5598 0.057 Uiso 1 1 calc R . .
C17 C 0.6981(8) 0.5119(3) 0.5089(6) 0.035(2) Uani 1 1 d . . .
C48 C 0.6031(11) 0.3956(3) 0.7478(7) 0.062(3) Uani 1 1 d . . .
H48 H 0.6011 0.3801 0.8009 0.075 Uiso 1 1 calc R . .
C15 C 0.2730(8) 0.4395(3) 0.2994(6) 0.036(2) Uani 1 1 d . . .
C55 C 0.2159(10) 0.3777(3) 0.2015(7) 0.066(3) Uani 1 1 d . . .
H55 H 0.1793 0.3509 0.1921 0.080 Uiso 1 1 calc R . .
C14 C 0.2389(8) 0.4391(3) 0.4919(6) 0.035(2) Uani 1 1 d . . .
N11 N 0.4223(8) 0.2411(2) 0.3163(6) 0.045(2) Uani 1 1 d . . .
N21 N 0.4358(7) 0.2737(2) 0.2563(6) 0.064(3) Uani 1 1 d . . .
C23 C 0.2148(9) 0.5539(3) 0.3966(6) 0.044(3) Uani 1 1 d . . .
H23 H 0.3048 0.5598 0.4233 0.053 Uiso 1 1 calc R . .
C33 C 0.1231(11) 0.5873(3) 0.3773(7) 0.061(3) Uani 1 1 d . . .
H33 H 0.1509 0.6148 0.3922 0.073 Uiso 1 1 calc R . .
C54 C 0.2620(9) 0.3777(3) 0.5875(7) 0.055(3) Uani 1 1 d . . .
H54 H 0.2940 0.3505 0.5999 0.066 Uiso 1 1 calc R . .
C63 C 0.0391(9) 0.5060(3) 0.3324(6) 0.052(3) Uani 1 1 d . . .
H63 H 0.0101 0.4786 0.3171 0.063 Uiso 1 1 calc R . .
C26 C 0.5801(8) 0.3962(3) 0.3753(6) 0.041(2) Uani 1 1 d . . .
H26 H 0.5334 0.3843 0.4154 0.049 Uiso 1 1 calc R . .
N41 N 0.4235(7) 0.1831(2) 0.1108(6) 0.065(2) Uani 1 1 d . . .
C46 C 0.6692(11) 0.3923(3) 0.2423(7) 0.068(3) Uani 1 1 d . . .
H46 H 0.6827 0.3774 0.1911 0.081 Uiso 1 1 calc R . .
C13 C 0.1771(8) 0.5133(3) 0.3779(6) 0.035(2) Uani 1 1 d . . .
C27 C 0.6591(9) 0.5530(3) 0.4854(6) 0.048(3) Uani 1 1 d . . .
H27 H 0.5705 0.5586 0.4545 0.058 Uiso 1 1 calc R . .
C47 C 0.8812(10) 0.5776(3) 0.5493(7) 0.055(3) Uani 1 1 d . . .
H47 H 0.9439 0.5992 0.5606 0.065 Uiso 1 1 calc R . .
C24 C 0.1711(9) 0.4568(3) 0.5499(6) 0.048(3) Uani 1 1 d . . .
H24 H 0.1399 0.4842 0.5386 0.057 Uiso 1 1 calc R . .
C57 C 0.9202(9) 0.5378(3) 0.5748(6) 0.052(3) Uani 1 1 d . . .
H57 H 1.0087 0.5327 0.6070 0.062 Uiso 1 1 calc R . .
C36 C 0.5998(9) 0.3727(3) 0.2990(7) 0.045(3) Uani 1 1 d . . .
H36 H 0.5679 0.3454 0.2875 0.055 Uiso 1 1 calc R . .
C58 C 0.5412(9) 0.4340(3) 0.7343(7) 0.058(3) Uani 1 1 d . . .
H58 H 0.5030 0.4454 0.7798 0.069 Uiso 1 1 calc R . .
C22 C 0.3705(11) 0.1962(3) 0.6497(7) 0.089(4) Uani 1 1 d . . .
H22A H 0.3596 0.1765 0.5990 0.133 Uiso 1 1 calc R . .
H22B H 0.2901 0.1969 0.6717 0.133 Uiso 1 1 calc R . .
H22C H 0.4448 0.1878 0.6998 0.133 Uiso 1 1 calc R . .
C37 C 0.7507(11) 0.5859(3) 0.5074(7) 0.057(3) Uani 1 1 d . . .
H37 H 0.7225 0.6134 0.4934 0.068 Uiso 1 1 calc R . .
C45 C 0.2698(11) 0.3949(3) 0.1369(7) 0.066(3) Uani 1 1 d . . .
H45 H 0.2681 0.3803 0.0820 0.079 Uiso 1 1 calc R . .
C65 C 0.2138(9) 0.3998(3) 0.2843(7) 0.049(3) Uani 1 1 d . . .
H65 H 0.1734 0.3881 0.3283 0.059 Uiso 1 1 calc R . .
C53 C -0.0514(9) 0.5381(3) 0.3110(7) 0.057(3) Uani 1 1 d . . .
H53 H -0.1403 0.5328 0.2802 0.068 Uiso 1 1 calc R . .
N31 N 0.4343(6) 0.2140(2) 0.1805(5) 0.057(2) Uani 1 1 d . . .
C35 C 0.3292(9) 0.4348(3) 0.1509(7) 0.060(3) Uani 1 1 d . . .
H35 H 0.3677 0.4466 0.1060 0.072 Uiso 1 1 calc R . .
C38 C 0.6661(10) 0.3801(3) 0.6861(7) 0.060(3) Uani 1 1 d . . .
H38 H 0.7130 0.3550 0.6994 0.072 Uiso 1 1 calc R . .
C68 C 0.5362(9) 0.4561(3) 0.6500(6) 0.045(3) Uani 1 1 d . . .
H68 H 0.4927 0.4818 0.6390 0.054 Uiso 1 1 calc R . .
C44 C 0.1928(9) 0.3948(3) 0.6446(6) 0.056(3) Uani 1 1 d . . .
H44 H 0.1766 0.3798 0.6948 0.067 Uiso 1 1 calc R . .
C56 C 0.7195(9) 0.4321(4) 0.2559(7) 0.070(3) Uani 1 1 d . . .
H56 H 0.7643 0.4441 0.2148 0.084 Uiso 1 1 calc R . .
C51 C 0.4270(13) 0.1642(3) -0.0422(10) 0.099(3) Uani 1 1 d . . .
H51A H 0.3919 0.1385 -0.0239 0.148 Uiso 1 1 calc R . .
H51B H 0.5137 0.1591 -0.0535 0.148 Uiso 1 1 calc R . .
H51C H 0.3671 0.1746 -0.0983 0.148 Uiso 1 1 calc R . .
C43 C -0.0092(11) 0.5782(3) 0.3355(7) 0.061(3) Uani 1 1 d . . .
H43 H -0.0717 0.5998 0.3236 0.073 Uiso 1 1 calc R . .
C34 C 0.1467(10) 0.4351(3) 0.6265(8) 0.066(3) Uani 1 1 d . . .
