# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2003

data_global

_journal_coden_Cambridge         440

loop_
_publ_author_name
'K. Caulton'
'John Huffman'
'A. V. Marchenko'
'A.N. Vedernikov'

_publ_contact_author_name        'Prof K Caulton'
_publ_contact_author_address     
;
Department of Chemistry
Indiana University
Bloomington
IN
47405
USA
;

_publ_contact_author_email       CAULTON@INDIANA.EDU

_publ_requested_journal          'New Journal of Chemistry'

_publ_section_title              
;
Evaluation of Energies of Isomeric SO2 Complexes
;

data_MSC01091
_database_code_CSD               200122

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H43 Cl O3 P2 Ru S'
_chemical_formula_weight         550.05

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   C2/c

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'
'-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                   21.693(4)
_cell_length_b                   8.7000(17)
_cell_length_c                   15.410(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.20(3)
_cell_angle_gamma                90.00
_cell_volume                     2538.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    112(2)
_cell_measurement_reflns_used    3833
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      29.99

_exptl_crystal_description       'cleaved plate'
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1152
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7976
_exptl_absorpt_correction_T_max  0.8948
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
? 
;

_diffrn_ambient_temperature      112(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_details      
'   0.30 degree frames measured for   3.16 seconds each'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_detector_area_resol_mean 44.52
_diffrn_standards_decay_%        0.000(1)
_diffrn_reflns_number            14166
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.58
_diffrn_reflns_theta_max         29.99
_reflns_number_total             3686
_reflns_number_gt                3039
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1999)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999), XTEL (local package)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XMView; WMView; local programs'
_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. 
;

_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^)+(0.0241P)^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         3686
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0234
_refine_ls_wR_factor_ref         0.0524
_refine_ls_wR_factor_gt          0.0502
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_restrained_S_all      0.945
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 1.0000 0.2537(3) 0.2500 0.0134(2) Uani 0.943(10) 2 d SP . .
Ru1A Ru 1.0000 0.305(4) 0.2500 0.0139(19) Uani 0.057(10) 2 d SP . .
P2 P 0.89876(2) 0.30156(4) 0.27105(3) 0.01573(11) Uani 1 1 d . . .
C3 C 0.88052(9) 0.50987(18) 0.27218(13) 0.0242(4) Uani 1 1 d . . .
C4 C 0.94400(11) 0.5949(2) 0.35453(16) 0.0323(4) Uani 1 1 d . . .
C5 C 0.85672(13) 0.5885(2) 0.17180(16) 0.0354(5) Uani 1 1 d . . .
C6 C 0.81389(8) 0.22907(19) 0.16755(13) 0.0250(4) Uani 1 1 d . . .
C7 C 0.74957(10) 0.2613(3) 0.18147(18) 0.0423(5) Uani 1 1 d . . .
C8 C 0.81447(11) 0.0616(2) 0.13940(16) 0.0346(4) Uani 1 1 d . . .
C9 C 0.91078(8) 0.23244(18) 0.39284(12) 0.0209(3) Uani 1 1 d . . .
C10 C 0.86429(12) 0.3067(3) 0.43132(16) 0.0345(4) Uani 1 1 d . . .
C11 C 0.90794(12) 0.0571(2) 0.39759(15) 0.0326(4) Uani 1 1 d . . .
S12 S 1.0000 -0.00890(8) 0.2500 0.0249(2) Uani 0.838(3) 2 d SP . .
O13 O 0.96374(8) -0.09762(17) 0.16039(13) 0.0361(6) Uani 0.824(5) 1 d P . .
Cl14 Cl 1.07778(7) 0.27588(17) 0.42883(9) 0.0226(3) Uani 0.50 1 d P . .
C15 C 1.0577(2) 0.2638(6) 0.3857(4) 0.0211(9) Uani 0.50 1 d P . .
O16 O 1.0928(3) 0.2791(6) 0.4666(3) 0.0312(10) Uani 0.50 1 d P . .
H1 H 0.8421(10) 0.513(2) 0.2849(14) 0.031(5) Uiso 1 1 d . . .
H2 H 0.9617(11) 0.548(2) 0.4201(17) 0.048(6) Uiso 1 1 d . . .
H3 H 0.9814(11) 0.606(2) 0.3404(16) 0.042(6) Uiso 1 1 d . . .
H4 H 0.9300(11) 0.696(3) 0.3620(16) 0.044(6) Uiso 1 1 d . . .
H5 H 0.8890(12) 0.572(2) 0.1464(16) 0.044(6) Uiso 1 1 d . . .
H6 H 0.8510(13) 0.701(3) 0.1772(18) 0.058(7) Uiso 1 1 d . . .
H7 H 0.8132(12) 0.552(2) 0.1242(16) 0.036(6) Uiso 1 1 d . . .
H8 H 0.8103(10) 0.293(2) 0.1121(15) 0.029(5) Uiso 1 1 d . . .
H9 H 0.7467(14) 0.371(3) 0.199(2) 0.073(8) Uiso 1 1 d . . .
H10 H 0.7079(14) 0.242(2) 0.119(2) 0.052(7) Uiso 1 1 d . . .
H11 H 0.7500(14) 0.187(3) 0.238(2) 0.076(8) Uiso 1 1 d . . .
H12 H 0.7679(12) 0.039(2) 0.0789(18) 0.054(7) Uiso 1 1 d . . .
H13 H 0.8193(12) -0.011(2) 0.1917(17) 0.049(6) Uiso 1 1 d . . .
H14 H 0.8495(9) 0.0415(18) 0.1223(13) 0.019(4) Uiso 1 1 d . . .
H15 H 0.9614(10) 0.2648(18) 0.4386(14) 0.026(5) Uiso 1 1 d . . .
H16 H 0.8773(11) 0.265(2) 0.4971(17) 0.036(6) Uiso 1 1 d . . .
H17 H 0.8192(13) 0.275(2) 0.3930(18) 0.048(7) Uiso 1 1 d . . .
H18 H 0.8688(13) 0.423(3) 0.4380(18) 0.067(8) Uiso 1 1 d . . .
H19 H 0.8591(13) 0.017(2) 0.3569(18) 0.052(7) Uiso 1 1 d . . .
H20 H 0.9227(11) 0.027(2) 0.4658(16) 0.044(6) Uiso 1 1 d . . .
H21 H 0.9365(11) 0.009(2) 0.3758(15) 0.035(6) Uiso 1 1 d . . .
H22 H 1.0000 0.430(4) 0.2500 0.065(10) Uiso 1 2 d S . .

