# Electronic Supplementary Material (ESI) for Chemical Science.
# 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
#  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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data_complex-1a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H35 Cl4 N5 O6 Ru2 S6'
_chemical_formula_weight         1037.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Pn

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

_cell_length_a                   11.7724(2)
_cell_length_b                   13.4968(3)
_cell_length_c                   12.2285(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.968(2)
_cell_angle_gamma                90.00
_cell_volume                     1814.32(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    8108
_cell_measurement_theta_min      3.8680
_cell_measurement_theta_max      71.4905

_exptl_crystal_description       Block
_exptl_crystal_colour            Purple
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040
_exptl_absorpt_coefficient_mu    13.089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.29527
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.35.21'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1270
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11507
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.87
_diffrn_reflns_theta_max         67.49
_reflns_number_total             4796
_reflns_number_gt                4747
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0484P)²+0.5843P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_number_reflns         4796
_refine_ls_number_parameters     455
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_ref         0.0637
_refine_ls_wR_factor_gt          0.0634
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8191(5) 0.8082(3) 0.8880(4) 0.0187(9) Uani 1 1 d . . .
C2 C 0.9070(4) 0.8312(4) 0.9943(4) 0.0249(10) Uani 1 1 d . . .
H2 H 0.9678 0.7862 1.0335 0.030 Uiso 1 1 calc R . .
C3 C 0.9014(5) 0.9245(4) 1.0408(4) 0.0333(12) Uani 1 1 d . . .
H3 H 0.9584 0.9413 1.1135 0.040 Uiso 1 1 calc R . .
C4 C 0.8135(5) 0.9928(4) 0.9818(5) 0.0342(12) Uani 1 1 d . . .
H4 H 0.8132 1.0548 1.0148 0.041 Uiso 1 1 calc R . .
C5 C 0.7255(5) 0.9701(3) 0.8737(4) 0.0250(10) Uani 1 1 d . . .
H5 H 0.6667 1.0162 0.8335 0.030 Uiso 1 1 calc R . .
C6 C 0.7281(4) 0.8761(3) 0.8274(4) 0.0194(9) Uani 1 1 d . . .
C7 C 0.3924(5) 0.6979(3) 0.6982(5) 0.0255(11) Uani 1 1 d . . .
H7A H 0.3317 0.6727 0.7278 0.031 Uiso 1 1 calc R . .
H7B H 0.3857 0.7695 0.6953 0.031 Uiso 1 1 calc R . .
C8 C 0.3644(4) 0.6596(3) 0.5763(4) 0.0244(10) Uani 1 1 d . . .
H8A H 0.2879 0.6877 0.5252 0.029 Uiso 1 1 calc R . .
H8B H 0.3550 0.5882 0.5761 0.029 Uiso 1 1 calc R . .
C9 C 0.5114(4) 0.5731(3) 0.4583(4) 0.0271(10) Uani 1 1 d . . .
H9A H 0.4362 0.5521 0.3979 0.032 Uiso 1 1 calc R . .
H9B H 0.5706 0.5842 0.4211 0.032 Uiso 1 1 calc R . .
C10 C 0.5562(4) 0.4908(3) 0.5451(4) 0.0286(10) Uani 1 1 d . . .
H10A H 0.5780 0.4345 0.5074 0.034 Uiso 1 1 calc R . .
H10B H 0.4915 0.4703 0.5717 0.034 Uiso 1 1 calc R . .
C11 C 0.6513(5) 0.4837(3) 0.7948(4) 0.0258(10) Uani 1 1 d . . .
H11A H 0.6411 0.4124 0.7882 0.031 Uiso 1 1 calc R . .
H11B H 0.7193 0.4974 0.8665 0.031 Uiso 1 1 calc R . .
C12 C 0.5368(4) 0.5292(3) 0.8045(4) 0.0254(10) Uani 1 1 d . . .
H12A H 0.5289 0.5083 0.8773 0.030 Uiso 1 1 calc R . .
H12B H 0.4661 0.5056 0.7404 0.030 Uiso 1 1 calc R . .
C13 C 0.6960(5) 0.2958(3) 0.3866(5) 0.0214(10) Uani 1 1 d . . .
C14 C 0.6044(5) 0.3104(4) 0.2779(4) 0.0288(11) Uani 1 1 d . . .
H14 H 0.5496 0.2605 0.2412 0.035 Uiso 1 1 calc R . .
C15 C 0.5986(5) 0.4036(4) 0.2267(5) 0.0341(11) Uani 1 1 d . . .
H15 H 0.5382 0.4160 0.1545 0.041 Uiso 1 1 calc R . .
C16 C 0.6812(5) 0.4786(4) 0.2811(5) 0.0355(13) Uani 1 1 d . . .
H16 H 0.6754 0.5397 0.2443 0.043 Uiso 1 1 calc R . .
C17 C 0.7719(5) 0.4630(3) 0.3895(4) 0.0256(10) Uani 1 1 d . . .
H17 H 0.8264 0.5130 0.4265 0.031 Uiso 1 1 calc R . .
C18 C 0.7787(4) 0.3703(3) 0.4409(4) 0.0204(9) Uani 1 1 d . . .
C19 C 1.1332(5) 0.1996(3) 0.6032(5) 0.0247(11) Uani 1 1 d . . .
H19A H 1.1974 0.1678 0.5836 0.030 Uiso 1 1 calc R . .
H19B H 1.1392 0.2703 0.5921 0.030 Uiso 1 1 calc R . .
C20 C 1.1563(5) 0.1806(4) 0.7328(5) 0.0298(11) Uani 1 1 d . . .
H20A H 1.2270 0.2182 0.7802 0.036 Uiso 1 1 calc R . .
H20B H 1.1743 0.1109 0.7496 0.036 Uiso 1 1 calc R . .
C21 C 1.0078(5) 0.1043(4) 0.8498(4) 0.0298(11) Uani 1 1 d . . .
H21A H 1.0827 0.0914 0.9150 0.036 Uiso 1 1 calc R . .
H21B H 0.9445 0.1167 0.8817 0.036 Uiso 1 1 calc R . .
C22 C 0.9742(5) 0.0129(4) 0.7727(5) 0.0303(11) Uani 1 1 d . . .
H22A H 0.9571 -0.0414 0.8165 0.036 Uiso 1 1 calc R . .
H22B H 1.0425 -0.0062 0.7507 0.036 Uiso 1 1 calc R . .
C23 C 0.8877(5) -0.0234(3) 0.5297(4) 0.0280(10) Uani 1 1 d . . .
H23A H 0.9020 -0.0932 0.5484 0.034 Uiso 1 1 calc R . .
H23B H 0.8220 -0.0184 0.4544 0.034 Uiso 1 1 calc R . .
C24 C 1.0020(5) 0.0214(3) 0.5194(4) 0.0277(10) Uani 1 1 d . . .
H24A H 1.0163 -0.0075 0.4529 0.033 Uiso 1 1 calc R . .
H24B H 1.0714 0.0061 0.5893 0.033 Uiso 1 1 calc R . .
C25 C 0.4681(6) 0.2107(5) 0.7889(6) 0.0515(16) Uani 1 1 d . . .
H25A H 0.4267 0.1497 0.7902 0.077 Uiso 1 1 calc R . .
H25B H 0.5349 0.1981 0.7634 0.077 Uiso 1 1 calc R . .
H25C H 0.4126 0.2563 0.7359 0.077 Uiso 1 1 calc R . .
Cl1 Cl 0.77411(10) 0.73066(9) 0.56281(10) 0.0239(2) Uani 1 1 d . . .
Cl2 Cl 0.73344(10) 0.24412(8) 0.71055(11) 0.0245(2) Uani 1 1 d . . .
Cl3A Cl 0.735(4) 0.564(3) 0.047(3) 0.040(6) Uani 0.10(2) 1 d P . .
Cl4A Cl 0.7951(5) 0.0496(5) 0.24819(18) 0.0319(12) Uani 0.75(2) 1 d P . .
Cl3B Cl 0.7839(5) 0.5957(3) 0.0746(3) 0.0298(11) Uani 0.90(2) 1 d P . .
Cl4B Cl 0.746(3) 0.088(2) 0.225(2) 0.057(7) Uani 0.25(2) 1 d P . .
N1 N 0.8096(4) 0.7140(3) 0.8281(4) 0.0164(9) Uani 1 1 d . . .
N2 N 0.6443(3) 0.8418(3) 0.7182(3) 0.0197(8) Uani 1 1 d . . .
N3 N 0.7123(4) 0.2055(3) 0.4534(4) 0.0213(10) Uani 1 1 d . . .
N4 N 0.8691(3) 0.3425(3) 0.5524(3) 0.0190(8) Uani 1 1 d . . .
N5 N 0.5140(7) 0.2536(5) 0.9070(6) 0.0589(13) Uani 1 1 d . . .
O1 O 0.8956(3) 0.6569(2) 0.8682(3) 0.0262(7) Uani 1 1 d . . .
O2 O 0.5697(4) 0.9023(2) 0.6579(3) 0.0343(8) Uani 1 1 d . . .
O3 O 0.6327(3) 0.1424(3) 0.4165(3) 0.0304(8) Uani 1 1 d . . .
O4 O 0.9451(3) 0.4061(2) 0.6024(3) 0.0347(8) Uani 1 1 d . . .
O5 O 0.4773(8) 0.3339(4) 0.9254(6) 0.108(3) Uani 1 1 d . . .
O6 O 0.5932(7) 0.2022(4) 0.9869(6) 0.107(3) Uani 1 1 d . . .
Ru1 Ru 0.66278(3) 0.701886(19) 0.68936(2) 0.01395(9) Uani 1 1 d . . .
Ru2 Ru 0.85505(2) 0.20548(2) 0.59652(2) 0.01365(9) Uani 1 1 d . . .
S1 S 0.54212(10) 0.66434(7) 0.80022(10) 0.0190(2) Uani 1 1 d . . .
S2 S 0.48402(12) 0.69060(9) 0.51918(11) 0.0213(3) Uani 1 1 d . . .
S3 S 0.68847(10) 0.52842(7) 0.67155(10) 0.0213(2) Uani 1 1 d . . .
S4 S 0.98744(10) 0.15670(7) 0.50078(10) 0.0208(2) Uani 1 1 d . . .
S5 S 1.02751(11) 0.21451(8) 0.77314(11) 0.0215(3) Uani 1 1 d . . .
S6 S 0.84029(10) 0.03490(7) 0.63942(10) 0.0203(2) Uani 1 1 d . . .


