# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 985979'
_audit_update_record             
;
2014-02-10 deposited with the CCDC.
2015-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H46 As2 Cl4 N2 O2 Ru S2'
_chemical_formula_sum            'C57 H46 As2 Cl4 N2 O2 Ru S2'
_chemical_formula_weight         1247.79

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'
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.0014(5)
_cell_length_b                   16.8333(6)
_cell_length_c                   24.6941(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.082(4)
_cell_angle_gamma                90
_cell_volume                     5321.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    13137
_cell_measurement_theta_min      2.9500
_cell_measurement_theta_max      39.2560

_exptl_crystal_description       
;
prism
;
_exptl_crystal_colour            
;
orange
;
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_F_000             2512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    1.853
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91954
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5081
_diffrn_reflns_number            67233
_diffrn_reflns_av_unetI/netI     0.0997
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.986
_diffrn_reflns_theta_max         41.152
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             34128
_reflns_number_gt                20683
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0326P)²+0.3681P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         34128
_refine_ls_number_parameters     669
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1124
_refine_ls_wR_factor_gt          0.0939
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.003
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.77326(2) 0.78820(2) 0.60784(2) 0.01229(3) Uani 1 1 d . . . . .
As1 As 0.85561(2) 0.70332(2) 0.54662(2) 0.01296(4) Uani 1 1 d . . . . .
As2 As 0.68007(2) 0.85906(2) 0.67185(2) 0.01372(4) Uani 1 1 d . . . . .
Cl Cl 0.88236(4) 0.72754(3) 0.68700(2) 0.02095(10) Uani 1 1 d . . . . .
S1 S 0.63825(4) 0.81903(3) 0.53145(2) 0.01511(9) Uani 1 1 d . . . . .
S2 S 0.46639(4) 0.68931(3) 0.52461(2) 0.02114(10) Uani 1 1 d . . . . .
O O 0.91955(14) 0.92298(10) 0.59894(7) 0.0300(4) Uani 1 1 d . . . . .
C C 0.86384(16) 0.87109(12) 0.60312(8) 0.0184(4) Uani 1 1 d . . . . .
O1 O 0.47768(12) 0.51865(9) 0.61224(6) 0.0238(3) Uani 1 1 d . . . . .
H1 H 0.5000 0.5628 0.6034 0.036 Uiso 1 1 calc R U . . .
N1 N 0.60737(13) 0.63446(9) 0.61591(7) 0.0154(3) Uani 1 1 d . . . . .
N2 N 0.64375(13) 0.70427(9) 0.59649(6) 0.0138(3) Uani 1 1 d . . . . .
C1 C 0.54691(17) 0.48680(12) 0.65350(8) 0.0190(4) Uani 1 1 d . . . . .
C2 C 0.52491(19) 0.40870(13) 0.66933(9) 0.0233(4) Uani 1 1 d . . . . .
H2A H 0.4644 0.3819 0.6510 0.028 Uiso 1 1 calc R U . . .
C3 C 0.59022(19) 0.37210(13) 0.71060(9) 0.0245(4) Uani 1 1 d . . . . .
H3A H 0.5753 0.3193 0.7205 0.029 Uiso 1 1 calc R U . . .
C4 C 0.68032(18) 0.41070(13) 0.73940(8) 0.0221(4) Uani 1 1 d . . . . .
C5 C 0.7453(2) 0.37380(15) 0.78415(10) 0.0334(6) Uani 1 1 d . . . . .
H5A H 0.7291 0.3217 0.7947 0.040 Uiso 1 1 calc R U . . .
C6 C 0.8307(2) 0.41132(16) 0.81244(10) 0.0348(6) Uani 1 1 d . . . . .
H6A H 0.8725 0.3861 0.8430 0.042 Uiso 1 1 calc R U . . .
C7 C 0.8565(2) 0.48724(15) 0.79625(9) 0.0299(5) Uani 1 1 d . . . . .
H7A H 0.9173 0.5129 0.8154 0.036 Uiso 1 1 calc R U . . .
C8 C 0.79530(17) 0.52516(13) 0.75318(8) 0.0216(4) Uani 1 1 d . . . . .
H8A H 0.8140 0.5770 0.7431 0.026 Uiso 1 1 calc R U . . .
C9 C 0.70481(17) 0.48872(12) 0.72334(8) 0.0180(4) Uani 1 1 d . . . . .
C10 C 0.63688(16) 0.52658(11) 0.67869(8) 0.0160(3) Uani 1 1 d . . . . .
C11 C 0.66559(16) 0.60220(11) 0.65763(7) 0.0155(3) Uani 1 1 d . . . . .
H11A H 0.7278 0.6281 0.6747 0.019 Uiso 1 1 calc R U . . .
C12 C 0.58358(15) 0.73467(11) 0.55326(7) 0.0138(3) Uani 1 1 d . . . . .
C13 C 0.40999(16) 0.76005(12) 0.47152(8) 0.0198(4) Uani 1 1 d . . . . .
H13A H 0.4632 0.8003 0.4669 0.024 Uiso 1 1 calc R U . . .
H13B H 0.3902 0.7317 0.4361 0.024 Uiso 1 1 calc R U . . .
C14 C 0.31555(17) 0.80104(13) 0.48550(9) 0.0211(4) Uani 1 1 d . . . . .
C15 C 0.3240(2) 0.86161(14) 0.52406(10) 0.0296(5) Uani 1 1 d . . . . .
H15A H 0.3910 0.8778 0.5425 0.036 Uiso 1 1 calc R U . . .
C16 C 0.2360(2) 0.89839(17) 0.53572(12) 0.0404(7) Uani 1 1 d . . . . .
H16A H 0.2429 0.9402 0.5620 0.049 Uiso 1 1 calc R U . . .
C17 C 0.1375(2) 0.87549(19) 0.50978(12) 0.0420(7) Uani 1 1 d . . . . .
H17A H 0.0771 0.9014 0.5180 0.050 Uiso 1 1 calc R U . . .
C18 C 0.1281(2) 0.81459(18) 0.47191(12) 0.0409(7) Uani 1 1 d . . . . .
H18A H 0.0608 0.7979 0.4541 0.049 Uiso 1 1 calc R U . . .
C19 C 0.21655(19) 0.77773(16) 0.45986(10) 0.0311(5) Uani 1 1 d . . . . .
H19A H 0.2094 0.7359 0.4337 0.037 Uiso 1 1 calc R U . . .
C1A C 0.59841(16) 0.78499(11) 0.70722(8) 0.0154(3) Uani 1 1 d . . . . .
C2A C 0.50211(16) 0.75681(12) 0.68004(8) 0.0179(4) Uani 1 1 d . . . . .
H2AA H 0.4703 0.7797 0.6461 0.021 Uiso 1 1 calc R U . . .
C3A C 0.45289(17) 0.69500(12) 0.70300(9) 0.0203(4) Uani 1 1 d . . . . .
H3AA H 0.3876 0.6755 0.6844 0.024 Uiso 1 1 calc R U . . .
C4A C 0.49865(18) 0.66183(13) 0.75278(9) 0.0232(4) Uani 1 1 d . . . . .
H4AA H 0.4651 0.6194 0.7681 0.028 Uiso 1 1 calc R U . . .
C5A C 0.59319(19) 0.69059(13) 0.78006(9) 0.0254(5) Uani 1 1 d . . . . .
H5AA H 0.6239 0.6687 0.8146 0.030 Uiso 1 1 calc R U . . .
C6A C 0.64345(17) 0.75178(12) 0.75692(8) 0.0207(4) Uani 1 1 d . . . . .
H6AA H 0.7091 0.7708 0.7754 0.025 Uiso 1 1 calc R U . . .
C1B C 0.75954(17) 0.91565(12) 0.73416(8) 0.0178(4) Uani 1 1 d . . . . .
C2B C 0.86704(17) 0.92163(13) 0.74129(8) 0.0220(4) Uani 1 1 d . . . . .
H2BA H 0.9041 0.8958 0.7164 0.026 Uiso 1 1 calc R U . . .
