#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/24/2222401.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2222401
loop_
_publ_author_name
'Clark, George R.'
'Lensink, Cornelis'
'Slade, Angela T.'
'Wright, L. James'
_publ_section_title
;Bis[(1S*,2S*)-trans-1,2-bis(diphenylphosphinoxy)cyclohexane]chloridoruthenium(II)
 trifluoromethanesulfonate dichloromethane disolvate
;
_journal_coeditor_code           LH2843
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m804
_journal_page_last               m805
_journal_paper_doi               10.1107/S1600536809023034
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Ru Cl (C30 H30 O2 P2)2]C F3 S O3 ,2C H2 Cl2'
_chemical_formula_moiety
'C60 H60 Cl O4 P4 Ru +, C F3 O3 S -, 2(C H2 Cl2)'
_chemical_formula_sum            'C63 H64 Cl5 F3 O7 P4 Ru S'
_chemical_formula_weight         1424.40
_chemical_name_systematic
;
Bis[(1S*,2S*)-trans-1,2-
bis(diphenylphosphinoxy)cyclohexane]chloridoruthenium(II)
trifluoromethanesulfonate dichloromethane disolvate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.7887(5)
_cell_length_b                   22.9766(6)
_cell_length_c                   32.6782(9)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      25.77
_cell_measurement_theta_min      1.63
_cell_volume                     12605.5(6)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-III (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'Area detector ω scans'
_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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            70582
_diffrn_reflns_theta_full        25.77
_diffrn_reflns_theta_max         25.77
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.930163
_exptl_absorpt_correction_T_min  0.807669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5840
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.099
_refine_diff_density_min         -1.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         12041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0418P)²+54.6685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                8363
_reflns_number_total             12041
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2843.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     -p_2ac_2ab
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               2222401
_cod_database_fobs_code          2222401
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.36096(2) 0.821139(16) 0.162484(11) 0.01309(10) Uani d . 1 . .
Cl Cl1 0.34785(8) 0.81826(6) 0.23509(4) 0.0285(3) Uani d . 1 . .
Cl Cl2 0.78357(12) 0.81608(10) 0.12744(9) 0.0868(8) Uani d . 1 . .
Cl Cl3 0.94715(12) 0.78269(9) 0.14459(7) 0.0707(6) Uani d . 1 . .
Cl Cl4 0.84460(11) 0.69420(9) 0.05105(5) 0.0596(5) Uani d . 1 . .
Cl Cl5 0.90640(12) 0.59698(9) 0.09840(8) 0.0778(7) Uani d . 1 . .
S S 0.64455(8) 0.55087(6) 0.10378(4) 0.0245(3) Uani d . 1 . .
P P1 0.41043(7) 0.72403(5) 0.17001(4) 0.0154(3) Uani d . 1 . .
P P2 0.28069(7) 0.79050(5) 0.11283(4) 0.0149(3) Uani d . 1 . .
P P3 0.44373(7) 0.85361(5) 0.11368(4) 0.0146(3) Uani d . 1 . .
P P4 0.31043(7) 0.91891(5) 0.17092(4) 0.0155(3) Uani d . 1 . .
F F1 0.7117(2) 0.49198(16) 0.04455(11) 0.0509(10) Uani d . 1 . .
F F2 0.6522(2) 0.43894(14) 0.08938(10) 0.0469(9) Uani d . 1 . .
F F3 0.5832(2) 0.48723(15) 0.04537(11) 0.0473(9) Uani d . 1 . .
O O1 0.39459(19) 0.67565(14) 0.13525(10) 0.0182(7) Uani d . 1 . .
O O2 0.32316(18) 0.75725(13) 0.07524(10) 0.0169(7) Uani d . 1 . .
O O3 0.40149(19) 0.89216(13) 0.07866(9) 0.0166(7) Uani d . 1 . .
O O4 0.3252(2) 0.96987(14) 0.13792(10) 0.0197(7) Uani d . 1 . .
O O5 0.6393(2) 0.60028(15) 0.07688(10) 0.0266(8) Uani d . 1 . .
O O6 0.5733(2) 0.53826(18) 0.12712(11) 0.0346(10) Uani d . 1 . .
O O7 0.7175(2) 0.54643(15) 0.12665(11) 0.0251(8) Uani d . 1 . .
C C1 0.4121(3) 0.6764(2) 0.09159(14) 0.0189(10) Uani d . 1 . .
H H1 0.4572 0.7023 0.0858 0.023 Uiso calc R 1 . .
C C2 0.4320(3) 0.6141(2) 0.07991(15) 0.0216(11) Uani d . 1 . .