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
Ru1 0.01248(10) 0.0161(6) 0.01157(11) 0.000 0.00579(7) 0.000
Ru1A 0.017(2) 0.000(7) 0.023(3) 0.000 0.0081(16) 0.000
P2 0.01518(19) 0.0160(2) 0.01753(19) 0.00009(14) 0.00920(16) -0.00029(14)
C3 0.0303(9) 0.0192(8) 0.0298(9) 0.0017(6) 0.0199(8) 0.0058(6)
C4 0.0463(12) 0.0202(9) 0.0386(11) -0.0063(7) 0.0271(10) -0.0035(8)
C5 0.0464(13) 0.0233(10) 0.0373(11) 0.0088(8) 0.0211(11) 0.0109(9)
C6 0.0173(7) 0.0317(10) 0.0231(8) -0.0007(7) 0.0077(6) -0.0023(6)
C7 0.0161(9) 0.0645(15) 0.0428(12) -0.0089(11) 0.0115(9) -0.0042(9)
C8 0.0321(11) 0.0346(11) 0.0317(11) -0.0107(8) 0.0114(9) -0.0138(8)
C9 0.0212(8) 0.0250(9) 0.0197(7) 0.0014(6) 0.0124(6) -0.0015(6)
C10 0.0378(12) 0.0459(12) 0.0322(10) 0.0044(9) 0.0267(10) 0.0055(9)
C11 0.0436(12) 0.0270(10) 0.0321(10) 0.0067(8) 0.0224(10) -0.0009(8)
S12 0.0255(4) 0.0231(4) 0.0309(4) 0.000 0.0176(3) 0.000
O13 0.0414(11) 0.0235(9) 0.0459(11) -0.0077(7) 0.0233(9) -0.0029(7)
Cl14 0.0164(8) 0.0391(7) 0.0092(7) -0.0054(8) 0.0037(7) -0.0043(6)
C15 0.016(2) 0.027(2) 0.024(2) -0.005(2) 0.013(2) -0.0044(18)
O16 0.023(2) 0.049(2) 0.017(2) -0.010(2) 0.006(2) -0.0059(15)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C15 1.843(5) . ?
Ru1 C15 1.843(5) 2_755 ?
Ru1 S12 2.285(3) . ?
Ru1 P2 2.4075(8) 2_755 ?
Ru1 P2 2.4075(8) . ?
Ru1 Cl14 2.4375(16) . ?
Ru1 Cl14 2.4375(16) 2_755 ?
Ru1A C15 1.875(8) 2_755 ?
Ru1A C15 1.875(8) . ?
Ru1A P2 2.3715(8) 2_755 ?
Ru1A P2 2.3715(8) . ?
Ru1A Cl14 2.443(4) 2_755 ?
Ru1A Cl14 2.443(4) . ?
Ru1A S12 2.73(4) . ?
P2 C3 1.8569(16) . ?
P2 C6 1.8617(18) . ?
P2 C9 1.8641(16) . ?
C3 C5 1.532(3) . ?
C3 C4 1.532(3) . ?
C6 C8 1.522(3) . ?
C6 C7 1.537(3) . ?
C9 C11 1.530(2) . ?
C9 C10 1.539(2) . ?
S12 O13 1.4358(17) . ?
S12 O13 1.4358(17) 2_755 ?
Cl14 O16 0.511(3) . ?
Cl14 C15 0.599(4) . ?
C15 O16 1.106(5) . ?