C3B C 0.92097(19) 0.96563(14) 0.78506(9) 0.0272(5) Uani 1 1 d . . . . .
H3BA H 0.9948 0.9705 0.7896 0.033 Uiso 1 1 calc R U . . .
C4B C 0.8671(2) 1.00227(15) 0.82193(9) 0.0293(5) Uani 1 1 d . . . . .
H4BA H 0.9040 1.0321 0.8518 0.035 Uiso 1 1 calc R U . . .
C5B C 0.7594(2) 0.99544(15) 0.81524(9) 0.0301(5) Uani 1 1 d . . . . .
H5BA H 0.7225 1.0203 0.8406 0.036 Uiso 1 1 calc R U . . .
C6B C 0.70555(18) 0.95220(13) 0.77138(9) 0.0238(4) Uani 1 1 d . . . . .
H6BA H 0.6317 0.9475 0.7667 0.029 Uiso 1 1 calc R U . . .
C1C C 0.57827(16) 0.93878(11) 0.64188(8) 0.0169(4) Uani 1 1 d . . . . .
C2C C 0.48772(17) 0.95125(12) 0.66361(8) 0.0190(4) Uani 1 1 d . . . . .
H2CA H 0.4748 0.9201 0.6938 0.023 Uiso 1 1 calc R U . . .
C3C C 0.41634(18) 1.00879(12) 0.64153(9) 0.0223(4) Uani 1 1 d . . . . .
H3CA H 0.3554 1.0175 0.6570 0.027 Uiso 1 1 calc R U . . .
C4C C 0.4335(2) 1.05342(13) 0.59709(9) 0.0273(5) Uani 1 1 d . . . . .
H4CA H 0.3841 1.0923 0.5816 0.033 Uiso 1 1 calc R U . . .
C5C C 0.5233(2) 1.04116(13) 0.57522(9) 0.0289(5) Uani 1 1 d . . . . .
H5CA H 0.5352 1.0718 0.5446 0.035 Uiso 1 1 calc R U . . .
C6C C 0.59596(19) 0.98483(12) 0.59754(9) 0.0230(4) Uani 1 1 d . . . . .
H6CA H 0.6579 0.9775 0.5826 0.028 Uiso 1 1 calc R U . . .
C1D C 0.84461(16) 0.73752(12) 0.47051(8) 0.0177(4) Uani 1 1 d . . . . .
C2D C 0.84156(17) 0.81869(13) 0.45995(8) 0.0202(4) Uani 1 1 d . . . . .
H2DA H 0.8363 0.8552 0.4887 0.024 Uiso 1 1 calc R U . . .
C3D C 0.84614(18) 0.84644(14) 0.40722(9) 0.0247(4) Uani 1 1 d . . . . .
H3DA H 0.8443 0.9019 0.4000 0.030 Uiso 1 1 calc R U . . .
C4D C 0.85344(19) 0.79310(15) 0.36544(9) 0.0280(5) Uani 1 1 d . . . . .
H4DA H 0.8570 0.8120 0.3296 0.034 Uiso 1 1 calc R U . . .
C5D C 0.8556(2) 0.71240(15) 0.37580(9) 0.0285(5) Uani 1 1 d . . . . .
H5DA H 0.8601 0.6760 0.3469 0.034 Uiso 1 1 calc R U . . .
C6D C 0.85109(18) 0.68409(14) 0.42826(8) 0.0232(4) Uani 1 1 d . . . . .
H6DA H 0.8524 0.6286 0.4352 0.028 Uiso 1 1 calc R U . . .
C1E C 0.79629(15) 0.59775(11) 0.54377(8) 0.0156(3) Uani 1 1 d . . . . .
C2E C 0.70506(16) 0.57899(12) 0.50760(8) 0.0188(4) Uani 1 1 d . . . . .
H2EA H 0.6772 0.6147 0.4790 0.023 Uiso 1 1 calc R U . . .
C3E C 0.65497(17) 0.50742(13) 0.51370(9) 0.0237(4) Uani 1 1 d . . . . .
H3EA H 0.5923 0.4945 0.4893 0.028 Uiso 1 1 calc R U . . .
C4E C 0.69562(19) 0.45498(13) 0.55490(9) 0.0253(5) Uani 1 1 d . . . . .
H4EA H 0.6604 0.4065 0.5590 0.030 Uiso 1 1 calc R U . . .
C5E C 0.78756(19) 0.47281(12) 0.59018(9) 0.0231(4) Uani 1 1 d . . . . .
H5EA H 0.8165 0.4360 0.6179 0.028 Uiso 1 1 calc R U . . .
C6E C 0.83727(17) 0.54427(12) 0.58510(8) 0.0191(4) Uani 1 1 d . . . . .
H6EA H 0.8996 0.5570 0.6098 0.023 Uiso 1 1 calc R U . . .
C1F C 1.00294(15) 0.67804(12) 0.56294(7) 0.0153(3) Uani 1 1 d . . . . .
C2F C 1.04105(17) 0.61511(13) 0.53562(8) 0.0206(4) Uani 1 1 d . . . . .
H2FA H 0.9940 0.5831 0.5111 0.025 Uiso 1 1 calc R U . . .
C3F C 1.14681(17) 0.59892(14) 0.54388(9) 0.0231(4) Uani 1 1 d . . . . .
H3FA H 1.1722 0.5555 0.5255 0.028 Uiso 1 1 calc R U . . .
C4F C 1.21556(17) 0.64607(14) 0.57903(9) 0.0242(4) Uani 1 1 d . . . . .
H4FA H 1.2885 0.6357 0.5843 0.029 Uiso 1 1 calc R U . . .
C5F C 1.17843(18) 0.70816(14) 0.60651(10) 0.0281(5) Uani 1 1 d . . . . .
H5FA H 1.2259 0.7404 0.6307 0.034 Uiso 1 1 calc R U . . .
C6F C 1.07178(17) 0.72389(13) 0.59902(9) 0.0221(4) Uani 1 1 d . . . . .
H6FA H 1.0464 0.7660 0.6187 0.027 Uiso 1 1 calc R U . . .
Cl1 Cl 1.25139(10) 0.68024(8) 0.77937(7) 0.0754(5) Uani 0.7937(16) 1 d D . P A
1
Cl2 Cl 1.09441(8) 0.78313(6) 0.81034(4) 0.0497(3) Uani 0.7937(16) 1 d D . P A 1
Cl3 Cl 1.09034(12) 0.61414(8) 0.83049(6) 0.0726(5) Uani 0.7937(16) 1 d D . P A
1
C1S C 1.1207(4) 0.6894(3) 0.78672(18) 0.0489(12) Uani 0.7937(16) 1 d D . P A 1
H1SA H 1.0763 0.6816 0.7497 0.059 Uiso 0.7937(16) 1 calc R U P A 1
Cl1B Cl 1.2936(3) 0.6886(2) 0.82748(16) 0.0472(10) Uani 0.2063(16) 1 d D . P A
2
Cl2B Cl 1.1471(3) 0.5765(2) 0.85896(16) 0.0417(9) Uani 0.2063(16) 1 d D . P A 2
Cl3B Cl 1.0887(4) 0.6756(3) 0.7638(2) 0.0544(12) Uani 0.2063(16) 1 d D . P A 2
C1SB C 1.1902(9) 0.6248(7) 0.8044(5) 0.037(3) Uani 0.2063(16) 1 d D . P A 2
H1SB H 1.2157 0.5833 0.7809 0.044 Uiso 0.2063(16) 1 calc R U P A 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 C 1.843(2) . ?
Ru N2 2.1783(16) . ?
Ru S1 2.3979(5) . ?
Ru Cl 2.4301(5) . ?
Ru As1 2.4576(2) . ?
Ru As2 2.4617(3) . ?
As1 C1E 1.9335(19) . ?
As1 C1F 1.935(2) . ?
As1 C1D 1.9469(19) . ?
As2 C1C 1.938(2) . ?