H34 H 0.0993 0.4480 0.6651 0.079 Uiso 1 1 calc R . .
O12 O 0.3081(7) 0.2758(2) 0.6396(5) 0.099(3) Uani 1 1 d . . .
C41 C 0.4403(9) 0.1972(3) 0.0377(8) 0.073(3) Uani 1 1 d . . .
C21 C 0.4243(9) 0.2055(3) 0.2697(7) 0.057(3) Uani 1 1 d . . .
H21 H 0.4196 0.1787 0.2940 0.068 Uiso 1 1 calc R . .
C31 C 0.4843(13) 0.2394(3) 0.0155(6) 0.158(6) Uani 1 1 d . . .
H41A H 0.4454 0.2445 -0.0506 0.189 Uiso 1 1 calc R . .
H41B H 0.5810 0.2384 0.0242 0.189 Uiso 1 1 calc R . .
C12 C 0.5633(8) 0.2567(3) 0.6873(5) 0.103(4) Uani 1 1 d . . .
H12A H 0.5528 0.2627 0.7489 0.155 Uiso 1 1 calc R . .
H12B H 0.6041 0.2803 0.6647 0.155 Uiso 1 1 calc R . .
H12C H 0.6194 0.2324 0.6897 0.155 Uiso 1 1 calc R . .
C66 C 0.7015(9) 0.4540(3) 0.3335(7) 0.051(3) Uani 1 1 d . . .
H66 H 0.7387 0.4806 0.3464 0.061 Uiso 1 1 calc R . .
O2W O 0.4408(13) 0.3624(2) -0.0753(8) 0.177(4) Uani 1 1 d . . .
O1W O 0.2709(9) 0.3005(4) -0.1805(6) 0.219(5) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru 0.0607(4) 0.0334(3) 0.0523(4) 0.0051(6) -0.0010(3) -0.0032(5)
P1 0.0427(14) 0.0291(13) 0.0379(15) 0.0042(11) 0.0081(12) 0.0026(11)
P2 0.0389(14) 0.0277(13) 0.0340(14) 0.0019(11) 0.0070(12) 0.0018(11)
Cl3 0.096(2) 0.0420(16) 0.0497(18) 0.0086(13) 0.0069(16) 0.0223(15)
Cl2 0.078(2) 0.0536(16) 0.0565(19) 0.0014(13) 0.0064(15) -0.0239(14)
S12 0.095(2) 0.0422(19) 0.0478(17) 0.0044(14) -0.0034(16) -0.0011(17)
Cl1 0.091(2) 0.0655(19) 0.089(2) 0.0185(16) 0.0115(17) 0.0297(16)
Cl4 0.092(2) 0.088(2) 0.092(2) 0.0205(19) -0.0108(19) -0.043(2)
S11 0.141(3) 0.095(2) 0.089(2) 0.0264(18) 0.055(2) 0.004(2)
C16 0.049(7) 0.039(6) 0.037(6) -0.007(5) 0.007(5) 0.009(5)
C18 0.033(5) 0.019(5) 0.026(5) -0.006(4) 0.003(4) 0.002(4)
N12 0.036(4) 0.023(3) 0.036(3) 0.002(4) 0.007(3) 0.000(4)
C25 0.064(7) 0.034(6) 0.044(6) 0.012(5) 0.011(6) -0.007(5)
C11 0.066(6) 0.041(6) 0.058(6) 0.017(5) 0.011(5) 0.008(5)
C67 0.048(6) 0.040(6) 0.065(7) -0.023(5) 0.014(6) 0.003(5)
C64 0.065(7) 0.042(6) 0.042(7) -0.009(5) 0.023(6) -0.003(5)
C28 0.045(6) 0.045(6) 0.051(6) 0.006(5) 0.008(5) 0.013(5)
C17 0.037(6) 0.033(5) 0.039(6) -0.004(4) 0.015(5) 0.005(4)
C48 0.090(9) 0.058(8) 0.034(7) 0.020(6) 0.007(6) -0.010(7)
C15 0.023(5) 0.046(6) 0.039(6) 0.001(5) 0.004(5) 0.003(4)
C55 0.085(8) 0.041(7) 0.056(8) -0.016(6) -0.014(7) -0.013(6)
C14 0.037(6) 0.032(6) 0.038(6) 0.000(4) 0.013(5) -0.001(4)
N11 0.047(5) 0.030(5) 0.059(6) 0.003(4) 0.014(4) -0.001(4)
N21 0.081(6) 0.054(6) 0.061(6) 0.012(4) 0.027(5) -0.025(5)
C23 0.053(7) 0.046(6) 0.033(6) 0.009(5) 0.008(5) 0.010(5)
C33 0.081(9) 0.039(6) 0.056(8) 0.002(5) 0.007(7) 0.020(6)
C54 0.072(7) 0.031(6) 0.059(7) 0.004(5) 0.010(6) -0.002(5)
C63 0.071(8) 0.041(6) 0.049(7) 0.000(5) 0.022(6) -0.012(6)
C26 0.050(6) 0.027(6) 0.044(6) -0.014(5) 0.010(5) -0.004(5)
N41 0.065(5) 0.065(5) 0.071(6) -0.005(5) 0.026(5) 0.006(4)
C46 0.105(9) 0.049(7) 0.049(7) -0.022(6) 0.017(8) 0.011(7)
C13 0.032(5) 0.042(6) 0.031(5) -0.002(4) 0.005(4) -0.010(4)
C27 0.040(6) 0.058(7) 0.038(6) 0.019(5) -0.005(5) -0.001(5)
C47 0.050(7) 0.061(7) 0.055(7) 0.004(6) 0.018(6) -0.011(6)
C24 0.064(7) 0.047(6) 0.036(6) 0.011(5) 0.019(6) 0.008(5)
C57 0.028(5) 0.068(7) 0.057(7) -0.012(6) 0.004(5) -0.004(5)
C36 0.064(7) 0.027(5) 0.046(6) -0.006(5) 0.016(5) 0.010(5)
C58 0.063(7) 0.070(8) 0.040(7) 0.001(6) 0.014(6) 0.011(6)
C22 0.165(12) 0.040(6) 0.068(8) 0.019(6) 0.041(8) 0.010(7)
C37 0.069(8) 0.028(6) 0.066(8) 0.009(5) 0.002(6) -0.014(5)
C45 0.092(8) 0.052(7) 0.055(7) -0.012(6) 0.021(7) 0.009(6)
C65 0.055(6) 0.049(7) 0.044(7) 0.008(5) 0.012(5) -0.013(5)
C53 0.042(6) 0.056(7) 0.077(8) 0.026(6) 0.022(6) 0.016(6)
N31 0.057(5) 0.062(6) 0.056(6) -0.003(5) 0.019(4) -0.005(4)
C35 0.066(7) 0.075(8) 0.038(6) -0.007(6) 0.012(5) -0.018(6)
C38 0.081(8) 0.045(7) 0.049(8) 0.010(5) 0.009(7) 0.016(5)
C68 0.056(6) 0.045(6) 0.034(6) 0.015(5) 0.011(5) 0.016(5)
C44 0.083(8) 0.063(8) 0.031(6) 0.002(5) 0.031(6) -0.012(6)
C56 0.061(7) 0.089(9) 0.069(8) -0.017(7) 0.030(6) -0.001(6)
C51 0.065(7) 0.147(8) 0.085(8) 0.011(12) 0.021(6) 0.003(10)
C43 0.077(8) 0.054(8) 0.057(8) 0.024(6) 0.026(7) 0.024(6)
C34 0.075(8) 0.051(8) 0.086(10) -0.004(6) 0.049(7) 0.023(6)
O12 0.160(7) 0.060(5) 0.076(5) 0.014(4) 0.025(5) 0.046(5)
C41 0.051(7) 0.097(9) 0.066(8) -0.005(7) 0.007(6) 0.004(6)
C21 0.058(6) 0.053(7) 0.045(7) 0.015(6) -0.014(5) 0.005(5)
C31 0.331(19) 0.069(7) 0.125(10) 0.018(7) 0.154(11) -0.009(10)
C12 0.100(7) 0.103(8) 0.074(6) 0.029(6) -0.041(5) -0.038(7)
C66 0.050(6) 0.047(7) 0.061(7) 0.004(5) 0.024(6) -0.014(5)
O2W 0.172(8) 0.174(7) 0.195(11) 0.078(8) 0.063(6) 0.013(8)
O1W 0.177(10) 0.350(15) 0.140(9) -0.027(9) 0.056(7) 0.021(9)

_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
Ru N11 2.079(8) . ?
