# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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data_PDM51Rod2No
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            
;
'[Ru([9]aneS₃)(cpp)(PTAH)][Cl₂]'
;

_chemical_melting_point          ?
_chemical_formula_moiety         
;
 2(C22 H31 N6 O2 P Ru S3), Cl4, 12.5(H2 O)
;


_chemical_formula_sum            'C44 H62 Cl4 N12 O16.50 P2 Ru2 S6'
_chemical_formula_weight         1621.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2880 0.8166 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1220 0.1202 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1460 0.1544 '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'
P P 0.1000 0.0918 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      Orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        Pcab
_space_group_name_Hall           '-P 2bc 2ac'

_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+1/2, -y, -z+1/2'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x-1/2, y, z-1/2'
'x-1/2, -y-1/2, z'

_cell_length_a                   20.543(6)
_cell_length_b                   24.132(4)
_cell_length_c                   28.016(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13889(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    112680
_cell_measurement_theta_min      2.080
_cell_measurement_theta_max      29.085

_exptl_crystal_description       'Hexagonal rod'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_F_000             6592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.766
_shelx_estimated_absorpt_T_min   0.832
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_measurement_device_type  
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            240383
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.080
_diffrn_reflns_theta_max         29.085
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             19288
_reflns_number_gt                17393
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0


_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       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep3 for Windows - PyMol'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included (except for disordered 
water molecules) at calculated positions with isotropic 
Ufactors=1.2Ueq. Soft thermal motion restrains (SIMU) 
have been applied to chloride counterions and water molecules.
Anisotropic thermal motion modeling as then been applied to
atoms with occupancy greater than 50%.
;



_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0521P)²+22.1851P] where P=(Fo²+2Fc²)/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_number_reflns         19288
_refine_ls_number_parameters     815
_refine_ls_number_restraints     473
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.1001
_refine_ls_wR_factor_gt          0.0970
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.004
_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_11 Ru 0.34291(2) 0.33419(2) 0.40132(2) 0.01661(4) Uani 1 1 d . . . . .
S2_12 S 0.23969(2) 0.30472(2) 0.37701(2) 0.01889(9) Uani 1 1 d . U . . .
S1_12 S 0.38037(2) 0.24765(2) 0.37918(2) 0.01909(9) Uani 1 1 d . U . . .
S3_12 S 0.31906(3) 0.29625(2) 0.47705(2) 0.02251(10) Uani 1 1 d . U . . .
C2_12 C 0.25505(11) 0.24336(8) 0.34094(7) 0.0212(4) Uani 1 1 d . U . . .
H2A_12 H 0.2148 0.2209 0.3398 0.025 Uiso 1 1 calc R U . . .
H2B_12 H 0.2649 0.2553 0.3079 0.025 Uiso 1 1 calc R U . . .
C1_12 C 0.31009(11) 0.20711(8) 0.35847(8) 0.0219(4) Uani 1 1 d . U . . .
H1A_12 H 0.3241 0.1823 0.3323 0.026 Uiso 1 1 calc R U . . .
H1B_12 H 0.2941 0.1837 0.3850 0.026 Uiso 1 1 calc R U . . .
C6_12 C 0.39477(12) 0.21386(9) 0.43639(8) 0.0253(4) Uani 1 1 d . U . . .
H6A_12 H 0.4006 0.1736 0.4310 0.030 Uiso 1 1 calc R U . . .
H6B_12 H 0.4357 0.2284 0.4503 0.030 Uiso 1 1 calc R U . . .
C5_12 C 0.33982(12) 0.22261(9) 0.47178(8) 0.0259(4) Uani 1 1 d . U . . .
H5A_12 H 0.3530 0.2082 0.5034 0.031 Uiso 1 1 calc R U . . .
H5B_12 H 0.3010 0.2016 0.4612 0.031 Uiso 1 1 calc R U . . .
C4_12 C 0.23033(11) 0.29530(10) 0.47614(8) 0.0256(4) Uani 1 1 d . U . . .
H4A_12 H 0.2146 0.2722 0.5030 0.031 Uiso 1 1 calc R U . . .
H4B_12 H 0.2141 0.3335 0.4812 0.031 Uiso 1 1 calc R U . . .
C3_12 C 0.20215(11) 0.27314(9) 0.43008(8) 0.0244(4) Uani 1 1 d . U . . .
H3A_12 H 0.1547 0.2804 0.4295 0.029 Uiso 1 1 calc R U . . .
H3B_12 H 0.2086 0.2325 0.4289 0.029 Uiso 1 1 calc R U . . .
P_13 P 0.36948(2) 0.37050(2) 0.32822(2) 0.01693(9) Uani 1 1 d . U . . .
N1_13 N 0.33982(9) 0.39851(7) 0.23526(6) 0.0210(3) Uani 1 1 d . U . . .
H1_13 H 0.3063 0.3984 0.2094 0.025 Uiso 1 1 calc R U . . .
N2_13 N 0.41250(9) 0.46164(7) 0.27829(7) 0.0239(3) Uani 1 1 d . U . . .
N3_13 N 0.45243(9) 0.37101(7) 0.25097(7) 0.0221(3) Uani 1 1 d . U . . .
C1_13 C 0.35885(11) 0.45814(9) 0.24513(8) 0.0245(4) Uani 1 1 d . U . . .
H1A_13 H 0.3712 0.4763 0.2148 0.029 Uiso 1 1 calc R U . . .
H1B_13 H 0.3209 0.4782 0.2584 0.029 Uiso 1 1 calc R U . . .
C2_13 C 0.46806(11) 0.42935(9) 0.26020(9) 0.0256(4) Uani 1 1 d . U . . .
H2A_13 H 0.4838 0.4465 0.2302 0.031 Uiso 1 1 calc R U . . .
H2B_13 H 0.5039 0.4312 0.2838 0.031 Uiso 1 1 calc R U . . .
C3_13 C 0.39932(10) 0.36721(9) 0.21746(8) 0.0228(4) Uani 1 1 d . U . . .
H3A_13 H 0.3878 0.3278 0.2125 0.027 Uiso 1 1 calc R U . . .
H3B_13 H 0.4132 0.3827 0.1864 0.027 Uiso 1 1 calc R U . . .
C6_13 C 0.31068(10) 0.37169(8) 0.27884(7) 0.0192(3) Uani 1 1 d . U . . .
H6A_13 H 0.2973 0.3333 0.2710 0.023 Uiso 1 1 calc R U . . .
H6B_13 H 0.2714 0.3925 0.2887 0.023 Uiso 1 1 calc R U . . .
C4_13 C 0.39355(11) 0.44413(8) 0.32669(8) 0.0224(4) Uani 1 1 d . U . . .
H4A_13 H 0.3567 0.4672 0.3378 0.027 Uiso 1 1 calc R U . . .
H4B_13 H 0.4306 0.4501 0.3487 0.027 Uiso 1 1 calc R U . . .
C5_13 C 0.43898(10) 0.34030(8) 0.29533(8) 0.0210(4) Uani 1 1 d . U . . .
H5A_13 H 0.4781 0.3410 0.3159 0.025 Uiso 1 1 calc R U . . .
H5B_13 H 0.4293 0.3012 0.2875 0.025 Uiso 1 1 calc R U . . .
N3_14 N 0.31999(9) 0.41315(7) 0.43220(6) 0.0200(3) Uani 1 1 d . U . . .
N1_14 N 0.36257(10) 0.47604(8) 0.49090(7) 0.0269(4) Uani 1 1 d . U . . .
N1'_14 N 0.43262(9) 0.35958(7) 0.42976(6) 0.0202(3) Uani 1 1 d . U . . .
C4_14 C 0.26437(11) 0.44288(8) 0.43135(8) 0.0223(4) Uani 1 1 d . U . . .
C5_14 C 0.25517(13) 0.48845(9) 0.46110(9) 0.0287(4) Uani 1 1 d . U . . .
H5_14 H 0.2154 0.5086 0.4610 0.034 Uiso 1 1 calc R U . . .
C6_14 C 0.30595(13) 0.50331(10) 0.49079(9) 0.0307(5) Uani 1 1 d . U . . .
H6_14 H 0.3004 0.5339 0.5118 0.037 Uiso 1 1 calc R U . . .
C2_14 C 0.36725(11) 0.43205(8) 0.46209(7) 0.0213(4) Uani 1 1 d . U . . .
C7_14 C 0.21092(11) 0.42791(9) 0.39644(8) 0.0244(4) Uani 1 1 d . U . . .
O1_14 O 0.16163(8) 0.40508(8) 0.41448(6) 0.0303(3) Uani 1 1 d . U . . .
O2_14 O 0.21980(9) 0.44079(7) 0.35413(6) 0.0292(3) Uani 1 1 d . U . . .
C2'_14 C 0.42972(10) 0.40270(8) 0.46089(7) 0.0210(4) Uani 1 1 d . U . . .
C3'_14 C 0.48274(11) 0.41873(9) 0.48852(8) 0.0249(4) Uani 1 1 d . U . . .
H3'_14 H 0.4791 0.4486 0.5105 0.030 Uiso 1 1 calc R U . . .
C4'_14 C 0.54109(11) 0.39035(10) 0.48343(8) 0.0277(4) Uani 1 1 d . U . . .
H4'_14 H 0.5777 0.3998 0.5024 0.033 Uiso 1 1 calc R U . . .
C5'_14 C 0.54513(11) 0.34784(10) 0.45008(8) 0.0273(4) Uani 1 1 d . U . . .
H5'_14 H 0.5851 0.3290 0.4450 0.033 Uiso 1 1 calc R U . . .
C6'_14 C 0.48993(11) 0.33335(9) 0.42429(8) 0.0235(4) Uani 1 1 d . U . . .
H6'_14 H 0.4927 0.3038 0.4020 0.028 Uiso 1 1 calc R U . . .
Cl1_31 Cl 0.32584(2) 0.23339(2) 0.23183(2) 0.02413(10) Uani 1 1 d . . . . .
Cl2A_32 Cl 0.21519(5) 0.11733(3) 0.43091(4) 0.0504(2) Uani 0.85 1 d . U P A 1
Cl2B_32 Cl 0.2104(3) 0.1280(2) 0.4549(2) 0.0446(11) Uiso 0.15 1 d . U P B 2
Ru_21 Ru 0.06629(2) 0.33275(2) 0.17751(2) 0.01663(4) Uani 1 1 d . . . . .
S1_22 S 0.02740(2) 0.24505(2) 0.19423(2) 0.02144(10) Uani 1 1 d . U . . .
S2_22 S 0.16829(2) 0.29990(2) 0.20113(2) 0.01852(9) Uani 1 1 d . U . . .
S3_22 S 0.09019(3) 0.30020(2) 0.09926(2) 0.02357(10) Uani 1 1 d . U . . .
C1_22 C 0.09725(11) 0.20183(9) 0.21155(9) 0.0254(4) Uani 1 1 d . U . . .
H1A_22 H 0.0828 0.1733 0.2346 0.030 Uiso 1 1 calc R U . . .
H1B_22 H 0.1146 0.1827 0.1830 0.030 Uiso 1 1 calc R U . . .
C2_22 C 0.15047(10) 0.23655(8) 0.23387(8) 0.0225(4) Uani 1 1 d . U . . .
H2A_22 H 0.1907 0.2140 0.2359 0.027 Uiso 1 1 calc R U . . .
H2B_22 H 0.1374 0.2464 0.2668 0.027 Uiso 1 1 calc R U . . .
C3_22 C 0.20509(11) 0.26954(10) 0.14726(8) 0.0243(4) Uani 1 1 d . U . . .
H3A_22 H 0.2528 0.2752 0.1483 0.029 Uiso 1 1 calc R U . . .
H3B_22 H 0.1968 0.2291 0.1470 0.029 Uiso 1 1 calc R U . . .
C4_22 C 0.17851(11) 0.29462(11) 0.10172(8) 0.0268(4) Uani 1 1 d . U . . .
H4A_22 H 0.1933 0.2718 0.0744 0.032 Uiso 1 1 calc R U . . .
H4B_22 H 0.1974 0.3321 0.0978 0.032 Uiso 1 1 calc R U . . .
C5_22 C 0.06422(12) 0.22750(10) 0.09909(9) 0.0300(5) Uani 1 1 d . U . . .
H5A_22 H 0.0486 0.2175 0.0668 0.036 Uiso 1 1 calc R U . . .
H5B_22 H 0.1020 0.2036 0.1066 0.036 Uiso 1 1 calc R U . . .
C6_22 C 0.01057(12) 0.21692(10) 0.13504(9) 0.0286(4) Uani 1 1 d . U . . .
H6A_22 H 0.0037 0.1764 0.1378 0.034 Uiso 1 1 calc R U . . .
H6B_22 H -0.0303 0.2334 0.1229 0.034 Uiso 1 1 calc R U . . .
P_23 P 0.04065(2) 0.36622(2) 0.25197(2) 0.01771(9) Uani 1 1 d . U . . .
N1_23 N 0.07300(9) 0.39519(8) 0.34388(7) 0.0242(4) Uani 1 1 d . U . . .
H1_23 H 0.1073 0.3958 0.3692 0.029 Uiso 1 1 calc R U . . .
N2_23 N -0.03955(9) 0.36593(8) 0.33059(7) 0.0245(4) Uani 1 1 d . U . . .
N3_23 N -0.00244(10) 0.45683(8) 0.30231(7) 0.0279(4) Uani 1 1 d . U . . .
C1_23 C 0.05225(12) 0.45454(9) 0.33417(9) 0.0283(4) Uani 1 1 d . U . . .
H1A_23 H 0.0406 0.4727 0.3647 0.034 Uiso 1 1 calc R U . . .
H1B_23 H 0.0892 0.4752 0.3200 0.034 Uiso 1 1 calc R U . . .
C2_23 C -0.05695(12) 0.42402(10) 0.32122(9) 0.0284(4) Uani 1 1 d . U . . .
H2A_23 H -0.0724 0.4412 0.3513 0.034 Uiso 1 1 calc R U . . .
H2B_23 H -0.0933 0.4251 0.2981 0.034 Uiso 1 1 calc R U . . .
C3_23 C 0.01471(11) 0.36355(10) 0.36318(8) 0.0261(4) Uani 1 1 d . U . . .
H3A_23 H 0.0271 0.3244 0.3685 0.031 Uiso 1 1 calc R U . . .
H3B_23 H 0.0016 0.3795 0.3943 0.031 Uiso 1 1 calc R U . . .
C4_23 C -0.02704(10) 0.33502(9) 0.28639(8) 0.0222(4) Uani 1 1 d . U . . .
H4A_23 H -0.0669 0.3348 0.2666 0.027 Uiso 1 1 calc R U . . .
H4B_23 H -0.0161 0.2962 0.2943 0.027 Uiso 1 1 calc R U . . .
C5_23 C 0.01520(12) 0.43923(9) 0.25358(8) 0.0257(4) Uani 1 1 d . U . . .
H5A_23 H 0.0511 0.4628 0.2416 0.031 Uiso 1 1 calc R U . . .
H5B_23 H -0.0227 0.4444 0.2322 0.031 Uiso 1 1 calc R U . . .
C6_23 C 0.10154(10) 0.36836(9) 0.30030(7) 0.0221(4) Uani 1 1 d . U . . .
H6A_23 H 0.1157 0.3302 0.3081 0.026 Uiso 1 1 calc R U . . .
H6B_23 H 0.1402 0.3895 0.2896 0.026 Uiso 1 1 calc R U . . .
N3_24 N 0.09045(9) 0.41377(7) 0.15135(6) 0.0198(3) Uani 1 1 d . U . . .
N1_24 N 0.04587(10) 0.48439(8) 0.10036(7) 0.0241(4) Uani 1 1 d . U . . .
N1'_24 N -0.02378(8) 0.36225(7) 0.15268(6) 0.0189(3) Uani 1 1 d . U . . .
C4_24 C 0.14748(11) 0.44151(9) 0.15194(8) 0.0241(4) Uani 1 1 d . U . . .
C5_24 C 0.15658(12) 0.48936(10) 0.12509(9) 0.0303(5) Uani 1 1 d . U . . .
H5_24 H 0.1976 0.5075 0.1242 0.036 Uiso 1 1 calc R U . . .
C6_24 C 0.10400(12) 0.50957(9) 0.09980(9) 0.0285(5) Uani 1 1 d . U . . .
H6_24 H 0.1092 0.5424 0.0814 0.034 Uiso 1 1 calc R U . . .
C2_24 C 0.04194(10) 0.43752(8) 0.12542(7) 0.0200(4) Uani 1 1 d . U . . .
C7_24 C 0.20169(11) 0.42353(9) 0.18515(8) 0.0244(4) Uani 1 1 d . U . . .
O1_24 O 0.24986(9) 0.40013(8) 0.16586(6) 0.0307(3) Uani 1 1 d . U . . .
O2_24 O 0.19438(9) 0.43575(7) 0.22775(6) 0.0298(3) Uani 1 1 d . U . . .
C2'_24 C -0.02163(10) 0.40979(8) 0.12692(7) 0.0186(3) Uani 1 1 d . U . . .
C3'_24 C -0.07615(11) 0.43220(9) 0.10518(8) 0.0217(4) Uani 1 1 d . U . . .
H3'_24 H -0.0728 0.4651 0.0867 0.026 Uiso 1 1 calc R U . . .
C4'_24 C -0.13581(11) 0.40597(9) 0.11074(8) 0.0250(4) Uani 1 1 d . U . . .
H4'_24 H -0.1739 0.4205 0.0961 0.030 Uiso 1 1 calc R U . . .
C5'_24 C -0.13854(10) 0.35810(9) 0.13810(8) 0.0241(4) Uani 1 1 d . U . . .
H5'_24 H -0.1788 0.3396 0.1431 0.029 Uiso 1 1 calc R U . . .
C6'_24 C -0.08174(10) 0.33755(9) 0.15812(8) 0.0223(4) Uani 1 1 d . U . . .
H6'_24 H -0.0840 0.3045 0.1765 0.027 Uiso 1 1 calc R U . . .
Cl3_33 Cl 0.08168(3) 0.23170(2) 0.34496(2) 0.03084(12) Uani 1 1 d . . . . .
Cl4A_34 Cl 0.19249(7) 0.12515(6) 0.09336(8) 0.0333(3) Uani 0.5 1 d . U P C 1
Cl4B_34 Cl 0.1911(3) 0.1257(3) 0.10863(19) 0.0443(15) Uiso 0.2 1 d . U P D 2
Cl4C_34 Cl 0.0542(3) 0.0856(2) 0.1381(2) 0.0689(13) Uiso 0.2 1 d . U P E 3
Cl4D_34 Cl 0.0713(5) 0.0844(5) 0.1610(4) 0.064(2) Uiso 0.1 1 d . U P F 4
O_41 O 0.31285(11) 0.10443(9) 0.25002(9) 0.0472(5) Uani 1 1 d . . . . .
O_42 O 0.23438(13) 0.04902(10) 0.18102(9) 0.0525(6) Uani 1 1 d . . . . .
O_43 O 0.1191(2) 0.11119(13) 0.32461(15) 0.0913(11) Uani 1 1 d . . . . .
OA_44 O 0.0624(4) 0.3976(3) 0.4862(3) 0.0549(17) Uiso 0.35 1 d . U P G 1
OB_44 O 0.1010(5) 0.4033(4) 0.5028(3) 0.0448(19) Uiso 0.25 1 d . U P H 2
OA_45 O 0.1542(4) 0.5843(3) 0.5100(3) 0.0575(18) Uiso 0.35 1 d . U P I 1
OB_45 O 0.1146(7) 0.5832(6) 0.5024(5) 0.077(3) Uiso 0.25 1 d . U P I 2
O_46 O -0.0433(5) 0.4524(4) 0.4481(4) 0.067(2) Uiso 0.3 1 d . . P . .
OA_47 O 0.2276(5) 0.4125(4) 0.5680(4) 0.051(2) Uiso 0.25 1 d . U P J 1
OB_47 O 0.2438(7) 0.4001(6) 0.5476(6) 0.078(4) Uiso 0.25 1 d . U P K 2
OA_48 O -0.0461(3) 0.0635(3) 0.1012(2) 0.0811(17) Uiso 0.55 1 d . U P L 1
OB_48 O -0.0158(5) 0.0752(4) 0.1261(4) 0.052(2) Uiso 0.25 1 d . U P M 2
O_49 O 0.1484(6) 0.5064(5) 0.5756(4) 0.063(3) Uiso 0.25 1 d . U P I .
O_50 O 0.1122(6) 0.4587(5) 0.6223(4) 0.065(3) Uiso 0.25 1 d . U P . .
O_51 O 0.1282(9) 0.5721(8) 0.5509(7) 0.083(5) Uiso 0.2 1 d . U P . .
OA_52 O 0.1969(2) 0.17337(19) 0.52753(17) 0.0436(9) Uiso 0.5 1 d . U P N 1
OB_52 O 0.2247(3) 0.1803(3) 0.5443(2) 0.0678(15) Uiso 0.5 1 d . U P O 2
O_53 O 0.0295(8) 0.4809(7) 0.5687(6) 0.073(4) Uiso 0.2 1 d . . P . .
OA_54 O 0.1343(2) 0.04110(18) 0.25278(16) 0.0534(9) Uiso 0.6 1 d . U P P 1
OB_54 O 0.1144(3) 0.0597(2) 0.2270(2) 0.0436(11) Uiso 0.4 1 d . U P Q 2
OA_55 O 0.6191(2) 0.24531(19) 0.56969(15) 0.0610(10) Uiso 0.65 1 d . U P R 1
OB_55 O 0.5878(4) 0.2654(3) 0.5510(3) 0.0614(19) Uiso 0.35 1 d . U P S 2
OA_56 O 0.5311(2) 0.2115(2) 0.49589(19) 0.0643(11) Uiso 0.6 1 d . U P T 1
OB_56 O 0.5418(6) 0.2178(5) 0.4685(5) 0.050(3) Uiso 0.2 1 d . U P U 2
OA_57 O 0.2868(3) 0.0555(2) 0.34226(18) 0.0591(11) Uiso 0.55 1 d . U P V 1
OB_57 O 0.2471(3) 0.0801(3) 0.3280(2) 0.0654(15) Uiso 0.45 1 d . U P W 2
OA_58 O -0.1773(3) 0.1402(2) 0.0795(2) 0.0698(14) Uiso 0.55 1 d . U P X 1
OB_58 O -0.1401(7) 0.1629(6) 0.0926(5) 0.074(3) Uiso 0.25 1 d . U P Y 2
O_59 O 0.1065(7) 0.5629(6) 0.4441(5) 0.058(3) Uiso 0.2 1 d . U P . .