As2 C1A 1.9416(19) . ?
As2 C1B 1.946(2) . ?
S1 C12 1.7164(19) . ?
S2 C12 1.740(2) . ?
S2 C13 1.827(2) . ?
O C 1.151(2) . ?
O1 C1 1.347(3) . ?
O1 H1 0.8400 . ?
N1 C11 1.287(3) . ?
N1 N2 1.384(2) . ?
N2 C12 1.312(2) . ?
C1 C10 1.396(3) . ?
C1 C2 1.415(3) . ?
C2 C3 1.355(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.417(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.412(3) . ?
C4 C9 1.424(3) . ?
C5 C6 1.359(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.397(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.370(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.414(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.436(3) . ?
C10 C11 1.449(3) . ?
C11 H11A 0.9500 . ?
C13 C14 1.500(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.386(3) . ?
C14 C19 1.388(3) . ?
C15 C16 1.376(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.382(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.378(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.385(4) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C1A C6A 1.382(3) . ?
C1A C2A 1.396(3) . ?
C2A C3A 1.393(3) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.386(3) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.382(3) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.395(3) . ?
C5A H5AA 0.9500 . ?
C6A H6AA 0.9500 . ?
C1B C2B 1.382(3) . ?
C1B C6B 1.394(3) . ?
C2B C3B 1.394(3) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.387(3) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.386(3) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.388(3) . ?
C5B H5BA 0.9500 . ?
C6B H6BA 0.9500 . ?
C1C C2C 1.393(3) . ?
C1C C6C 1.393(3) . ?
C2C C3C 1.385(3) . ?
C2C H2CA 0.9500 . ?
C3C C4C 1.380(3) . ?
C3C H3CA 0.9500 . ?
C4C C5C 1.385(3) . ?
C4C H4CA 0.9500 . ?
C5C C6C 1.383(3) . ?
C5C H5CA 0.9500 . ?
C6C H6CA 0.9500 . ?
C1D C2D 1.390(3) . ?
C1D C6D 1.391(3) . ?
C2D C3D 1.394(3) . ?
C2D H2DA 0.9500 . ?
C3D C4D 1.383(3) . ?
C3D H3DA 0.9500 . ?
C4D C5D 1.382(3) . ?
C4D H4DA 0.9500 . ?
C5D C6D 1.391(3) . ?
C5D H5DA 0.9500 . ?
C6D H6DA 0.9500 . ?
C1E C2E 1.391(3) . ?
C1E C6E 1.395(3) . ?
C2E C3E 1.390(3) . ?
C2E H2EA 0.9500 . ?
C3E C4E 1.380(3) . ?
C3E H3EA 0.9500 . ?
C4E C5E 1.383(3) . ?
C4E H4EA 0.9500 . ?
C5E C6E 1.382(3) . ?
C5E H5EA 0.9500 . ?
C6E H6EA 0.9500 . ?
C1F C6F 1.383(3) . ?
C1F C2F 1.393(3) . ?
C2F C3F 1.381(3) . ?
C2F H2FA 0.9500 . ?
C3F C4F 1.382(3) . ?
C3F H3FA 0.9500 . ?
C4F C5F 1.379(3) . ?
C4F H4FA 0.9500 . ?
C5F C6F 1.392(3) . ?
C5F H5FA 0.9500 . ?
C6F H6FA 0.9500 . ?
Cl1 C1S 1.746(5) . ?
Cl2 C1S 1.737(5) . ?
Cl3 C1S 1.755(5) . ?
C1S H1SA 1.0000 . ?
Cl1B C1SB 1.738(11) . ?
Cl2B C1SB 1.749(11) . ?
Cl3B C1SB 1.736(11) . ?
C1SB H1SB 1.0000 . ?

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
C Ru N2 166.22(7) . . ?
C Ru S1 100.04(6) . . ?
N2 Ru S1 66.19(4) . . ?
C Ru Cl 94.56(6) . . ?
N2 Ru Cl 99.21(4) . . ?
S1 Ru Cl 165.378(18) . . ?
C Ru As1 92.83(6) . . ?
N2 Ru As1 87.36(4) . . ?
S1 Ru As1 88.835(14) . . ?
Cl Ru As1 89.699(14) . . ?
C Ru As2 93.76(6) . . ?
N2 Ru As2 86.59(4) . . ?
S1 Ru As2 91.458(14) . . ?
Cl Ru As2 88.319(14) . . ?
As1 Ru As2 173.255(9) . . ?
C1E As1 C1F 100.34(8) . . ?
C1E As1 C1D 105.98(8) . . ?
C1F As1 C1D 99.72(8) . . ?
C1E As1 Ru 110.05(5) . . ?
C1F As1 Ru 121.45(6) . . ?
C1D As1 Ru 117.10(6) . . ?
C1C As2 C1A 103.04(8) . . ?
C1C As2 C1B 101.27(9) . . ?
C1A As2 C1B 102.42(8) . . ?
C1C As2 Ru 118.06(6) . . ?
C1A As2 Ru 110.31(6) . . ?
C1B As2 Ru 119.48(6) . . ?
C12 S1 Ru 81.97(7) . . ?
C12 S2 C13 102.63(9) . . ?
O C Ru 178.48(19) . . ?
C1 O1 H1 109.5 . . ?
C11 N1 N2 116.55(17) . . ?
C12 N2 N1 114.96(16) . . ?
C12 N2 Ru 100.90(12) . . ?
N1 N2 Ru 144.08(12) . . ?
O1 C1 C10 122.89(18) . . ?
O1 C1 C2 115.98(19) . . ?
C10 C1 C2 121.11(19) . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C2 C3 C4 121.54(19) . . ?
C2 C3 H3A 119.2 . . ?
C4 C3 H3A 119.2 . . ?
C5 C4 C3 121.3(2) . . ?
C5 C4 C9 119.4(2) . . ?
C3 C4 C9 119.25(19) . . ?
C6 C5 C4 121.4(2) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C5 C6 C7 119.6(2) . . ?
C5 C6 H6A 120.2 . . ?
C7 C6 H6A 120.2 . . ?
C8 C7 C6 120.8(2) . . ?
C8 C7 H7A 119.6 . . ?
C6 C7 H7A 119.6 . . ?
C7 C8 C9 121.3(2) . . ?
C7 C8 H8A 119.3 . . ?
C9 C8 H8A 119.3 . . ?
C8 C9 C4 117.47(19) . . ?
C8 C9 C10 123.47(18) . . ?
C4 C9 C10 119.06(19) . . ?
C1 C10 C9 118.96(17) . . ?
C1 C10 C11 120.67(18) . . ?
C9 C10 C11 120.21(18) . . ?
N1 C11 C10 120.38(18) . . ?
N1 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
N2 C12 S1 110.94(14) . . ?
N2 C12 S2 120.98(14) . . ?
S1 C12 S2 128.07(11) . . ?
C14 C13 S2 112.12(14) . . ?
C14 C13 H13A 109.2 . . ?
S2 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
S2 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C19 118.5(2) . . ?
C15 C14 C13 121.8(2) . . ?
C19 C14 C13 119.7(2) . . ?
C16 C15 C14 120.4(2) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C15 C16 C17 121.0(3) . . ?
C15 C16 H16A 119.5 . . ?
C17 C16 H16A 119.5 . . ?
C18 C17 C16 119.1(3) . . ?
C18 C17 H17A 120.4 . . ?
C16 C17 H17A 120.4 . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C18 C19 C14 121.0(3) . . ?
C18 C19 H19A 119.5 . . ?
C14 C19 H19A 119.5 . . ?
C6A C1A C2A 119.63(18) . . ?
C6A C1A As2 118.63(15) . . ?
C2A C1A As2 121.14(14) . . ?
C3A C2A C1A 119.70(19) . . ?
C3A C2A H2AA 120.2 . . ?
C1A C2A H2AA 120.2 . . ?
C4A C3A C2A 120.4(2) . . ?
C4A C3A H3AA 119.8 . . ?
C2A C3A H3AA 119.8 . . ?