_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
C1 C2 1.376(7) . ?
C1 C6 1.403(7) . ?
C1 N1 1.451(6) . ?
C2 C3 1.393(7) . ?
C3 C4 1.380(8) . ?
C4 C5 1.391(7) . ?
C5 C6 1.394(6) . ?
C6 N2 1.424(6) . ?
C7 C8 1.499(7) . ?
C7 S1 1.815(6) . ?
C8 S2 1.830(4) . ?
C9 C10 1.496(7) . ?
C9 S2 1.829(5) . ?
C10 S3 1.830(5) . ?
C11 C12 1.524(6) . ?
C11 S3 1.817(4) . ?
C12 S1 1.827(4) . ?
C13 C18 1.393(7) . ?
C13 C14 1.394(7) . ?
C13 N3 1.440(6) . ?
C14 C15 1.395(7) . ?
C15 C16 1.396(8) . ?
C16 C17 1.389(8) . ?
C17 C18 1.389(6) . ?
C18 N4 1.447(6) . ?
C19 C20 1.531(7) . ?
C19 S4 1.820(6) . ?
C20 S5 1.814(5) . ?
C21 C22 1.517(7) . ?
C21 S5 1.818(5) . ?
C22 S6 1.841(5) . ?
C23 C24 1.522(6) . ?
C23 S6 1.807(4) . ?
C24 S4 1.840(4) . ?
C25 N5 1.467(9) . ?
Cl1 Ru1 2.3905(11) . ?
Cl2 Ru2 2.3864(11) . ?
Cl3A Cl3B 0.70(6) . ?
Cl4A Cl4B 0.76(3) . ?
N1 O1 1.227(5) . ?
N1 Ru1 1.948(4) . ?
N2 O2 1.231(5) . ?
N2 Ru1 1.947(3) . ?
N3 O3 1.227(5) . ?
N3 Ru2 1.945(5) . ?
N4 O4 1.234(5) . ?
N4 Ru2 1.950(3) . ?
N5 O5 1.216(9) . ?
N5 O6 1.287(9) . ?
Ru1 S1 2.3431(11) . ?
Ru1 S2 2.3766(14) . ?
Ru1 S3 2.3806(10) . ?
Ru2 S4 2.3534(11) . ?
Ru2 S5 2.3797(13) . ?
Ru2 S6 2.3815(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
C2 C1 C6 121.7(4) . . ?
C2 C1 N1 124.8(4) . . ?
C6 C1 N1 113.5(4) . . ?
C1 C2 C3 117.4(5) . . ?
C4 C3 C2 121.7(5) . . ?
C3 C4 C5 120.9(5) . . ?
C4 C5 C6 118.0(5) . . ?
C5 C6 C1 120.2(4) . . ?
C5 C6 N2 124.6(4) . . ?
C1 C6 N2 115.2(4) . . ?
C8 C7 S1 114.3(4) . . ?
C7 C8 S2 112.0(3) . . ?
C10 C9 S2 115.0(3) . . ?
C9 C10 S3 111.8(3) . . ?
C12 C11 S3 114.4(3) . . ?
C11 C12 S1 111.1(3) . . ?
C18 C13 C14 121.5(4) . . ?
C18 C13 N3 114.3(4) . . ?
C14 C13 N3 124.2(5) . . ?
C13 C14 C15 116.9(5) . . ?
C14 C15 C16 121.7(5) . . ?
C17 C16 C15 120.7(5) . . ?
C16 C17 C18 117.9(5) . . ?
C17 C18 C13 121.2(4) . . ?
C17 C18 N4 124.3(4) . . ?
C13 C18 N4 114.5(4) . . ?
C20 C19 S4 115.7(3) . . ?
C19 C20 S5 112.5(4) . . ?
C22 C21 S5 113.4(3) . . ?
C21 C22 S6 111.7(3) . . ?
C24 C23 S6 113.9(3) . . ?
C23 C24 S4 111.0(3) . . ?
O1 N1 C1 116.5(4) . . ?
O1 N1 Ru1 130.1(3) . . ?
C1 N1 Ru1 113.4(3) . . ?
O2 N2 C6 116.9(4) . . ?
O2 N2 Ru1 129.5(3) . . ?
C6 N2 Ru1 113.6(3) . . ?
O3 N3 C13 116.7(5) . . ?
O3 N3 Ru2 129.1(3) . . ?
C13 N3 Ru2 114.1(3) . . ?
O4 N4 C18 116.4(4) . . ?
O4 N4 Ru2 129.9(3) . . ?
C18 N4 Ru2 113.6(3) . . ?
O5 N5 O6 123.3(8) . . ?
O5 N5 C25 120.2(7) . . ?
O6 N5 C25 116.5(7) . . ?
N2 Ru1 N1 83.27(15) . . ?
N2 Ru1 S1 88.56(11) . . ?
N1 Ru1 S1 92.70(13) . . ?
N2 Ru1 S2 95.69(12) . . ?
N1 Ru1 S2 178.80(11) . . ?
S1 Ru1 S2 87.86(4) . . ?
N2 Ru1 S3 175.06(12) . . ?
N1 Ru1 S3 93.45(11) . . ?
S1 Ru1 S3 87.90(3) . . ?
S2 Ru1 S3 87.62(4) . . ?
N2 Ru1 Cl1 94.72(11) . . ?
N1 Ru1 Cl1 91.65(13) . . ?
S1 Ru1 Cl1 174.83(4) . . ?
S2 Ru1 Cl1 87.84(4) . . ?
S3 Ru1 Cl1 89.05(4) . . ?
N3 Ru2 N4 83.22(15) . . ?
N3 Ru2 S4 93.73(14) . . ?
N4 Ru2 S4 89.47(11) . . ?
N3 Ru2 S5 176.91(11) . . ?
N4 Ru2 S5 94.21(12) . . ?
S4 Ru2 S5 87.94(4) . . ?
N3 Ru2 S6 95.22(11) . . ?
N4 Ru2 S6 176.30(12) . . ?
S4 Ru2 S6 87.28(4) . . ?
S5 Ru2 S6 87.44(4) . . ?
N3 Ru2 Cl2 91.15(14) . . ?
N4 Ru2 Cl2 94.74(11) . . ?
S4 Ru2 Cl2 173.90(4) . . ?
S5 Ru2 Cl2 87.36(4) . . ?
S6 Ru2 Cl2 88.64(4) . . ?
C7 S1 C12 103.5(2) . . ?
C7 S1 Ru1 100.91(18) . . ?
C12 S1 Ru1 105.47(15) . . ?
C9 S2 C8 103.2(2) . . ?
C9 S2 Ru1 100.50(16) . . ?
C8 S2 Ru1 103.99(16) . . ?
C11 S3 C10 102.9(2) . . ?
C11 S3 Ru1 100.06(14) . . ?
C10 S3 Ru1 104.62(16) . . ?
C19 S4 C24 102.0(2) . . ?
C19 S4 Ru2 101.43(17) . . ?
C24 S4 Ru2 105.37(15) . . ?
C20 S5 C21 102.0(2) . . ?
C20 S5 Ru2 105.37(18) . . ?
C21 S5 Ru2 101.61(17) . . ?
C23 S6 C22 101.1(2) . . ?
C23 S6 Ru2 101.02(15) . . ?
C22 S6 Ru2 104.13(16) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        67.49
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.081
_database_code_depnum_ccdc_archive 'CCDC 994514'
#######################################################################
#
#                 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_complex-1b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H18 Cl2 N2 O7 Ru S3'
_chemical_formula_weight         582.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   16.4668(3)
_cell_length_b                   19.6645(3)
_cell_length_c                   12.6551(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.281(2)
_cell_angle_gamma                90.00
_cell_volume                     3933.53(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9855
_cell_measurement_theta_min      3.1015
_cell_measurement_theta_max      29.1874