Ru S12 2.310(3) . ?
Ru Cl3 2.323(3) . ?
Ru Cl4 2.344(3) . ?
Ru Cl1 2.363(3) . ?
Ru Cl2 2.372(3) . ?
P1 N12 1.582(7) . ?
P1 C14 1.790(8) . ?
P1 C15 1.792(9) . ?
P1 C13 1.794(9) . ?
P2 N12 1.602(7) . ?
P2 C17 1.794(8) . ?
P2 C16 1.806(9) . ?
P2 C18 1.809(8) . ?
S12 O12 1.480(7) . ?
S12 C22 1.771(9) . ?
S12 C12 1.792(7) . ?
S11 C11 1.695(8) . ?
S11 C31 1.715(9) . ?
C16 C26 1.374(11) . ?
C16 C66 1.397(11) . ?
C18 C68 1.361(10) . ?
C18 C28 1.417(11) . ?
C25 C35 1.349(11) . ?
C25 C15 1.389(10) . ?
C11 N21 1.300(10) . ?
C11 N31 1.382(9) . ?
C67 C17 1.378(11) . ?
C67 C57 1.392(10) . ?
C64 C54 1.381(11) . ?
C64 C14 1.403(12) . ?
C28 C38 1.377(11) . ?
C17 C27 1.388(10) . ?
C48 C38 1.335(12) . ?
C48 C58 1.370(12) . ?
C15 C65 1.398(11) . ?
C55 C45 1.332(12) . ?
C55 C65 1.416(12) . ?
C14 C24 1.354(10) . ?
N11 C21 1.332(11) . ?
N11 N21 1.391(9) . ?
C23 C13 1.360(10) . ?
C23 C33 1.404(11) . ?
C33 C43 1.378(14) . ?
C54 C44 1.345(11) . ?
C63 C53 1.366(11) . ?
C63 C13 1.430(11) . ?
C26 C36 1.409(11) . ?
N41 C41 1.219(10) . ?
N41 N31 1.407(8) . ?
C46 C56 1.366(12) . ?
C46 C36 1.375(11) . ?
C27 C37 1.393(11) . ?
C47 C57 1.356(11) . ?
C47 C37 1.357(13) . ?
C24 C34 1.399(12) . ?
C58 C68 1.419(12) . ?
C45 C35 1.405(12) . ?
C53 C43 1.369(12) . ?
N31 C21 1.370(10) . ?
C44 C34 1.373(13) . ?
C56 C66 1.391(12) . ?
C51 C41 1.560(14) . ?
C41 C31 1.480(11) . ?

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
N11 Ru S12 178.1(2) . . ?
N11 Ru Cl3 87.9(2) . . ?
S12 Ru Cl3 94.00(10) . . ?
N11 Ru Cl4 89.1(2) . . ?
S12 Ru Cl4 90.90(11) . . ?
Cl3 Ru Cl4 90.71(8) . . ?
N11 Ru Cl1 89.2(2) . . ?
S12 Ru Cl1 88.91(11) . . ?
Cl3 Ru Cl1 176.63(10) . . ?
Cl4 Ru Cl1 90.95(12) . . ?
N11 Ru Cl2 88.9(2) . . ?
S12 Ru Cl2 91.08(10) . . ?
Cl3 Ru Cl2 88.72(10) . . ?
Cl4 Ru Cl2 177.97(11) . . ?
Cl1 Ru Cl2 89.52(8) . . ?
N12 P1 C14 112.7(4) . . ?
N12 P1 C15 112.7(4) . . ?
C14 P1 C15 110.6(4) . . ?
N12 P1 C13 105.7(3) . . ?
C14 P1 C13 106.9(4) . . ?
C15 P1 C13 107.9(4) . . ?
N12 P2 C17 107.5(3) . . ?
N12 P2 C16 111.9(4) . . ?
C17 P2 C16 109.7(4) . . ?
N12 P2 C18 111.9(3) . . ?
C17 P2 C18 106.3(4) . . ?
C16 P2 C18 109.4(4) . . ?
O12 S12 C22 106.7(5) . . ?
O12 S12 C12 105.6(4) . . ?
C22 S12 C12 99.7(5) . . ?
O12 S12 Ru 119.8(3) . . ?
C22 S12 Ru 110.8(3) . . ?
C12 S12 Ru 112.3(3) . . ?
C11 S11 C31 98.7(4) . . ?
C26 C16 C66 119.3(8) . . ?
C26 C16 P2 121.4(7) . . ?
C66 C16 P2 118.9(7) . . ?
C68 C18 C28 119.7(8) . . ?
C68 C18 P2 116.8(6) . . ?
C28 C18 P2 123.6(6) . . ?
P1 N12 P2 133.7(3) . . ?
C35 C25 C15 122.6(9) . . ?
N21 C11 N31 110.5(7) . . ?
N21 C11 S11 128.6(7) . . ?
N31 C11 S11 121.0(8) . . ?
C17 C67 C57 119.7(9) . . ?
C54 C64 C14 118.2(8) . . ?
C38 C28 C18 118.7(9) . . ?
C67 C17 C27 118.2(8) . . ?
C67 C17 P2 120.4(7) . . ?
C27 C17 P2 121.3(7) . . ?
C38 C48 C58 121.2(9) . . ?
C25 C15 C65 117.8(8) . . ?
C25 C15 P1 117.7(7) . . ?
C65 C15 P1 124.4(7) . . ?
C45 C55 C65 120.5(10) . . ?
C24 C14 C64 118.3(8) . . ?
C24 C14 P1 121.1(7) . . ?
C64 C14 P1 119.7(6) . . ?
C21 N11 N21 107.0(8) . . ?
C21 N11 Ru 124.4(7) . . ?
N21 N11 Ru 128.6(6) . . ?
C11 N21 N11 107.9(8) . . ?