C5A C4A C3A 119.9(2) . . ?
C5A C4A H4AA 120.1 . . ?
C3A C4A H4AA 120.1 . . ?
C4A C5A C6A 120.0(2) . . ?
C4A C5A H5AA 120.0 . . ?
C6A C5A H5AA 120.0 . . ?
C1A C6A C5A 120.4(2) . . ?
C1A C6A H6AA 119.8 . . ?
C5A C6A H6AA 119.8 . . ?
C2B C1B C6B 119.93(19) . . ?
C2B C1B As2 121.45(15) . . ?
C6B C1B As2 118.60(16) . . ?
C1B C2B C3B 119.9(2) . . ?
C1B C2B H2BA 120.1 . . ?
C3B C2B H2BA 120.1 . . ?
C4B C3B C2B 120.1(2) . . ?
C4B C3B H3BA 119.9 . . ?
C2B C3B H3BA 119.9 . . ?
C5B C4B C3B 120.1(2) . . ?
C5B C4B H4BA 120.0 . . ?
C3B C4B H4BA 120.0 . . ?
C4B C5B C6B 119.8(2) . . ?
C4B C5B H5BA 120.1 . . ?
C6B C5B H5BA 120.1 . . ?
C5B C6B C1B 120.2(2) . . ?
C5B C6B H6BA 119.9 . . ?
C1B C6B H6BA 119.9 . . ?
C2C C1C C6C 119.08(19) . . ?
C2C C1C As2 121.61(14) . . ?
C6C C1C As2 119.31(15) . . ?
C3C C2C C1C 120.46(19) . . ?
C3C C2C H2CA 119.8 . . ?
C1C C2C H2CA 119.8 . . ?
C4C C3C C2C 120.2(2) . . ?
C4C C3C H3CA 119.9 . . ?
C2C C3C H3CA 119.9 . . ?
C3C C4C C5C 119.6(2) . . ?
C3C C4C H4CA 120.2 . . ?
C5C C4C H4CA 120.2 . . ?
C4C C5C C6C 120.7(2) . . ?
C4C C5C H5CA 119.7 . . ?
C6C C5C H5CA 119.7 . . ?
C5C C6C C1C 120.0(2) . . ?
C5C C6C H6CA 120.0 . . ?
C1C C6C H6CA 120.0 . . ?
C2D C1D C6D 119.89(18) . . ?
C2D C1D As1 117.81(14) . . ?
C6D C1D As1 121.93(16) . . ?
C1D C2D C3D 120.0(2) . . ?
C1D C2D H2DA 120.0 . . ?
C3D C2D H2DA 120.0 . . ?
C4D C3D C2D 119.9(2) . . ?
C4D C3D H3DA 120.0 . . ?
C2D C3D H3DA 120.0 . . ?
C5D C4D C3D 120.1(2) . . ?
C5D C4D H4DA 119.9 . . ?
C3D C4D H4DA 119.9 . . ?
C4D C5D C6D 120.4(2) . . ?
C4D C5D H5DA 119.8 . . ?
C6D C5D H5DA 119.8 . . ?
C5D C6D C1D 119.7(2) . . ?
C5D C6D H6DA 120.2 . . ?
C1D C6D H6DA 120.2 . . ?
C2E C1E C6E 119.80(19) . . ?
C2E C1E As1 121.47(15) . . ?
C6E C1E As1 117.89(15) . . ?
C3E C2E C1E 119.4(2) . . ?
C3E C2E H2EA 120.3 . . ?
C1E C2E H2EA 120.3 . . ?
C4E C3E C2E 120.5(2) . . ?
C4E C3E H3EA 119.7 . . ?
C2E C3E H3EA 119.7 . . ?
C5E C4E C3E 120.2(2) . . ?
C5E C4E H4EA 119.9 . . ?
C3E C4E H4EA 119.9 . . ?
C4E C5E C6E 119.9(2) . . ?
C4E C5E H5EA 120.1 . . ?
C6E C5E H5EA 120.1 . . ?
C5E C6E C1E 120.2(2) . . ?
C5E C6E H6EA 119.9 . . ?
C1E C6E H6EA 119.9 . . ?
C6F C1F C2F 119.45(19) . . ?
C6F C1F As1 121.14(15) . . ?
C2F C1F As1 119.32(15) . . ?
C3F C2F C1F 120.5(2) . . ?
C3F C2F H2FA 119.7 . . ?
C1F C2F H2FA 119.7 . . ?
C2F C3F C4F 119.8(2) . . ?
C2F C3F H3FA 120.1 . . ?
C4F C3F H3FA 120.1 . . ?
C5F C4F C3F 120.0(2) . . ?
C5F C4F H4FA 120.0 . . ?
C3F C4F H4FA 120.0 . . ?
C4F C5F C6F 120.4(2) . . ?
C4F C5F H5FA 119.8 . . ?
C6F C5F H5FA 119.8 . . ?
C1F C6F C5F 119.8(2) . . ?
C1F C6F H6FA 120.1 . . ?
C5F C6F H6FA 120.1 . . ?
Cl2 C1S Cl1 111.6(3) . . ?
Cl2 C1S Cl3 111.7(2) . . ?
Cl1 C1S Cl3 109.2(3) . . ?
Cl2 C1S H1SA 108.1 . . ?
Cl1 C1S H1SA 108.1 . . ?
Cl3 C1S H1SA 108.1 . . ?
Cl1B C1SB Cl3B 110.5(7) . . ?
Cl1B C1SB Cl2B 111.6(6) . . ?
Cl3B C1SB Cl2B 111.1(7) . . ?
Cl1B C1SB H1SB 107.8 . . ?
Cl3B C1SB H1SB 107.8 . . ?
Cl2B C1SB H1SB 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 N1 N2 C12 178.65(17) . . . . ?
C11 N1 N2 Ru 2.2(3) . . . . ?
O1 C1 C2 C3 -179.8(2) . . . . ?
C10 C1 C2 C3 1.8(3) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
C2 C3 C4 C5 176.8(2) . . . . ?
C2 C3 C4 C9 -2.2(3) . . . . ?
C3 C4 C5 C6 -178.8(2) . . . . ?
C9 C4 C5 C6 0.3(4) . . . . ?
C4 C5 C6 C7 -1.6(4) . . . . ?
C5 C6 C7 C8 1.8(4) . . . . ?
C6 C7 C8 C9 -0.6(4) . . . . ?
C7 C8 C9 C4 -0.7(3) . . . . ?
C7 C8 C9 C10 178.6(2) . . . . ?
C5 C4 C9 C8 0.8(3) . . . . ?
C3 C4 C9 C8 179.93(19) . . . . ?
C5 C4 C9 C10 -178.5(2) . . . . ?
C3 C4 C9 C10 0.6(3) . . . . ?
O1 C1 C10 C9 178.40(18) . . . . ?
C2 C1 C10 C9 -3.4(3) . . . . ?
O1 C1 C10 C11 -6.2(3) . . . . ?
C2 C1 C10 C11 172.09(18) . . . . ?
C8 C9 C10 C1 -177.16(19) . . . . ?
C4 C9 C10 C1 2.1(3) . . . . ?
C8 C9 C10 C11 7.4(3) . . . . ?
C4 C9 C10 C11 -173.36(17) . . . . ?
N2 N1 C11 C10 -176.28(16) . . . . ?
C1 C10 C11 N1 1.3(3) . . . . ?
C9 C10 C11 N1 176.64(18) . . . . ?
N1 N2 C12 S1 -178.00(12) . . . . ?
Ru N2 C12 S1 -0.10(14) . . . . ?
N1 N2 C12 S2 1.0(2) . . . . ?
Ru N2 C12 S2 178.91(10) . . . . ?
Ru S1 C12 N2 0.09(13) . . . . ?
Ru S1 C12 S2 -178.83(13) . . . . ?
C13 S2 C12 N2 174.56(16) . . . . ?
C13 S2 C12 S1 -6.62(16) . . . . ?
C12 S2 C13 C14 -110.45(16) . . . . ?