_exptl_crystal_description       Block
_exptl_crystal_colour            Purple
_exptl_crystal_size_max          0.81
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2336
_exptl_absorpt_coefficient_mu    1.428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.53906
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.35.21'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1270
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21119
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         27.50
_reflns_number_total             8727
_reflns_number_gt                7553
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0175P)²+4.7009P] 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         8727
_refine_ls_number_parameters     507
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0613
_refine_ls_wR_factor_gt          0.0567
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.10880(16) 0.36014(12) 0.1181(2) 0.0132(5) Uani 1 1 d . . .
C2 C 0.13479(16) 0.29312(12) 0.1438(2) 0.0130(5) Uani 1 1 d . . .
C3 C 0.07741(16) 0.24472(13) 0.1579(2) 0.0157(5) Uani 1 1 d . . .
H3 H 0.0944 0.2002 0.1765 0.019 Uiso 1 1 calc R . .
C4 C -0.00473(16) 0.26397(13) 0.1440(2) 0.0156(5) Uani 1 1 d . . .
H4 H -0.0438 0.2320 0.1533 0.019 Uiso 1 1 calc R . .
C5 C -0.03133(16) 0.33129(13) 0.1160(2) 0.0155(5) Uani 1 1 d . . .
C6 C 0.02638(16) 0.38079(13) 0.1043(2) 0.0151(5) Uani 1 1 d . . .
H6 H 0.0100 0.4257 0.0878 0.018 Uiso 1 1 calc R . .
C7 C -0.14729(19) 0.40803(15) 0.0632(3) 0.0343(8) Uani 1 1 d . . .
H7A H -0.1228 0.4414 0.1183 0.052 Uiso 1 1 calc R . .
H7B H -0.2076 0.4080 0.0495 0.052 Uiso 1 1 calc R . .
H7C H -0.1333 0.4188 -0.0036 0.052 Uiso 1 1 calc R . .
C8 C 0.26709(17) 0.41320(14) -0.1260(2) 0.0225(6) Uani 1 1 d . . .
H8A H 0.2692 0.4051 -0.2008 0.027 Uiso 1 1 calc R . .
H8B H 0.2189 0.4423 -0.1296 0.027 Uiso 1 1 calc R . .
C9 C 0.34694(17) 0.45024(14) -0.0641(2) 0.0219(6) Uani 1 1 d . . .
H9A H 0.3467 0.4955 -0.0946 0.026 Uiso 1 1 calc R . .
H9B H 0.3958 0.4262 -0.0738 0.026 Uiso 1 1 calc R . .
C10 C 0.46610(16) 0.43157(13) 0.1428(2) 0.0196(6) Uani 1 1 d . . .
H10A H 0.5022 0.4624 0.1167 0.024 Uiso 1 1 calc R . .
H10B H 0.4802 0.4362 0.2222 0.024 Uiso 1 1 calc R . .
C11 C 0.48493(16) 0.35937(13) 0.1152(2) 0.0173(5) Uani 1 1 d . . .
H11A H 0.5424 0.3478 0.1560 0.021 Uiso 1 1 calc R . .
H11B H 0.4806 0.3564 0.0374 0.021 Uiso 1 1 calc R . .
C12 C 0.38544(18) 0.24478(13) 0.0274(2) 0.0200(6) Uani 1 1 d . . .
H12A H 0.4369 0.2242 0.0192 0.024 Uiso 1 1 calc R . .
H12B H 0.3489 0.2084 0.0384 0.024 Uiso 1 1 calc R . .
C13 C 0.34175(18) 0.28205(14) -0.0777(2) 0.0225(6) Uani 1 1 d . . .
H13A H 0.3226 0.2493 -0.1368 0.027 Uiso 1 1 calc R . .
H13B H 0.3821 0.3121 -0.0971 0.027 Uiso 1 1 calc R . .
C14 C 0.11262(16) 0.71060(12) 0.6038(2) 0.0129(5) Uani 1 1 d . . .
C15 C 0.07706(15) 0.64684(12) 0.5698(2) 0.0122(5) Uani 1 1 d . . .
C16 C -0.00696(16) 0.63255(12) 0.5574(2) 0.0132(5) Uani 1 1 d . . .
H16 H -0.0294 0.5896 0.5363 0.016 Uiso 1 1 calc R . .
C17 C -0.05707(16) 0.68549(13) 0.5781(2) 0.0142(5) Uani 1 1 d . . .
C18 C -0.02204(16) 0.74999(12) 0.6109(2) 0.0146(5) Uani 1 1 d . . .
H18 H -0.0565 0.7846 0.6237 0.018 Uiso 1 1 calc R . .
C19 C 0.06207(16) 0.76260(13) 0.6242(2) 0.0146(5) Uani 1 1 d . . .
H19 H 0.0849 0.8052 0.6466 0.018 Uiso 1 1 calc R . .
C20 C -0.17871(17) 0.61481(13) 0.5310(3) 0.0249(6) Uani 1 1 d . . .
H20A H -0.1728 0.6046 0.4593 0.037 Uiso 1 1 calc R . .
H20B H -0.2377 0.6164 0.5276 0.037 Uiso 1 1 calc R . .
H20C H -0.1513 0.5802 0.5820 0.037 Uiso 1 1 calc R . .
C21 C 0.31000(17) 0.74085(13) 0.3979(2) 0.0189(6) Uani 1 1 d . . .
H21A H 0.3425 0.7258 0.3492 0.023 Uiso 1 1 calc R . .
H21B H 0.2853 0.7845 0.3712 0.023 Uiso 1 1 calc R . .
C22 C 0.36988(17) 0.75077(13) 0.5117(2) 0.0207(6) Uani 1 1 d . . .
H22A H 0.3470 0.7858 0.5491 0.025 Uiso 1 1 calc R . .
H22B H 0.4235 0.7672 0.5042 0.025 Uiso 1 1 calc R . .
C23 C 0.43594(16) 0.61772(14) 0.5163(2) 0.0214(6) Uani 1 1 d . . .
H23A H 0.4209 0.6332 0.4405 0.026 Uiso 1 1 calc R . .
H23B H 0.4971 0.6193 0.5446 0.026 Uiso 1 1 calc R . .
C24 C 0.40659(16) 0.54473(14) 0.5193(2) 0.0207(6) Uani 1 1 d . . .
H24A H 0.4371 0.5251 0.5896 0.025 Uiso 1 1 calc R . .
H24B H 0.4225 0.5194 0.4624 0.025 Uiso 1 1 calc R . .
C25 C 0.24414(17) 0.54182(13) 0.3543(2) 0.0182(5) Uani 1 1 d . . .
H25A H 0.2686 0.5087 0.3154 0.022 Uiso 1 1 calc R . .
H25B H 0.1846 0.5309 0.3400 0.022 Uiso 1 1 calc R . .
C26 C 0.25128(17) 0.61074(13) 0.3069(2) 0.0178(5) Uani 1 1 d . . .
H26A H 0.2140 0.6129 0.2325 0.021 Uiso 1 1 calc R . .
H26B H 0.3088 0.6174 0.3032 0.021 Uiso 1 1 calc R . .
Cl1 Cl 0.33685(4) 0.38775(3) 0.31394(5) 0.01744(13) Uani 1 1 d . . .
Cl2 Cl 0.29209(4) 0.58847(3) 0.74962(5) 0.02119(14) Uani 1 1 d . . .
Cl3 Cl 0.01379(4) 0.43733(3) 0.75113(5) 0.01964(14) Uani 1 1 d . . .
Cl4 Cl 0.50886(4) 0.11688(3) 0.26020(6) 0.01978(13) Uani 1 1 d . . .
N1 N 0.17578(13) 0.40540(10) 0.10857(17) 0.0139(4) Uani 1 1 d . . .
N2 N 0.22108(13) 0.28005(10) 0.15105(17) 0.0135(4) Uani 1 1 d . . .
N3 N 0.20028(13) 0.71571(10) 0.61311(16) 0.0131(4) Uani 1 1 d . . .
N4 N 0.13552(13) 0.59802(10) 0.54720(17) 0.0126(4) Uani 1 1 d . . .
O1 O 0.15814(12) 0.46625(9) 0.09790(17) 0.0215(4) Uani 1 1 d . . .
O2 O 0.24626(12) 0.22081(9) 0.17216(16) 0.0192(4) Uani 1 1 d . . .
O3 O -0.11445(11) 0.34202(10) 0.10106(17) 0.0217(4) Uani 1 1 d . . .
O4 O 0.23412(12) 0.77136(9) 0.64505(16) 0.0212(4) Uani 1 1 d . . .
O5 O 0.10856(11) 0.54033(8) 0.52225(16) 0.0186(4) Uani 1 1 d . . .
O6 O -0.14024(11) 0.67975(9) 0.56713(16) 0.0195(4) Uani 1 1 d . . .
O7 O -0.01945(14) 0.50418(10) 0.72460(18) 0.0329(5) Uani 1 1 d . . .
O8 O 0.05066(17) 0.43038(13) 0.86741(18) 0.0458(6) Uani 1 1 d . . .
O9 O -0.05238(13) 0.38814(10) 0.71188(19) 0.0316(5) Uani 1 1 d . . .
O10 O 0.07888(14) 0.42507(12) 0.6971(2) 0.0378(6) Uani 1 1 d . . .
O11 O 0.55286(14) 0.17629(10) 0.23808(18) 0.0288(5) Uani 1 1 d . . .
O12 O 0.53670(16) 0.05889(10) 0.21092(18) 0.0343(5) Uani 1 1 d . . .
O13 O 0.52801(15) 0.10657(11) 0.37718(17) 0.0332(5) Uani 1 1 d . . .
O14 O 0.41953(15) 0.12544(14) 0.2157(2) 0.0523(7) Uani 1 1 d . . .
Ru1 Ru 0.284164(12) 0.359346(9) 0.122628(16) 0.01108(5) Uani 1 1 d . . .
Ru2 Ru 0.249792(12) 0.633611(9) 0.567710(16) 0.01045(5) Uani 1 1 d . . .
S1 S 0.25084(4) 0.33224(3) -0.06497(5) 0.01659(13) Uani 1 1 d . . .
S2 S 0.35613(4) 0.45699(3) 0.08357(6) 0.01719(13) Uani 1 1 d . . .
S3 S 0.41207(4) 0.29860(3) 0.14867(5) 0.01452(13) Uani 1 1 d . . .
S4 S 0.22373(4) 0.67960(3) 0.38908(5) 0.01151(12) Uani 1 1 d . . .
S5 S 0.38934(4) 0.67541(3) 0.59731(5) 0.01617(13) Uani 1 1 d . . .
S6 S 0.29436(4) 0.53242(3) 0.50066(5) 0.01483(13) Uani 1 1 d . . .