H H2A 0.3877 0.5888 0.0869 0.026 Uiso calc R 1 . .
H H2B 0.4783 0.6011 0.0951 0.026 Uiso calc R 1 . .
C C3 0.4486(3) 0.6101(2) 0.03408(16) 0.0265(12) Uani d . 1 . .
H H3A 0.4942 0.6342 0.0274 0.032 Uiso calc R 1 . .
H H3B 0.4616 0.5702 0.0270 0.032 Uiso calc R 1 . .
C C4 0.3771(3) 0.6298(2) 0.00926(17) 0.0269(12) Uani d . 1 . .
H H4A 0.3339 0.6022 0.0129 0.032 Uiso calc R 1 . .
H H4B 0.3910 0.6304 -0.0195 0.032 Uiso calc R 1 . .
C C5 0.3492(3) 0.6903(2) 0.02230(15) 0.0225(11) Uani d . 1 . .
H H5A 0.2988 0.6988 0.0091 0.027 Uiso calc R 1 . .
H H5B 0.3877 0.7189 0.0130 0.027 Uiso calc R 1 . .
C C6 0.3390(3) 0.6960(2) 0.06875(15) 0.0188(11) Uani d . 1 . .
H H6 0.2930 0.6730 0.0776 0.023 Uiso calc R 1 . .
C C11 0.3956(3) 0.9549(2) 0.07476(15) 0.0191(11) Uani d . 1 . .
H H11 0.4409 0.9731 0.0887 0.023 Uiso calc R 1 . .
C C12 0.4000(3) 0.9688(2) 0.02941(15) 0.0276(12) Uani d . 1 . .
H H12A 0.3582 0.9480 0.0150 0.033 Uiso calc R 1 . .
H H12B 0.4509 0.9562 0.0186 0.033 Uiso calc R 1 . .
C C13 0.3902(3) 1.0340(2) 0.02276(17) 0.0305(13) Uani d . 1 . .
H H13A 0.4341 1.0545 0.0355 0.037 Uiso calc R 1 . .
H H13B 0.3911 1.0425 -0.0063 0.037 Uiso calc R 1 . .
C C14 0.3118(3) 1.0549(2) 0.04109(16) 0.0280(12) Uani d . 1 . .
H H14A 0.3071 1.0966 0.0374 0.034 Uiso calc R 1 . .
H H14B 0.2678 1.0364 0.0270 0.034 Uiso calc R 1 . .
C C15 0.3077(3) 1.0405(2) 0.08646(15) 0.0216(11) Uani d . 1 . .
H H15A 0.2564 1.0527 0.0972 0.026 Uiso calc R 1 . .
H H15B 0.3487 1.0620 0.1009 0.026 Uiso calc R 1 . .
C C16 0.3188(3) 0.9755(2) 0.09446(15) 0.0193(11) Uani d . 1 . .
H H16 0.2733 0.9533 0.0841 0.023 Uiso calc R 1 . .
C C21 0.5168(3) 0.7227(2) 0.18084(14) 0.0157(10) Uani d . 1 . .
C C22 0.5640(3) 0.6762(2) 0.16839(15) 0.0212(11) Uani d . 1 . .
H H22 0.5415 0.6455 0.1540 0.025 Uiso calc R 1 . .
C C23 0.6445(3) 0.6759(2) 0.17755(16) 0.0244(11) Uani d . 1 . .
H H23 0.6760 0.6448 0.1690 0.029 Uiso calc R 1 . .
C C24 0.6787(3) 0.7212(2) 0.19929(16) 0.0233(11) Uani d . 1 . .
H H24 0.7327 0.7206 0.2055 0.028 Uiso calc R 1 . .
C C25 0.6320(3) 0.7673(2) 0.21173(16) 0.0228(11) Uani d . 1 . .
H H25 0.6549 0.7979 0.2261 0.027 Uiso calc R 1 . .
C C26 0.5511(3) 0.7682(2) 0.20297(15) 0.0200(11) Uani d . 1 . .
H H26 0.5198 0.7992 0.2118 0.024 Uiso calc R 1 . .
C C31 0.3744(3) 0.6792(2) 0.21264(14) 0.0181(10) Uani d . 1 . .
C C32 0.3181(3) 0.6356(2) 0.20568(16) 0.0228(11) Uani d . 1 . .
H H32 0.2978 0.6299 0.1795 0.027 Uiso calc R 1 . .
C C33 0.2924(3) 0.6005(2) 0.23776(18) 0.0300(13) Uani d . 1 . .
H H33 0.2555 0.5712 0.2329 0.036 Uiso calc R 1 . .