S2 C13 C14 C15 76.4(2) . . . . ?
S2 C13 C14 C19 -102.9(2) . . . . ?
C19 C14 C15 C16 -1.1(4) . . . . ?
C13 C14 C15 C16 179.6(2) . . . . ?
C14 C15 C16 C17 0.6(4) . . . . ?
C15 C16 C17 C18 0.3(4) . . . . ?
C16 C17 C18 C19 -0.6(4) . . . . ?
C17 C18 C19 C14 0.1(4) . . . . ?
C15 C14 C19 C18 0.8(4) . . . . ?
C13 C14 C19 C18 -179.9(2) . . . . ?
C6A C1A C2A C3A -0.7(3) . . . . ?
As2 C1A C2A C3A 170.32(14) . . . . ?
C1A C2A C3A C4A 0.5(3) . . . . ?
C2A C3A C4A C5A 0.5(3) . . . . ?
C3A C4A C5A C6A -1.3(3) . . . . ?
C2A C1A C6A C5A -0.2(3) . . . . ?
As2 C1A C6A C5A -171.36(16) . . . . ?
C4A C5A C6A C1A 1.2(3) . . . . ?
C6B C1B C2B C3B -1.3(3) . . . . ?
As2 C1B C2B C3B 177.14(17) . . . . ?
C1B C2B C3B C4B 1.1(4) . . . . ?
C2B C3B C4B C5B -0.2(4) . . . . ?
C3B C4B C5B C6B -0.4(4) . . . . ?
C4B C5B C6B C1B 0.1(4) . . . . ?
C2B C1B C6B C5B 0.8(3) . . . . ?
As2 C1B C6B C5B -177.73(18) . . . . ?
C6C C1C C2C C3C -0.2(3) . . . . ?
As2 C1C C2C C3C 179.81(16) . . . . ?
C1C C2C C3C C4C 1.1(3) . . . . ?
C2C C3C C4C C5C -1.0(4) . . . . ?
C3C C4C C5C C6C -0.2(4) . . . . ?
C4C C5C C6C C1C 1.1(4) . . . . ?
C2C C1C C6C C5C -0.9(3) . . . . ?
As2 C1C C6C C5C 179.08(18) . . . . ?
C6D C1D C2D C3D -0.7(3) . . . . ?
As1 C1D C2D C3D 172.45(17) . . . . ?
C1D C2D C3D C4D 0.2(3) . . . . ?
C2D C3D C4D C5D 0.4(4) . . . . ?
C3D C4D C5D C6D -0.4(4) . . . . ?
C4D C5D C6D C1D -0.1(4) . . . . ?
C2D C1D C6D C5D 0.7(3) . . . . ?
As1 C1D C6D C5D -172.18(18) . . . . ?
C6E C1E C2E C3E 1.0(3) . . . . ?
As1 C1E C2E C3E -168.34(14) . . . . ?
C1E C2E C3E C4E -0.6(3) . . . . ?
C2E C3E C4E C5E -0.8(3) . . . . ?
C3E C4E C5E C6E 1.8(3) . . . . ?
C4E C5E C6E C1E -1.4(3) . . . . ?
C2E C1E C6E C5E 0.0(3) . . . . ?
As1 C1E C6E C5E 169.69(15) . . . . ?
C6F C1F C2F C3F -0.7(3) . . . . ?
As1 C1F C2F C3F 175.88(16) . . . . ?
C1F C2F C3F C4F -0.8(3) . . . . ?
C2F C3F C4F C5F 1.2(3) . . . . ?
C3F C4F C5F C6F -0.1(3) . . . . ?
C2F C1F C6F C5F 1.8(3) . . . . ?
As1 C1F C6F C5F -174.74(17) . . . . ?
C4F C5F C6F C1F -1.4(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
O1 H1 S2 0.84 2.87 3.5841(15) 144.6 .
O1 H1 N1 0.84 1.83 2.569(2) 145.8 .
C11 H11A Cl 0.95 2.59 3.494(2) 158.5 .
C13 H13A S1 0.99 2.56 3.232(2) 125.1 .
C2B H2BA Cl 0.95 2.93 3.550(2) 124.4 .
C1S H1SA Cl 1.00 2.83 3.662(5) 141.4 .

_refine_diff_density_max         1.359
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.145

_shelxl_version_number           2013-4



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ruapp_0m
_database_code_depnum_ccdc_archive 'CCDC 986059'
_audit_update_record             
;
2014-02-10 deposited with the CCDC.
2015-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H44 Cl N2 O2 P2 Ru S2'
_chemical_formula_sum            'C56 H44 Cl N2 O2 P2 Ru S2'
_chemical_formula_weight         1039.53

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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1
_space_group_name_Hall           '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.1173(5)
_cell_length_b                   14.4593(8)
_cell_length_c                   14.6783(8)
_cell_angle_alpha                88.900(2)
_cell_angle_beta                 71.657(2)
_cell_angle_gamma                85.455(2)
_cell_volume                     2835.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1066.0
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35422
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.1168
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         0.970
_diffrn_reflns_theta_max         31.60
_reflns_number_total             19045
_reflns_number_gt                9110
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.1000P)²+8.3258P] where P=(Fo²+2Fc²)/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     SHELXL
_refine_ls_extinction_coef       0.0002(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         19045
_refine_ls_number_parameters     619
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.1499
_refine_ls_wR_factor_gt          0.1228
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.008
_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 0.14049(4) 0.84120(4) 0.14711(4) 0.03616(17) Uani 1 1 d . . .
P1 P 0.09831(5) 0.70052(5) 0.08079(5) 0.0390(2) Uani 1 1 d . . .
C1B C 0.2010(6) 0.6363(6) -0.0236(6) 0.054(2) Uani 1 1 d . . .
C2B C 0.2117(8) 0.5401(8) -0.0291(8) 0.080(3) Uani 1 1 d . . .
H2B H 0.1749 0.5049 0.0215 0.120 Uiso 1 1 calc R . .
C3B C 0.2780(10) 0.4968(10) -0.1111(10) 0.103(4) Uani 1 1 d . . .
H3B H 0.2850 0.4325 -0.1166 0.155 Uiso 1 1 calc R . .
C4B C 0.3330(9) 0.5511(13) -0.1842(11) 0.112(5) Uani 1 1 d . . .
H4B H 0.3808 0.5221 -0.2366 0.168 Uiso 1 1 calc R . .
C5B C 0.3197(9) 0.6466(11) -0.1825(8) 0.096(4) Uani 1 1 d . . .
H5B H 0.3524 0.6823 -0.2346 0.143 Uiso 1 1 calc R . .
C6B C 0.2554(7) 0.6859(8) -0.0993(7) 0.077(3) Uani 1 1 d . . .
H6B H 0.2485 0.7502 -0.0943 0.115 Uiso 1 1 calc R . .
C7B C -0.0086(6) 0.7165(5) 0.0234(6) 0.0445(18) Uani 1 1 d . . .
C8B C -0.0785(6) 0.7904(7) 0.0472(6) 0.057(2) Uani 1 1 d . . .
H8B H -0.0736 0.8355 0.0895 0.085 Uiso 1 1 calc R . .
C9B C -0.1571(7) 0.7985(8) 0.0085(8) 0.075(3) Uani 1 1 d . . .
H9B H -0.2054 0.8480 0.0266 0.112 Uiso 1 1 calc R . .
C10B C -0.1635(8) 0.7347(8) -0.0554(8) 0.074(3) Uani 1 1 d . . .
H10B H -0.2159 0.7409 -0.0813 0.110 Uiso 1 1 calc R . .
C11B C -0.0948(9) 0.6630(8) -0.0812(8) 0.077(3) Uani 1 1 d . . .
H11B H -0.0997 0.6195 -0.1250 0.116 Uiso 1 1 calc R . .
C12B C -0.0143(7) 0.6525(6) -0.0424(7) 0.063(2) Uani 1 1 d . . .