_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
C1 C6 1.380(3) . ?
C1 C2 1.396(3) . ?
C1 N1 1.448(3) . ?
C2 C3 1.387(3) . ?
C2 N2 1.421(3) . ?
C3 C4 1.368(4) . ?
C4 C5 1.408(4) . ?
C5 O3 1.345(3) . ?
C5 C6 1.397(4) . ?
C7 O3 1.436(3) . ?
C8 C9 1.515(4) . ?
C8 S1 1.822(3) . ?
C9 S2 1.836(3) . ?
C10 C11 1.515(4) . ?
C10 S2 1.825(3) . ?
C11 S3 1.825(3) . ?
C12 C13 1.513(4) . ?
C12 S3 1.814(3) . ?
C13 S1 1.837(3) . ?
C14 C19 1.388(3) . ?
C14 C15 1.400(3) . ?
C14 N3 1.418(3) . ?
C15 C16 1.377(3) . ?
C15 N4 1.444(3) . ?
C16 C17 1.398(3) . ?
C17 O6 1.342(3) . ?
C17 C18 1.407(3) . ?
C18 C19 1.370(4) . ?
C20 O6 1.442(3) . ?
C21 C22 1.513(4) . ?
C21 S4 1.842(3) . ?
C22 S5 1.810(3) . ?
C23 C24 1.518(4) . ?
C23 S5 1.835(3) . ?
C24 S6 1.813(3) . ?
C25 C26 1.499(4) . ?
C25 S6 1.814(3) . ?
C26 S4 1.840(3) . ?
Cl1 Ru1 2.3976(6) . ?
Cl2 Ru2 2.3819(6) . ?
Cl3 O7 1.427(2) . ?
Cl3 O8 1.432(2) . ?
Cl3 O9 1.437(2) . ?
Cl3 O10 1.444(2) . ?
Cl4 O14 1.430(2) . ?
Cl4 O12 1.435(2) . ?
Cl4 O13 1.439(2) . ?
Cl4 O11 1.443(2) . ?
N1 O1 1.230(3) . ?
N1 Ru1 1.964(2) . ?
N2 O2 1.240(3) . ?
N2 Ru1 1.962(2) . ?
N3 O4 1.243(3) . ?
N3 Ru2 1.966(2) . ?
N4 O5 1.227(3) . ?
N4 Ru2 1.956(2) . ?
Ru1 S1 2.3433(7) . ?
Ru1 S3 2.3627(6) . ?
Ru1 S2 2.3799(6) . ?
Ru2 S6 2.3596(6) . ?
Ru2 S4 2.3598(6) . ?
Ru2 S5 2.3693(6) . ?