_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_11 N1'_14 2.0992(18) . ?
Ru_11 N3_14 2.1449(17) . ?
Ru_11 P_13 2.2934(6) . ?
Ru_11 S1_12 2.3103(6) . ?
Ru_11 S2_12 2.3379(8) . ?
Ru_11 S3_12 2.3621(6) . ?
S2_12 C2_12 1.820(2) . ?
S2_12 C3_12 1.840(2) . ?
S1_12 C6_12 1.823(2) . ?
S1_12 C1_12 1.838(2) . ?
S3_12 C4_12 1.823(2) . ?
S3_12 C5_12 1.833(2) . ?
C2_12 C1_12 1.512(3) . ?
C2_12 H2A_12 0.9900 . ?
C2_12 H2B_12 0.9900 . ?
C1_12 H1A_12 0.9900 . ?
C1_12 H1B_12 0.9900 . ?
C6_12 C5_12 1.517(3) . ?
C6_12 H6A_12 0.9900 . ?
C6_12 H6B_12 0.9900 . ?
C5_12 H5A_12 0.9900 . ?
C5_12 H5B_12 0.9900 . ?
C4_12 C3_12 1.512(3) . ?
C4_12 H4A_12 0.9900 . ?
C4_12 H4B_12 0.9900 . ?
C3_12 H3A_12 0.9900 . ?
C3_12 H3B_12 0.9900 . ?
P_13 C6_13 1.837(2) . ?
P_13 C4_13 1.845(2) . ?
P_13 C5_13 1.849(2) . ?
N1_13 C6_13 1.506(3) . ?
N1_13 C1_13 1.517(3) . ?
N1_13 C3_13 1.521(3) . ?
N1_13 H1_13 1.0000 . ?
N2_13 C1_13 1.444(3) . ?
N2_13 C2_13 1.472(3) . ?
N2_13 C4_13 1.473(3) . ?
N3_13 C3_13 1.442(3) . ?
N3_13 C2_13 1.467(3) . ?
N3_13 C5_13 1.473(3) . ?
C1_13 H1A_13 0.9900 . ?
C1_13 H1B_13 0.9900 . ?
C2_13 H2A_13 0.9900 . ?
C2_13 H2B_13 0.9900 . ?
C3_13 H3A_13 0.9900 . ?
C3_13 H3B_13 0.9900 . ?
C6_13 H6A_13 0.9900 . ?
C6_13 H6B_13 0.9900 . ?
C4_13 H4A_13 0.9900 . ?
C4_13 H4B_13 0.9900 . ?
C5_13 H5A_13 0.9900 . ?
C5_13 H5B_13 0.9900 . ?
N3_14 C4_14 1.350(3) . ?
N3_14 C2_14 1.361(3) . ?
N1_14 C6_14 1.337(3) . ?
N1_14 C2_14 1.337(3) . ?
N1'_14 C6'_14 1.345(3) . ?
N1'_14 C2'_14 1.359(3) . ?
C4_14 C5_14 1.393(3) . ?
C4_14 C7_14 1.514(3) . ?
C5_14 C6_14 1.382(3) . ?
C5_14 H5_14 0.9500 . ?
C6_14 H6_14 0.9500 . ?
C2_14 C2'_14 1.466(3) . ?
C7_14 O2_14 1.239(3) . ?
C7_14 O1_14 1.259(3) . ?
C2'_14 C3'_14 1.391(3) . ?
C3'_14 C4'_14 1.388(3) . ?
C3'_14 H3'_14 0.9500 . ?
C4'_14 C5'_14 1.390(3) . ?
C4'_14 H4'_14 0.9500 . ?
C5'_14 C6'_14 1.389(3) . ?
C5'_14 H5'_14 0.9500 . ?
C6'_14 H6'_14 0.9500 . ?
Ru_21 N1'_24 2.1010(18) . ?
Ru_21 N3_24 2.1461(17) . ?
Ru_21 P_23 2.2980(6) . ?
Ru_21 S1_22 2.3101(6) . ?
Ru_21 S2_22 2.3360(7) . ?
Ru_21 S3_22 2.3800(6) . ?
S1_22 C6_22 1.825(2) . ?
S1_22 C1_22 1.839(2) . ?
S2_22 C2_22 1.820(2) . ?
S2_22 C3_22 1.840(2) . ?
S3_22 C4_22 1.821(2) . ?
S3_22 C5_22 1.834(3) . ?
C1_22 C2_22 1.513(3) . ?
C1_22 H1A_22 0.9900 . ?
C1_22 H1B_22 0.9900 . ?
C2_22 H2A_22 0.9900 . ?
C2_22 H2B_22 0.9900 . ?
C3_22 C4_22 1.514(3) . ?
C3_22 H3A_22 0.9900 . ?
C3_22 H3B_22 0.9900 . ?
C4_22 H4A_22 0.9900 . ?
C4_22 H4B_22 0.9900 . ?
C5_22 C6_22 1.515(4) . ?
C5_22 H5A_22 0.9900 . ?
C5_22 H5B_22 0.9900 . ?
C6_22 H6A_22 0.9900 . ?
C6_22 H6B_22 0.9900 . ?
P_23 C5_23 1.839(2) . ?
P_23 C6_23 1.844(2) . ?
P_23 C4_23 1.852(2) . ?
N1_23 C6_23 1.501(3) . ?
N1_23 C1_23 1.519(3) . ?
N1_23 C3_23 1.520(3) . ?
N1_23 H1_23 1.0000 . ?
N2_23 C3_23 1.442(3) . ?
N2_23 C4_23 1.468(3) . ?
N2_23 C2_23 1.470(3) . ?
N3_23 C1_23 1.436(3) . ?
N3_23 C2_23 1.470(3) . ?
N3_23 C5_23 1.475(3) . ?
C1_23 H1A_23 0.9900 . ?
C1_23 H1B_23 0.9900 . ?
C2_23 H2A_23 0.9900 . ?
C2_23 H2B_23 0.9900 . ?
C3_23 H3A_23 0.9900 . ?
C3_23 H3B_23 0.9900 . ?
C4_23 H4A_23 0.9900 . ?
C4_23 H4B_23 0.9900 . ?
C5_23 H5A_23 0.9900 . ?
C5_23 H5B_23 0.9900 . ?
C6_23 H6A_23 0.9900 . ?
C6_23 H6B_23 0.9900 . ?
N3_24 C4_24 1.349(3) . ?
N3_24 C2_24 1.360(3) . ?
N1_24 C2_24 1.334(3) . ?
N1_24 C6_24 1.340(3) . ?
N1'_24 C6'_24 1.340(3) . ?
N1'_24 C2'_24 1.356(2) . ?
C4_24 C5_24 1.391(3) . ?
C4_24 C7_24 1.514(3) . ?
C5_24 C6_24 1.381(3) . ?
C5_24 H5_24 0.9500 . ?
C6_24 H6_24 0.9500 . ?
C2_24 C2'_24 1.468(3) . ?
C7_24 O2_24 1.238(3) . ?
C7_24 O1_24 1.261(3) . ?
C2'_24 C3'_24 1.385(3) . ?
C3'_24 C4'_24 1.388(3) . ?
C3'_24 H3'_24 0.9500 . ?
C4'_24 C5'_24 1.387(3) . ?
C4'_24 H4'_24 0.9500 . ?
C5'_24 C6'_24 1.386(3) . ?
C5'_24 H5'_24 0.9500 . ?
C6'_24 H6'_24 0.9500 . ?
OA_45 O_51 1.298(19) . ?
OB_45 O_51 1.41(2) . ?
OB_45 O_59 1.713(19) . ?
O_46 O_53 1.70(2) 5_566 ?
OA_47 OA_58 1.670(12) 2 ?
OA_48 O_53 1.447(17) 2_554 ?
OA_48 O_50 1.574(14) 2_554 ?
O_49 O_51 1.78(2) . ?
O_50 OA_48 1.574(14) 2 ?
O_53 OA_48 1.447(17) 2 ?
O_53 O_46 1.70(2) 5_566 ?
OA_58 OA_47 1.670(12) 2_554 ?