C13 C23 C33 122.6(10) . . ?
C43 C33 C23 117.9(10) . . ?
C44 C54 C64 123.8(9) . . ?
C53 C63 C13 121.7(9) . . ?
C16 C26 C36 121.6(8) . . ?
C41 N41 N31 112.6(8) . . ?
C56 C46 C36 124.6(9) . . ?
C23 C13 C63 116.7(8) . . ?
C23 C13 P1 124.1(7) . . ?
C63 C13 P1 119.1(7) . . ?
C17 C27 C37 121.1(9) . . ?
C57 C47 C37 120.0(9) . . ?
C14 C24 C34 121.8(9) . . ?
C47 C57 C67 121.3(9) . . ?
C46 C36 C26 116.1(9) . . ?
C48 C58 C68 119.0(8) . . ?
C47 C37 C27 119.6(9) . . ?
C55 C45 C35 120.8(10) . . ?
C15 C65 C55 119.4(8) . . ?
C63 C53 C43 119.1(10) . . ?
C21 N31 C11 104.8(8) . . ?
C21 N31 N41 123.3(8) . . ?
C11 N31 N41 131.4(8) . . ?
C25 C35 C45 118.9(9) . . ?
C48 C38 C28 121.5(10) . . ?
C18 C68 C58 119.7(9) . . ?
C54 C44 C34 118.0(9) . . ?
C46 C56 C66 117.8(9) . . ?
C53 C43 C33 121.9(10) . . ?
C44 C34 C24 119.8(8) . . ?
N41 C41 C31 130.4(10) . . ?
N41 C41 C51 114.4(10) . . ?
C31 C41 C51 114.9(10) . . ?
N11 C21 N31 109.8(9) . . ?
C41 C31 S11 119.1(7) . . ?
C56 C66 C16 120.5(9) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.04
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.061

#END
#BEGIN

data_md68
_database_code_depnum_ccdc_archive 'CCDC 713341'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H44 Cl4 N5 O P2 Ru S2, 3(O H2)'
_chemical_formula_sum            'C44 H50 Cl4 N5 O4 P2 Ru S2'
_chemical_formula_weight         1081.82

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   11.063(2)
_cell_length_b                   14.691(3)
_cell_length_c                   30.977(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.83(2)
_cell_angle_gamma                90.00
_cell_volume                     4960.7(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11291
_cell_measurement_theta_min      1.54
_cell_measurement_theta_max      28.02

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2220
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS

_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  'Bruker Smart 1000 area detector'
_diffrn_measurement_method       'theta & omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            53967
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_sigmaI/netI    0.0910
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         28.02
_reflns_number_total             11291
_reflns_number_gt                6382
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       smart
_computing_cell_refinement       saint
_computing_data_reduction        saint
_computing_structure_solution    sir97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ortep3 for windows'
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger. The H atoms of the water
molecules were refined with the restaints DFIX 0.98 (O-H distance),
and DANG 1.55 (H-H distance).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0090P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         11291
_refine_ls_number_parameters     581
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.0630
_refine_ls_wR_factor_gt          0.0582
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.037
_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
Ru Ru 0.23314(2) 0.259297(16) 0.467968(8) 0.03548(7) Uani 1 1 d . . .
P1 P 0.89456(8) 0.43700(5) 0.23259(3) 0.0388(2) Uani 1 1 d . . .
P2 P 0.68209(8) 0.34502(5) 0.26678(3) 0.0382(2) Uani 1 1 d . . .
Cl3 Cl 0.38573(7) 0.30630(5) 0.42765(2) 0.0453(2) Uani 1 1 d . . .
Cl1 Cl 0.07883(8) 0.21528(5) 0.50842(3) 0.0527(2) Uani 1 1 d . . .
S12 S 0.31095(8) 0.11395(5) 0.47414(3) 0.0487(2) Uani 1 1 d . . .
Cl4 Cl 0.35850(8) 0.30383(5) 0.53444(2) 0.0513(2) Uani 1 1 d . . .
Cl2 Cl 0.10330(7) 0.22052(5) 0.40245(2) 0.0480(2) Uani 1 1 d . . .
S11 S 0.36921(7) 0.50374(5) 0.46875(3) 0.0472(2) Uani 1 1 d . . .
N31 N 0.1278(2) 0.53926(16) 0.45110(7) 0.0358(6) Uani 1 1 d . . .
N12 N 0.8090(2) 0.36975(16) 0.25335(7) 0.0435(7) Uani 1 1 d . . .
N21 N 0.1606(2) 0.39412(15) 0.46083(7) 0.0324(6) Uani 1 1 d . . .
N41 N 0.1437(2) 0.63164(16) 0.44065(8) 0.0450(7) Uani 1 1 d . . .
O12 O 0.4147(2) 0.09185(15) 0.45134(9) 0.0867(9) Uani 1 1 d . . .
C13 C 1.0300(3) 0.46090(19) 0.27218(9) 0.0374(8) Uani 1 1 d . . .
N11 N 0.0331(2) 0.40817(16) 0.45094(8) 0.0392(6) Uani 1 1 d . . .
C11 C 0.2158(3) 0.47371(19) 0.46060(9) 0.0333(7) Uani 1 1 d . . .
C17 C 0.6346(3) 0.4249(2) 0.30521(10) 0.0384(8) Uani 1 1 d . . .
C15 C 0.8271(3) 0.5438(2) 0.21311(10) 0.0407(8) Uani 1 1 d . . .
C16 C 0.6962(3) 0.23533(19) 0.29307(9) 0.0366(7) Uani 1 1 d . . .
C21 C 0.0165(3) 0.4962(2) 0.44473(9) 0.0406(8) Uani 1 1 d . . .
C14 C 0.9461(3) 0.3814(2) 0.18700(9) 0.0392(8) Uani 1 1 d . . .
C18 C 0.5590(3) 0.33836(19) 0.22044(10) 0.0394(8) Uani 1 1 d . . .
C65 C 0.7412(3) 0.5475(2) 0.17472(10) 0.0496(9) Uani 1 1 d . . .
H65 H 0.7199 0.4944 0.1588 0.060 Uiso 1 1 calc R . .
C28 C 0.4376(3) 0.3523(2) 0.22477(10) 0.0494(9) Uani 1 1 d . . .
H28 H 0.4188 0.3673 0.2520 0.059 Uiso 1 1 calc R . .
C64 C 0.9857(3) 0.4296(2) 0.15320(10) 0.0481(9) Uani 1 1 d . . .
H64 H 0.9821 0.4928 0.1529 0.058 Uiso 1 1 calc R . .
C66 C 0.5991(3) 0.1753(2) 0.29030(10) 0.0537(9) Uani 1 1 d . . .
H66 H 0.5251 0.1888 0.2723 0.064 Uiso 1 1 calc R . .
C24 C 0.9517(3) 0.2869(2) 0.18670(10) 0.0504(9) Uani 1 1 d . . .
H24 H 0.9259 0.2536 0.2090 0.060 Uiso 1 1 calc R . .
C68 C 0.5858(3) 0.3160(2) 0.17975(11) 0.0517(9) Uani 1 1 d . . .