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
C6 C1 C2 122.3(2) . . ?
C6 C1 N1 123.6(2) . . ?
C2 C1 N1 114.1(2) . . ?
C3 C2 C1 120.2(2) . . ?
C3 C2 N2 124.9(2) . . ?
C1 C2 N2 114.9(2) . . ?
C4 C3 C2 118.6(2) . . ?
C3 C4 C5 121.3(2) . . ?
O3 C5 C6 124.9(2) . . ?
O3 C5 C4 114.5(2) . . ?
C6 C5 C4 120.6(2) . . ?
C1 C6 C5 117.1(2) . . ?
C9 C8 S1 114.20(19) . . ?
C8 C9 S2 111.92(19) . . ?
C11 C10 S2 113.94(18) . . ?
C10 C11 S3 111.71(18) . . ?
C13 C12 S3 113.82(18) . . ?
C12 C13 S1 112.42(19) . . ?
C19 C14 C15 119.8(2) . . ?
C19 C14 N3 125.6(2) . . ?
C15 C14 N3 114.7(2) . . ?
C16 C15 C14 122.6(2) . . ?
C16 C15 N4 123.1(2) . . ?
C14 C15 N4 114.3(2) . . ?
C15 C16 C17 117.0(2) . . ?
O6 C17 C16 123.8(2) . . ?
O6 C17 C18 115.4(2) . . ?
C16 C17 C18 120.8(2) . . ?
C19 C18 C17 121.1(2) . . ?
C18 C19 C14 118.8(2) . . ?
C22 C21 S4 115.35(18) . . ?
C21 C22 S5 115.01(18) . . ?
C24 C23 S5 112.63(19) . . ?
C23 C24 S6 116.30(18) . . ?
C26 C25 S6 115.83(18) . . ?
C25 C26 S4 112.35(19) . . ?
O7 Cl3 O8 110.72(14) . . ?
O7 Cl3 O9 109.57(13) . . ?
O8 Cl3 O9 110.66(14) . . ?
O7 Cl3 O10 109.19(14) . . ?
O8 Cl3 O10 108.27(15) . . ?
O9 Cl3 O10 108.38(14) . . ?
O14 Cl4 O12 109.94(16) . . ?
O14 Cl4 O13 109.03(16) . . ?
O12 Cl4 O13 109.31(13) . . ?
O14 Cl4 O11 110.20(14) . . ?
O12 Cl4 O11 108.67(13) . . ?
O13 Cl4 O11 109.67(13) . . ?
O1 N1 C1 116.4(2) . . ?
O1 N1 Ru1 129.72(17) . . ?
C1 N1 Ru1 113.77(15) . . ?
O2 N2 C2 116.8(2) . . ?
O2 N2 Ru1 128.59(17) . . ?
C2 N2 Ru1 114.55(15) . . ?
O4 N3 C14 116.3(2) . . ?
O4 N3 Ru2 129.29(17) . . ?
C14 N3 Ru2 114.41(16) . . ?
O5 N4 C15 116.9(2) . . ?
O5 N4 Ru2 129.08(17) . . ?
C15 N4 Ru2 113.96(15) . . ?
C5 O3 C7 117.5(2) . . ?
C17 O6 C20 116.9(2) . . ?
N2 Ru1 N1 82.46(8) . . ?
N2 Ru1 S1 91.10(6) . . ?
N1 Ru1 S1 93.69(6) . . ?
N2 Ru1 S3 94.00(6) . . ?
N1 Ru1 S3 175.89(6) . . ?
S1 Ru1 S3 88.44(2) . . ?
N2 Ru1 S2 177.93(6) . . ?
N1 Ru1 S2 95.85(6) . . ?
S1 Ru1 S2 87.82(2) . . ?
S3 Ru1 S2 87.74(2) . . ?
N2 Ru1 Cl1 93.46(6) . . ?
N1 Ru1 Cl1 92.66(6) . . ?
S1 Ru1 Cl1 172.62(2) . . ?
S3 Ru1 Cl1 85.46(2) . . ?
S2 Ru1 Cl1 87.79(2) . . ?
N4 Ru2 N3 82.54(8) . . ?
N4 Ru2 S6 92.02(6) . . ?
N3 Ru2 S6 173.75(6) . . ?
N4 Ru2 S4 95.75(6) . . ?
N3 Ru2 S4 89.22(6) . . ?
S6 Ru2 S4 88.28(2) . . ?
N4 Ru2 S5 178.47(6) . . ?
N3 Ru2 S5 97.60(6) . . ?
S6 Ru2 S5 87.93(2) . . ?
S4 Ru2 S5 85.78(2) . . ?
N4 Ru2 Cl2 90.27(6) . . ?
N3 Ru2 Cl2 93.23(6) . . ?
S6 Ru2 Cl2 89.83(2) . . ?
S4 Ru2 Cl2 173.75(2) . . ?
S5 Ru2 Cl2 88.20(2) . . ?
C8 S1 C13 102.25(13) . . ?
C8 S1 Ru1 102.14(10) . . ?
C13 S1 Ru1 104.24(9) . . ?
C10 S2 C9 100.82(13) . . ?
C10 S2 Ru1 100.84(9) . . ?
C9 S2 Ru1 104.43(9) . . ?
C12 S3 C11 101.82(13) . . ?
C12 S3 Ru1 100.51(9) . . ?
C11 S3 Ru1 104.77(8) . . ?
C26 S4 C21 101.98(13) . . ?
C26 S4 Ru2 104.58(9) . . ?
C21 S4 Ru2 105.20(9) . . ?
C22 S5 C23 101.75(13) . . ?
C22 S5 Ru2 100.85(9) . . ?
C23 S5 Ru2 103.65(9) . . ?
C24 S6 C25 106.00(13) . . ?
C24 S6 Ru2 104.42(9) . . ?
C25 S6 Ru2 100.52(8) . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.088
_database_code_depnum_ccdc_archive 'CCDC 994515'
#######################################################################
#
#                 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_complex-2b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H22 F12 N6 O3 P2 Ru'
_chemical_formula_weight         869.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   14.0590(2)
_cell_length_b                   14.2401(2)
_cell_length_c                   15.4559(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.9830(10)
_cell_angle_gamma                90.00
_cell_volume                     3092.44(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Needle
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1728
_exptl_absorpt_coefficient_mu    6.161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64739
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.35.21'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1270
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12045
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.22
_diffrn_reflns_theta_max         67.49
_reflns_number_total             5556
_reflns_number_gt                5259
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0379P)²+7.3898P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5556
_refine_ls_number_parameters     498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0949
_refine_ls_wR_factor_gt          0.0937
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6589(2) 0.7282(2) 0.0220(2) 0.0258(7) Uani 1 1 d . . .
C2 C 0.6110(2) 0.7488(2) 0.0972(2) 0.0279(7) Uani 1 1 d . . .
C3 C 0.5319(3) 0.8062(3) 0.0951(3) 0.0354(8) Uani 1 1 d . . .
H3 H 0.4996 0.8201 0.1451 0.042 Uiso 1 1 calc R . .
C4 C 0.5020(3) 0.8431(3) 0.0135(3) 0.0365(9) Uani 1 1 d . . .
C5 C 0.5479(3) 0.8211(3) -0.0614(2) 0.0340(8) Uani 1 1 d . . .
H5 H 0.5260 0.8456 -0.1142 0.041 Uiso 1 1 calc R . .
C6 C 0.6263(3) 0.7627(3) -0.0578(2) 0.0313(8) Uani 1 1 d . . .
H6 H 0.6569 0.7467 -0.1081 0.038 Uiso 1 1 calc R . .
C7 C 0.3924(3) 0.9411(3) -0.0660(3) 0.0449(10) Uani 1 1 d . . .
H7A H 0.4443 0.9702 -0.0945 0.067 Uiso 1 1 calc R . .
H7B H 0.3442 0.9872 -0.0557 0.067 Uiso 1 1 calc R . .
H7C H 0.3660 0.8920 -0.1019 0.067 Uiso 1 1 calc R . .
C8 C 0.8194(3) 0.8489(2) 0.1859(2) 0.0283(7) Uani 1 1 d . . .
H8 H 0.7559 0.8547 0.2002 0.034 Uiso 1 1 calc R . .
C9 C 0.8751(3) 0.9283(3) 0.1854(2) 0.0311(8) Uani 1 1 d . . .
H9 H 0.8501 0.9866 0.1992 0.037 Uiso 1 1 calc R . .
C10 C 0.9696(3) 0.9190(3) 0.1637(3) 0.0347(8) Uani 1 1 d . . .
H10 H 1.0088 0.9716 0.1617 0.042 Uiso 1 1 calc R . .
C11 C 1.0047(3) 0.8315(3) 0.1453(2) 0.0310(8) Uani 1 1 d . . .
H11 H 1.0681 0.8247 0.1310 0.037 Uiso 1 1 calc R . .
C12 C 0.9462(2) 0.7536(2) 0.1479(2) 0.0236(7) Uani 1 1 d . . .
C13 C 0.9783(2) 0.6571(2) 0.1320(2) 0.0233(7) Uani 1 1 d . . .
C14 C 1.0722(3) 0.6332(3) 0.1192(2) 0.0308(8) Uani 1 1 d . . .
H14 H 1.1189 0.6794 0.1193 0.037 Uiso 1 1 calc R . .
C15 C 1.0960(3) 0.5398(3) 0.1062(2) 0.0348(8) Uani 1 1 d . . .
H15 H 1.1588 0.5225 0.0975 0.042 Uiso 1 1 calc R . .
C16 C 1.0251(3) 0.4732(3) 0.1063(2) 0.0329(8) Uani 1 1 d . . .
H16 H 1.0393 0.4102 0.0976 0.039 Uiso 1 1 calc R . .
C17 C 0.9328(3) 0.5007(2) 0.1193(2) 0.0288(7) Uani 1 1 d . . .
H17 H 0.8854 0.4552 0.1192 0.035 Uiso 1 1 calc R . .
C18 C 0.8357(3) 0.6517(3) 0.3488(2) 0.0299(8) Uani 1 1 d . . .
H18 H 0.8580 0.7113 0.3355 0.036 Uiso 1 1 calc R . .
C19 C 0.8493(3) 0.6185(3) 0.4324(2) 0.0352(8) Uani 1 1 d . . .
H19 H 0.8804 0.6550 0.4745 0.042 Uiso 1 1 calc R . .
C20 C 0.8159(3) 0.5306(3) 0.4521(2) 0.0378(9) Uani 1 1 d . . .
H20 H 0.8242 0.5068 0.5079 0.045 Uiso 1 1 calc R . .
C21 C 0.7699(3) 0.4778(3) 0.3882(2) 0.0330(8) Uani 1 1 d . . .
H21 H 0.7468 0.4183 0.4008 0.040 Uiso 1 1 calc R . .
C22 C 0.7585(2) 0.5141(2) 0.3052(2) 0.0253(7) Uani 1 1 d . . .
C23 C 0.7108(2) 0.4638(2) 0.2328(2) 0.0263(7) Uani 1 1 d . . .
C24 C 0.6728(3) 0.3747(3) 0.2394(3) 0.0343(8) Uani 1 1 d . . .
H24 H 0.6775 0.3424 0.2917 0.041 Uiso 1 1 calc R . .
C25 C 0.6281(3) 0.3339(3) 0.1685(3) 0.0408(9) Uani 1 1 d . . .
H25 H 0.6013 0.2744 0.1726 0.049 Uiso 1 1 calc R . .
C26 C 0.6233(3) 0.3821(3) 0.0912(3) 0.0393(9) Uani 1 1 d . . .
H26 H 0.5934 0.3556 0.0425 0.047 Uiso 1 1 calc R . .
C27 C 0.6634(3) 0.4702(3) 0.0869(2) 0.0310(8) Uani 1 1 d . . .
H27 H 0.6603 0.5025 0.0346 0.037 Uiso 1 1 calc R . .
F1 F 0.4063(2) 0.6365(2) 0.2307(2) 0.0676(9) Uani 1 1 d . . .
F2 F 0.3194(2) 0.5836(3) 0.1169(2) 0.0920(12) Uani 1 1 d . . .
F3 F 0.3235(2) 0.5041(3) 0.2439(2) 0.0798(10) Uani 1 1 d . . .
F4 F 0.4833(2) 0.5000(3) 0.2399(2) 0.0830(11) Uani 1 1 d . . .
F5 F 0.47807(19) 0.5787(2) 0.11412(18) 0.0596(7) Uani 1 1 d . . .
F6 F 0.3956(3) 0.4465(3) 0.1250(3) 0.1041(15) Uani 1 1 d . . .
F7 F 0.1994(3) 0.6594(3) 0.3547(3) 0.1154(17) Uani 1 1 d . . .
F12 F 0.0247(2) 0.7577(2) 0.4363(3) 0.0881(12) Uani 1 1 d . . .
F8A F 0.1703(5) 0.8016(6) 0.4302(7) 0.072(3) Uani 0.497(12) 1 d P . .
F9A F 0.1005(16) 0.7765(10) 0.3107(8) 0.200(10) Uani 0.497(12) 1 d P . .
F10A F 0.0553(9) 0.6407(6) 0.3348(9) 0.098(5) Uani 0.497(12) 1 d P . .
F11A F 0.1237(19) 0.6556(10) 0.4655(7) 0.198(10) Uani 0.497(12) 1 d P . .
F8B F 0.1745(5) 0.7225(13) 0.4806(7) 0.126(6) Uani 0.503(12) 1 d P . .
F9B F 0.1406(9) 0.7950(5) 0.3477(12) 0.137(8) Uani 0.503(12) 1 d P . .
F10B F 0.0445(8) 0.6775(14) 0.3195(5) 0.124(7) Uani 0.503(12) 1 d P . .
F11B F 0.0732(5) 0.6117(5) 0.4411(8) 0.084(3) Uani 0.503(12) 1 d P . .
N1 N 0.65234(19) 0.7051(2) 0.17518(18) 0.0258(6) Uani 1 1 d . . .
N2 N 0.74239(19) 0.67316(19) 0.03528(18) 0.0238(6) Uani 1 1 d . . .
N3 N 0.85283(19) 0.76305(19) 0.16663(17) 0.0227(6) Uani 1 1 d . . .
N4 N 0.90852(19) 0.5908(2) 0.13218(17) 0.0233(6) Uani 1 1 d . . .
N5 N 0.79167(19) 0.6011(2) 0.28635(18) 0.0251(6) Uani 1 1 d . . .
N6 N 0.70719(19) 0.5109(2) 0.15636(18) 0.0249(6) Uani 1 1 d . . .
O1 O 0.60951(18) 0.7188(2) 0.24206(16) 0.0406(7) Uani 1 1 d . . .
O2 O 0.78929(19) 0.65496(19) -0.02917(16) 0.0352(6) Uani 1 1 d . . .
O3 O 0.4266(2) 0.9016(2) 0.01619(18) 0.0458(7) Uani 1 1 d . . .
P1 P 0.40103(8) 0.54077(8) 0.17913(7) 0.0423(3) Uani 1 1 d . . .
P2 P 0.11302(8) 0.71083(8) 0.39211(8) 0.0440(3) Uani 1 1 d . . .
Ru1 Ru 0.771156(17) 0.641499(17) 0.156528(15) 0.02046(9) Uani 1 1 d . . .