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
N1'_14 Ru_11 N3_14 77.31(7) . . ?
N1'_14 Ru_11 P_13 91.06(5) . . ?
N3_14 Ru_11 P_13 94.18(5) . . ?
N1'_14 Ru_11 S1_12 94.21(5) . . ?
N3_14 Ru_11 S1_12 169.85(5) . . ?
P_13 Ru_11 S1_12 91.51(2) . . ?
N1'_14 Ru_11 S2_12 174.63(5) . . ?
N3_14 Ru_11 S2_12 100.87(5) . . ?
P_13 Ru_11 S2_12 94.12(2) . . ?
S1_12 Ru_11 S2_12 87.08(2) . . ?
N1'_14 Ru_11 S3_12 87.38(5) . . ?
N3_14 Ru_11 S3_12 86.36(5) . . ?
P_13 Ru_11 S3_12 178.20(2) . . ?
S1_12 Ru_11 S3_12 87.71(2) . . ?
S2_12 Ru_11 S3_12 87.46(2) . . ?
C2_12 S2_12 C3_12 100.62(10) . . ?
C2_12 S2_12 Ru_11 104.59(7) . . ?
C3_12 S2_12 Ru_11 105.71(7) . . ?
C6_12 S1_12 C1_12 99.60(10) . . ?
C6_12 S1_12 Ru_11 102.85(7) . . ?
C1_12 S1_12 Ru_11 107.71(7) . . ?
C4_12 S3_12 C5_12 102.66(11) . . ?
C4_12 S3_12 Ru_11 101.52(7) . . ?
C5_12 S3_12 Ru_11 104.78(7) . . ?
C1_12 C2_12 S2_12 114.83(14) . . ?
C1_12 C2_12 H2A_12 108.6 . . ?
S2_12 C2_12 H2A_12 108.6 . . ?
C1_12 C2_12 H2B_12 108.6 . . ?
S2_12 C2_12 H2B_12 108.6 . . ?
H2A_12 C2_12 H2B_12 107.5 . . ?
C2_12 C1_12 S1_12 112.47(14) . . ?
C2_12 C1_12 H1A_12 109.1 . . ?
S1_12 C1_12 H1A_12 109.1 . . ?
C2_12 C1_12 H1B_12 109.1 . . ?
S1_12 C1_12 H1B_12 109.1 . . ?
H1A_12 C1_12 H1B_12 107.8 . . ?
C5_12 C6_12 S1_12 113.05(15) . . ?
C5_12 C6_12 H6A_12 109.0 . . ?
S1_12 C6_12 H6A_12 109.0 . . ?
C5_12 C6_12 H6B_12 109.0 . . ?
S1_12 C6_12 H6B_12 109.0 . . ?
H6A_12 C6_12 H6B_12 107.8 . . ?
C6_12 C5_12 S3_12 111.14(15) . . ?
C6_12 C5_12 H5A_12 109.4 . . ?
S3_12 C5_12 H5A_12 109.4 . . ?
C6_12 C5_12 H5B_12 109.4 . . ?
S3_12 C5_12 H5B_12 109.4 . . ?
H5A_12 C5_12 H5B_12 108.0 . . ?
C3_12 C4_12 S3_12 113.53(16) . . ?
C3_12 C4_12 H4A_12 108.9 . . ?
S3_12 C4_12 H4A_12 108.9 . . ?
C3_12 C4_12 H4B_12 108.9 . . ?
S3_12 C4_12 H4B_12 108.9 . . ?
H4A_12 C4_12 H4B_12 107.7 . . ?
C4_12 C3_12 S2_12 112.49(15) . . ?
C4_12 C3_12 H3A_12 109.1 . . ?
S2_12 C3_12 H3A_12 109.1 . . ?
C4_12 C3_12 H3B_12 109.1 . . ?
S2_12 C3_12 H3B_12 109.1 . . ?
H3A_12 C3_12 H3B_12 107.8 . . ?
C6_13 P_13 C4_13 98.26(9) . . ?
C6_13 P_13 C5_13 97.96(10) . . ?
C4_13 P_13 C5_13 99.26(10) . . ?
C6_13 P_13 Ru_11 121.48(7) . . ?
C4_13 P_13 Ru_11 116.91(7) . . ?
C5_13 P_13 Ru_11 118.57(7) . . ?
C6_13 N1_13 C1_13 111.24(16) . . ?
C6_13 N1_13 C3_13 111.83(16) . . ?
C1_13 N1_13 C3_13 108.89(16) . . ?
C6_13 N1_13 H1_13 108.3 . . ?
C1_13 N1_13 H1_13 108.3 . . ?
C3_13 N1_13 H1_13 108.3 . . ?
C1_13 N2_13 C2_13 109.85(18) . . ?
C1_13 N2_13 C4_13 111.95(17) . . ?
C2_13 N2_13 C4_13 111.71(17) . . ?
C3_13 N3_13 C2_13 109.95(17) . . ?
C3_13 N3_13 C5_13 112.03(17) . . ?
C2_13 N3_13 C5_13 112.03(17) . . ?
N2_13 C1_13 N1_13 111.69(17) . . ?
N2_13 C1_13 H1A_13 109.3 . . ?
N1_13 C1_13 H1A_13 109.3 . . ?
N2_13 C1_13 H1B_13 109.3 . . ?
N1_13 C1_13 H1B_13 109.3 . . ?
H1A_13 C1_13 H1B_13 107.9 . . ?
N3_13 C2_13 N2_13 113.52(17) . . ?
N3_13 C2_13 H2A_13 108.9 . . ?
N2_13 C2_13 H2A_13 108.9 . . ?
N3_13 C2_13 H2B_13 108.9 . . ?
N2_13 C2_13 H2B_13 108.9 . . ?
H2A_13 C2_13 H2B_13 107.7 . . ?
N3_13 C3_13 N1_13 111.30(17) . . ?
N3_13 C3_13 H3A_13 109.4 . . ?
N1_13 C3_13 H3A_13 109.4 . . ?
N3_13 C3_13 H3B_13 109.4 . . ?
N1_13 C3_13 H3B_13 109.4 . . ?
H3A_13 C3_13 H3B_13 108.0 . . ?
N1_13 C6_13 P_13 110.85(13) . . ?
N1_13 C6_13 H6A_13 109.5 . . ?
P_13 C6_13 H6A_13 109.5 . . ?
N1_13 C6_13 H6B_13 109.5 . . ?
P_13 C6_13 H6B_13 109.5 . . ?
H6A_13 C6_13 H6B_13 108.1 . . ?
N2_13 C4_13 P_13 111.64(14) . . ?
N2_13 C4_13 H4A_13 109.3 . . ?
P_13 C4_13 H4A_13 109.3 . . ?
N2_13 C4_13 H4B_13 109.3 . . ?
P_13 C4_13 H4B_13 109.3 . . ?
H4A_13 C4_13 H4B_13 108.0 . . ?
N3_13 C5_13 P_13 111.53(14) . . ?
N3_13 C5_13 H5A_13 109.3 . . ?
P_13 C5_13 H5A_13 109.3 . . ?
N3_13 C5_13 H5B_13 109.3 . . ?
P_13 C5_13 H5B_13 109.3 . . ?
H5A_13 C5_13 H5B_13 108.0 . . ?
C4_14 N3_14 C2_14 115.89(18) . . ?
C4_14 N3_14 Ru_11 130.63(14) . . ?
C2_14 N3_14 Ru_11 112.91(14) . . ?
C6_14 N1_14 C2_14 116.9(2) . . ?
C6'_14 N1'_14 C2'_14 118.15(18) . . ?
C6'_14 N1'_14 Ru_11 125.99(14) . . ?
C2'_14 N1'_14 Ru_11 115.37(14) . . ?
N3_14 C4_14 C5_14 121.6(2) . . ?
N3_14 C4_14 C7_14 119.90(18) . . ?
C5_14 C4_14 C7_14 118.5(2) . . ?
C6_14 C5_14 C4_14 117.6(2) . . ?
C6_14 C5_14 H5_14 121.2 . . ?
C4_14 C5_14 H5_14 121.2 . . ?
N1_14 C6_14 C5_14 122.1(2) . . ?
N1_14 C6_14 H6_14 119.0 . . ?
C5_14 C6_14 H6_14 119.0 . . ?
N1_14 C2_14 N3_14 125.9(2) . . ?
N1_14 C2_14 C2'_14 117.41(19) . . ?
N3_14 C2_14 C2'_14 116.64(18) . . ?
O2_14 C7_14 O1_14 127.8(2) . . ?
O2_14 C7_14 C4_14 116.8(2) . . ?
O1_14 C7_14 C4_14 115.4(2) . . ?
N1'_14 C2'_14 C3'_14 122.4(2) . . ?
N1'_14 C2'_14 C2_14 115.04(18) . . ?
C3'_14 C2'_14 C2_14 122.56(19) . . ?
C4'_14 C3'_14 C2'_14 118.8(2) . . ?
C4'_14 C3'_14 H3'_14 120.6 . . ?
C2'_14 C3'_14 H3'_14 120.6 . . ?
C3'_14 C4'_14 C5'_14 119.0(2) . . ?
C3'_14 C4'_14 H4'_14 120.5 . . ?
C5'_14 C4'_14 H4'_14 120.5 . . ?
C6'_14 C5'_14 C4'_14 119.1(2) . . ?
C6'_14 C5'_14 H5'_14 120.4 . . ?
C4'_14 C5'_14 H5'_14 120.4 . . ?
N1'_14 C6'_14 C5'_14 122.5(2) . . ?
N1'_14 C6'_14 H6'_14 118.8 . . ?
C5'_14 C6'_14 H6'_14 118.8 . . ?
N1'_24 Ru_21 N3_24 77.41(7) . . ?
N1'_24 Ru_21 P_23 88.83(5) . . ?
N3_24 Ru_21 P_23 92.45(5) . . ?
N1'_24 Ru_21 S1_22 94.19(5) . . ?
N3_24 Ru_21 S1_22 169.68(5) . . ?
P_23 Ru_21 S1_22 93.36(2) . . ?
N1'_24 Ru_21 S2_22 177.11(5) . . ?
N3_24 Ru_21 S2_22 101.44(5) . . ?
P_23 Ru_21 S2_22 93.88(2) . . ?
S1_22 Ru_21 S2_22 86.67(2) . . ?
N1'_24 Ru_21 S3_22 89.35(5) . . ?
N3_24 Ru_21 S3_22 86.47(5) . . ?
P_23 Ru_21 S3_22 178.047(19) . . ?
S1_22 Ru_21 S3_22 87.47(2) . . ?
S2_22 Ru_21 S3_22 87.93(2) . . ?
C6_22 S1_22 C1_22 100.17(11) . . ?
C6_22 S1_22 Ru_21 102.83(8) . . ?
C1_22 S1_22 Ru_21 107.66(7) . . ?
C2_22 S2_22 C3_22 99.30(10) . . ?
C2_22 S2_22 Ru_21 104.32(7) . . ?
C3_22 S2_22 Ru_21 105.74(7) . . ?
C4_22 S3_22 C5_22 102.66(12) . . ?
C4_22 S3_22 Ru_21 101.25(8) . . ?
C5_22 S3_22 Ru_21 104.96(8) . . ?
C2_22 C1_22 S1_22 111.03(15) . . ?
C2_22 C1_22 H1A_22 109.4 . . ?
S1_22 C1_22 H1A_22 109.4 . . ?
C2_22 C1_22 H1B_22 109.4 . . ?
S1_22 C1_22 H1B_22 109.4 . . ?
H1A_22 C1_22 H1B_22 108.0 . . ?
C1_22 C2_22 S2_22 113.72(15) . . ?
C1_22 C2_22 H2A_22 108.8 . . ?
S2_22 C2_22 H2A_22 108.8 . . ?
C1_22 C2_22 H2B_22 108.8 . . ?
S2_22 C2_22 H2B_22 108.8 . . ?
H2A_22 C2_22 H2B_22 107.7 . . ?
C4_22 C3_22 S2_22 112.58(15) . . ?
C4_22 C3_22 H3A_22 109.1 . . ?
S2_22 C3_22 H3A_22 109.1 . . ?
C4_22 C3_22 H3B_22 109.1 . . ?
S2_22 C3_22 H3B_22 109.1 . . ?
H3A_22 C3_22 H3B_22 107.8 . . ?
C3_22 C4_22 S3_22 114.89(16) . . ?
C3_22 C4_22 H4A_22 108.5 . . ?
S3_22 C4_22 H4A_22 108.5 . . ?
C3_22 C4_22 H4B_22 108.5 . . ?
S3_22 C4_22 H4B_22 108.5 . . ?
H4A_22 C4_22 H4B_22 107.5 . . ?
C6_22 C5_22 S3_22 111.80(16) . . ?
C6_22 C5_22 H5A_22 109.3 . . ?
S3_22 C5_22 H5A_22 109.3 . . ?
C6_22 C5_22 H5B_22 109.3 . . ?
S3_22 C5_22 H5B_22 109.3 . . ?
H5A_22 C5_22 H5B_22 107.9 . . ?
C5_22 C6_22 S1_22 113.79(16) . . ?
C5_22 C6_22 H6A_22 108.8 . . ?
S1_22 C6_22 H6A_22 108.8 . . ?
C5_22 C6_22 H6B_22 108.8 . . ?
S1_22 C6_22 H6B_22 108.8 . . ?
H6A_22 C6_22 H6B_22 107.7 . . ?
C5_23 P_23 C6_23 98.51(10) . . ?
C5_23 P_23 C4_23 99.38(10) . . ?
C6_23 P_23 C4_23 97.95(10) . . ?
C5_23 P_23 Ru_21 115.11(7) . . ?
C6_23 P_23 Ru_21 121.39(7) . . ?
C4_23 P_23 Ru_21 120.13(7) . . ?
C6_23 N1_23 C1_23 111.76(17) . . ?
C6_23 N1_23 C3_23 112.36(17) . . ?
C1_23 N1_23 C3_23 108.45(18) . . ?
C6_23 N1_23 H1_23 108.0 . . ?
C1_23 N1_23 H1_23 108.0 . . ?
C3_23 N1_23 H1_23 108.0 . . ?
C3_23 N2_23 C4_23 112.23(18) . . ?
C3_23 N2_23 C2_23 109.82(19) . . ?
C4_23 N2_23 C2_23 112.12(18) . . ?
C1_23 N3_23 C2_23 110.57(19) . . ?
C1_23 N3_23 C5_23 111.86(19) . . ?
C2_23 N3_23 C5_23 111.45(19) . . ?
N3_23 C1_23 N1_23 111.52(18) . . ?
N3_23 C1_23 H1A_23 109.3 . . ?
N1_23 C1_23 H1A_23 109.3 . . ?
N3_23 C1_23 H1B_23 109.3 . . ?
N1_23 C1_23 H1B_23 109.3 . . ?
H1A_23 C1_23 H1B_23 108.0 . . ?
N2_23 C2_23 N3_23 113.11(18) . . ?
N2_23 C2_23 H2A_23 109.0 . . ?
N3_23 C2_23 H2A_23 109.0 . . ?
N2_23 C2_23 H2B_23 109.0 . . ?
N3_23 C2_23 H2B_23 109.0 . . ?
H2A_23 C2_23 H2B_23 107.8 . . ?
N2_23 C3_23 N1_23 111.33(18) . . ?
N2_23 C3_23 H3A_23 109.4 . . ?
N1_23 C3_23 H3A_23 109.4 . . ?
N2_23 C3_23 H3B_23 109.4 . . ?
N1_23 C3_23 H3B_23 109.4 . . ?
H3A_23 C3_23 H3B_23 108.0 . . ?
N2_23 C4_23 P_23 111.35(14) . . ?
N2_23 C4_23 H4A_23 109.4 . . ?
P_23 C4_23 H4A_23 109.4 . . ?
N2_23 C4_23 H4B_23 109.4 . . ?
P_23 C4_23 H4B_23 109.4 . . ?
H4A_23 C4_23 H4B_23 108.0 . . ?
N3_23 C5_23 P_23 111.63(15) . . ?
N3_23 C5_23 H5A_23 109.3 . . ?
P_23 C5_23 H5A_23 109.3 . . ?
N3_23 C5_23 H5B_23 109.3 . . ?
P_23 C5_23 H5B_23 109.3 . . ?
H5A_23 C5_23 H5B_23 108.0 . . ?
N1_23 C6_23 P_23 110.14(14) . . ?
N1_23 C6_23 H6A_23 109.6 . . ?
P_23 C6_23 H6A_23 109.6 . . ?
N1_23 C6_23 H6B_23 109.6 . . ?
P_23 C6_23 H6B_23 109.6 . . ?
H6A_23 C6_23 H6B_23 108.1 . . ?
C4_24 N3_24 C2_24 115.70(17) . . ?
C4_24 N3_24 Ru_21 130.43(14) . . ?
C2_24 N3_24 Ru_21 113.38(13) . . ?
C2_24 N1_24 C6_24 116.41(19) . . ?
C6'_24 N1'_24 C2'_24 117.75(18) . . ?
C6'_24 N1'_24 Ru_21 126.45(14) . . ?
C2'_24 N1'_24 Ru_21 115.74(13) . . ?
N3_24 C4_24 C5_24 121.5(2) . . ?
N3_24 C4_24 C7_24 120.25(18) . . ?
C5_24 C4_24 C7_24 118.12(19) . . ?
C6_24 C5_24 C4_24 117.8(2) . . ?
C6_24 C5_24 H5_24 121.1 . . ?
C4_24 C5_24 H5_24 121.1 . . ?
N1_24 C6_24 C5_24 122.1(2) . . ?
N1_24 C6_24 H6_24 119.0 . . ?
C5_24 C6_24 H6_24 119.0 . . ?
N1_24 C2_24 N3_24 126.46(19) . . ?
N1_24 C2_24 C2'_24 117.10(18) . . ?
N3_24 C2_24 C2'_24 116.39(17) . . ?
O2_24 C7_24 O1_24 127.9(2) . . ?
O2_24 C7_24 C4_24 115.8(2) . . ?
O1_24 C7_24 C4_24 116.2(2) . . ?
N1'_24 C2'_24 C3'_24 122.56(19) . . ?
N1'_24 C2'_24 C2_24 115.45(17) . . ?
C3'_24 C2'_24 C2_24 121.93(18) . . ?
C2'_24 C3'_24 C4'_24 119.12(19) . . ?
C2'_24 C3'_24 H3'_24 120.4 . . ?
C4'_24 C3'_24 H3'_24 120.4 . . ?
C5'_24 C4'_24 C3'_24 118.5(2) . . ?
C5'_24 C4'_24 H4'_24 120.7 . . ?
C3'_24 C4'_24 H4'_24 120.7 . . ?
C6'_24 C5'_24 C4'_24 119.2(2) . . ?
C6'_24 C5'_24 H5'_24 120.4 . . ?
C4'_24 C5'_24 H5'_24 120.4 . . ?
N1'_24 C6'_24 C5'_24 122.87(19) . . ?
N1'_24 C6'_24 H6'_24 118.6 . . ?
C5'_24 C6'_24 H6'_24 118.6 . . ?
O_51 OB_45 O_59 151.9(14) . . ?
O_53 OA_48 O_50 100.8(9) 2_554 2_554 ?
OA_45 O_51 O_49 116.6(13) . . ?
OB_45 O_51 O_49 126.0(14) . . ?
OA_48 O_53 O_46 146.7(13) 2 5_566 ?