H68 H 0.6668 0.3063 0.1764 0.062 Uiso 1 1 calc R . .
C25 C 0.8552(3) 0.6245(2) 0.23612(11) 0.0569(10) Uani 1 1 d . . .
H25 H 0.9118 0.6237 0.2620 0.068 Uiso 1 1 calc R . .
C61 C -0.1029(3) 0.5431(2) 0.43199(10) 0.0549(9) Uani 1 1 d . . .
H61A H -0.1684 0.5004 0.4323 0.082 Uiso 1 1 calc R . .
H61B H -0.1081 0.5679 0.4031 0.082 Uiso 1 1 calc R . .
H61C H -0.1096 0.5914 0.4523 0.082 Uiso 1 1 calc R . .
C38 C 0.3444(3) 0.3439(2) 0.18914(12) 0.0554(10) Uani 1 1 d . . .
H38 H 0.2633 0.3532 0.1923 0.067 Uiso 1 1 calc R . .
C36 C 0.8153(3) 0.1346(2) 0.34495(11) 0.0588(10) Uani 1 1 d . . .
H36 H 0.8886 0.1212 0.3634 0.071 Uiso 1 1 calc R . .
C23 C 1.0397(3) 0.4286(2) 0.31429(10) 0.0550(10) Uani 1 1 d . . .
H23 H 0.9747 0.3971 0.3227 0.066 Uiso 1 1 calc R . .
C31 C 0.3397(3) 0.61539(19) 0.49024(10) 0.0492(9) Uani 1 1 d . . .
H31A H 0.3101 0.6084 0.5178 0.059 Uiso 1 1 calc R . .
H31B H 0.4153 0.6501 0.4958 0.059 Uiso 1 1 calc R . .
C41 C 0.2471(3) 0.6654(2) 0.45868(10) 0.0462(9) Uani 1 1 d . . .
C12 C 0.3534(3) 0.0796(2) 0.52931(10) 0.0782(12) Uani 1 1 d . . .
H12A H 0.3802 0.0174 0.5303 0.117 Uiso 1 1 calc R . .
H12B H 0.2841 0.0853 0.5440 0.117 Uiso 1 1 calc R . .
H12C H 0.4189 0.1176 0.5435 0.117 Uiso 1 1 calc R . .
C46 C 0.7183(3) 0.0762(2) 0.34198(11) 0.0592(10) Uani 1 1 d . . .
H46 H 0.7253 0.0235 0.3589 0.071 Uiso 1 1 calc R . .
C26 C 0.8047(3) 0.2138(2) 0.32049(10) 0.0527(9) Uani 1 1 d . . .
H26 H 0.8713 0.2531 0.3225 0.063 Uiso 1 1 calc R . .
C27 C 0.6120(3) 0.3991(2) 0.34599(11) 0.0540(9) Uani 1 1 d . . .
H27 H 0.6169 0.3380 0.3540 0.065 Uiso 1 1 calc R . .
C48 C 0.3729(4) 0.3218(2) 0.14865(12) 0.0608(11) Uani 1 1 d . . .
H48 H 0.3105 0.3163 0.1245 0.073 Uiso 1 1 calc R . .
C44 C 1.0350(3) 0.2904(3) 0.12018(11) 0.0602(10) Uani 1 1 d . . .
H44 H 1.0646 0.2596 0.0979 0.072 Uiso 1 1 calc R . .
C33 C 1.1457(4) 0.4430(2) 0.34412(11) 0.0695(12) Uani 1 1 d . . .
H33 H 1.1521 0.4196 0.3723 0.083 Uiso 1 1 calc R . .
C47 C 0.5746(3) 0.5540(3) 0.36353(12) 0.0630(11) Uani 1 1 d . . .
H47 H 0.5552 0.5971 0.3832 0.076 Uiso 1 1 calc R . .
C55 C 0.6872(3) 0.6291(3) 0.15989(11) 0.0598(10) Uani 1 1 d . . .
H55 H 0.6300 0.6309 0.1341 0.072 Uiso 1 1 calc R . .
C58 C 0.4922(4) 0.3078(2) 0.14380(11) 0.0605(10) Uani 1 1 d . . .
H58 H 0.5106 0.2928 0.1165 0.073 Uiso 1 1 calc R . .
C37 C 0.5823(3) 0.4632(3) 0.37500(11) 0.0621(10) Uani 1 1 d . . .
H37 H 0.5674 0.4451 0.4024 0.075 Uiso 1 1 calc R . .
C54 C 1.0308(3) 0.3835(3) 0.11987(11) 0.0563(10) Uani 1 1 d . . .
H54 H 1.0578 0.4159 0.0976 0.068 Uiso 1 1 calc R . .
C67 C 0.6251(3) 0.5159(2) 0.29342(11) 0.0597(10) Uani 1 1 d . . .
H67 H 0.6382 0.5339 0.2658 0.072 Uiso 1 1 calc R . .
C56 C 0.6113(3) 0.0945(2) 0.31437(12) 0.0641(11) Uani 1 1 d . . .
H56 H 0.5466 0.0532 0.3116 0.077 Uiso 1 1 calc R . .
C45 C 0.7179(4) 0.7072(3) 0.18314(13) 0.0685(11) Uani 1 1 d . . .
H45 H 0.6819 0.7620 0.1729 0.082 Uiso 1 1 calc R . .
C34 C 0.9959(3) 0.2420(2) 0.15311(11) 0.0606(10) Uani 1 1 d . . .
H34 H 0.9991 0.1787 0.1529 0.073 Uiso 1 1 calc R . .
C35 C 0.8005(4) 0.7058(2) 0.22113(13) 0.0714(12) Uani 1 1 d . . .
H35 H 0.8201 0.7592 0.2369 0.086 Uiso 1 1 calc R . .
C22 C 0.1977(3) 0.0303(2) 0.45660(11) 0.0808(13) Uani 1 1 d . . .
H22A H 0.1649 0.0394 0.4262 0.121 Uiso 1 1 calc R . .
H22B H 0.1329 0.0354 0.4735 0.121 Uiso 1 1 calc R . .
H22C H 0.2339 -0.0292 0.4606 0.121 Uiso 1 1 calc R . .
C51 C 0.2716(3) 0.7629(2) 0.44833(12) 0.0839(13) Uani 1 1 d . . .
H51A H 0.2018 0.7873 0.4291 0.126 Uiso 1 1 calc R . .
H51B H 0.3424 0.7660 0.4343 0.126 Uiso 1 1 calc R . .
H51C H 0.2862 0.7976 0.4750 0.126 Uiso 1 1 calc R . .
C63 C 1.1269(3) 0.5089(3) 0.26078(11) 0.0690(12) Uani 1 1 d . . .
H63 H 1.1213 0.5316 0.2325 0.083 Uiso 1 1 calc R . .
C57 C 0.5958(3) 0.5805(2) 0.32298(13) 0.0720(12) Uani 1 1 d . . .
H57 H 0.5906 0.6417 0.3152 0.086 Uiso 1 1 calc R . .
C53 C 1.2317(3) 0.5236(3) 0.29087(13) 0.0853(14) Uani 1 1 d . . .
H53 H 1.2966 0.5558 0.2827 0.102 Uiso 1 1 calc R . .