C C34 0.3217(3) 0.6093(2) 0.27698(18) 0.0317(14) Uani d . 1 . .
H H34 0.3032 0.5866 0.2985 0.038 Uiso calc R 1 . .
C C35 0.3783(3) 0.6518(2) 0.28402(17) 0.0276(13) Uani d . 1 . .
H H35 0.3989 0.6570 0.3102 0.033 Uiso calc R 1 . .
C C36 0.4044(3) 0.6869(2) 0.25212(15) 0.0203(11) Uani d . 1 . .
H H36 0.4422 0.7156 0.2571 0.024 Uiso calc R 1 . .
C C41 0.2037(3) 0.7407(2) 0.13072(15) 0.0179(10) Uani d . 1 . .
C C42 0.1524(3) 0.7164(2) 0.10137(16) 0.0216(11) Uani d . 1 . .
H H42 0.1591 0.7254 0.0738 0.026 Uiso calc R 1 . .
C C43 0.0919(3) 0.6794(2) 0.11334(16) 0.0240(11) Uani d . 1 . .
H H43 0.0581 0.6634 0.0938 0.029 Uiso calc R 1 . .
C C44 0.0816(3) 0.6659(2) 0.15415(17) 0.0277(12) Uani d . 1 . .
H H44 0.0410 0.6406 0.1619 0.033 Uiso calc R 1 . .
C C45 0.1309(3) 0.6896(2) 0.18354(17) 0.0241(11) Uani d . 1 . .
H H45 0.1233 0.6806 0.2110 0.029 Uiso calc R 1 . .
C C46 0.1924(3) 0.7271(2) 0.17193(15) 0.0183(11) Uani d . 1 . .
H H46 0.2257 0.7431 0.1917 0.022 Uiso calc R 1 . .
C C51 0.2204(3) 0.8402(2) 0.08235(14) 0.0175(10) Uani d . 1 . .
C C52 0.2425(3) 0.8541(2) 0.04189(15) 0.0204(11) Uani d . 1 . .
H H52 0.2892 0.8389 0.0309 0.024 Uiso calc R 1 . .
C C53 0.1951(3) 0.8901(2) 0.01849(16) 0.0279(13) Uani d . 1 . .
H H53 0.2103 0.8992 -0.0081 0.033 Uiso calc R 1 . .
C C54 0.1253(3) 0.9129(2) 0.03420(17) 0.0301(13) Uani d . 1 . .
H H54 0.0943 0.9379 0.0185 0.036 Uiso calc R 1 . .
C C55 0.1021(3) 0.8983(2) 0.07345(17) 0.0284(13) Uani d . 1 . .
H H55 0.0549 0.9132 0.0841 0.034 Uiso calc R 1 . .
C C56 0.1484(3) 0.8617(2) 0.09692(16) 0.0217(11) Uani d . 1 . .
H H56 0.1312 0.8512 0.1230 0.026 Uiso calc R 1 . .
C C61 0.5054(3) 0.80913(19) 0.07959(15) 0.0162(10) Uani d . 1 . .
C C62 0.5730(3) 0.7816(2) 0.09426(16) 0.0206(11) Uani d . 1 . .
H H62 0.5861 0.7846 0.1218 0.025 Uiso calc R 1 . .
C C63 0.6215(3) 0.7497(2) 0.06817(17) 0.0248(12) Uani d . 1 . .
H H63 0.6662 0.7307 0.0784 0.030 Uiso calc R 1 . .
C C64 0.6033(3) 0.7460(2) 0.02706(17) 0.0294(13) Uani d . 1 . .
H H64 0.6355 0.7244 0.0096 0.035 Uiso calc R 1 . .
C C65 0.5375(3) 0.7744(2) 0.01185(17) 0.0271(12) Uani d . 1 . .
H H65 0.5260 0.7726 -0.0160 0.033 Uiso calc R 1 . .
C C66 0.4880(3) 0.8058(2) 0.03791(15) 0.0219(11) Uani d . 1 . .
H H66 0.4433 0.8246 0.0275 0.026 Uiso calc R 1 . .
C C71 0.5219(3) 0.8987(2) 0.13560(15) 0.0178(10) Uani d . 1 . .
C C72 0.5796(3) 0.9220(2) 0.10925(16) 0.0216(11) Uani d . 1 . .
H H72 0.5764 0.9149 0.0813 0.026 Uiso calc R 1 . .
C C73 0.6409(3) 0.9551(2) 0.12447(17) 0.0287(12) Uani d . 1 . .
H H73 0.6787 0.9708 0.1068 0.034 Uiso calc R 1 . .