_refine_diff_density_max         1.183
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.093

_shelxl_version_number           2013-4
_database_code_depnum_ccdc_archive 'CCDC 992314'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_PDM51Prism2Np
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            
;
'[Ru([9]aneS₃)(cppH)(PTA)][Cl₂]'
;

_chemical_melting_point          ?
_chemical_formula_moiety         
;
 C22 H31.5 N6 O2 P Ru S3, Cl2.5, 2.75(H2 O)
;
_chemical_formula_sum            'C22 H35.50 Cl2.50 N6 O4.75 P Ru S3'
_chemical_formula_weight         776.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1460 0.1544 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2880 0.8166 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1220 0.1202 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1000 0.0918 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.8640(5)
_cell_length_b                   12.5130(3)
_cell_length_c                   15.2790(8)
_cell_angle_alpha                112.547(5)
_cell_angle_beta                 105.610(4)
_cell_angle_gamma                96.533(4)
_cell_volume                     1791.73(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    25093
_cell_measurement_theta_min      1.512
_cell_measurement_theta_max      25.943

_exptl_crystal_description       'Hexagonal prism'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_F_000             794
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.767
_shelx_estimated_absorpt_T_min   0.803
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_measurement_device_type  
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45570
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.512
_diffrn_reflns_theta_max         25.943
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             7033
_reflns_number_gt                6934
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0


_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep3 for Windows - PyMol'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
A region of diffuse disordered electron density has been 
identified and removed with the SQUEEZE routine of PLATON.
Hydrogen atoms were included (except for disordered 
water molecules) at calculated positions with isotropic 
Ufactors=1.2Ueq. Soft thermal motion restrains (SIMU) 
have been applied to chloride counterions and water molecules.
Anisotropic thermal motion modeling as then been applied to
atoms with occupancy greater than 50%.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0645P)²+2.2649P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.062(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7033
_refine_ls_number_parameters     390
_refine_ls_number_restraints     230
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1255
_refine_ls_wR_factor_gt          0.1253
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_restrained_S_all      1.219
_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_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_1 Ru 0.13719(2) 0.30758(2) 0.76444(2) 0.02466(12) Uani 1 1 d . . . . .
S2_2 S 0.03326(7) 0.45889(7) 0.82052(6) 0.02851(18) Uani 1 1 d . U . . .
S1_2 S 0.33047(7) 0.45528(7) 0.82934(6) 0.03109(19) Uani 1 1 d . U . . .
S3_2 S 0.09495(8) 0.33087(7) 0.61283(6) 0.03144(19) Uani 1 1 d . U . . .
C1_2 C 0.2861(3) 0.5988(3) 0.8807(3) 0.0378(7) Uani 1 1 d . U . . .
H1A_2 H 0.3618 0.6573 0.9395 0.045 Uiso 1 1 calc R U . . .
H1B_2 H 0.2675 0.6295 0.8289 0.045 Uiso 1 1 calc R U . . .
C2_2 C 0.1664(3) 0.5877(3) 0.9130(3) 0.0341(7) Uani 1 1 d . U . . .
H2A_2 H 0.1338 0.6609 0.9243 0.041 Uiso 1 1 calc R U . . .
H2B_2 H 0.1931 0.5814 0.9778 0.041 Uiso 1 1 calc R U . . .
C3_2 C -0.0186(4) 0.5053(3) 0.7177(3) 0.0384(7) Uani 1 1 d . U . . .
H3A_2 H -0.1019 0.5306 0.7168 0.046 Uiso 1 1 calc R U . . .
H3B_2 H 0.0493 0.5747 0.7307 0.046 Uiso 1 1 calc R U . . .
C4_2 C -0.0385(4) 0.4062(3) 0.6167(3) 0.0391(7) Uani 1 1 d . U . . .
H4A_2 H -0.0497 0.4393 0.5665 0.047 Uiso 1 1 calc R U . . .
H4B_2 H -0.1211 0.3465 0.5963 0.047 Uiso 1 1 calc R U . . .
C5_2 C 0.2328(4) 0.4508(3) 0.6385(3) 0.0383(7) Uani 1 1 d . U . . .
H5A_2 H 0.2509 0.4366 0.5754 0.046 Uiso 1 1 calc R U . . .
H5B_2 H 0.2076 0.5278 0.6616 0.046 Uiso 1 1 calc R U . . .
C6_2 C 0.3567(3) 0.4585(3) 0.7177(3) 0.0375(7) Uani 1 1 d . U . . .
H6A_2 H 0.4218 0.5334 0.7383 0.045 Uiso 1 1 calc R U . . .
H6B_2 H 0.3948 0.3911 0.6875 0.045 Uiso 1 1 calc R U . . .
P_3 P 0.18167(8) 0.28423(7) 0.91050(6) 0.02811(18) Uani 1 1 d . U . . .
N1_3 N 0.2023(4) 0.1250(3) 0.9945(3) 0.0533(9) Uani 1 1 d . U . . .
H1_3 H 0.1968 0.0400 0.9830 0.064 Uiso 0.5 1 calc R U P . .
N2_3 N 0.1156(4) 0.2955(3) 1.0745(2) 0.0474(8) Uani 1 1 d . U . . .
N3_3 N 0.3509(4) 0.3232(3) 1.0946(2) 0.0501(8) Uani 1 1 d . U . . .
C1_3 C 0.1009(5) 0.1692(4) 1.0440(4) 0.0576(11) Uani 1 1 d . U . . .
H1A_3 H 0.0108 0.1257 0.9958 0.069 Uiso 1 1 calc R U . . .
H1B_3 H 0.1129 0.1525 1.1037 0.069 Uiso 1 1 calc R U . . .
C2_3 C 0.2518(5) 0.3609(4) 1.1412(3) 0.0512(10) Uani 1 1 d . U . . .
H2A_3 H 0.2602 0.4472 1.1607 0.061 Uiso 1 1 calc R U . . .
H2B_3 H 0.2700 0.3489 1.2034 0.061 Uiso 1 1 calc R U . . .
C3_3 C 0.3396(5) 0.1978(4) 1.0651(3) 0.0601(12) Uani 1 1 d . U . . .
H3A_3 H 0.3607 0.1829 1.1260 0.072 Uiso 1 1 calc R U . . .
H3B_3 H 0.4041 0.1723 1.0314 0.072 Uiso 1 1 calc R U . . .
C4_3 C 0.0761(4) 0.3240(3) 0.9879(3) 0.0388(7) Uani 1 1 d . U . . .
H4A_3 H 0.0808 0.4105 1.0124 0.047 Uiso 1 1 calc R U . . .
H4B_3 H -0.0164 0.2803 0.9458 0.047 Uiso 1 1 calc R U . . .
C5_3 C 0.3439(3) 0.3557(3) 1.0109(3) 0.0403(8) Uani 1 1 d . U . . .
H5A_3 H 0.4137 0.3306 0.9831 0.048 Uiso 1 1 calc R U . . .
H5B_3 H 0.3596 0.4435 1.0363 0.048 Uiso 1 1 calc R U . . .
C6_3 C 0.1729(4) 0.1295(3) 0.8945(3) 0.0425(8) Uani 1 1 d . U . . .
H6A_3 H 0.0838 0.0790 0.8493 0.051 Uiso 1 1 calc R U . . .
H6B_3 H 0.2374 0.0976 0.8628 0.051 Uiso 1 1 calc R U . . .
N1_4 N -0.0335(2) 0.1687(2) 0.69427(19) 0.0257(5) Uani 1 1 d . U . . .
C6_4 C -0.1570(3) 0.1765(3) 0.6921(3) 0.0314(6) Uani 1 1 d . U . . .
H6_4 H -0.1715 0.2509 0.7308 0.038 Uiso 1 1 calc R U . . .
C5_4 C -0.2622(3) 0.0791(3) 0.6351(3) 0.0326(6) Uani 1 1 d . U . . .
H5_4 H -0.3493 0.0854 0.6326 0.039 Uiso 1 1 calc R U . . .
C4_4 C -0.2374(3) -0.0282(3) 0.5815(2) 0.0266(6) Uani 1 1 d . U . . .
N3_4 N -0.1156(2) -0.0386(2) 0.58346(19) 0.0256(5) Uani 1 1 d . U . . .
C2_4 C -0.0192(3) 0.0597(3) 0.6394(2) 0.0245(6) Uani 1 1 d . U . . .
C7_4 C -0.3455(3) -0.1413(3) 0.5166(2) 0.0290(6) Uani 1 1 d . U . . .
O1_4 O -0.4629(2) -0.1240(2) 0.5128(2) 0.0435(6) Uani 1 1 d . U . . .
H1_4 H -0.5198 -0.1884 0.4743 0.065 Uiso 1 1 calc R U . . .
O2_4 O -0.3233(3) -0.2344(2) 0.4734(2) 0.0533(7) Uani 1 1 d . U . . .
C2'_4 C 0.1171(3) 0.0521(3) 0.6466(2) 0.0246(6) Uani 1 1 d . U . . .
C3'_4 C 0.1484(3) -0.0560(3) 0.6033(2) 0.0280(6) Uani 1 1 d . U . . .
H3'_4 H 0.0813 -0.1280 0.5653 0.034 Uiso 1 1 calc R U . . .
C4'_4 C 0.2794(3) -0.0572(3) 0.6165(3) 0.0317(6) Uani 1 1 d . U . . .
H4'_4 H 0.3038 -0.1299 0.5875 0.038 Uiso 1 1 calc R U . . .
C5'_4 C 0.3741(3) 0.0496(3) 0.6727(3) 0.0335(7) Uani 1 1 d . U . . .
H5'_4 H 0.4645 0.0509 0.6827 0.040 Uiso 1 1 calc R U . . .
C6'_4 C 0.3366(3) 0.1548(3) 0.7144(3) 0.0320(6) Uani 1 1 d . U . . .
H6'_4 H 0.4026 0.2275 0.7530 0.038 Uiso 1 1 calc R U . . .
N1'_4 N 0.2095(2) 0.1568(2) 0.7018(2) 0.0268(5) Uani 1 1 d . U . . .
Cl3_10 Cl 0.1915(5) -0.1111(3) 0.9414(3) 0.1123(13) Uani 0.5 1 d . . P . .
Cl1_11 Cl -0.34360(8) 0.33655(8) 0.82672(7) 0.0425(2) Uani 1 1 d . . . . .
Cl2A_12 Cl -0.1619(4) -0.0357(4) 0.7972(3) 0.0620(8) Uiso 0.35 1 d . U P A 1
Cl2B_12 Cl -0.1410(12) 0.0319(12) 0.8446(10) 0.091(3) Uiso 0.15 1 d . U P B 2
Cl2C_12 Cl -0.3240(7) 0.1378(6) 0.8960(5) 0.0892(17) Uiso 0.25 1 d . . P C 3
Cl2D_12 Cl 0.4274(10) -0.0084(9) 0.8846(7) 0.104(2) Uiso 0.25 1 d . . P D 4
O_21 O -0.6469(4) -0.5161(4) 0.4323(3) 0.0757(10) Uani 1 1 d D . . . .
H1_21 H -0.587(5) -0.529(6) 0.404(4) 0.114 Uiso 1 1 d D U . . .
H2_21 H -0.611(6) -0.456(5) 0.492(3) 0.114 Uiso 1 1 d D U . . .
O_22 O -0.6471(3) -0.3140(3) 0.3880(2) 0.0474(6) Uani 1 1 d D . . . .
H1_22 H -0.636(5) -0.375(3) 0.401(3) 0.071 Uiso 1 1 d D U . . .
H2_22 H -0.629(5) -0.327(4) 0.332(2) 0.071 Uiso 1 1 d D U . . .
OA_23 O 0.5166(14) 0.9552(14) 1.0748(11) 0.127(4) Uiso 0.5 1 d . U P E 1
OB_23 O 0.441(2) 0.857(2) 1.0841(17) 0.105(6) Uiso 0.25 1 d . U P F 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_1 N1_4 2.091(3) . ?
Ru_1 N1'_4 2.110(2) . ?
Ru_1 P_3 2.2914(8) . ?
Ru_1 S2_2 2.3144(7) . ?
Ru_1 S1_2 2.3237(8) . ?
Ru_1 S3_2 2.3743(8) . ?
S2_2 C2_2 1.819(3) . ?
S2_2 C3_2 1.849(3) . ?
S1_2 C6_2 1.817(4) . ?
S1_2 C1_2 1.843(3) . ?
S3_2 C4_2 1.819(3) . ?
S3_2 C5_2 1.835(4) . ?
C1_2 C2_2 1.520(4) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1B_2 0.9900 . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
C3_2 C4_2 1.503(5) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
C5_2 C6_2 1.513(5) . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5B_2 0.9900 . ?
C6_2 H6A_2 0.9900 . ?
C6_2 H6B_2 0.9900 . ?
P_3 C4_3 1.836(3) . ?
P_3 C5_3 1.842(4) . ?
P_3 C6_3 1.844(3) . ?
N1_3 C6_3 1.500(5) . ?
N1_3 C3_3 1.513(6) . ?
N1_3 C1_3 1.536(6) . ?
N1_3 H1_3 1.0000 . ?
N2_3 C1_3 1.442(5) . ?
N2_3 C4_3 1.468(5) . ?
N2_3 C2_3 1.473(6) . ?
N3_3 C3_3 1.436(5) . ?
N3_3 C5_3 1.469(5) . ?
N3_3 C2_3 1.470(6) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4B_3 0.9900 . ?
C5_3 H5A_3 0.9900 . ?
C5_3 H5B_3 0.9900 . ?
C6_3 H6A_3 0.9900 . ?
C6_3 H6B_3 0.9900 . ?
N1_4 C6_4 1.349(4) . ?
N1_4 C2_4 1.353(4) . ?
C6_4 C5_4 1.372(5) . ?
C6_4 H6_4 0.9500 . ?
C5_4 C4_4 1.380(4) . ?
C5_4 H5_4 0.9500 . ?
C4_4 N3_4 1.338(4) . ?
C4_4 C7_4 1.511(4) . ?
N3_4 C2_4 1.326(4) . ?
C2_4 C2'_4 1.471(4) . ?
C7_4 O2_4 1.189(4) . ?
C7_4 O1_4 1.306(4) . ?
O1_4 H1_4 0.8400 . ?
C2'_4 N1'_4 1.354(4) . ?
C2'_4 C3'_4 1.388(4) . ?
C3'_4 C4'_4 1.385(4) . ?
C3'_4 H3'_4 0.9500 . ?
C4'_4 C5'_4 1.383(5) . ?
C4'_4 H4'_4 0.9500 . ?
C5'_4 C6'_4 1.386(4) . ?
C5'_4 H5'_4 0.9500 . ?
C6'_4 N1'_4 1.347(4) . ?
C6'_4 H6'_4 0.9500 . ?
O_21 H1_21 0.871(10) . ?
O_21 H2_21 0.874(10) . ?
O_22 H1_22 0.868(10) . ?
O_22 H2_22 0.880(10) . ?