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
C15 Ru1 C15 174.5(4) . 2_755 ?
C15 Ru1 S12 92.73(19) . . ?
C15 Ru1 S12 92.73(19) 2_755 . ?
C15 Ru1 P2 89.14(14) . 2_755 ?
C15 Ru1 P2 89.91(14) 2_755 2_755 ?
S12 Ru1 P2 99.95(7) . 2_755 ?
C15 Ru1 P2 89.91(14) . . ?
C15 Ru1 P2 89.14(14) 2_755 . ?
S12 Ru1 P2 99.95(7) . . ?
P2 Ru1 P2 160.10(13) 2_755 . ?
C15 Ru1 Cl14 2.00(16) . . ?
C15 Ru1 Cl14 172.7(2) 2_755 . ?
S12 Ru1 Cl14 94.53(7) . . ?
P2 Ru1 Cl14 87.98(5) 2_755 . ?
P2 Ru1 Cl14 90.45(5) . . ?
C15 Ru1 Cl14 172.7(2) . 2_755 ?
C15 Ru1 Cl14 2.00(16) 2_755 2_755 ?
S12 Ru1 Cl14 94.53(7) . 2_755 ?
P2 Ru1 Cl14 90.45(5) 2_755 2_755 ?
P2 Ru1 Cl14 87.98(4) . 2_755 ?
Cl14 Ru1 Cl14 170.93(15) . 2_755 ?
C15 Ru1A C15 158(2) 2_755 . ?
C15 Ru1A P2 90.2(2) 2_755 2_755 ?
C15 Ru1A P2 89.5(2) . 2_755 ?
C15 Ru1A P2 89.5(2) 2_755 . ?
C15 Ru1A P2 90.2(2) . . ?
P2 Ru1A P2 178.6(17) 2_755 . ?
C15 Ru1A Cl14 5.1(3) 2_755 2_755 ?
C15 Ru1A Cl14 163.0(19) . 2_755 ?
P2 Ru1A Cl14 91.18(11) 2_755 2_755 ?
P2 Ru1A Cl14 88.68(11) . 2_755 ?
C15 Ru1A Cl14 163.0(19) 2_755 . ?
C15 Ru1A Cl14 5.1(3) . . ?
P2 Ru1A Cl14 88.68(11) 2_755 . ?
P2 Ru1A Cl14 91.18(11) . . ?
Cl14 Ru1A Cl14 168.1(17) 2_755 . ?
C15 Ru1A S12 79.0(11) 2_755 . ?
C15 Ru1A S12 79.0(11) . . ?
P2 Ru1A S12 89.3(9) 2_755 . ?
P2 Ru1A S12 89.3(9) . . ?
Cl14 Ru1A S12 84.1(8) 2_755 . ?
Cl14 Ru1A S12 84.1(8) . . ?
C3 P2 C6 102.27(8) . . ?
C3 P2 C9 103.36(7) . . ?
C6 P2 C9 110.32(8) . . ?
C3 P2 Ru1A 101.8(9) . . ?
C6 P2 Ru1A 118.8(3) . . ?
C9 P2 Ru1A 117.2(3) . . ?
C3 P2 Ru1 112.49(9) . . ?
C6 P2 Ru1 114.33(6) . . ?
C9 P2 Ru1 113.03(6) . . ?
Ru1A P2 Ru1 10.7(8) . . ?
C5 C3 C4 110.16(16) . . ?
C5 C3 P2 113.23(12) . . ?
C4 C3 P2 111.67(13) . . ?
C8 C6 C7 110.42(16) . . ?
C8 C6 P2 115.22(13) . . ?
C7 C6 P2 113.84(13) . . ?
C11 C9 C10 110.54(15) . . ?
C11 C9 P2 112.38(12) . . ?
C10 C9 P2 117.15(12) . . ?
O13 S12 O13 114.96(14) . 2_755 ?
O13 S12 Ru1 122.52(7) . . ?
O13 S12 Ru1 122.52(7) 2_755 . ?
O13 S12 Ru1A 122.52(7) . . ?
O13 S12 Ru1A 122.52(7) 2_755 . ?
Ru1 S12 Ru1A 0.0 . . ?
O16 Cl14 C15 170.8(7) . . ?
O16 Cl14 Ru1 176.3(7) . . ?
C15 Cl14 Ru1 6.2(5) . . ?
O16 Cl14 Ru1A 170.3(11) . . ?
C15 Cl14 Ru1A 16.3(10) . . ?
Ru1 Cl14 Ru1A 10.5(8) . . ?
Cl14 C15 O16 4.2(3) . . ?
Cl14 C15 Ru1 171.8(7) . . ?
O16 C15 Ru1 175.8(7) . . ?
Cl14 C15 Ru1A 158.6(13) . . ?
O16 C15 Ru1A 162.1(13) . . ?
Ru1 C15 Ru1A 13.7(10) . . ?
Cl14 O16 C15 5.0(4) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        29.99
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.066