C C74 0.6463(3) 0.9652(2) 0.16619(17) 0.0290(12) Uani d . 1 . .
H H74 0.6884 0.9871 0.1764 0.035 Uiso calc R 1 . .
C C75 0.5903(3) 0.9432(2) 0.19249(16) 0.0257(12) Uani d . 1 . .
H H75 0.5944 0.9505 0.2204 0.031 Uiso calc R 1 . .
C C76 0.5274(3) 0.9100(2) 0.17760(15) 0.0207(11) Uani d . 1 . .
H H76 0.4893 0.8953 0.1955 0.025 Uiso calc R 1 . .
C C81 0.2040(3) 0.9219(2) 0.18108(15) 0.0196(11) Uani d . 1 . .
C C82 0.1647(3) 0.8756(2) 0.19968(15) 0.0222(11) Uani d . 1 . .
H H82 0.1933 0.8430 0.2079 0.027 Uiso calc R 1 . .
C C83 0.0830(3) 0.8777(2) 0.20608(16) 0.0280(12) Uani d . 1 . .
H H83 0.0570 0.8466 0.2185 0.034 Uiso calc R 1 . .
C C84 0.0406(3) 0.9262(3) 0.19393(18) 0.0357(14) Uani d . 1 . .
H H84 -0.0142 0.9274 0.1978 0.043 Uiso calc R 1 . .
C C85 0.0791(3) 0.9729(3) 0.17612(18) 0.0346(14) Uani d . 1 . .
H H85 0.0502 1.0057 0.1685 0.041 Uiso calc R 1 . .
C C86 0.1607(3) 0.9710(2) 0.16954(17) 0.0280(12) Uani d . 1 . .
H H86 0.1864 1.0025 0.1574 0.034 Uiso calc R 1 . .
C C91 0.3491(3) 0.9619(2) 0.21382(14) 0.0173(10) Uani d . 1 . .
C C92 0.4063(3) 1.0052(2) 0.20654(16) 0.0214(11) Uani d . 1 . .
H H92 0.4265 1.0102 0.1803 0.026 Uiso calc R 1 . .
C C93 0.4329(3) 1.0405(2) 0.23789(16) 0.0260(12) Uani d . 1 . .
H H93 0.4709 1.0690 0.2326 0.031 Uiso calc R 1 . .
C C94 0.4036(3) 1.0337(2) 0.27663(16) 0.0248(12) Uani d . 1 . .
H H94 0.4215 1.0576 0.2977 0.030 Uiso calc R 1 . .
C C95 0.3467(3) 0.9909(2) 0.28454(15) 0.0217(11) Uani d . 1 . .
H H95 0.3274 0.9859 0.3110 0.026 Uiso calc R 1 . .
C C96 0.3191(3) 0.9560(2) 0.25330(14) 0.0182(10) Uani d . 1 . .
H H96 0.2801 0.9283 0.2586 0.022 Uiso calc R 1 . .
C C97 0.6475(4) 0.4893(3) 0.06932(17) 0.0368(14) Uani d . 1 . .
C C98 0.8707(5) 0.8330(3) 0.1544(2) 0.063(2) Uani d . 1 . .
H H98A 0.8592 0.8334 0.1835 0.076 Uiso calc R 1 . .
H H98B 0.8885 0.8716 0.1467 0.076 Uiso calc R 1 . .
C C99 0.8341(4) 0.6512(3) 0.0950(2) 0.0473(17) Uani d . 1 . .
H H99A 0.8376 0.6760 0.1190 0.057 Uiso calc R 1 . .
H H99B 0.7818 0.6333 0.0949 0.057 Uiso calc R 1 . .
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'
F F 0.0171 0.0103 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P2 Ru P3 . . 87.81(5) y
P2 Ru Cl1 . . 131.42(5) y
P3 Ru Cl1 . . 140.73(5) y
P2 Ru P1 . . 89.44(4) y
P3 Ru P1 . . 99.68(4) y
Cl1 Ru P1 . . 84.49(4) y
P2 Ru P4 . . 99.48(4) y
P3 Ru P4 . . 89.39(4) y
Cl1 Ru P4 . . 83.10(4) y
P1 Ru P4 . . 167.55(4) y
O5 S O7 . . 115.2(2) ?
O5 S O6 . . 115.4(2) ?
O7 S O6 . . 114.6(2) ?
O5 S C97 . . 103.8(2) ?
O7 S C97 . . 104.2(3) ?
O6 S C97 . . 101.1(3) ?
O1 P1 C21 . . 106.7(2) ?