C43 C 1.2413(3) 0.4912(3) 0.33286(13) 0.0773(13) Uani 1 1 d . . .
H43 H 1.3117 0.5018 0.3533 0.093 Uiso 1 1 calc R . .
O3W O -0.1835(3) 0.2963(2) 0.43092(10) 0.0989(10) Uani 1 1 d D . .
O1W O -0.1226(3) 0.0648(2) 0.44883(12) 0.1248(11) Uani 1 1 d D . .
O2W O -0.3537(3) 0.1549(2) 0.44334(15) 0.1452(14) Uani 1 1 d D . .
H4 H -0.359(5) 0.192(3) 0.4186(13) 0.200 Uiso 1 1 d D . .
H3 H -0.439(2) 0.140(3) 0.4477(16) 0.200 Uiso 1 1 d D . .
H5 H -0.190(5) 0.261(3) 0.4555(12) 0.200 Uiso 1 1 d D . .
H6 H -0.109(3) 0.330(3) 0.4399(16) 0.200 Uiso 1 1 d D . .
H1 H -0.048(3) 0.099(3) 0.4643(15) 0.200 Uiso 1 1 d D . .
H2 H -0.196(3) 0.104(3) 0.4573(16) 0.200 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru 0.03808(15) 0.03100(15) 0.03572(14) -0.00064(13) 0.00168(11) 0.00137(13)
P1 0.0386(5) 0.0390(5) 0.0382(5) 0.0006(4) 0.0051(4) -0.0031(4)
P2 0.0401(5) 0.0338(5) 0.0405(5) 0.0004(4) 0.0063(4) -0.0009(4)
Cl3 0.0430(5) 0.0422(5) 0.0512(5) -0.0025(4) 0.0098(4) -0.0026(4)
Cl1 0.0610(6) 0.0477(5) 0.0534(5) 0.0017(4) 0.0208(4) -0.0019(4)
S12 0.0568(6) 0.0338(5) 0.0555(6) 0.0031(4) 0.0097(5) 0.0062(4)
Cl4 0.0595(6) 0.0472(5) 0.0413(5) -0.0024(4) -0.0082(4) 0.0019(4)
Cl2 0.0453(5) 0.0521(5) 0.0432(5) -0.0066(4) -0.0017(4) -0.0053(4)
S11 0.0344(5) 0.0360(5) 0.0669(6) -0.0031(4) -0.0036(4) -0.0011(4)
N31 0.0322(16) 0.0293(15) 0.0437(16) 0.0028(12) 0.0002(13) 0.0016(13)
N12 0.0410(17) 0.0417(16) 0.0500(17) 0.0036(13) 0.0141(13) -0.0062(13)
N21 0.0275(15) 0.0318(15) 0.0364(15) -0.0014(12) 0.0013(12) 0.0008(12)
N41 0.0456(18) 0.0269(16) 0.0593(18) 0.0096(13) 0.0002(15) 0.0008(13)
O12 0.085(2) 0.0560(17) 0.136(2) 0.0237(16) 0.0645(18) 0.0324(15)
C13 0.038(2) 0.0372(19) 0.0359(19) 0.0016(15) 0.0027(15) -0.0008(15)
N11 0.0341(16) 0.0319(16) 0.0499(17) 0.0021(13) 0.0027(13) 0.0002(12)
C11 0.0312(19) 0.0316(18) 0.0354(18) -0.0008(14) 0.0012(15) 0.0036(15)
C17 0.038(2) 0.038(2) 0.038(2) -0.0013(16) 0.0041(16) -0.0009(15)
C15 0.043(2) 0.038(2) 0.041(2) 0.0037(16) 0.0071(16) 0.0009(16)
C16 0.0345(18) 0.0336(18) 0.0413(18) -0.0023(15) 0.0057(15) 0.0001(16)
C21 0.034(2) 0.039(2) 0.047(2) 0.0007(16) 0.0019(16) 0.0023(16)
C14 0.039(2) 0.042(2) 0.0355(19) -0.0017(16) 0.0047(15) -0.0018(16)
C18 0.040(2) 0.0357(19) 0.042(2) 0.0009(15) 0.0063(17) -0.0026(16)
C65 0.054(2) 0.051(2) 0.042(2) 0.0022(17) 0.0041(18) 0.0001(18)
C28 0.051(2) 0.050(2) 0.047(2) -0.0024(17) 0.0080(19) 0.0059(18)
C64 0.051(2) 0.047(2) 0.046(2) -0.0037(18) 0.0075(18) -0.0084(18)
C66 0.042(2) 0.048(2) 0.068(2) 0.0071(19) -0.0019(19) -0.0060(18)
C24 0.059(2) 0.050(2) 0.042(2) 0.0036(17) 0.0061(18) 0.0006(18)
C68 0.048(2) 0.056(2) 0.051(2) 0.0007(18) 0.009(2) -0.0059(18)
C25 0.063(3) 0.052(2) 0.051(2) 0.0013(19) -0.0042(19) 0.002(2)
C61 0.040(2) 0.045(2) 0.078(3) 0.0063(19) 0.0038(19) 0.0047(17)
C38 0.045(2) 0.054(2) 0.065(3) 0.004(2) 0.002(2) 0.0048(18)
C36 0.060(3) 0.039(2) 0.069(3) 0.0017(19) -0.013(2) 0.0042(19)
C23 0.064(3) 0.060(2) 0.039(2) 0.0023(18) 0.0043(19) -0.018(2)
C31 0.048(2) 0.0314(19) 0.063(2) -0.0050(17) -0.0061(18) -0.0040(16)
C41 0.051(2) 0.0313(19) 0.055(2) 0.0010(16) 0.0043(19) -0.0013(18)
C12 0.119(3) 0.041(2) 0.065(3) 0.0098(19) -0.011(2) 0.017(2)
C46 0.074(3) 0.035(2) 0.066(3) 0.0103(18) 0.006(2) 0.003(2)
C26 0.049(2) 0.032(2) 0.075(3) 0.0016(18) 0.002(2) -0.0053(17)
C27 0.061(3) 0.050(2) 0.050(2) -0.0009(19) 0.0089(19) 0.0114(19)
C48 0.063(3) 0.055(2) 0.056(3) 0.008(2) -0.012(2) -0.011(2)
C44 0.062(3) 0.073(3) 0.044(2) -0.017(2) 0.0073(19) 0.003(2)
C33 0.089(3) 0.075(3) 0.035(2) 0.0075(19) -0.014(2) -0.010(2)
C47 0.065(3) 0.065(3) 0.059(3) -0.024(2) 0.011(2) 0.007(2)
C55 0.061(3) 0.066(3) 0.052(2) 0.018(2) 0.0089(19) 0.017(2)
C58 0.068(3) 0.070(3) 0.042(2) -0.0023(19) 0.004(2) -0.009(2)
C37 0.070(3) 0.076(3) 0.041(2) 0.000(2) 0.010(2) 0.011(2)
C54 0.053(2) 0.076(3) 0.040(2) 0.003(2) 0.0081(18) -0.010(2)
C67 0.085(3) 0.043(2) 0.057(2) 0.0027(19) 0.028(2) -0.002(2)
C56 0.054(3) 0.042(2) 0.093(3) 0.007(2) 0.005(2) -0.0139(19)
C45 0.078(3) 0.053(3) 0.078(3) 0.018(2) 0.022(2) 0.017(2)
C34 0.077(3) 0.048(2) 0.055(2) -0.011(2) 0.007(2) 0.005(2)
C35 0.088(3) 0.043(2) 0.082(3) -0.002(2) 0.011(3) 0.006(2)
C22 0.108(3) 0.033(2) 0.095(3) -0.010(2) -0.003(3) -0.001(2)
C51 0.076(3) 0.042(2) 0.125(3) 0.020(2) -0.008(2) -0.014(2)
C63 0.054(3) 0.107(3) 0.043(2) 0.016(2) -0.002(2) -0.026(2)
C57 0.105(3) 0.036(2) 0.082(3) -0.009(2) 0.035(3) 0.002(2)
C53 0.053(3) 0.131(4) 0.070(3) 0.010(3) 0.003(2) -0.030(3)
C43 0.055(3) 0.108(4) 0.060(3) -0.005(3) -0.015(2) -0.009(3)
O3W 0.064(2) 0.081(2) 0.150(3) -0.0113(19) 0.015(2) -0.0209(16)
O1W 0.112(3) 0.103(3) 0.159(3) 0.006(2) 0.023(3) -0.010(2)
O2W 0.095(3) 0.097(3) 0.255(5) 0.017(3) 0.062(3) 0.001(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru N21 2.134(2) . ?