_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
C1 C6 1.391(5) . ?
C1 C2 1.395(5) . ?
C1 N2 1.420(4) . ?
C2 C3 1.380(5) . ?
C2 N1 1.459(4) . ?
C3 C4 1.417(6) . ?
C4 O3 1.349(5) . ?
C4 C5 1.380(6) . ?
C5 C6 1.381(5) . ?
C7 O3 1.456(5) . ?
C8 N3 1.346(4) . ?
C8 C9 1.376(5) . ?
C9 C10 1.388(5) . ?
C10 C11 1.374(5) . ?
C11 C12 1.382(5) . ?
C12 N3 1.361(4) . ?
C12 C13 1.470(5) . ?
C13 N4 1.361(4) . ?
C13 C14 1.384(5) . ?
C14 C15 1.388(5) . ?
C15 C16 1.377(5) . ?
C16 C17 1.376(5) . ?
C17 N4 1.344(4) . ?
C18 N5 1.339(5) . ?
C18 C19 1.382(5) . ?
C19 C20 1.375(6) . ?
C20 C21 1.384(6) . ?
C21 C22 1.387(5) . ?
C22 N5 1.359(4) . ?
C22 C23 1.471(5) . ?
C23 N6 1.357(4) . ?
C23 C24 1.382(5) . ?
C24 C25 1.373(6) . ?
C25 C26 1.377(6) . ?
C26 C27 1.377(5) . ?
C27 N6 1.349(5) . ?
F1 P1 1.579(3) . ?
F2 P1 1.593(4) . ?
F3 P1 1.594(3) . ?
F4 P1 1.576(3) . ?
F5 P1 1.597(3) . ?
F6 P1 1.583(3) . ?
F7 P2 1.547(3) . ?
F12 P2 1.586(3) . ?
F8A P2 1.623(7) . ?
F9A P2 1.573(12) . ?
F10A P2 1.546(9) . ?
F11A P2 1.384(9) . ?
F8B P2 1.601(8) . ?
F9B P2 1.441(7) . ?
F10B P2 1.530(10) . ?
F11B P2 1.706(7) . ?
N1 O1 1.230(4) . ?
N1 Ru1 1.930(3) . ?
N2 O2 1.241(4) . ?
N2 Ru1 1.956(3) . ?
N3 Ru1 2.080(3) . ?
N4 Ru1 2.108(3) . ?
N5 Ru1 2.098(3) . ?
N6 Ru1 2.066(3) . ?

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
C6 C1 C2 120.7(3) . . ?
C6 C1 N2 124.7(3) . . ?
C2 C1 N2 114.6(3) . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 N1 124.8(3) . . ?
C1 C2 N1 114.1(3) . . ?
C2 C3 C4 117.1(3) . . ?
O3 C4 C5 123.8(4) . . ?
O3 C4 C3 114.2(4) . . ?
C5 C4 C3 122.0(4) . . ?
C4 C5 C6 119.9(4) . . ?
C5 C6 C1 119.1(3) . . ?
N3 C8 C9 122.8(3) . . ?
C8 C9 C10 118.3(3) . . ?
C11 C10 C9 119.3(3) . . ?
C10 C11 C12 120.3(3) . . ?
N3 C12 C11 120.4(3) . . ?
N3 C12 C13 115.6(3) . . ?
C11 C12 C13 124.0(3) . . ?
N4 C13 C14 121.4(3) . . ?
N4 C13 C12 115.0(3) . . ?
C14 C13 C12 123.5(3) . . ?
C13 C14 C15 119.5(3) . . ?
C16 C15 C14 118.8(3) . . ?
C17 C16 C15 119.4(3) . . ?
N4 C17 C16 122.6(3) . . ?
N5 C18 C19 122.4(3) . . ?
C20 C19 C18 118.7(4) . . ?
C19 C20 C21 119.5(3) . . ?
C20 C21 C22 119.5(4) . . ?
N5 C22 C21 120.6(3) . . ?
N5 C22 C23 115.6(3) . . ?
C21 C22 C23 123.9(3) . . ?
N6 C23 C24 121.0(3) . . ?
N6 C23 C22 115.1(3) . . ?
C24 C23 C22 123.9(3) . . ?
C25 C24 C23 119.8(4) . . ?
C24 C25 C26 119.2(4) . . ?
C27 C26 C25 119.2(4) . . ?
N6 C27 C26 121.9(4) . . ?
O1 N1 C2 115.7(3) . . ?
O1 N1 Ru1 130.7(2) . . ?
C2 N1 Ru1 113.5(2) . . ?
O2 N2 C1 117.3(3) . . ?
O2 N2 Ru1 128.5(2) . . ?
C1 N2 Ru1 114.1(2) . . ?
C8 N3 C12 118.9(3) . . ?
C8 N3 Ru1 125.1(2) . . ?
C12 N3 Ru1 115.8(2) . . ?
C17 N4 C13 118.3(3) . . ?
C17 N4 Ru1 126.3(2) . . ?
C13 N4 Ru1 115.3(2) . . ?
C18 N5 C22 119.3(3) . . ?
C18 N5 Ru1 126.0(2) . . ?
C22 N5 Ru1 114.7(2) . . ?
C27 N6 C23 118.9(3) . . ?
C27 N6 Ru1 125.0(2) . . ?
C23 N6 Ru1 116.1(2) . . ?
C4 O3 C7 116.6(3) . . ?
F4 P1 F1 89.8(2) . . ?
F4 P1 F6 91.3(2) . . ?
F1 P1 F6 178.4(2) . . ?
F4 P1 F2 178.8(2) . . ?
F1 P1 F2 89.7(2) . . ?
F6 P1 F2 89.2(3) . . ?
F4 P1 F3 90.5(2) . . ?
F1 P1 F3 89.29(18) . . ?
F6 P1 F3 91.9(2) . . ?
F2 P1 F3 90.6(2) . . ?
F4 P1 F5 89.99(18) . . ?
F1 P1 F5 90.26(16) . . ?
F6 P1 F5 88.59(18) . . ?
F2 P1 F5 88.93(18) . . ?
F3 P1 F5 179.3(2) . . ?
F11A P2 F9B 147.1(12) . . ?
F11A P2 F10B 118.2(11) . . ?
F9B P2 F10B 94.7(10) . . ?
F11A P2 F10A 98.2(10) . . ?
F9B P2 F10A 114.2(10) . . ?
F10B P2 F10A 22.2(8) . . ?
F11A P2 F7 88.5(8) . . ?
F9B P2 F7 89.3(4) . . ?
F10B P2 F7 93.6(5) . . ?
F10A P2 F7 83.3(5) . . ?
F11A P2 F9A 178.1(8) . . ?
F9B P2 F9A 31.7(8) . . ?
F10B P2 F9A 63.1(7) . . ?
F10A P2 F9A 83.3(7) . . ?
F7 P2 F9A 92.9(8) . . ?
F11A P2 F12 87.2(8) . . ?
F9B P2 F12 94.7(3) . . ?
F10B P2 F12 87.9(5) . . ?
F10A P2 F12 96.6(5) . . ?
F7 P2 F12 175.6(3) . . ?
F9A P2 F12 91.5(8) . . ?
F11A P2 F8B 47.1(9) . . ?
F9B P2 F8B 100.0(9) . . ?
F10B P2 F8B 165.2(8) . . ?
F10A P2 F8B 144.4(8) . . ?
F7 P2 F8B 87.7(4) . . ?
F9A P2 F8B 131.6(8) . . ?
F12 P2 F8B 89.8(4) . . ?
F11A P2 F8A 96.7(9) . . ?
F9B P2 F8A 51.1(7) . . ?
F10B P2 F8A 143.7(8) . . ?
F10A P2 F8A 165.1(7) . . ?
F7 P2 F8A 97.2(3) . . ?
F9A P2 F8A 81.8(6) . . ?
F12 P2 F8A 84.0(3) . . ?
F8B P2 F8A 50.3(5) . . ?
F11A P2 F11B 36.3(10) . . ?
F9B P2 F11B 176.2(8) . . ?
F10B P2 F11B 82.0(7) . . ?
F10A P2 F11B 63.0(6) . . ?
F7 P2 F11B 92.8(3) . . ?
F9A P2 F11B 144.9(7) . . ?
F12 P2 F11B 83.3(3) . . ?
F8B P2 F11B 83.3(7) . . ?
F8A P2 F11B 131.7(6) . . ?
N1 Ru1 N2 83.32(12) . . ?
N1 Ru1 N6 92.50(11) . . ?
N2 Ru1 N6 97.52(11) . . ?
N1 Ru1 N3 94.40(11) . . ?
N2 Ru1 N3 88.59(11) . . ?
N6 Ru1 N3 171.28(11) . . ?
N1 Ru1 N5 94.41(11) . . ?
N2 Ru1 N5 175.31(11) . . ?
N6 Ru1 N5 78.45(11) . . ?
N3 Ru1 N5 95.69(11) . . ?
N1 Ru1 N4 171.98(11) . . ?
N2 Ru1 N4 93.91(11) . . ?
N6 Ru1 N4 95.33(11) . . ?
N3 Ru1 N4 77.97(11) . . ?
N5 Ru1 N4 88.88(10) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        67.49
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.082
_database_code_depnum_ccdc_archive 'CCDC 994516'
#######################################################################
#
#                 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_complex-2a-anionic-radical