O1 P1 C31 . . 95.4(2) ?
C21 P1 C31 . . 99.6(2) ?
O1 P1 Ru . . 120.89(13) ?
C21 P1 Ru . . 112.07(16) ?
C31 P1 Ru . . 119.11(15) ?
O2 P2 C51 . . 97.2(2) ?
O2 P2 C41 . . 105.1(2) ?
C51 P2 C41 . . 100.0(2) ?
O2 P2 Ru . . 115.97(13) ?
C51 P2 Ru . . 122.52(16) ?
C41 P2 Ru . . 113.23(17) ?
O3 P3 C71 . . 106.5(2) ?
O3 P3 C61 . . 97.1(2) ?
C71 P3 C61 . . 98.6(2) ?
O3 P3 Ru . . 114.53(13) ?
C71 P3 Ru . . 110.89(17) ?
C61 P3 Ru . . 126.64(15) ?
O4 P4 C81 . . 104.2(2) ?
O4 P4 C91 . . 93.7(2) ?
C81 P4 C91 . . 100.8(2) ?
O4 P4 Ru . . 123.02(13) ?
C81 P4 Ru . . 113.65(17) ?
C91 P4 Ru . . 117.66(15) ?
C1 O1 P1 . . 130.4(3) ?
C6 O2 P2 . . 130.8(3) ?
C11 O3 P3 . . 129.7(3) ?
C16 O4 P4 . . 136.0(3) ?
O1 C1 C6 . . 108.9(4) ?
O1 C1 C2 . . 106.1(4) ?
C6 C1 C2 . . 109.6(4) ?
O1 C1 H1 . . 110.7 ?
C6 C1 H1 . . 110.7 ?
C2 C1 H1 . . 110.7 ?
C1 C2 C3 . . 110.1(4) ?
C1 C2 H2A . . 109.6 ?
C3 C2 H2A . . 109.6 ?
C1 C2 H2B . . 109.6 ?
C3 C2 H2B . . 109.6 ?
H2A C2 H2B . . 108.2 ?
C4 C3 C2 . . 111.2(4) ?
C4 C3 H3A . . 109.4 ?
C2 C3 H3A . . 109.4 ?
C4 C3 H3B . . 109.4 ?
C2 C3 H3B . . 109.4 ?
H3A C3 H3B . . 108.0 ?
C3 C4 C5 . . 111.4(4) ?
C3 C4 H4A . . 109.4 ?
C5 C4 H4A . . 109.4 ?
C3 C4 H4B . . 109.4 ?
C5 C4 H4B . . 109.4 ?
H4A C4 H4B . . 108.0 ?
C4 C5 C6 . . 112.9(4) ?
C4 C5 H5A . . 109.0 ?
C6 C5 H5A . . 109.0 ?
C4 C5 H5B . . 109.0 ?
C6 C5 H5B . . 109.0 ?
H5A C5 H5B . . 107.8 ?
O2 C6 C1 . . 111.6(4) ?
O2 C6 C5 . . 104.4(4) ?
C1 C6 C5 . . 112.0(4) ?
O2 C6 H6 . . 109.6 ?
C1 C6 H6 . . 109.6 ?
C5 C6 H6 . . 109.6 ?
O3 C11 C16 . . 109.3(4) ?
O3 C11 C12 . . 106.9(4) ?
C16 C11 C12 . . 112.9(4) ?
O3 C11 H11 . . 109.2 ?
C16 C11 H11 . . 109.2 ?
C12 C11 H11 . . 109.2 ?
C11 C12 C13 . . 109.9(4) ?
C11 C12 H12A . . 109.7 ?
C13 C12 H12A . . 109.7 ?
C11 C12 H12B . . 109.7 ?
C13 C12 H12B . . 109.7 ?
H12A C12 H12B . . 108.2 ?
C14 C13 C12 . . 110.3(4) ?
C14 C13 H13A . . 109.6 ?
C12 C13 H13A . . 109.6 ?
C14 C13 H13B . . 109.6 ?
C12 C13 H13B . . 109.6 ?
H13A C13 H13B . . 108.1 ?
C15 C14 C13 . . 110.8(4) ?
C15 C14 H14A . . 109.5 ?
C13 C14 H14A . . 109.5 ?
C15 C14 H14B . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 108.1 ?
C14 C15 C16 . . 112.0(4) ?
C14 C15 H15A . . 109.2 ?
C16 C15 H15A . . 109.2 ?
C14 C15 H15B . . 109.2 ?
C16 C15 H15B . . 109.2 ?
H15A C15 H15B . . 107.9 ?
O4 C16 C11 . . 109.2(4) ?