H12B H 0.0340 0.6031 -0.0613 0.094 Uiso 1 1 calc R . .
C18B C 0.0495(7) 0.6056(5) 0.1760(6) 0.050(2) Uani 1 1 d . . .
C19B C -0.0490(8) 0.5839(7) 0.2020(7) 0.066(3) Uani 1 1 d . . .
C20B C -0.0822(9) 0.5232(8) 0.2763(9) 0.085(3) Uani 1 1 d . . .
H20B H -0.1487 0.5090 0.2946 0.128 Uiso 1 1 calc R . .
C21B C -0.0226(13) 0.4841(8) 0.3228(9) 0.096(4) Uani 1 1 d . . .
H21B H -0.0477 0.4433 0.3728 0.144 Uiso 1 1 calc R . .
C22B C 0.0759(12) 0.5038(7) 0.2972(8) 0.085(4) Uani 1 1 d . . .
H22B H 0.1173 0.4761 0.3298 0.128 Uiso 1 1 calc R . .
C23B C 0.1147(8) 0.5660(6) 0.2213(7) 0.066(3) Uani 1 1 d . . .
H23B H 0.1814 0.5797 0.2028 0.099 Uiso 1 1 calc R . .
P2 P 0.17852(6) 0.98411(5) 0.21223(6) 0.0450(2) Uani 1 1 d . . .
C1C C 0.0721(6) 1.0837(5) 0.2440(6) 0.0480(19) Uani 1 1 d . . .
C2C C -0.0013(6) 1.0890(6) 0.1997(6) 0.0505(19) Uani 1 1 d . . .
H2C H -0.0008 1.0426 0.1565 0.076 Uiso 1 1 calc R . .
C3C C -0.0740(8) 1.1597(6) 0.2174(7) 0.064(2) Uani 1 1 d . . .
H3C H -0.1224 1.1621 0.1864 0.096 Uiso 1 1 calc R . .
C4C C -0.0748(9) 1.2275(7) 0.2816(7) 0.075(3) Uani 1 1 d . . .
H4C H -0.1251 1.2755 0.2958 0.112 Uiso 1 1 calc R . .
C5C C -0.0021(11) 1.2251(7) 0.3251(8) 0.087(4) Uani 1 1 d . . .
H5C H -0.0015 1.2730 0.3663 0.130 Uiso 1 1 calc R . .
C6C C 0.0688(8) 1.1536(6) 0.3087(7) 0.065(3) Uani 1 1 d . . .
H6C H 0.1160 1.1512 0.3411 0.097 Uiso 1 1 calc R . .
C7C C 0.2897(7) 1.0496(7) 0.1338(9) 0.070(3) Uani 1 1 d . . .
C8C C 0.3192(9) 1.1247(9) 0.1787(11) 0.105(5) Uani 1 1 d . . .
H8C H 0.2904 1.1418 0.2429 0.158 Uiso 1 1 calc R . .
C9C C 0.4009(14) 1.1709(12) 0.1103(19) 0.149(9) Uani 1 1 d . . .
H9C H 0.4275 1.2179 0.1348 0.224 Uiso 1 1 calc R . .
C10C C 0.4406(11) 1.1529(16) 0.0179(19) 0.155(11) Uani 1 1 d . . .
H10C H 0.4885 1.1893 -0.0214 0.233 Uiso 1 1 calc R . .
C11C C 0.4084(9) 1.0771(12) -0.0195(13) 0.122(6) Uani 1 1 d . . .
H11C H 0.4378 1.0607 -0.0838 0.183 Uiso 1 1 calc R . .
C12C C 0.3335(7) 1.0265(8) 0.0384(9) 0.082(4) Uani 1 1 d . . .
H12C H 0.3126 0.9765 0.0128 0.123 Uiso 1 1 calc R . .
C13C C 0.2100(7) 0.9650(6) 0.3311(7) 0.057(2) Uani 1 1 d . . .
C14C C 0.3055(9) 0.9462(7) 0.3313(9) 0.078(3) Uani 1 1 d . . .
H14C H 0.3578 0.9494 0.2742 0.117 Uiso 1 1 calc R . .
C15C C 0.3268(12) 0.9220(9) 0.4155(12) 0.101(4) Uani 1 1 d . . .
H15C H 0.3928 0.9103 0.4149 0.151 Uiso 1 1 calc R . .
C16C C 0.2520(14) 0.9158(10) 0.4967(11) 0.108(5) Uani 1 1 d . . .
H16C H 0.2659 0.8982 0.5527 0.162 Uiso 1 1 calc R . .
C17C C 0.1539(12) 0.9351(8) 0.4992(9) 0.098(4) Uani 1 1 d . . .
H17C H 0.1025 0.9313 0.5569 0.146 Uiso 1 1 calc R . .
C18C C 0.1316(8) 0.9601(7) 0.4167(7) 0.067(3) Uani 1 1 d . . .
H18C H 0.0656 0.9734 0.4181 0.101 Uiso 1 1 calc R . .
Cl1 Cl 0.31585(15) 0.79475(18) 0.07828(17) 0.0622(6) Uani 1 1 d . . .
S1 S -0.02788(14) 0.85529(14) 0.25280(14) 0.0435(4) Uani 1 1 d . . .
C1X C 0.1289(6) 0.9055(6) 0.0416(6) 0.0455(18) Uani 1 1 d . . .
O1X O 0.1187(5) 0.9454(5) -0.0234(4) 0.0667(17) Uani 1 1 d . . .
O1A O 0.1821(5) 0.6454(6) 0.4968(5) 0.082(2) Uani 1 1 d . . .
H1A H 0.1606 0.6689 0.5504 0.098 Uiso 1 1 calc R . .
C1A C 0.2817(8) 0.6516(7) 0.4619(7) 0.066(3) Uani 1 1 d . . .
C2A C 0.3384(9) 0.6196(9) 0.5204(8) 0.086(3) Uani 1 1 d . . .
H2A H 0.3071 0.5939 0.5798 0.128 Uiso 1 1 calc R . .
C3A C 0.4396(9) 0.6258(9) 0.4909(9) 0.091(4) Uani 1 1 d . . .
H3A H 0.4758 0.6075 0.5321 0.136 Uiso 1 1 calc R . .
C4A C 0.4902(7) 0.6596(7) 0.3989(8) 0.065(3) Uani 1 1 d . . .
C5A C 0.5929(9) 0.6652(10) 0.3704(10) 0.089(4) Uani 1 1 d . . .
H5A H 0.6286 0.6450 0.4114 0.134 Uiso 1 1 calc R . .
C6A C 0.6410(9) 0.6994(9) 0.2846(12) 0.097(4) Uani 1 1 d . . .
H6A H 0.7099 0.7032 0.2669 0.145 Uiso 1 1 calc R . .
C7A C 0.5885(7) 0.7304(7) 0.2195(9) 0.076(3) Uani 1 1 d . . .
H7A H 0.6223 0.7530 0.1593 0.092 Uiso 1 1 calc R . .
C8A C 0.4869(7) 0.7256(7) 0.2487(8) 0.067(3) Uani 1 1 d . . .
H8A H 0.4520 0.7460 0.2070 0.101 Uiso 1 1 calc R . .
C9A C 0.4328(6) 0.6912(6) 0.3388(7) 0.054(2) Uani 1 1 d . . .
C10A C 0.3264(6) 0.6875(6) 0.3705(6) 0.0497(19) Uani 1 1 d . . .
C11A C 0.2666(6) 0.7269(5) 0.3136(6) 0.0440(17) Uani 1 1 d . . .
H11A H 0.2983 0.7509 0.2534 0.066 Uiso 1 1 calc R . .
N1A N 0.1708(5) 0.7294(4) 0.3442(5) 0.0423(14) Uani 1 1 d . . .
N2A N 0.1213(4) 0.7747(4) 0.2868(4) 0.0379(13) Uani 1 1 d . . .
S2 S -0.04024(16) 0.74844(18) 0.43838(15) 0.0569(6) Uani 1 1 d . . .