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H22 Cl2 F6 N6 O2 P Ru'
_chemical_formula_weight         779.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   13.5677(7)
_cell_length_b                   14.3521(8)
_cell_length_c                   15.4809(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.869(5)
_cell_angle_gamma                90.00
_cell_volume                     2998.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4246
_cell_measurement_theta_min      3.1632
_cell_measurement_theta_max      28.8597

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.79
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1556
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77489
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.35.21'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1270
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13141
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.24
_diffrn_reflns_theta_max         26.50
_reflns_number_total             6151
_reflns_number_gt                4905
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0627P)²+6.5723P] 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         6151
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1357
_refine_ls_wR_factor_gt          0.1198
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3900(3) 0.2578(3) 0.9106(3) 0.0310(9) Uani 1 1 d . . .
C2 C 0.4675(4) 0.3215(4) 0.9163(3) 0.0477(12) Uani 1 1 d . . .
H2 H 0.5001 0.3351 0.8678 0.057 Uiso 1 1 calc R . .
C3 C 0.4955(4) 0.3642(4) 0.9946(4) 0.0569(14) Uani 1 1 d . . .
H3 H 0.5477 0.4065 0.9991 0.068 Uiso 1 1 calc R . .
C4 C 0.4455(4) 0.3444(4) 1.0684(3) 0.0498(13) Uani 1 1 d . . .
H4 H 0.4648 0.3745 1.1206 0.060 Uiso 1 1 calc R . .
C5 C 0.3700(3) 0.2823(3) 1.0643(3) 0.0404(11) Uani 1 1 d . . .
H5 H 0.3385 0.2689 1.1135 0.048 Uiso 1 1 calc R . .
C6 C 0.3396(3) 0.2382(3) 0.9846(3) 0.0301(9) Uani 1 1 d . . .
C7 C 0.1718(3) 0.3429(3) 0.8147(3) 0.0351(10) Uani 1 1 d . . .
H7 H 0.2367 0.3501 0.8014 0.042 Uiso 1 1 calc R . .
C8 C 0.1122(4) 0.4200(3) 0.8132(3) 0.0405(11) Uani 1 1 d . . .
H8 H 0.1362 0.4782 0.7992 0.049 Uiso 1 1 calc R . .
C9 C 0.0164(4) 0.4099(3) 0.8325(3) 0.0438(12) Uani 1 1 d . . .
H9 H -0.0249 0.4616 0.8333 0.053 Uiso 1 1 calc R . .
C10 C -0.0180(3) 0.3232(3) 0.8508(3) 0.0384(10) Uani 1 1 d . . .
H10 H -0.0834 0.3154 0.8624 0.046 Uiso 1 1 calc R . .
C11 C 0.0452(3) 0.2466(3) 0.8519(2) 0.0293(9) Uani 1 1 d . . .
C12 C 0.0163(3) 0.1502(3) 0.8695(2) 0.0283(8) Uani 1 1 d . . .
C13 C -0.0784(3) 0.1245(3) 0.8864(3) 0.0373(10) Uani 1 1 d . . .
H13 H -0.1275 0.1695 0.8885 0.045 Uiso 1 1 calc R . .
C14 C -0.0992(3) 0.0324(4) 0.8999(3) 0.0406(11) Uani 1 1 d . . .
H14 H -0.1623 0.0145 0.9118 0.049 Uiso 1 1 calc R . .
C15 C -0.0262(3) -0.0328(3) 0.8958(3) 0.0382(10) Uani 1 1 d . . .
H15 H -0.0396 -0.0956 0.9036 0.046 Uiso 1 1 calc R . .
C16 C 0.0682(3) -0.0044(3) 0.8797(3) 0.0329(9) Uani 1 1 d . . .
H16 H 0.1177 -0.0489 0.8774 0.040 Uiso 1 1 calc R . .
C17 C 0.1494(3) 0.1457(3) 0.6529(3) 0.0323(9) Uani 1 1 d . . .
H17 H 0.1187 0.2009 0.6665 0.039 Uiso 1 1 calc R . .
C18 C 0.1353(4) 0.1131(4) 0.5677(3) 0.0418(11) Uani 1 1 d . . .
H18 H 0.0964 0.1462 0.5253 0.050 Uiso 1 1 calc R . .
C19 C 0.1797(4) 0.0315(4) 0.5478(3) 0.0472(12) Uani 1 1 d . . .
H19 H 0.1710 0.0080 0.4915 0.057 Uiso 1 1 calc R . .
C20 C 0.2378(4) -0.0158(3) 0.6121(3) 0.0430(11) Uani 1 1 d . . .
H20 H 0.2689 -0.0712 0.5993 0.052 Uiso 1 1 calc R . .
C21 C 0.2496(3) 0.0198(3) 0.6962(3) 0.0297(9) Uani 1 1 d . . .
C22 C 0.3088(3) -0.0255(3) 0.7700(3) 0.0308(9) Uani 1 1 d . . .
C23 C 0.3638(4) -0.1059(4) 0.7618(4) 0.0460(12) Uani 1 1 d . . .
H23 H 0.3630 -0.1352 0.7081 0.055 Uiso 1 1 calc R . .
C24 C 0.4193(4) -0.1423(4) 0.8330(4) 0.0517(13) Uani 1 1 d . . .
H24 H 0.4572 -0.1957 0.8278 0.062 Uiso 1 1 calc R . .
C25 C 0.4181(4) -0.0985(4) 0.9129(4) 0.0477(12) Uani 1 1 d . . .
H25 H 0.4553 -0.1217 0.9620 0.057 Uiso 1 1 calc R . .
C26 C 0.3606(3) -0.0197(3) 0.9179(3) 0.0407(11) Uani 1 1 d . . .
H26 H 0.3585 0.0089 0.9716 0.049 Uiso 1 1 calc R . .
C27 C 0.6246(6) 0.1167(6) 0.7786(5) 0.090(2) Uani 1 1 d . . .
H27A H 0.6682 0.1398 0.7375 0.109 Uiso 1 1 calc R . .
H27B H 0.5579 0.1375 0.7595 0.109 Uiso 1 1 calc R . .
Cl1 Cl 0.66039(13) 0.16228(16) 0.87883(11) 0.0830(6) Uani 1 1 d . . .
Cl2 Cl 0.6275(2) -0.0067(2) 0.7787(3) 0.1536(13) Uani 1 1 d . . .
F1 F 0.0573(3) 0.7692(3) 0.8737(4) 0.1072(17) Uani 1 1 d . . .
F2 F 0.2075(3) 0.8041(3) 0.9321(4) 0.1131(17) Uani 1 1 d . . .
F3 F 0.1881(4) 0.7481(4) 0.8009(3) 0.128(2) Uani 1 1 d . . .
F4 F 0.2544(4) 0.6559(4) 0.9049(4) 0.133(2) Uani 1 1 d . . .
F5 F 0.1016(4) 0.6295(3) 0.8447(5) 0.138(2) Uani 1 1 d . . .
F6 F 0.1271(6) 0.6809(5) 0.9788(4) 0.162(3) Uani 1 1 d . . .
N1 N 0.3535(2) 0.2093(3) 0.8357(2) 0.0314(8) Uani 1 1 d . . .
N2 N 0.2613(3) 0.1765(2) 0.9708(2) 0.0299(7) Uani 1 1 d . . .
N3 N 0.1407(2) 0.2576(2) 0.8346(2) 0.0272(7) Uani 1 1 d . . .
N4 N 0.0897(2) 0.0859(2) 0.8673(2) 0.0258(7) Uani 1 1 d . . .
N5 N 0.2056(2) 0.1003(2) 0.7161(2) 0.0274(7) Uani 1 1 d . . .
N6 N 0.3072(2) 0.0173(2) 0.8478(2) 0.0289(7) Uani 1 1 d . . .
O1 O 0.4003(2) 0.2170(3) 0.7687(2) 0.0507(9) Uani 1 1 d . . .
O2 O 0.2154(3) 0.1527(3) 1.0350(2) 0.0521(9) Uani 1 1 d . . .
P1 P 0.15684(11) 0.71293(9) 0.89128(9) 0.0457(3) Uani 1 1 d . . .
Ru1 Ru 0.22928(2) 0.14080(2) 0.847000(19) 0.02490(12) Uani 1 1 d . . .