O4 C16 C15 . . 105.5(4) ?
C11 C16 C15 . . 109.7(4) ?
O4 C16 H16 . . 110.8 ?
C11 C16 H16 . . 110.8 ?
C15 C16 H16 . . 110.8 ?
C22 C21 C26 . . 119.5(4) ?
C22 C21 P1 . . 121.0(4) ?
C26 C21 P1 . . 119.5(4) ?
C23 C22 C21 . . 119.8(5) ?
C23 C22 H22 . . 120.1 ?
C21 C22 H22 . . 120.1 ?
C22 C23 C24 . . 120.7(5) ?
C22 C23 H23 . . 119.7 ?
C24 C23 H23 . . 119.7 ?
C25 C24 C23 . . 119.6(5) ?
C25 C24 H24 . . 120.2 ?
C23 C24 H24 . . 120.2 ?
C24 C25 C26 . . 120.5(5) ?
C24 C25 H25 . . 119.7 ?
C26 C25 H25 . . 119.7 ?
C25 C26 C21 . . 119.9(4) ?
C25 C26 H26 . . 120.0 ?
C21 C26 H26 . . 120.0 ?
C32 C31 C36 . . 119.0(4) ?
C32 C31 P1 . . 120.2(4) ?
C36 C31 P1 . . 120.8(4) ?
C33 C32 C31 . . 120.2(5) ?
C33 C32 H32 . . 119.9 ?
C31 C32 H32 . . 119.9 ?
C34 C33 C32 . . 120.2(5) ?
C34 C33 H33 . . 119.9 ?
C32 C33 H33 . . 119.9 ?
C35 C34 C33 . . 120.0(5) ?
C35 C34 H34 . . 120.0 ?
C33 C34 H34 . . 120.0 ?
C34 C35 C36 . . 120.1(5) ?
C34 C35 H35 . . 119.9 ?
C36 C35 H35 . . 119.9 ?
C35 C36 C31 . . 120.4(5) ?
C35 C36 H36 . . 119.8 ?
C31 C36 H36 . . 119.8 ?
C46 C41 C42 . . 119.2(4) ?
C46 C41 P2 . . 123.1(4) ?
C42 C41 P2 . . 117.7(4) ?
C43 C42 C41 . . 120.1(5) ?
C43 C42 H42 . . 119.9 ?
C41 C42 H42 . . 119.9 ?
C44 C43 C42 . . 120.3(5) ?
C44 C43 H43 . . 119.9 ?
C42 C43 H43 . . 119.9 ?
C43 C44 C45 . . 120.5(5) ?
C43 C44 H44 . . 119.7 ?
C45 C44 H44 . . 119.7 ?
C44 C45 C46 . . 119.9(5) ?
C44 C45 H45 . . 120.1 ?
C46 C45 H45 . . 120.1 ?
C41 C46 C45 . . 120.0(5) ?
C41 C46 H46 . . 120.0 ?
C45 C46 H46 . . 120.0 ?
C56 C51 C52 . . 118.0(4) ?
C56 C51 P2 . . 121.3(4) ?
C52 C51 P2 . . 120.6(4) ?
C53 C52 C51 . . 120.3(5) ?
C53 C52 H52 . . 119.8 ?
C51 C52 H52 . . 119.8 ?
C52 C53 C54 . . 120.7(5) ?
C52 C53 H53 . . 119.7 ?
C54 C53 H53 . . 119.7 ?
C55 C54 C53 . . 119.5(5) ?
C55 C54 H54 . . 120.3 ?
C53 C54 H54 . . 120.3 ?
C56 C55 C54 . . 120.3(5) ?
C56 C55 H55 . . 119.8 ?
C54 C55 H55 . . 119.8 ?
C55 C56 C51 . . 121.2(5) ?
C55 C56 H56 . . 119.4 ?
C51 C56 H56 . . 119.4 ?
C62 C61 C66 . . 119.0(4) ?
C62 C61 P3 . . 120.5(4) ?
C66 C61 P3 . . 120.4(4) ?
C61 C62 C63 . . 120.6(5) ?
C61 C62 H62 . . 119.7 ?
C63 C62 H62 . . 119.7 ?
C64 C63 C62 . . 120.0(5) ?
C64 C63 H63 . . 120.0 ?
C62 C63 H63 . . 120.0 ?
C65 C64 C63 . . 120.1(5) ?
C65 C64 H64 . . 120.0 ?
C63 C64 H64 . . 120.0 ?
C64 C65 C66 . . 120.2(5) ?
C64 C65 H65 . . 119.9 ?