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
N1_4 Ru_1 N1'_4 77.69(10) . . ?
N1_4 Ru_1 P_3 91.53(7) . . ?
N1'_4 Ru_1 P_3 89.01(7) . . ?
N1_4 Ru_1 S2_2 95.78(7) . . ?
N1'_4 Ru_1 S2_2 173.21(7) . . ?
P_3 Ru_1 S2_2 93.09(3) . . ?
N1_4 Ru_1 S1_2 175.02(7) . . ?
N1'_4 Ru_1 S1_2 99.08(7) . . ?
P_3 Ru_1 S1_2 92.20(3) . . ?
S2_2 Ru_1 S1_2 87.30(3) . . ?
N1_4 Ru_1 S3_2 88.99(7) . . ?
N1'_4 Ru_1 S3_2 90.16(7) . . ?
P_3 Ru_1 S3_2 178.90(3) . . ?
S2_2 Ru_1 S3_2 87.82(3) . . ?
S1_2 Ru_1 S3_2 87.22(3) . . ?
C2_2 S2_2 C3_2 100.44(17) . . ?
C2_2 S2_2 Ru_1 104.67(10) . . ?
C3_2 S2_2 Ru_1 106.12(11) . . ?
C6_2 S1_2 C1_2 99.95(17) . . ?
C6_2 S1_2 Ru_1 103.61(12) . . ?
C1_2 S1_2 Ru_1 106.32(11) . . ?
C4_2 S3_2 C5_2 101.98(17) . . ?
C4_2 S3_2 Ru_1 101.15(12) . . ?
C5_2 S3_2 Ru_1 105.17(12) . . ?
C2_2 C1_2 S1_2 112.3(2) . . ?
C2_2 C1_2 H1A_2 109.1 . . ?
S1_2 C1_2 H1A_2 109.1 . . ?
C2_2 C1_2 H1B_2 109.1 . . ?
S1_2 C1_2 H1B_2 109.1 . . ?
H1A_2 C1_2 H1B_2 107.9 . . ?
C1_2 C2_2 S2_2 112.8(2) . . ?
C1_2 C2_2 H2A_2 109.0 . . ?
S2_2 C2_2 H2A_2 109.0 . . ?
C1_2 C2_2 H2B_2 109.0 . . ?
S2_2 C2_2 H2B_2 109.0 . . ?
H2A_2 C2_2 H2B_2 107.8 . . ?
C4_2 C3_2 S2_2 111.8(2) . . ?
C4_2 C3_2 H3A_2 109.3 . . ?
S2_2 C3_2 H3A_2 109.3 . . ?
C4_2 C3_2 H3B_2 109.3 . . ?
S2_2 C3_2 H3B_2 109.3 . . ?
H3A_2 C3_2 H3B_2 107.9 . . ?
C3_2 C4_2 S3_2 114.7(2) . . ?
C3_2 C4_2 H4A_2 108.6 . . ?
S3_2 C4_2 H4A_2 108.6 . . ?
C3_2 C4_2 H4B_2 108.6 . . ?
S3_2 C4_2 H4B_2 108.6 . . ?
H4A_2 C4_2 H4B_2 107.6 . . ?
C6_2 C5_2 S3_2 112.2(2) . . ?
C6_2 C5_2 H5A_2 109.2 . . ?
S3_2 C5_2 H5A_2 109.2 . . ?
C6_2 C5_2 H5B_2 109.2 . . ?
S3_2 C5_2 H5B_2 109.2 . . ?
H5A_2 C5_2 H5B_2 107.9 . . ?
C5_2 C6_2 S1_2 113.9(2) . . ?
C5_2 C6_2 H6A_2 108.8 . . ?
S1_2 C6_2 H6A_2 108.8 . . ?
C5_2 C6_2 H6B_2 108.8 . . ?
S1_2 C6_2 H6B_2 108.8 . . ?
H6A_2 C6_2 H6B_2 107.7 . . ?
C4_3 P_3 C5_3 99.02(18) . . ?
C4_3 P_3 C6_3 98.71(18) . . ?
C5_3 P_3 C6_3 98.44(17) . . ?
C4_3 P_3 Ru_1 120.19(12) . . ?
C5_3 P_3 Ru_1 120.98(13) . . ?
C6_3 P_3 Ru_1 115.14(12) . . ?
C6_3 N1_3 C3_3 111.5(4) . . ?
C6_3 N1_3 C1_3 111.0(3) . . ?
C3_3 N1_3 C1_3 109.6(3) . . ?
C6_3 N1_3 H1_3 108.2 . . ?
C3_3 N1_3 H1_3 108.2 . . ?
C1_3 N1_3 H1_3 108.2 . . ?
C1_3 N2_3 C4_3 112.2(3) . . ?
C1_3 N2_3 C2_3 110.1(4) . . ?
C4_3 N2_3 C2_3 111.5(3) . . ?
C3_3 N3_3 C5_3 112.7(3) . . ?
C3_3 N3_3 C2_3 109.7(4) . . ?
C5_3 N3_3 C2_3 112.3(3) . . ?
N2_3 C1_3 N1_3 110.8(3) . . ?
N2_3 C1_3 H1A_3 109.5 . . ?
N1_3 C1_3 H1A_3 109.5 . . ?
N2_3 C1_3 H1B_3 109.5 . . ?
N1_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1B_3 108.1 . . ?
N3_3 C2_3 N2_3 113.3(3) . . ?
N3_3 C2_3 H2A_3 108.9 . . ?
N2_3 C2_3 H2A_3 108.9 . . ?
N3_3 C2_3 H2B_3 108.9 . . ?
N2_3 C2_3 H2B_3 108.9 . . ?
H2A_3 C2_3 H2B_3 107.7 . . ?
N3_3 C3_3 N1_3 111.5(3) . . ?
N3_3 C3_3 H3A_3 109.3 . . ?
N1_3 C3_3 H3A_3 109.3 . . ?
N3_3 C3_3 H3B_3 109.3 . . ?
N1_3 C3_3 H3B_3 109.3 . . ?
H3A_3 C3_3 H3B_3 108.0 . . ?
N2_3 C4_3 P_3 111.9(2) . . ?
N2_3 C4_3 H4A_3 109.2 . . ?
P_3 C4_3 H4A_3 109.2 . . ?
N2_3 C4_3 H4B_3 109.2 . . ?
P_3 C4_3 H4B_3 109.2 . . ?
H4A_3 C4_3 H4B_3 107.9 . . ?
N3_3 C5_3 P_3 111.0(3) . . ?
N3_3 C5_3 H5A_3 109.4 . . ?
P_3 C5_3 H5A_3 109.4 . . ?
N3_3 C5_3 H5B_3 109.4 . . ?
P_3 C5_3 H5B_3 109.4 . . ?
H5A_3 C5_3 H5B_3 108.0 . . ?
N1_3 C6_3 P_3 110.4(2) . . ?
N1_3 C6_3 H6A_3 109.6 . . ?
P_3 C6_3 H6A_3 109.6 . . ?
N1_3 C6_3 H6B_3 109.6 . . ?
P_3 C6_3 H6B_3 109.6 . . ?
H6A_3 C6_3 H6B_3 108.1 . . ?
C6_4 N1_4 C2_4 116.4(3) . . ?
C6_4 N1_4 Ru_1 127.7(2) . . ?
C2_4 N1_4 Ru_1 115.80(19) . . ?
N1_4 C6_4 C5_4 121.4(3) . . ?
N1_4 C6_4 H6_4 119.3 . . ?
C5_4 C6_4 H6_4 119.3 . . ?
C6_4 C5_4 C4_4 117.9(3) . . ?
C6_4 C5_4 H5_4 121.1 . . ?
C4_4 C5_4 H5_4 121.1 . . ?
N3_4 C4_4 C5_4 121.9(3) . . ?
N3_4 C4_4 C7_4 115.7(3) . . ?
C5_4 C4_4 C7_4 122.4(3) . . ?
C2_4 N3_4 C4_4 116.7(3) . . ?
N3_4 C2_4 N1_4 125.7(3) . . ?
N3_4 C2_4 C2'_4 118.8(2) . . ?
N1_4 C2_4 C2'_4 115.5(3) . . ?
O2_4 C7_4 O1_4 125.0(3) . . ?
O2_4 C7_4 C4_4 122.2(3) . . ?
O1_4 C7_4 C4_4 112.8(3) . . ?
C7_4 O1_4 H1_4 109.5 . . ?
N1'_4 C2'_4 C3'_4 122.6(3) . . ?
N1'_4 C2'_4 C2_4 115.4(2) . . ?
C3'_4 C2'_4 C2_4 121.9(3) . . ?
C4'_4 C3'_4 C2'_4 118.8(3) . . ?
C4'_4 C3'_4 H3'_4 120.6 . . ?
C2'_4 C3'_4 H3'_4 120.6 . . ?
C5'_4 C4'_4 C3'_4 118.7(3) . . ?
C5'_4 C4'_4 H4'_4 120.6 . . ?
C3'_4 C4'_4 H4'_4 120.6 . . ?
C4'_4 C5'_4 C6'_4 119.8(3) . . ?
C4'_4 C5'_4 H5'_4 120.1 . . ?
C6'_4 C5'_4 H5'_4 120.1 . . ?
N1'_4 C6'_4 C5'_4 121.9(3) . . ?
N1'_4 C6'_4 H6'_4 119.0 . . ?
C5'_4 C6'_4 H6'_4 119.0 . . ?
C6'_4 N1'_4 C2'_4 118.1(3) . . ?
C6'_4 N1'_4 Ru_1 126.6(2) . . ?
C2'_4 N1'_4 Ru_1 115.27(18) . . ?
H1_21 O_21 H2_21 109(3) . . ?
H1_22 O_22 H2_22 107(2) . . ?