Ru S12 2.2981(9) . ?
Ru Cl2 2.3477(9) . ?
Ru Cl3 2.3677(9) . ?
Ru Cl4 2.3700(9) . ?
Ru Cl1 2.3734(9) . ?
P1 N12 1.579(2) . ?
P1 C15 1.798(3) . ?
P1 C13 1.801(3) . ?
P1 C14 1.806(3) . ?
P2 N12 1.574(2) . ?
P2 C16 1.800(3) . ?
P2 C18 1.804(3) . ?
P2 C17 1.812(3) . ?
S12 O12 1.482(2) . ?
S12 C12 1.767(3) . ?
S12 C22 1.773(3) . ?
S11 C11 1.730(3) . ?
S11 C31 1.821(3) . ?
N31 C11 1.366(3) . ?
N31 C21 1.368(3) . ?
N31 N41 1.413(3) . ?
N21 C11 1.320(3) . ?
N21 N11 1.407(3) . ?
N41 C41 1.284(3) . ?
C13 C23 1.375(4) . ?
C13 C63 1.379(4) . ?
N11 C21 1.316(3) . ?
C17 C27 1.382(4) . ?
C17 C67 1.384(4) . ?
C15 C25 1.390(4) . ?
C15 C65 1.391(4) . ?
C16 C66 1.381(4) . ?
C16 C26 1.384(4) . ?
C21 C61 1.482(4) . ?
C14 C24 1.390(4) . ?
C14 C64 1.395(4) . ?
C18 C68 1.383(4) . ?
C18 C28 1.388(4) . ?
C65 C55 1.384(4) . ?
C65 H65 0.9300 . ?
C28 C38 1.381(4) . ?
C28 H28 0.9300 . ?
C64 C54 1.396(4) . ?
C64 H64 0.9300 . ?
C66 C56 1.397(4) . ?
C66 H66 0.9300 . ?
C24 C34 1.389(4) . ?
C24 H24 0.9300 . ?
C68 C58 1.390(4) . ?
C68 H68 0.9300 . ?
C25 C35 1.383(4) . ?
C25 H25 0.9300 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C38 C48 1.383(4) . ?
C38 H38 0.9300 . ?
C36 C46 1.365(4) . ?
C36 C26 1.382(4) . ?
C36 H36 0.9300 . ?
C23 C33 1.379(4) . ?
C23 H23 0.9300 . ?
C31 C41 1.484(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C41 C51 1.502(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C46 C56 1.364(4) . ?
C46 H46 0.9300 . ?
C26 H26 0.9300 . ?
C27 C37 1.379(4) . ?
C27 H27 0.9300 . ?
C48 C58 1.369(4) . ?
C48 H48 0.9300 . ?
C44 C54 1.368(4) . ?
C44 C34 1.372(4) . ?
C44 H44 0.9300 . ?
C33 C43 1.366(4) . ?
C33 H33 0.9300 . ?
C47 C57 1.373(4) . ?
C47 C37 1.379(4) . ?
C47 H47 0.9300 . ?
C55 C45 1.366(4) . ?
C55 H55 0.9300 . ?
C58 H58 0.9300 . ?
C37 H37 0.9300 . ?
C54 H54 0.9300 . ?
C67 C57 1.395(4) . ?
C67 H67 0.9300 . ?
C56 H56 0.9300 . ?
C45 C35 1.362(4) . ?
C45 H45 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C63 C53 1.375(4) . ?
C63 H63 0.9300 . ?
C57 H57 0.9300 . ?
C53 C43 1.372(4) . ?
C53 H53 0.9300 . ?
C43 H43 0.9300 . ?
O3W H5 0.940(18) . ?
O3W H6 0.956(19) . ?
O1W H1 1.017(14) . ?
O1W H2 1.065(19) . ?
O2W H4 0.934(19) . ?
O2W H3 0.998(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N21 Ru S12 178.84(6) . . ?
N21 Ru Cl2 88.39(6) . . ?
S12 Ru Cl2 90.66(3) . . ?
N21 Ru Cl3 87.94(7) . . ?
S12 Ru Cl3 91.39(3) . . ?
Cl2 Ru Cl3 90.05(3) . . ?
N21 Ru Cl4 89.29(6) . . ?
S12 Ru Cl4 91.66(3) . . ?
Cl2 Ru Cl4 177.51(3) . . ?
Cl3 Ru Cl4 90.78(3) . . ?
N21 Ru Cl1 90.91(7) . . ?
S12 Ru Cl1 89.77(3) . . ?
Cl2 Ru Cl1 90.07(3) . . ?
Cl3 Ru Cl1 178.84(3) . . ?
Cl4 Ru Cl1 89.05(3) . . ?
N12 P1 C15 116.08(14) . . ?
N12 P1 C13 109.36(14) . . ?
C15 P1 C13 107.93(14) . . ?
N12 P1 C14 109.06(14) . . ?
C15 P1 C14 107.51(14) . . ?
C13 P1 C14 106.48(14) . . ?
N12 P2 C16 108.30(13) . . ?
N12 P2 C18 112.83(14) . . ?
C16 P2 C18 107.86(13) . . ?
N12 P2 C17 113.34(13) . . ?
C16 P2 C17 107.16(14) . . ?
C18 P2 C17 107.08(14) . . ?
O12 S12 C12 107.40(16) . . ?
O12 S12 C22 105.45(16) . . ?
C12 S12 C22 98.96(17) . . ?
O12 S12 Ru 118.25(10) . . ?
C12 S12 Ru 112.29(11) . . ?
C22 S12 Ru 112.55(12) . . ?
C11 S11 C31 92.88(14) . . ?
C11 N31 C21 107.2(2) . . ?