C12A C 0.0230(5) 0.7888(5) 0.3263(5) 0.0402(16) Uani 1 1 d . . .
C13A C -0.1685(6) 0.7765(9) 0.4384(8) 0.081(4) Uani 1 1 d . . .
H13A H -0.1843 0.8430 0.4444 2(2) Uiso 1 1 calc R . .
H13B H -0.1756 0.7565 0.3783 0.13(5) Uiso 1 1 calc R . .
C14A C -0.2403(6) 0.7282(7) 0.5213(6) 0.056(2) Uani 1 1 d . . .
C15A C -0.3214(8) 0.7806(9) 0.5781(9) 0.091(4) Uani 1 1 d . . .
H15A H -0.3282 0.8444 0.5694 0.136 Uiso 1 1 calc R . .
C16A C -0.3935(10) 0.7371(12) 0.6489(12) 0.127(6) Uani 1 1 d . . .
H16A H -0.4497 0.7720 0.6869 0.190 Uiso 1 1 calc R . .
C18A C -0.3063(11) 0.5947(10) 0.6112(10) 0.099(4) Uani 1 1 d . . .
H18A H -0.2991 0.5317 0.6235 0.148 Uiso 1 1 calc R . .
C17A C -0.3834(9) 0.6451(12) 0.6634(11) 0.107(5) Uani 1 1 d . . .
H17A H -0.4324 0.6175 0.7117 0.160 Uiso 1 1 calc R . .
C19A C -0.2325(9) 0.6357(8) 0.5348(8) 0.080(3) Uani 1 1 d . . .
H19A H -0.1792 0.5990 0.4946 0.121 Uiso 1 1 calc R . .


_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 C1X 1.836(8) . ?
Ru1 N2A 2.195(6) . ?
Ru1 S1 2.390(2) . ?
Ru1 Cl1 2.406(2) . ?
Ru1 P2 2.4590(10) . ?
Ru1 P1 2.4642(10) . ?
P1 C1B 1.938(8) . ?
P1 C7B 1.944(7) . ?
P1 C18B 1.945(8) . ?
C1B C6B 1.362(13) . ?
C1B C2B 1.388(14) . ?
C2B C3B 1.395(15) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.38(2) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.38(2) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.374(14) . ?
C5B H5B 0.9300 . ?
C6B H6B 0.9300 . ?
C7B C8B 1.367(11) . ?
C7B C12B 1.374(12) . ?
C8B C9B 1.393(12) . ?
C8B H8B 0.9300 . ?
C9B C10B 1.356(15) . ?
C9B H9B 0.9300 . ?
C10B C11B 1.336(15) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.420(13) . ?
C11B H11B 0.9300 . ?
C12B H12B 0.9300 . ?
C18B C23B 1.380(12) . ?
C18B C19B 1.382(13) . ?
C19B C20B 1.373(14) . ?
C20B C21B 1.329(18) . ?
C20B H20B 0.9300 . ?
C21B C22B 1.373(18) . ?
C21B H21B 0.9300 . ?
C22B C23B 1.416(14) . ?
C22B H22B 0.9300 . ?
C23B H23B 0.9300 . ?
P2 C7C 1.934(9) . ?
P2 C1C 1.946(8) . ?
P2 C13C 1.942(8) . ?
C1C C6C 1.389(12) . ?
C1C C2C 1.382(11) . ?
C2C C3C 1.358(12) . ?
C2C H2C 0.9300 . ?
C3C C4C 1.370(14) . ?
C3C H3C 0.9300 . ?
C4C C5C 1.366(15) . ?
C4C H4C 0.9300 . ?
C5C C6C 1.350(14) . ?
C5C H5C 0.9300 . ?
C6C H6C 0.9300 . ?
C7C C12C 1.375(16) . ?
C7C C8C 1.436(17) . ?
C8C C9C 1.47(2) . ?
C8C H8C 0.9300 . ?
C9C C10C 1.32(3) . ?
C9C H9C 0.9300 . ?
C10C C11C 1.40(3) . ?
C10C H10C 0.9300 . ?
C11C C12C 1.382(16) . ?
C11C H11C 0.9300 . ?
C12C H12C 0.9300 . ?
C13C C14C 1.355(13) . ?
C13C C18C 1.394(14) . ?
C14C C15C 1.393(16) . ?
C14C H14C 0.9300 . ?
C15C C16C 1.327(19) . ?
C15C H15C 0.9300 . ?
C16C C17C 1.381(19) . ?
C16C H16C 0.9300 . ?
C17C C18C 1.378(14) . ?
C17C H17C 0.9300 . ?
C18C H18C 0.9300 . ?
S1 C12A 1.715(7) . ?
C1X O1X 1.147(9) . ?
O1A C1A 1.346(12) . ?
O1A H1A 0.8200 . ?
C1A C2A 1.398(13) . ?
C1A C10A 1.400(13) . ?
C2A C3A 1.366(16) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.412(16) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.384(15) . ?
C4A C9A 1.421(12) . ?
C5A C6A 1.34(2) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.427(16) . ?
C6A H6A 0.9300 . ?
C7A C8A 1.369(13) . ?
C7A H7A 0.9300 . ?
C8A C9A 1.407(13) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.431(12) . ?
C10A C11A 1.443(10) . ?
C11A N1A 1.282(9) . ?
C11A H11A 0.9300 . ?
N1A N2A 1.380(8) . ?
N2A C12A 1.325(9) . ?
S2 C12A 1.723(8) . ?
S2 C13A 1.824(9) . ?
C13A C14A 1.515(13) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C14A C19A 1.360(14) . ?
C14A C15A 1.366(13) . ?
C15A C16A 1.386(17) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.346(19) . ?
C16A H16A 0.9300 . ?
C18A C17A 1.293(18) . ?
C18A C19A 1.425(16) . ?
C18A H18A 0.9300 . ?
C17A H17A 0.9300 . ?
C19A H19A 0.9300 . ?

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
C1X Ru1 N2A 168.0(3) . . ?
C1X Ru1 S1 101.9(2) . . ?
N2A Ru1 S1 66.17(16) . . ?
C1X Ru1 Cl1 95.5(3) . . ?
N2A Ru1 Cl1 96.48(16) . . ?
S1 Ru1 Cl1 162.42(8) . . ?
C1X Ru1 P2 89.9(2) . . ?
N2A Ru1 P2 89.27(16) . . ?
S1 Ru1 P2 91.37(6) . . ?
Cl1 Ru1 P2 91.22(7) . . ?
C1X Ru1 P1 89.0(2) . . ?
N2A Ru1 P1 91.60(16) . . ?
S1 Ru1 P1 87.69(6) . . ?
Cl1 Ru1 P1 90.09(7) . . ?
P2 Ru1 P1 178.34(4) . . ?
C1B P1 C7B 99.5(4) . . ?
C1B P1 C18B 105.2(4) . . ?
C7B P1 C18B 101.5(4) . . ?
C1B P1 Ru1 118.1(3) . . ?
C7B P1 Ru1 116.4(2) . . ?
C18B P1 Ru1 113.8(2) . . ?
C6B C1B C2B 118.8(9) . . ?
C6B C1B P1 119.5(7) . . ?
C2B C1B P1 121.2(7) . . ?
C3B C2B C1B 119.4(12) . . ?
C3B C2B H2B 120.3 . . ?
C1B C2B H2B 120.3 . . ?
C4B C3B C2B 118.8(13) . . ?
C4B C3B H3B 120.6 . . ?
C2B C3B H3B 120.6 . . ?
C3B C4B C5B 122.6(11) . . ?
C3B C4B H4B 118.7 . . ?
C5B C4B H4B 118.7 . . ?
C6B C5B C4B 116.0(13) . . ?
C6B C5B H5B 122.0 . . ?
C4B C5B H5B 122.0 . . ?
C1B C6B C5B 124.0(12) . . ?
C1B C6B H6B 118.0 . . ?
C5B C6B H6B 118.0 . . ?
C8B C7B C12B 119.2(7) . . ?