_refine_diff_density_max         1.163
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.147

_shelxl_version_number           2013-4





# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.242 0.261 0.332 119 28 ' '
2 0.242 0.739 0.668 119 29 ' '
_database_code_depnum_ccdc_archive 'CCDC 992315'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_PDM52Prism4Np
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            
;
'[Ru([9]aneS₃)(mpp)(PTA)][Cl₂]'
;

_chemical_melting_point          ?
_chemical_formula_moiety         
;
C22 H33 N6 P Ru S3, 2(Cl), 3(H2 O) 
;

_chemical_formula_sum            'C22 H39 Cl2 N6 O3 P Ru S3'
_chemical_formula_weight         734.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1000 0.0918 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1460 0.1544 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2880 0.8166 '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 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1220 0.1202 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.877(6)
_cell_length_b                   11.8420(17)
_cell_length_c                   12.902(3)
_cell_angle_alpha                102.179(8)
_cell_angle_beta                 111.389(3)
_cell_angle_gamma                91.558(3)
_cell_volume                     1502.6(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15882
_cell_measurement_theta_min      1.7
_cell_measurement_theta_max      29.084

_exptl_crystal_description       'Small prisms'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_F_000             756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.869
_shelx_estimated_absorpt_T_min   0.918
_shelx_estimated_absorpt_T_max   0.918
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
__diffrn_radiation_type          Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_measurement_device_type  
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49959
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.719
_diffrn_reflns_theta_max         29.084
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             8163
_reflns_number_gt                7195
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .


_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

_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       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep3 for Windows - PyMol'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq. 
Anisotropic thermal motion modeling as then been applied to
atoms with occupancy greater than 90%.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0719P)²+1.6000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8163
_refine_ls_number_parameters     367
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1242
_refine_ls_wR_factor_gt          0.1203
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_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_1 Ru 0.16638(2) 0.25722(2) 0.80924(2) 0.01949(7) Uani 1 1 d . . . . .
S2_2 S 0.38097(7) 0.31104(6) 0.94408(5) 0.02468(14) Uani 1 1 d . . . . .
S1_2 S 0.09549(6) 0.28731(5) 0.96034(5) 0.02113(13) Uani 1 1 d . . . . .
S3_2 S 0.19181(7) 0.06312(6) 0.82917(6) 0.02576(14) Uani 1 1 d . . . . .
C1_2 C 0.2338(3) 0.3793(2) 1.0799(2) 0.0257(5) Uani 1 1 d . . . . .
H1A_2 H 0.2305 0.4607 1.0722 0.031 Uiso 1 1 calc R U . . .
H1B_2 H 0.2234 0.3766 1.1524 0.031 Uiso 1 1 calc R U . . .
C2_2 C 0.3677(3) 0.3427(3) 1.0859(2) 0.0284(5) Uani 1 1 d . . . . .
H2A_2 H 0.3824 0.2725 1.1171 0.034 Uiso 1 1 calc R U . . .
H2B_2 H 0.4382 0.4055 1.1390 0.034 Uiso 1 1 calc R U . . .
C3_2 C 0.4526(3) 0.1738(3) 0.9419(3) 0.0301(6) Uani 1 1 d . . . . .
H3A_2 H 0.4792 0.1552 0.8751 0.036 Uiso 1 1 calc R U . . .
H3B_2 H 0.5341 0.1836 1.0118 0.036 Uiso 1 1 calc R U . . .
C4_2 C 0.3600(3) 0.0708(3) 0.9356(3) 0.0304(6) Uani 1 1 d . . . . .
H4A_2 H 0.3554 0.0772 1.0118 0.037 Uiso 1 1 calc R U . . .
H4B_2 H 0.3978 -0.0022 0.9164 0.037 Uiso 1 1 calc R U . . .
C5_2 C 0.0915(3) 0.0468(2) 0.9128(3) 0.0289(5) Uani 1 1 d . . . . .
H5A_2 H -0.0034 0.0318 0.8610 0.035 Uiso 1 1 calc R U . . .
H5B_2 H 0.1147 -0.0219 0.9454 0.035 Uiso 1 1 calc R U . . .
C6_2 C 0.1098(3) 0.1520(2) 1.0094(2) 0.0281(5) Uani 1 1 d . . . . .
H6A_2 H 0.1985 0.1565 1.0707 0.034 Uiso 1 1 calc R U . . .
H6B_2 H 0.0420 0.1429 1.0423 0.034 Uiso 1 1 calc R U . . .
P_3 P 0.14319(7) 0.44433(6) 0.78859(5) 0.02169(13) Uani 1 1 d . . . . .
N1_3 N 0.0942(4) 0.5917(3) 0.6424(2) 0.0408(7) Uani 1 1 d . . . . .
N2_3 N 0.2561(4) 0.6705(3) 0.8392(3) 0.0442(7) Uani 1 1 d . . . . .
N3_3 N 0.0171(3) 0.6411(3) 0.8035(3) 0.0402(6) Uani 1 1 d . . . . .
C1_3 C 0.2198(5) 0.6638(3) 0.7163(3) 0.0473(9) Uani 1 1 d . . . . .
H1A_3 H 0.2135 0.7434 0.7037 0.057 Uiso 1 1 calc R U . . .
H1B_3 H 0.2918 0.6319 0.6933 0.057 Uiso 1 1 calc R U . . .
C2_3 C 0.1451(5) 0.7109(3) 0.8709(3) 0.0438(8) Uani 1 1 d . . . . .
H2A_3 H 0.1673 0.7117 0.9526 0.053 Uiso 1 1 calc R U . . .
H2B_3 H 0.1362 0.7919 0.8630 0.053 Uiso 1 1 calc R U . . .
C3_3 C -0.0102(4) 0.6346(3) 0.6815(3) 0.0448(9) Uani 1 1 d . . . . .
H3A_3 H -0.0940 0.5831 0.6345 0.054 Uiso 1 1 calc R U . . .
H3B_3 H -0.0244 0.7131 0.6674 0.054 Uiso 1 1 calc R U . . .
C4_3 C 0.2861(3) 0.5579(3) 0.8667(3) 0.0369(7) Uani 1 1 d . . . . .
H4A_3 H 0.3117 0.5666 0.9502 0.044 Uiso 1 1 calc R U . . .
H4B_3 H 0.3627 0.5333 0.8471 0.044 Uiso 1 1 calc R U . . .
C5_3 C 0.0161(3) 0.5232(3) 0.8249(3) 0.0335(6) Uani 1 1 d . . . . .
H5A_3 H -0.0726 0.4791 0.7784 0.040 Uiso 1 1 calc R U . . .
H5B_3 H 0.0324 0.5294 0.9066 0.040 Uiso 1 1 calc R U . . .
C6_3 C 0.1035(4) 0.4682(3) 0.6428(3) 0.0357(7) Uani 1 1 d . . . . .
H6A_3 H 0.1734 0.4408 0.6147 0.043 Uiso 1 1 calc R U . . .
H6B_3 H 0.0180 0.4221 0.5900 0.043 Uiso 1 1 calc R U . . .
N1_4 N 0.2132(3) 0.2213(2) 0.6627(2) 0.0270(5) Uani 1 1 d . . . . .
C6_4 C 0.3331(3) 0.2435(3) 0.6560(3) 0.0356(7) Uani 1 1 d . . . . .
H6_4 H 0.4084 0.2749 0.7241 0.043 Uiso 1 1 calc R U . . .
C5_4 C 0.3469(4) 0.2209(4) 0.5516(3) 0.0419(8) Uani 1 1 d . . . . .
H5_4 H 0.4305 0.2373 0.5470 0.050 Uiso 1 1 calc R U . . .
C4_4 C 0.2350(4) 0.1735(3) 0.4531(3) 0.0396(7) Uani 1 1 d . . . . .
N3_4 N 0.1171(3) 0.1509(2) 0.4595(2) 0.0323(5) Uani 1 1 d . . . . .
C2_4 C 0.1101(3) 0.1766(2) 0.5631(2) 0.0265(5) Uani 1 1 d . . . . .
C7_4 C 0.2404(5) 0.1524(5) 0.3370(4) 0.0574(11) Uani 1 1 d . . . . .
H7A_4 H 0.1812 0.0821 0.2876 0.086 Uiso 1 1 calc R U . . .
H7B_4 H 0.3317 0.1420 0.3429 0.086 Uiso 1 1 calc R U . . .
H7C_4 H 0.2120 0.2191 0.3039 0.086 Uiso 1 1 calc R U . . .
C2'_4 C -0.0200(3) 0.1613(2) 0.5717(2) 0.0250(5) Uani 1 1 d . . . . .
C3'_4 C -0.1351(3) 0.1168(3) 0.4756(2) 0.0300(6) Uani 1 1 d . . . . .
H3'_4 H -0.1312 0.0918 0.4020 0.036 Uiso 1 1 calc R U . . .
C4'_4 C -0.2559(3) 0.1097(3) 0.4893(3) 0.0369(7) Uani 1 1 d . . . . .
H4'_4 H -0.3361 0.0797 0.4253 0.044 Uiso 1 1 calc R U . . .
C5'_4 C -0.2574(3) 0.1468(3) 0.5977(3) 0.0362(7) Uani 1 1 d . . . . .
H5'_4 H -0.3386 0.1421 0.6093 0.043 Uiso 1 1 calc R U . . .
C6'_4 C -0.1382(3) 0.1914(3) 0.6901(2) 0.0292(6) Uani 1 1 d . . . . .
H6'_4 H -0.1402 0.2179 0.7642 0.035 Uiso 1 1 calc R U . . .
N1'_4 N -0.0206(2) 0.1981(2) 0.67798(19) 0.0235(4) Uani 1 1 d . . . . .
Cl_11 Cl -0.33829(8) 0.32493(7) 0.82523(7) 0.03745(17) Uani 1 1 d . . . . .
ClA_12 Cl 0.50693(10) -0.11227(9) 0.76936(8) 0.0411(2) Uani 0.9 1 d . . P A 1
ClB_12 Cl 0.5694(9) -0.1219(7) 0.7446(7) 0.0366(15) Uiso 0.1 1 d . . P B 2
O_21 O -0.2486(3) 0.08143(19) 0.8722(2) 0.0374(5) Uani 1 1 d D . . . .
H1_21 H -0.323(2) 0.039(3) 0.850(5) 0.056 Uiso 1 1 d D U . . .
H2_21 H -0.183(3) 0.043(3) 0.874(5) 0.056 Uiso 1 1 d D U . . .
O_22 O -0.4773(5) 0.3646(4) 0.4008(4) 0.0898(15) Uani 1 1 d D . . . .
H1_22 H -0.534(6) 0.342(8) 0.330(3) 0.135 Uiso 1 1 d D U . . .
H2_22 H -0.413(6) 0.413(7) 0.404(7) 0.135 Uiso 1 1 d D U . . .
O_23 O -0.3328(3) 0.4571(3) 0.6381(2) 0.0497(7) Uani 1 1 d D . . . .
H1_23 H -0.373(6) 0.517(3) 0.652(5) 0.075 Uiso 1 1 d D U . . .
H2_23 H -0.345(6) 0.407(4) 0.675(5) 0.075 Uiso 1 1 d D U . . .


_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_1 N1_4 2.096(2) . ?
Ru_1 N1'_4 2.099(2) . ?
Ru_1 P_3 2.2967(8) . ?
Ru_1 S1_2 2.3110(8) . ?
Ru_1 S2_2 2.3174(11) . ?
Ru_1 S3_2 2.3787(8) . ?
S2_2 C3_2 1.821(3) . ?
S2_2 C2_2 1.848(3) . ?
S1_2 C1_2 1.827(3) . ?
S1_2 C6_2 1.834(3) . ?
S3_2 C5_2 1.824(3) . ?
S3_2 C4_2 1.830(3) . ?
C1_2 C2_2 1.511(4) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1B_2 0.9900 . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
C3_2 C4_2 1.529(5) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
C5_2 C6_2 1.515(4) . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5B_2 0.9900 . ?
C6_2 H6A_2 0.9900 . ?
C6_2 H6B_2 0.9900 . ?
P_3 C5_3 1.833(3) . ?
P_3 C4_3 1.848(3) . ?
P_3 C6_3 1.855(3) . ?
N1_3 C3_3 1.463(6) . ?
N1_3 C1_3 1.465(5) . ?
N1_3 C6_3 1.470(4) . ?
N2_3 C4_3 1.466(5) . ?
N2_3 C2_3 1.471(6) . ?
N2_3 C1_3 1.472(5) . ?
N3_3 C2_3 1.459(5) . ?
N3_3 C3_3 1.476(5) . ?
N3_3 C5_3 1.480(4) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4B_3 0.9900 . ?
C5_3 H5A_3 0.9900 . ?
C5_3 H5B_3 0.9900 . ?
C6_3 H6A_3 0.9900 . ?
C6_3 H6B_3 0.9900 . ?
N1_4 C2_4 1.348(4) . ?
N1_4 C6_4 1.360(4) . ?
C6_4 C5_4 1.380(4) . ?
C6_4 H6_4 0.9500 . ?
C5_4 C4_4 1.395(5) . ?
C5_4 H5_4 0.9500 . ?
C4_4 N3_4 1.338(5) . ?
C4_4 C7_4 1.489(5) . ?
N3_4 C2_4 1.338(3) . ?
C2_4 C2'_4 1.468(4) . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?
C2'_4 N1'_4 1.351(3) . ?
C2'_4 C3'_4 1.392(4) . ?
C3'_4 C4'_4 1.392(5) . ?
C3'_4 H3'_4 0.9500 . ?
C4'_4 C5'_4 1.381(5) . ?
C4'_4 H4'_4 0.9500 . ?
C5'_4 C6'_4 1.396(4) . ?
C5'_4 H5'_4 0.9500 . ?
C6'_4 N1'_4 1.347(4) . ?
C6'_4 H6'_4 0.9500 . ?
O_21 H1_21 0.856(10) . ?
O_21 H2_21 0.855(10) . ?
O_22 H1_22 0.870(10) . ?
O_22 H2_22 0.872(10) . ?
O_23 H1_23 0.866(10) . ?
O_23 H2_23 0.869(10) . ?