C66 C65 H65 . . 119.9 ?
C65 C66 C61 . . 120.1(5) ?
C65 C66 H66 . . 120.0 ?
C61 C66 H66 . . 120.0 ?
C76 C71 C72 . . 119.1(4) ?
C76 C71 P3 . . 122.6(4) ?
C72 C71 P3 . . 118.3(4) ?
C73 C72 C71 . . 120.4(5) ?
C73 C72 H72 . . 119.8 ?
C71 C72 H72 . . 119.8 ?
C72 C73 C74 . . 119.8(5) ?
C72 C73 H73 . . 120.1 ?
C74 C73 H73 . . 120.1 ?
C75 C74 C73 . . 120.7(5) ?
C75 C74 H74 . . 119.6 ?
C73 C74 H74 . . 119.6 ?
C74 C75 C76 . . 120.2(5) ?
C74 C75 H75 . . 119.9 ?
C76 C75 H75 . . 119.9 ?
C75 C76 C71 . . 119.7(5) ?
C75 C76 H76 . . 120.2 ?
C71 C76 H76 . . 120.2 ?
C82 C81 C86 . . 119.3(5) ?
C82 C81 P4 . . 121.1(4) ?
C86 C81 P4 . . 119.6(4) ?
C83 C82 C81 . . 120.5(5) ?
C83 C82 H82 . . 119.7 ?
C81 C82 H82 . . 119.7 ?
C84 C83 C82 . . 119.6(5) ?
C84 C83 H83 . . 120.2 ?
C82 C83 H83 . . 120.2 ?
C83 C84 C85 . . 120.5(5) ?
C83 C84 H84 . . 119.7 ?
C85 C84 H84 . . 119.7 ?
C84 C85 C86 . . 120.2(5) ?
C84 C85 H85 . . 119.9 ?
C86 C85 H85 . . 119.9 ?
C85 C86 C81 . . 119.9(5) ?
C85 C86 H86 . . 120.0 ?
C81 C86 H86 . . 120.0 ?
C96 C91 C92 . . 118.3(4) ?
C96 C91 P4 . . 121.8(4) ?
C92 C91 P4 . . 119.7(4) ?
C93 C92 C91 . . 120.8(5) ?
C93 C92 H92 . . 119.6 ?
C91 C92 H92 . . 119.6 ?
C94 C93 C92 . . 120.1(5) ?
C94 C93 H93 . . 119.9 ?
C92 C93 H93 . . 119.9 ?
C93 C94 C95 . . 120.0(5) ?
C93 C94 H94 . . 120.0 ?
C95 C94 H94 . . 120.0 ?
C96 C95 C94 . . 120.2(5) ?
C96 C95 H95 . . 119.9 ?
C94 C95 H95 . . 119.9 ?
C95 C96 C91 . . 120.5(5) ?
C95 C96 H96 . . 119.8 ?
C91 C96 H96 . . 119.8 ?
F2 C97 F3 . . 107.9(5) ?
F2 C97 F1 . . 106.7(5) ?
F3 C97 F1 . . 107.2(5) ?
F2 C97 S . . 112.0(4) ?
F3 C97 S . . 111.8(4) ?
F1 C97 S . . 111.0(4) ?
Cl2 C98 Cl3 . . 111.9(4) ?
Cl2 C98 H98A . . 109.2 ?
Cl3 C98 H98A . . 109.2 ?
Cl2 C98 H98B . . 109.2 ?
Cl3 C98 H98B . . 109.2 ?
H98A C98 H98B . . 107.9 ?
Cl5 C99 Cl4 . . 112.6(4) ?
Cl5 C99 H99A . . 109.1 ?
Cl4 C99 H99A . . 109.1 ?
Cl5 C99 H99B . . 109.1 ?
Cl4 C99 H99B . . 109.1 ?
H99A C99 H99B . . 107.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru P2 . 2.2237(13) y
Ru P3 . 2.2430(13) y
Ru Cl1 . 2.3838(13) y
Ru P1 . 2.3935(12) y
Ru P4 . 2.4170(13) y
Cl2 C98 . 1.751(8) ?
Cl3 C98 . 1.757(7) ?
Cl4 C99 . 1.753(6) ?
Cl5 C99 . 1.743(7) ?
S O5 . 1.438(4) ?
S O7 . 1.439(4) ?
S O6 . 1.448(4) ?
S C97 . 1.809(6) ?
P1 O1 . 1.611(3) ?
P1 C21 . 1.821(5) ?
P1 C31 . 1.835(5) ?
P2 O2 . 1.613(3) ?
P2 C51 . 1.822(5) ?