C8B C7B P1 121.2(6) . . ?
C12B C7B P1 119.6(6) . . ?
C7B C8B C9B 120.3(9) . . ?
C7B C8B H8B 119.8 . . ?
C9B C8B H8B 119.8 . . ?
C10B C9B C8B 120.5(10) . . ?
C10B C9B H9B 119.8 . . ?
C8B C9B H9B 119.8 . . ?
C11B C10B C9B 120.2(9) . . ?
C11B C10B H10B 119.9 . . ?
C9B C10B H10B 119.9 . . ?
C10B C11B C12B 120.6(10) . . ?
C10B C11B H11B 119.7 . . ?
C12B C11B H11B 119.7 . . ?
C7B C12B C11B 119.2(9) . . ?
C7B C12B H12B 120.4 . . ?
C11B C12B H12B 120.4 . . ?
C23B C18B C19B 121.5(9) . . ?
C23B C18B P1 117.5(7) . . ?
C19B C18B P1 120.8(7) . . ?
C20B C19B C18B 118.5(10) . . ?
C21B C20B C19B 122.2(12) . . ?
C21B C20B H20B 118.9 . . ?
C19B C20B H20B 118.9 . . ?
C20B C21B C22B 120.1(11) . . ?
C20B C21B H21B 119.9 . . ?
C22B C21B H21B 119.9 . . ?
C21B C22B C23B 120.4(11) . . ?
C21B C22B H22B 119.8 . . ?
C23B C22B H22B 119.8 . . ?
C18B C23B C22B 117.2(10) . . ?
C18B C23B H23B 121.4 . . ?
C22B C23B H23B 121.4 . . ?
C7C P2 C1C 100.9(4) . . ?
C7C P2 C13C 102.9(4) . . ?
C1C P2 C13C 103.5(4) . . ?
C7C P2 Ru1 118.1(4) . . ?
C1C P2 Ru1 116.0(2) . . ?
C13C P2 Ru1 113.3(2) . . ?
C6C C1C C2C 117.5(8) . . ?
C6C C1C P2 121.8(7) . . ?
C2C C1C P2 120.7(6) . . ?
C3C C2C C1C 122.1(8) . . ?
C3C C2C H2C 118.9 . . ?
C1C C2C H2C 118.9 . . ?
C2C C3C C4C 118.7(9) . . ?
C2C C3C H3C 120.7 . . ?
C4C C3C H3C 120.7 . . ?
C5C C4C C3C 120.5(9) . . ?
C5C C4C H4C 119.7 . . ?
C3C C4C H4C 119.7 . . ?
C4C C5C C6C 120.4(9) . . ?
C4C C5C H5C 119.8 . . ?
C6C C5C H5C 119.8 . . ?
C5C C6C C1C 120.7(9) . . ?
C5C C6C H6C 119.7 . . ?
C1C C6C H6C 119.7 . . ?
C12C C7C C8C 122.9(10) . . ?
C12C C7C P2 120.2(8) . . ?
C8C C7C P2 116.8(9) . . ?
C7C C8C C9C 111.2(15) . . ?
C7C C8C H8C 124.4 . . ?
C9C C8C H8C 124.4 . . ?
C10C C9C C8C 126.8(19) . . ?
C10C C9C H9C 116.6 . . ?
C8C C9C H9C 116.6 . . ?
C9C C10C C11C 117.9(16) . . ?
C9C C10C H10C 121.0 . . ?
C11C C10C H10C 121.1 . . ?
C12C C11C C10C 120.6(17) . . ?
C12C C11C H11C 119.7 . . ?
C10C C11C H11C 119.7 . . ?
C11C C12C C7C 120.4(14) . . ?
C11C C12C H12C 119.8 . . ?
C7C C12C H12C 119.8 . . ?
C14C C13C C18C 119.4(9) . . ?
C14C C13C P2 121.4(8) . . ?
C18C C13C P2 118.7(7) . . ?
C13C C14C C15C 121.2(12) . . ?
C13C C14C H14C 119.4 . . ?
C15C C14C H14C 119.4 . . ?
C16C C15C C14C 119.3(13) . . ?
C16C C15C H15C 120.3 . . ?
C14C C15C H15C 120.3 . . ?
C15C C16C C17C 121.0(12) . . ?
C15C C16C H16C 119.5 . . ?
C17C C16C H16C 119.5 . . ?
C18C C17C C16C 120.4(13) . . ?
C18C C17C H17C 119.8 . . ?
C16C C17C H17C 119.8 . . ?
C17C C18C C13C 118.6(11) . . ?
C17C C18C H18C 120.7 . . ?
C13C C18C H18C 120.7 . . ?
C12A S1 Ru1 82.7(3) . . ?
O1X C1X Ru1 178.0(7) . . ?
C1A O1A H1A 109.5 . . ?
O1A C1A C2A 117.1(9) . . ?
O1A C1A C10A 121.4(8) . . ?
C2A C1A C10A 121.6(10) . . ?
C1A C2A C3A 120.4(11) . . ?
C1A C2A H2A 119.8 . . ?
C3A C2A H2A 119.8 . . ?
C2A C3A C4A 121.2(9) . . ?
C2A C3A H3A 119.4 . . ?
C4A C3A H3A 119.4 . . ?
C5A C4A C3A 120.3(10) . . ?
C5A C4A C9A 121.3(11) . . ?
C3A C4A C9A 118.4(9) . . ?
C6A C5A C4A 120.7(11) . . ?
C6A C5A H5A 119.7 . . ?
C4A C5A H5A 119.6 . . ?
C5A C6A C7A 121.1(11) . . ?
C5A C6A H6A 119.4 . . ?
C7A C6A H6A 119.4 . . ?
C8A C7A C6A 117.8(12) . . ?
C8A C7A H7A 121.1 . . ?
C6A C7A H7A 121.1 . . ?
C7A C8A C9A 123.1(9) . . ?
C7A C8A H8A 118.4 . . ?
C9A C8A H8A 118.5 . . ?
C8A C9A C4A 116.0(8) . . ?
C8A C9A C10A 123.4(8) . . ?
C4A C9A C10A 120.6(9) . . ?
C1A C10A C11A 121.1(8) . . ?
C1A C10A C9A 117.7(8) . . ?
C11A C10A C9A 121.0(8) . . ?
N1A C11A C10A 121.4(7) . . ?
N1A C11A H11A 119.3 . . ?
C10A C11A H11A 119.3 . . ?
C11A N1A N2A 116.3(6) . . ?
C12A N2A N1A 115.1(6) . . ?
C12A N2A Ru1 100.3(4) . . ?
N1A N2A Ru1 144.5(5) . . ?
C12A S2 C13A 99.4(4) . . ?
N2A C12A S1 110.5(5) . . ?
N2A C12A S2 123.0(5) . . ?
S1 C12A S2 126.5(4) . . ?
C14A C13A S2 109.8(6) . . ?
C14A C13A H13A 109.7 . . ?
S2 C13A H13A 109.7 . . ?
C14A C13A H13B 109.7 . . ?
S2 C13A H13B 109.7 . . ?
H13A C13A H13B 108.2 . . ?
C19A C14A C15A 119.5(10) . . ?
C19A C14A C13A 122.8(9) . . ?
C15A C14A C13A 117.4(10) . . ?
C14A C15A C16A 118.9(12) . . ?
C14A C15A H15A 120.6 . . ?
C16A C15A H15A 120.6 . . ?
C17A C16A C15A 121.0(12) . . ?
C17A C16A H16A 119.5 . . ?
C15A C16A H16A 119.5 . . ?
C17A C18A C19A 120.1(13) . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C18A C17A C16A 120.8(12) . . ?
C18A C17A H17A 119.6 . . ?
C16A C17A H17A 119.6 . . ?
C14A C19A C18A 119.5(11) . . ?
C14A C19A H19A 120.2 . . ?
C18A C19A H19A 120.2 . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        31.60
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         3.300
_refine_diff_density_min         -1.510
_refine_diff_density_rms         0.202