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
N1_4 Ru_1 N1'_4 77.77(10) . . ?
N1_4 Ru_1 P_3 88.41(7) . . ?
N1'_4 Ru_1 P_3 90.84(7) . . ?
N1_4 Ru_1 S1_2 174.65(7) . . ?
N1'_4 Ru_1 S1_2 97.03(8) . . ?
P_3 Ru_1 S1_2 92.95(3) . . ?
N1_4 Ru_1 S2_2 97.77(8) . . ?
N1'_4 Ru_1 S2_2 174.76(7) . . ?
P_3 Ru_1 S2_2 91.80(3) . . ?
S1_2 Ru_1 S2_2 87.36(4) . . ?
N1_4 Ru_1 S3_2 90.94(7) . . ?
N1'_4 Ru_1 S3_2 89.22(7) . . ?
P_3 Ru_1 S3_2 179.32(3) . . ?
S1_2 Ru_1 S3_2 87.71(3) . . ?
S2_2 Ru_1 S3_2 88.09(3) . . ?
C3_2 S2_2 C2_2 101.66(14) . . ?
C3_2 S2_2 Ru_1 103.06(10) . . ?
C2_2 S2_2 Ru_1 106.48(10) . . ?
C1_2 S1_2 C6_2 99.15(14) . . ?
C1_2 S1_2 Ru_1 104.31(10) . . ?
C6_2 S1_2 Ru_1 106.25(10) . . ?
C5_2 S3_2 C4_2 101.39(15) . . ?
C5_2 S3_2 Ru_1 101.70(10) . . ?
C4_2 S3_2 Ru_1 104.84(11) . . ?
C2_2 C1_2 S1_2 112.9(2) . . ?
C2_2 C1_2 H1A_2 109.0 . . ?
S1_2 C1_2 H1A_2 109.0 . . ?
C2_2 C1_2 H1B_2 109.0 . . ?
S1_2 C1_2 H1B_2 109.0 . . ?
H1A_2 C1_2 H1B_2 107.8 . . ?
C1_2 C2_2 S2_2 112.17(19) . . ?
C1_2 C2_2 H2A_2 109.2 . . ?
S2_2 C2_2 H2A_2 109.2 . . ?
C1_2 C2_2 H2B_2 109.2 . . ?
S2_2 C2_2 H2B_2 109.2 . . ?
H2A_2 C2_2 H2B_2 107.9 . . ?
C4_2 C3_2 S2_2 114.6(2) . . ?
C4_2 C3_2 H3A_2 108.6 . . ?
S2_2 C3_2 H3A_2 108.6 . . ?
C4_2 C3_2 H3B_2 108.6 . . ?
S2_2 C3_2 H3B_2 108.6 . . ?
H3A_2 C3_2 H3B_2 107.6 . . ?
C3_2 C4_2 S3_2 112.9(2) . . ?
C3_2 C4_2 H4A_2 109.0 . . ?
S3_2 C4_2 H4A_2 109.0 . . ?
C3_2 C4_2 H4B_2 109.0 . . ?
S3_2 C4_2 H4B_2 109.0 . . ?
H4A_2 C4_2 H4B_2 107.8 . . ?
C6_2 C5_2 S3_2 113.7(2) . . ?
C6_2 C5_2 H5A_2 108.8 . . ?
S3_2 C5_2 H5A_2 108.8 . . ?
C6_2 C5_2 H5B_2 108.8 . . ?
S3_2 C5_2 H5B_2 108.8 . . ?
H5A_2 C5_2 H5B_2 107.7 . . ?
C5_2 C6_2 S1_2 111.86(19) . . ?
C5_2 C6_2 H6A_2 109.2 . . ?
S1_2 C6_2 H6A_2 109.2 . . ?
C5_2 C6_2 H6B_2 109.2 . . ?
S1_2 C6_2 H6B_2 109.2 . . ?
H6A_2 C6_2 H6B_2 107.9 . . ?
C5_3 P_3 C4_3 98.47(17) . . ?
C5_3 P_3 C6_3 98.96(16) . . ?
C4_3 P_3 C6_3 98.13(16) . . ?
C5_3 P_3 Ru_1 120.32(11) . . ?
C4_3 P_3 Ru_1 119.40(12) . . ?
C6_3 P_3 Ru_1 117.15(11) . . ?
C3_3 N1_3 C1_3 108.5(3) . . ?
C3_3 N1_3 C6_3 110.8(3) . . ?
C1_3 N1_3 C6_3 111.7(3) . . ?
C4_3 N2_3 C2_3 110.3(3) . . ?
C4_3 N2_3 C1_3 111.8(3) . . ?
C2_3 N2_3 C1_3 108.4(3) . . ?
C2_3 N3_3 C3_3 107.7(3) . . ?
C2_3 N3_3 C5_3 111.9(3) . . ?
C3_3 N3_3 C5_3 110.6(3) . . ?
N1_3 C1_3 N2_3 114.0(3) . . ?
N1_3 C1_3 H1A_3 108.8 . . ?
N2_3 C1_3 H1A_3 108.8 . . ?
N1_3 C1_3 H1B_3 108.8 . . ?
N2_3 C1_3 H1B_3 108.8 . . ?
H1A_3 C1_3 H1B_3 107.6 . . ?
N3_3 C2_3 N2_3 115.0(3) . . ?
N3_3 C2_3 H2A_3 108.5 . . ?
N2_3 C2_3 H2A_3 108.5 . . ?
N3_3 C2_3 H2B_3 108.5 . . ?
N2_3 C2_3 H2B_3 108.5 . . ?
H2A_3 C2_3 H2B_3 107.5 . . ?
N1_3 C3_3 N3_3 115.1(3) . . ?
N1_3 C3_3 H3A_3 108.5 . . ?
N3_3 C3_3 H3A_3 108.5 . . ?
N1_3 C3_3 H3B_3 108.5 . . ?
N3_3 C3_3 H3B_3 108.5 . . ?
H3A_3 C3_3 H3B_3 107.5 . . ?
N2_3 C4_3 P_3 112.1(2) . . ?
N2_3 C4_3 H4A_3 109.2 . . ?
P_3 C4_3 H4A_3 109.2 . . ?
N2_3 C4_3 H4B_3 109.2 . . ?
P_3 C4_3 H4B_3 109.2 . . ?
H4A_3 C4_3 H4B_3 107.9 . . ?
N3_3 C5_3 P_3 111.3(2) . . ?
N3_3 C5_3 H5A_3 109.4 . . ?
P_3 C5_3 H5A_3 109.4 . . ?
N3_3 C5_3 H5B_3 109.4 . . ?
P_3 C5_3 H5B_3 109.4 . . ?
H5A_3 C5_3 H5B_3 108.0 . . ?
N1_3 C6_3 P_3 111.4(2) . . ?
N1_3 C6_3 H6A_3 109.3 . . ?
P_3 C6_3 H6A_3 109.3 . . ?
N1_3 C6_3 H6B_3 109.3 . . ?
P_3 C6_3 H6B_3 109.3 . . ?
H6A_3 C6_3 H6B_3 108.0 . . ?
C2_4 N1_4 C6_4 116.8(2) . . ?
C2_4 N1_4 Ru_1 115.5(2) . . ?
C6_4 N1_4 Ru_1 127.6(2) . . ?
N1_4 C6_4 C5_4 121.0(3) . . ?
N1_4 C6_4 H6_4 119.5 . . ?
C5_4 C6_4 H6_4 119.5 . . ?
C6_4 C5_4 C4_4 118.3(3) . . ?
C6_4 C5_4 H5_4 120.8 . . ?
C4_4 C5_4 H5_4 120.8 . . ?
N3_4 C4_4 C5_4 120.8(3) . . ?
N3_4 C4_4 C7_4 117.6(3) . . ?
C5_4 C4_4 C7_4 121.5(4) . . ?
C2_4 N3_4 C4_4 117.8(3) . . ?
N3_4 C2_4 N1_4 125.3(3) . . ?
N3_4 C2_4 C2'_4 118.9(3) . . ?
N1_4 C2_4 C2'_4 115.8(2) . . ?
C4_4 C7_4 H7A_4 109.5 . . ?
C4_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
C4_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
N1'_4 C2'_4 C3'_4 122.8(3) . . ?
N1'_4 C2'_4 C2_4 115.3(2) . . ?
C3'_4 C2'_4 C2_4 121.9(3) . . ?
C4'_4 C3'_4 C2'_4 118.8(3) . . ?
C4'_4 C3'_4 H3'_4 120.6 . . ?
C2'_4 C3'_4 H3'_4 120.6 . . ?
C5'_4 C4'_4 C3'_4 118.9(3) . . ?
C5'_4 C4'_4 H4'_4 120.6 . . ?
C3'_4 C4'_4 H4'_4 120.6 . . ?
C4'_4 C5'_4 C6'_4 119.2(3) . . ?
C4'_4 C5'_4 H5'_4 120.4 . . ?
C6'_4 C5'_4 H5'_4 120.4 . . ?
N1'_4 C6'_4 C5'_4 122.5(3) . . ?
N1'_4 C6'_4 H6'_4 118.8 . . ?
C5'_4 C6'_4 H6'_4 118.8 . . ?
C6'_4 N1'_4 C2'_4 117.9(2) . . ?
C6'_4 N1'_4 Ru_1 126.61(19) . . ?
C2'_4 N1'_4 Ru_1 115.48(19) . . ?
H1_21 O_21 H2_21 114(3) . . ?
H1_22 O_22 H2_22 109(3) . . ?
H1_23 O_23 H2_23 108(2) . . ?

_refine_diff_density_max         1.910
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.128

_shelxl_version_number           2013-4
_database_code_depnum_ccdc_archive 'CCDC 992316'
#######################################################################
#
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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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data_Ru_S3_bpy_PTA

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H32 N5 P Ru S3, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C24 H35 F12 N6 P3 Ru S3'
_chemical_formula_weight         925.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1001 0.0923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1218 0.1208 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2885 0.8177 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -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                   37.772
_cell_length_b                   11.250
_cell_length_c                   16.318
_cell_angle_alpha                90
_cell_angle_beta                 108.02
_cell_angle_gamma                90
_cell_volume                     6593.8
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3215
_cell_measurement_theta_min      1.12
_cell_measurement_theta_max      29.98

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_F_000             3728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.861
_shelx_estimated_absorpt_T_min   0.882
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_T_max  1.051
_exptl_absorpt_process_details   
;
        Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
        Cubic fit to sin(theta)/lambda - 24 parameters
;


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700

_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Elettra Synchrotron - XRD1 BL'
_diffrn_measurement_device_type  
;
Huber 4-circles Kappa Goniometer, Pilatus 2M detector
;
_diffrn_measurement_method       'Rotating crystal'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64617
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0398

_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23


_diffrn_reflns_theta_min         1.868
_diffrn_reflns_theta_max         29.978
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             9523
_reflns_number_gt                9511
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013), Coot'
_computing_molecular_graphics    'Ortep3 for Windows'
_computing_publication_material  ?