P2 C41 . 1.823(5) ?
P3 O3 . 1.612(3) ?
P3 C71 . 1.820(5) ?
P3 C61 . 1.832(5) ?
P4 O4 . 1.611(3) ?
P4 C81 . 1.819(5) ?
P4 C91 . 1.834(5) ?
F1 C97 . 1.350(7) ?
F2 C97 . 1.332(6) ?
F3 C97 . 1.333(7) ?
O1 C1 . 1.457(6) ?
O2 C6 . 1.447(6) ?
O3 C11 . 1.451(6) ?
O4 C16 . 1.430(6) ?
C1 C6 . 1.505(7) ?
C1 C2 . 1.520(7) ?
C1 H1 . 0.9800 ?
C2 C3 . 1.526(7) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.519(7) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 C5 . 1.528(7) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.533(7) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 H6 . 0.9800 ?
C11 C16 . 1.517(7) ?
C11 C12 . 1.518(7) ?
C11 H11 . 0.9800 ?
C12 C13 . 1.523(7) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C14 . 1.523(8) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 C15 . 1.521(7) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 C16 . 1.527(7) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 H16 . 0.9800 ?
C21 C22 . 1.390(6) ?
C21 C26 . 1.396(7) ?
C22 C23 . 1.385(7) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.386(7) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.378(7) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.388(7) ?
C25 H25 . 0.9300 ?
C26 H26 . 0.9300 ?
C31 C32 . 1.396(7) ?
C31 C36 . 1.396(7) ?
C32 C33 . 1.390(7) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.387(8) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.383(8) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.388(7) ?
C35 H35 . 0.9300 ?
C36 H36 . 0.9300 ?
C41 C46 . 1.395(7) ?
C41 C42 . 1.404(7) ?
C42 C43 . 1.381(7) ?
C42 H42 . 0.9300 ?
C43 C44 . 1.380(7) ?
C43 H43 . 0.9300 ?
C44 C45 . 1.381(7) ?
C44 H44 . 0.9300 ?
C45 C46 . 1.397(7) ?
C45 H45 . 0.9300 ?
C46 H46 . 0.9300 ?
C51 C56 . 1.389(7) ?
C51 C52 . 1.410(7) ?
C52 C53 . 1.379(7) ?
C52 H52 . 0.9300 ?
C53 C54 . 1.383(8) ?
C53 H53 . 0.9300 ?
C54 C55 . 1.382(8) ?
C54 H54 . 0.9300 ?
C55 C56 . 1.379(7) ?
C55 H55 . 0.9300 ?
C56 H56 . 0.9300 ?
C61 C62 . 1.385(7) ?
C61 C66 . 1.395(7) ?
C62 C63 . 1.389(7) ?
C62 H62 . 0.9300 ?
C63 C64 . 1.380(8) ?
C63 H63 . 0.9300 ?
C64 C65 . 1.376(7) ?
C64 H64 . 0.9300 ?
C65 C66 . 1.391(7) ?
C65 H65 . 0.9300 ?
C66 H66 . 0.9300 ?
C71 C76 . 1.400(7) ?
C71 C72 . 1.402(7) ?
C72 C73 . 1.373(7) ?
C72 H72 . 0.9300 ?
C73 C74 . 1.386(8) ?
C73 H73 . 0.9300 ?
C74 C75 . 1.370(7) ?
C74 H74 . 0.9300 ?
C75 C76 . 1.391(7) ?
C75 H75 . 0.9300 ?
C76 H76 . 0.9300 ?
C81 C82 . 1.392(7) ?
C81 C86 . 1.394(7) ?
C82 C83 . 1.388(7) ?
C82 H82 . 0.9300 ?
C83 C84 . 1.380(8) ?
C83 H83 . 0.9300 ?
C84 C85 . 1.381(8) ?
C84 H84 . 0.9300 ?
C85 C86 . 1.388(8) ?
C85 H85 . 0.9300 ?
C86 H86 . 0.9300 ?
C91 C96 . 1.392(7) ?
C91 C92 . 1.403(7) ?
C92 C93 . 1.381(7) ?
C92 H92 . 0.9300 ?
C93 C94 . 1.368(7) ?
C93 H93 . 0.9300 ?
C94 C95 . 1.395(7) ?
C94 H94 . 0.9300 ?
C95 C96 . 1.379(7) ?
C95 H95 . 0.9300 ?
C96 H96 . 0.9300 ?
C98 H98A . 0.9700 ?
C98 H98B . 0.9700 ?
C99 H99A . 0.9700 ?
C99 H99B . 0.9700 ?