C11 N31 N41 127.9(2) . . ?
C21 N31 N41 123.7(2) . . ?
P2 N12 P1 151.18(17) . . ?
C11 N21 N11 108.5(2) . . ?
C11 N21 Ru 131.03(19) . . ?
N11 N21 Ru 120.27(17) . . ?
C41 N41 N31 114.1(2) . . ?
C23 C13 C63 118.7(3) . . ?
C23 C13 P1 120.0(2) . . ?
C63 C13 P1 121.2(2) . . ?
C21 N11 N21 106.6(2) . . ?
N21 C11 N31 108.2(2) . . ?
N21 C11 S11 132.0(2) . . ?
N31 C11 S11 119.8(2) . . ?
C27 C17 C67 119.2(3) . . ?
C27 C17 P2 122.7(2) . . ?
C67 C17 P2 118.0(2) . . ?
C25 C15 C65 117.8(3) . . ?
C25 C15 P1 121.9(2) . . ?
C65 C15 P1 120.3(2) . . ?
C66 C16 C26 118.4(3) . . ?
C66 C16 P2 122.5(2) . . ?
C26 C16 P2 118.8(2) . . ?
N11 C21 N31 109.5(3) . . ?
N11 C21 C61 126.3(3) . . ?
N31 C21 C61 124.2(3) . . ?
C24 C14 C64 118.8(3) . . ?
C24 C14 P1 118.5(2) . . ?
C64 C14 P1 122.6(2) . . ?
C68 C18 C28 119.0(3) . . ?
C68 C18 P2 119.2(3) . . ?
C28 C18 P2 121.8(2) . . ?
C55 C65 C15 120.7(3) . . ?
C55 C65 H65 119.7 . . ?
C15 C65 H65 119.7 . . ?
C38 C28 C18 120.8(3) . . ?
C38 C28 H28 119.6 . . ?
C18 C28 H28 119.6 . . ?
C14 C64 C54 120.4(3) . . ?
C14 C64 H64 119.8 . . ?
C54 C64 H64 119.8 . . ?
C16 C66 C56 120.5(3) . . ?
C16 C66 H66 119.8 . . ?
C56 C66 H66 119.8 . . ?
C34 C24 C14 120.1(3) . . ?
C34 C24 H24 120.0 . . ?
C14 C24 H24 120.0 . . ?
C18 C68 C58 120.3(3) . . ?
C18 C68 H68 119.9 . . ?
C58 C68 H68 119.9 . . ?
C35 C25 C15 121.1(3) . . ?
C35 C25 H25 119.4 . . ?
C15 C25 H25 119.4 . . ?
C21 C61 H61A 109.5 . . ?
C21 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C21 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C28 C38 C48 119.4(3) . . ?
C28 C38 H38 120.3 . . ?
C48 C38 H38 120.3 . . ?
C46 C36 C26 120.0(3) . . ?
C46 C36 H36 120.0 . . ?
C26 C36 H36 120.0 . . ?
C13 C23 C33 120.2(3) . . ?
C13 C23 H23 119.9 . . ?
C33 C23 H23 119.9 . . ?
C41 C31 S11 110.6(2) . . ?
C41 C31 H31A 109.5 . . ?
S11 C31 H31A 109.5 . . ?
C41 C31 H31B 109.5 . . ?
S11 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
N41 C41 C31 123.9(3) . . ?
N41 C41 C51 117.1(3) . . ?
C31 C41 C51 118.9(3) . . ?
S12 C12 H12A 109.5 . . ?
S12 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S12 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C56 C46 C36 120.5(3) . . ?
C56 C46 H46 119.8 . . ?
C36 C46 H46 119.8 . . ?
C36 C26 C16 120.8(3) . . ?
C36 C26 H26 119.6 . . ?
C16 C26 H26 119.6 . . ?
C37 C27 C17 120.6(3) . . ?
C37 C27 H27 119.7 . . ?
C17 C27 H27 119.7 . . ?
C58 C48 C38 120.5(3) . . ?
C58 C48 H48 119.7 . . ?
C38 C48 H48 119.7 . . ?
C54 C44 C34 120.5(3) . . ?
C54 C44 H44 119.7 . . ?
C34 C44 H44 119.7 . . ?
C43 C33 C23 121.0(3) . . ?
C43 C33 H33 119.5 . . ?
C23 C33 H33 119.5 . . ?
C57 C47 C37 119.9(3) . . ?
C57 C47 H47 120.1 . . ?
C37 C47 H47 120.1 . . ?
C45 C55 C65 119.9(3) . . ?
C45 C55 H55 120.1 . . ?
C65 C55 H55 120.1 . . ?
C48 C58 C68 120.0(3) . . ?
C48 C58 H58 120.0 . . ?
C68 C58 H58 120.0 . . ?
C47 C37 C27 120.2(3) . . ?
C47 C37 H37 119.9 . . ?
C27 C37 H37 119.9 . . ?
C44 C54 C64 119.7(3) . . ?
C44 C54 H54 120.1 . . ?
C64 C54 H54 120.1 . . ?
C17 C67 C57 120.0(3) . . ?
C17 C67 H67 120.0 . . ?
C57 C67 H67 120.0 . . ?
C46 C56 C66 119.8(3) . . ?
C46 C56 H56 120.1 . . ?
C66 C56 H56 120.1 . . ?
C35 C45 C55 120.9(4) . . ?
C35 C45 H45 119.6 . . ?
C55 C45 H45 119.6 . . ?
C44 C34 C24 120.5(3) . . ?
C44 C34 H34 119.8 . . ?
C24 C34 H34 119.8 . . ?
C45 C35 C25 119.6(4) . . ?
C45 C35 H35 120.2 . . ?
C25 C35 H35 120.2 . . ?
S12 C22 H22A 109.5 . . ?
S12 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
S12 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C41 C51 H51A 109.5 . . ?
C41 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C41 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C63 C13 120.6(3) . . ?
C53 C63 H63 119.7 . . ?
C13 C63 H63 119.7 . . ?
C47 C57 C67 120.1(3) . . ?
C47 C57 H57 119.9 . . ?
C67 C57 H57 119.9 . . ?
C43 C53 C63 120.5(4) . . ?
C43 C53 H53 119.7 . . ?
C63 C53 H53 119.7 . . ?
C33 C43 C53 118.9(3) . . ?
C33 C43 H43 120.5 . . ?
C53 C43 H43 120.5 . . ?
H5 O3W H6 103(3) . . ?
H1 O1W H2 102(3) . . ?
H4 O2W H3 108(3) . . ?

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
O3W H5 O2W 0.940(18) 2.36(5) 2.873(4) 114(4) .
O3W H6 N11 0.956(19) 1.936(19) 2.885(3) 172(4) .
O1W H1 Cl1 1.017(14) 2.47(2) 3.444(3) 161(4) .
O1W H2 O2W 1.065(19) 1.88(3) 2.859(5) 151(4) .
O2W H3 O12 0.998(19) 1.79(2) 2.775(4) 169(5) 1_455

_diffrn_measured_fraction_theta_max 0.940
_diffrn_reflns_theta_full        28.02
_diffrn_measured_fraction_theta_full 0.940
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.065

#END