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq. Anisotropic thermal motion modeling as then been 
applied to atoms with full occupancy.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0443P)²+7.8685P] where P=(Fo²+2Fc²)/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_number_reflns         9523
_refine_ls_number_parameters     443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0824
_refine_ls_wR_factor_gt          0.0824
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_restrained_S_all      1.205
_refine_ls_shift/su_max          0.005
_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 0.38751(2) 0.25482(2) 0.10871(2) 0.00687(4) Uani 1 1 d . . . . .
P P 0.34689(2) 0.22347(3) 0.18774(2) 0.00827(6) Uani 1 1 d . . . . .
N1 N 0.33048(3) 0.10246(10) 0.31884(8) 0.0126(2) Uani 1 1 d . . . . .
N2 N 0.31584(4) 0.31701(11) 0.30660(8) 0.0134(2) Uani 1 1 d . . . . .
N3 N 0.27697(3) 0.17573(11) 0.20005(8) 0.0130(2) Uani 1 1 d . . . . .
C1 C 0.35781(4) 0.10597(11) 0.27107(8) 0.0115(2) Uani 1 1 d . . . . .
H1A H 0.3582 0.0279 0.2433 0.014 Uiso 1 1 calc R U . . .
H1B H 0.3829 0.1203 0.3120 0.014 Uiso 1 1 calc R U . . .
C2 C 0.34104(4) 0.34787(12) 0.25641(9) 0.0130(2) Uani 1 1 d . . . . .
H2A H 0.3657 0.3702 0.2965 0.016 Uiso 1 1 calc R U . . .
H2B H 0.3309 0.4176 0.2196 0.016 Uiso 1 1 calc R U . . .
C3 C 0.29728(4) 0.18656(12) 0.13642(8) 0.0126(2) Uani 1 1 d . . . . .
H3A H 0.2855 0.2493 0.0942 0.015 Uiso 1 1 calc R U . . .
H3B H 0.2954 0.1106 0.1047 0.015 Uiso 1 1 calc R U . . .
C4 C 0.33026(4) 0.21522(13) 0.36420(9) 0.0143(2) Uani 1 1 d . . . . .
H4A H 0.3560 0.2334 0.4004 0.017 Uiso 1 1 calc R U . . .
H4B H 0.3149 0.2053 0.4031 0.017 Uiso 1 1 calc R U . . .
C5 C 0.27840(4) 0.28675(13) 0.24875(9) 0.0147(2) Uani 1 1 d . . . . .
H5A H 0.2612 0.2798 0.2835 0.018 Uiso 1 1 calc R U . . .
H5B H 0.2694 0.3528 0.2074 0.018 Uiso 1 1 calc R U . . .
C6 C 0.29257(4) 0.07941(12) 0.26147(9) 0.0142(2) Uani 1 1 d . . . . .
H6A H 0.2928 0.0055 0.2288 0.017 Uiso 1 1 calc R U . . .
H6B H 0.2760 0.0660 0.2972 0.017 Uiso 1 1 calc R U . . .
N4 N 0.41658(3) 0.38074(10) 0.19939(7) 0.00901(19) Uani 1 1 d . . . . .
N5 N 0.42687(3) 0.14862(10) 0.19731(7) 0.00936(19) Uani 1 1 d . . . . .
C7 C 0.41036(4) 0.49870(11) 0.19501(8) 0.0118(2) Uani 1 1 d . . . . .
H7 H 0.3887 0.5282 0.1531 0.014 Uiso 1 1 calc R U . . .
C8 C 0.43437(4) 0.57869(12) 0.24921(9) 0.0149(2) Uani 1 1 d . . . . .
H8 H 0.4294 0.6616 0.2437 0.018 Uiso 1 1 calc R U . . .
C9 C 0.46569(4) 0.53634(13) 0.31149(9) 0.0158(3) Uani 1 1 d . . . . .
H9 H 0.4828 0.5897 0.3487 0.019 Uiso 1 1 calc R U . . .
C10 C 0.47166(4) 0.41442(13) 0.31861(9) 0.0138(2) Uani 1 1 d . . . . .
H10 H 0.4926 0.3832 0.3620 0.017 Uiso 1 1 calc R U . . .
C11 C 0.44686(4) 0.33835(11) 0.26186(8) 0.0095(2) Uani 1 1 d . . . . .
C12 C 0.45098(4) 0.20811(11) 0.26399(8) 0.0098(2) Uani 1 1 d . . . . .
C13 C 0.47663(4) 0.14860(13) 0.33133(8) 0.0140(2) Uani 1 1 d . . . . .
H13 H 0.4930 0.1920 0.3777 0.017 Uiso 1 1 calc R U . . .
C14 C 0.47812(4) 0.02518(13) 0.33022(9) 0.0156(3) Uani 1 1 d . . . . .
H14 H 0.4952 -0.0171 0.3760 0.019 Uiso 1 1 calc R U . . .
C15 C 0.45407(4) -0.03513(12) 0.26085(9) 0.0149(2) Uani 1 1 d . . . . .
H15 H 0.4549 -0.1194 0.2578 0.018 Uiso 1 1 calc R U . . .
C16 C 0.42876(4) 0.02890(11) 0.19605(9) 0.0125(2) Uani 1 1 d . . . . .
H16 H 0.4122 -0.0130 0.1492 0.015 Uiso 1 1 calc R U . . .
S1 S 0.42982(2) 0.29850(3) 0.03211(2) 0.01037(6) Uani 1 1 d . . . . .
S2 S 0.34594(2) 0.38128(3) 0.01455(2) 0.00984(6) Uani 1 1 d . . . . .
S3 S 0.36404(2) 0.10388(3) 0.01065(2) 0.01117(7) Uani 1 1 d . . . . .
C17 C 0.40463(4) 0.39798(13) -0.05635(9) 0.0141(2) Uani 1 1 d . . . . .
H17A H 0.4226 0.4531 -0.0696 0.017 Uiso 1 1 calc R U . . .
H17B H 0.3929 0.3501 -0.1086 0.017 Uiso 1 1 calc R U . . .
C18 C 0.37488(4) 0.46949(12) -0.03359(8) 0.0133(2) Uani 1 1 d . . . . .
H18A H 0.3587 0.5079 -0.0865 0.016 Uiso 1 1 calc R U . . .
H18B H 0.3871 0.5333 0.0071 0.016 Uiso 1 1 calc R U . . .
C19 C 0.32072(4) 0.29147(13) -0.08042(9) 0.0143(2) Uani 1 1 d . . . . .
H19A H 0.2948 0.3211 -0.1035 0.017 Uiso 1 1 calc R U . . .
H19B H 0.3328 0.3015 -0.1258 0.017 Uiso 1 1 calc R U . . .
C20 C 0.31995(4) 0.16039(13) -0.05924(8) 0.0136(2) Uani 1 1 d . . . . .
H20A H 0.3128 0.1145 -0.1137 0.016 Uiso 1 1 calc R U . . .
H20B H 0.3005 0.1471 -0.0310 0.016 Uiso 1 1 calc R U . . .
C21 C 0.39173(4) 0.10631(13) -0.06472(9) 0.0146(2) Uani 1 1 d . . . . .
H21A H 0.3944 0.0241 -0.0837 0.018 Uiso 1 1 calc R U . . .
H21B H 0.3783 0.1532 -0.1163 0.018 Uiso 1 1 calc R U . . .
C22 C 0.43015(4) 0.15954(13) -0.02452(9) 0.0145(2) Uani 1 1 d . . . . .
H22A H 0.4417 0.1735 -0.0704 0.017 Uiso 1 1 calc R U . . .
H22B H 0.4458 0.1014 0.0164 0.017 Uiso 1 1 calc R U . . .
P1 P 0.45159(2) 0.25328(3) 0.53580(3) 0.01267(8) Uani 1 1 d . . . . .
F1 F 0.48964(3) 0.27670(11) 0.51388(7) 0.0265(2) Uani 1 1 d . . . . .
F2 F 0.41407(4) 0.23265(15) 0.55800(9) 0.0435(3) Uani 1 1 d . . . . .
F3 F 0.47560(3) 0.22507(10) 0.63370(6) 0.0251(2) Uani 1 1 d . . . . .
F4 F 0.45321(4) 0.11636(10) 0.51082(8) 0.0387(3) Uani 1 1 d . . . . .
F5 F 0.42825(3) 0.28219(10) 0.43766(6) 0.0235(2) Uani 1 1 d . . . . .
F6 F 0.45090(3) 0.39136(9) 0.56027(7) 0.0267(2) Uani 1 1 d . . . . .
P2 P 0.33479(2) 0.75606(3) 0.17474(3) 0.01347(8) Uani 1 1 d . . . . .
F7 F 0.34727(3) 0.64288(8) 0.23742(7) 0.0230(2) Uani 1 1 d . . . . .
F8 F 0.32376(3) 0.82483(8) 0.24998(6) 0.02164(19) Uani 1 1 d . . . . .
F9 F 0.29350(3) 0.70516(10) 0.13977(8) 0.0280(2) Uani 1 1 d . . . . .
F10 F 0.34601(3) 0.68708(10) 0.10091(6) 0.0260(2) Uani 1 1 d . . . . .
F11 F 0.32260(3) 0.87041(9) 0.11419(7) 0.0266(2) Uani 1 1 d . . . . .
F12 F 0.37621(3) 0.80818(10) 0.21185(8) 0.0283(2) Uani 1 1 d . . . . .
N6 N 0.25753(5) 0.45641(15) 0.06095(11) 0.0306(3) Uani 1 1 d . . . . .
C30 C 0.26359(4) 0.51809(14) 0.01177(10) 0.0189(3) Uani 1 1 d . . . . .
C31 C 0.27148(5) 0.59517(16) -0.05165(10) 0.0233(3) Uani 1 1 d . . . . .
H31A H 0.2733 0.5474 -0.1005 0.035 Uiso 1 1 calc R U . . .
H31B H 0.2951 0.6366 -0.0254 0.035 Uiso 1 1 calc R U . . .
H31C H 0.2514 0.6536 -0.0719 0.035 Uiso 1 1 calc R U . . .


_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 N4 2.0968(11) . ?
Ru N5 2.0971(11) . ?
Ru S3 2.3134(3) . ?
Ru S2 2.3147(3) . ?
Ru P 2.3165(4) . ?
Ru S1 2.3652(3) . ?
P C3 1.8476(14) . ?
P C2 1.8483(13) . ?
P C1 1.8491(13) . ?
N1 C4 1.4700(18) . ?
N1 C6 1.4713(19) . ?
N1 C1 1.4741(17) . ?
N2 C4 1.4746(18) . ?
N2 C2 1.4765(18) . ?
N2 C5 1.4767(19) . ?
N3 C6 1.4698(18) . ?
N3 C5 1.4723(18) . ?
N3 C3 1.4749(17) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N4 C7 1.3457(16) . ?
N4 C11 1.3612(16) . ?
N5 C16 1.3492(16) . ?
N5 C12 1.3594(16) . ?
C7 C8 1.3851(18) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.3891(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.3895(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.4728(17) . ?
C12 C13 1.3912(18) . ?
C13 C14 1.3900(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.3876(19) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
S1 C22 1.8180(14) . ?
S1 C17 1.8415(14) . ?
S2 C18 1.8244(14) . ?
S2 C19 1.8483(14) . ?
S3 C20 1.8176(15) . ?
S3 C21 1.8449(14) . ?
C17 C18 1.519(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.5170(19) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.518(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
P1 F2 1.5848(13) . ?
P1 F4 1.5994(12) . ?
P1 F5 1.6043(10) . ?
P1 F3 1.6059(11) . ?
P1 F6 1.6062(10) . ?
P1 F1 1.6064(11) . ?
P2 F9 1.5922(11) . ?
P2 F10 1.5968(10) . ?
P2 F11 1.6004(10) . ?
P2 F12 1.6039(11) . ?
P2 F7 1.6098(10) . ?
P2 F8 1.6112(10) . ?
N6 C30 1.136(2) . ?
C30 C31 1.450(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

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
N4 Ru N5 78.09(4) . . ?
N4 Ru S3 171.47(3) . . ?
N5 Ru S3 95.56(3) . . ?
N4 Ru S2 98.79(3) . . ?
N5 Ru S2 176.80(3) . . ?
S3 Ru S2 87.475(12) . . ?
N4 Ru P 90.14(3) . . ?
N5 Ru P 88.84(3) . . ?
S3 Ru P 95.466(12) . . ?
S2 Ru P 91.891(12) . . ?
N4 Ru S1 86.60(3) . . ?
N5 Ru S1 91.83(3) . . ?
S3 Ru S1 87.933(12) . . ?
S2 Ru S1 87.248(12) . . ?
P Ru S1 176.456(12) . . ?
C3 P C2 98.64(6) . . ?
C3 P C1 97.87(6) . . ?
C2 P C1 97.87(6) . . ?
C3 P Ru 122.37(4) . . ?
C2 P Ru 116.50(5) . . ?
C1 P Ru 118.86(5) . . ?
C4 N1 C6 108.45(11) . . ?
C4 N1 C1 110.93(11) . . ?
C6 N1 C1 111.80(11) . . ?
C4 N2 C2 111.20(11) . . ?
C4 N2 C5 108.68(11) . . ?
C2 N2 C5 110.72(11) . . ?
C6 N3 C5 108.51(11) . . ?
C6 N3 C3 110.78(11) . . ?
C5 N3 C3 111.69(11) . . ?
N1 C1 P 111.99(9) . . ?
N1 C1 H1A 109.2 . . ?
P C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
P C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
N2 C2 P 112.13(9) . . ?
N2 C2 H2A 109.2 . . ?
P C2 H2A 109.2 . . ?
N2 C2 H2B 109.2 . . ?
P C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N3 C3 P 112.03(9) . . ?
N3 C3 H3A 109.2 . . ?
P C3 H3A 109.2 . . ?
N3 C3 H3B 109.2 . . ?
P C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N1 C4 N2 114.06(11) . . ?
N1 C4 H4A 108.7 . . ?
N2 C4 H4A 108.7 . . ?
N1 C4 H4B 108.7 . . ?
N2 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
N3 C5 N2 114.12(11) . . ?
N3 C5 H5A 108.7 . . ?
N2 C5 H5A 108.7 . . ?
N3 C5 H5B 108.7 . . ?
N2 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
N3 C6 N1 114.19(11) . . ?
N3 C6 H6A 108.7 . . ?
N1 C6 H6A 108.7 . . ?
N3 C6 H6B 108.7 . . ?
N1 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C7 N4 C11 118.54(11) . . ?
C7 N4 Ru 125.73(9) . . ?
C11 N4 Ru 115.28(8) . . ?
C16 N5 C12 118.57(11) . . ?
C16 N5 Ru 126.00(9) . . ?
C12 N5 Ru 115.33(9) . . ?
N4 C7 C8 122.52(13) . . ?
N4 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C9 C8 C7 119.16(13) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 118.77(13) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C9 C10 C11 119.59(13) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
N4 C11 C10 121.35(12) . . ?
N4 C11 C12 115.11(11) . . ?
C10 C11 C12 123.53(12) . . ?
N5 C12 C13 121.71(12) . . ?
N5 C12 C11 115.54(11) . . ?
C13 C12 C11 122.69(12) . . ?
C14 C13 C12 119.43(13) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C13 118.66(13) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C16 C15 C14 119.34(13) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
N5 C16 C15 122.26(12) . . ?
N5 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C22 S1 C17 101.96(7) . . ?
C22 S1 Ru 101.65(5) . . ?
C17 S1 Ru 105.72(5) . . ?
C18 S2 C19 99.11(6) . . ?
C18 S2 Ru 104.26(5) . . ?
C19 S2 Ru 106.77(5) . . ?
C20 S3 C21 100.08(7) . . ?
C20 S3 Ru 104.94(5) . . ?
C21 S3 Ru 105.98(5) . . ?
C18 C17 S1 111.85(9) . . ?
C18 C17 H17A 109.2 . . ?
S1 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
S1 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 S2 113.86(9) . . ?
C17 C18 H18A 108.8 . . ?
S2 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
S2 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 S2 112.43(9) . . ?
C20 C19 H19A 109.1 . . ?
S2 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
S2 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 S3 113.87(9) . . ?
C19 C20 H20A 108.8 . . ?
S3 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
S3 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C22 C21 S3 112.39(9) . . ?
C22 C21 H21A 109.1 . . ?
S3 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
S3 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 S1 113.76(10) . . ?
C21 C22 H22A 108.8 . . ?
S1 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
S1 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
F2 P1 F4 91.41(9) . . ?
F2 P1 F5 90.21(7) . . ?
F4 P1 F5 89.62(6) . . ?
F2 P1 F3 90.77(7) . . ?
F4 P1 F3 90.51(6) . . ?
F5 P1 F3 179.01(7) . . ?
F2 P1 F6 90.01(8) . . ?
F4 P1 F6 178.58(8) . . ?
F5 P1 F6 90.34(6) . . ?
F3 P1 F6 89.51(6) . . ?
F2 P1 F1 178.94(8) . . ?
F4 P1 F1 89.66(7) . . ?
F5 P1 F1 89.87(6) . . ?
F3 P1 F1 89.15(6) . . ?
F6 P1 F1 88.92(6) . . ?
F9 P2 F10 90.81(6) . . ?
F9 P2 F11 90.29(6) . . ?
F10 P2 F11 91.02(6) . . ?
F9 P2 F12 178.76(7) . . ?
F10 P2 F12 90.39(6) . . ?
F11 P2 F12 90.00(6) . . ?
F9 P2 F7 90.29(6) . . ?
F10 P2 F7 90.06(6) . . ?
F11 P2 F7 178.77(6) . . ?
F12 P2 F7 89.40(6) . . ?
F9 P2 F8 89.44(6) . . ?
F10 P2 F8 179.40(7) . . ?
F11 P2 F8 89.53(5) . . ?
F12 P2 F8 89.36(6) . . ?
F7 P2 F8 89.40(5) . . ?
N6 C30 C31 179.1(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

_refine_diff_density_max         0.809
_refine_diff_density_min         -1.931
_refine_diff_density_rms         0.140

_shelxl_version_number           2013-4
_database_code_depnum_ccdc_archive 'CCDC 992319'