_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
C1 C2 1.389(6) . ?
C1 N1 1.399(5) . ?
C1 C6 1.421(6) . ?
C2 C3 1.377(8) . ?
C3 C4 1.417(8) . ?
C4 C5 1.354(7) . ?
C5 C6 1.411(6) . ?
C6 N2 1.383(6) . ?
C7 N3 1.341(5) . ?
C7 C8 1.369(6) . ?
C8 C9 1.371(7) . ?
C9 C10 1.369(7) . ?
C10 C11 1.392(6) . ?
C11 N3 1.359(5) . ?
C11 C12 1.471(6) . ?
C12 N4 1.360(5) . ?
C12 C13 1.387(6) . ?
C13 C14 1.373(7) . ?
C14 C15 1.369(7) . ?
C15 C16 1.390(6) . ?
C16 N4 1.347(5) . ?
C17 N5 1.346(5) . ?
C17 C18 1.393(6) . ?
C18 C19 1.367(7) . ?
C19 C20 1.384(7) . ?
C20 C21 1.393(6) . ?
C21 N5 1.350(5) . ?
C21 C22 1.479(6) . ?
C22 N6 1.354(5) . ?
C22 C23 1.387(6) . ?
C23 C24 1.373(7) . ?
C24 C25 1.389(8) . ?
C25 C26 1.380(7) . ?
C26 N6 1.350(5) . ?
C27 Cl1 1.708(8) . ?
C27 Cl2 1.771(9) . ?
F1 P1 1.573(4) . ?
F2 P1 1.579(5) . ?
F3 P1 1.585(4) . ?
F4 P1 1.552(4) . ?
F5 P1 1.550(5) . ?
F6 P1 1.525(5) . ?
N1 O1 1.274(4) . ?
N1 Ru1 1.975(3) . ?
N2 O2 1.272(5) . ?
N2 Ru1 1.989(3) . ?
N3 Ru1 2.060(3) . ?
N4 Ru1 2.104(3) . ?
N5 Ru1 2.101(3) . ?
N6 Ru1 2.063(3) . ?

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
C2 C1 N1 125.6(4) . . ?
C2 C1 C6 120.1(4) . . ?
N1 C1 C6 114.3(4) . . ?
C3 C2 C1 119.2(5) . . ?
C2 C3 C4 120.6(5) . . ?
C5 C4 C3 121.1(5) . . ?
C4 C5 C6 119.2(5) . . ?
N2 C6 C5 124.9(4) . . ?
N2 C6 C1 115.4(3) . . ?
C5 C6 C1 119.7(4) . . ?
N3 C7 C8 122.9(4) . . ?
C7 C8 C9 118.8(4) . . ?
C10 C9 C8 119.5(4) . . ?
C9 C10 C11 119.8(4) . . ?
N3 C11 C10 120.3(4) . . ?
N3 C11 C12 115.0(3) . . ?
C10 C11 C12 124.7(4) . . ?
N4 C12 C13 121.3(4) . . ?
N4 C12 C11 115.1(3) . . ?
C13 C12 C11 123.6(4) . . ?
C14 C13 C12 119.6(4) . . ?
C15 C14 C13 119.3(4) . . ?
C14 C15 C16 119.5(4) . . ?
N4 C16 C15 121.6(4) . . ?
N5 C17 C18 122.6(4) . . ?
C19 C18 C17 118.7(4) . . ?
C18 C19 C20 119.3(4) . . ?
C19 C20 C21 119.7(4) . . ?
N5 C21 C20 121.1(4) . . ?
N5 C21 C22 114.7(4) . . ?
C20 C21 C22 124.2(4) . . ?
N6 C22 C23 121.1(4) . . ?
N6 C22 C21 115.5(4) . . ?
C23 C22 C21 123.3(4) . . ?
C24 C23 C22 119.9(5) . . ?
C23 C24 C25 119.1(4) . . ?
C26 C25 C24 118.6(5) . . ?
N6 C26 C25 122.5(5) . . ?
Cl1 C27 Cl2 112.2(4) . . ?
O1 N1 C1 117.9(4) . . ?
O1 N1 Ru1 128.0(3) . . ?
C1 N1 Ru1 114.0(3) . . ?
O2 N2 C6 118.8(4) . . ?
O2 N2 Ru1 127.4(3) . . ?
C6 N2 Ru1 113.7(3) . . ?
C7 N3 C11 118.7(4) . . ?
C7 N3 Ru1 124.8(3) . . ?
C11 N3 Ru1 116.5(3) . . ?
C16 N4 C12 118.6(4) . . ?
C16 N4 Ru1 126.4(3) . . ?
C12 N4 Ru1 115.0(3) . . ?
C17 N5 C21 118.6(4) . . ?
C17 N5 Ru1 125.9(3) . . ?
C21 N5 Ru1 115.4(3) . . ?
C26 N6 C22 118.7(4) . . ?
C26 N6 Ru1 125.1(3) . . ?
C22 N6 Ru1 116.1(3) . . ?
F6 P1 F5 91.2(4) . . ?
F6 P1 F4 91.1(3) . . ?
F5 P1 F4 91.2(3) . . ?
F6 P1 F1 90.5(3) . . ?
F5 P1 F1 87.1(3) . . ?
F4 P1 F1 177.8(3) . . ?
F6 P1 F2 92.2(4) . . ?
F5 P1 F2 174.5(3) . . ?
F4 P1 F2 93.0(3) . . ?
F1 P1 F2 88.6(2) . . ?
F6 P1 F3 179.0(4) . . ?
F5 P1 F3 89.7(4) . . ?
F4 P1 F3 89.3(3) . . ?
F1 P1 F3 89.2(3) . . ?
F2 P1 F3 86.8(3) . . ?
N1 Ru1 N2 81.55(14) . . ?
N1 Ru1 N3 94.70(14) . . ?
N2 Ru1 N3 87.00(13) . . ?
N1 Ru1 N6 89.24(14) . . ?
N2 Ru1 N6 98.87(14) . . ?
N3 Ru1 N6 173.37(13) . . ?
N1 Ru1 N5 95.73(13) . . ?
N2 Ru1 N5 176.09(13) . . ?
N3 Ru1 N5 96.05(13) . . ?
N6 Ru1 N5 78.22(13) . . ?
N1 Ru1 N4 171.57(13) . . ?
N2 Ru1 N4 93.66(13) . . ?
N3 Ru1 N4 78.05(13) . . ?
N6 Ru1 N4 98.39(13) . . ?
N5 Ru1 N4 89.37(12) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.102
_database_code_depnum_ccdc_archive 'CCDC 994517'
#######################################################################
#
#                 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_complex-2b-anionic-radical

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H24 Cl2 F6 N6 O3 P Ru'
_chemical_formula_weight         809.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   14.1173(2)
_cell_length_b                   15.5837(2)
_cell_length_c                   28.1669(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6196.71(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    10497
_cell_measurement_theta_min      3.1278
_cell_measurement_theta_max      71.5194

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3240
_exptl_absorpt_coefficient_mu    6.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.42971
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.35.21'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1270
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23669
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         4.23
_diffrn_reflns_theta_max         67.50
_reflns_number_total             5585
_reflns_number_gt                4846
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0704P)²+18.5764P] 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         5585
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1407
_refine_ls_wR_factor_gt          0.1333
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2685(4) 0.0253(3) 0.33479(17) 0.0424(11) Uani 1 1 d . . .
C2 C 0.2409(3) 0.1002(3) 0.31001(17) 0.0397(10) Uani 1 1 d . . .
C3 C 0.1834(4) 0.0941(3) 0.26970(17) 0.0457(11) Uani 1 1 d . . .
H3 H 0.1658 0.1428 0.2528 0.055 Uiso 1 1 calc R . .
C4 C 0.1537(4) 0.0135(4) 0.25565(19) 0.0530(13) Uani 1 1 d . . .
C5 C 0.1822(5) -0.0612(3) 0.2801(2) 0.0570(14) Uani 1 1 d . . .
H5 H 0.1621 -0.1148 0.2697 0.068 Uiso 1 1 calc R . .
C6 C 0.2388(4) -0.0548(3) 0.31870(19) 0.0530(13) Uani 1 1 d . . .
H6 H 0.2579 -0.1042 0.3346 0.064 Uiso 1 1 calc R . .
C7 C 0.0647(6) 0.0740(5) 0.1920(2) 0.085(2) Uani 1 1 d . . .
H7A H 0.0302 0.1115 0.2128 0.128 Uiso 1 1 calc R . .
H7B H 0.0247 0.0568 0.1661 0.128 Uiso 1 1 calc R . .
H7C H 0.1192 0.1035 0.1798 0.128 Uiso 1 1 calc R . .
C8 C 0.5119(3) 0.1073(3) 0.32677(17) 0.0436(11) Uani 1 1 d . . .
H8 H 0.4885 0.0518 0.3300 0.052 Uiso 1 1 calc R . .
C9 C 0.5874(4) 0.1218(4) 0.2966(2) 0.0559(14) Uani 1 1 d . . .
H9 H 0.6145 0.0764 0.2800 0.067 Uiso 1 1 calc R . .
C10 C 0.6222(4) 0.2032(4) 0.2914(2) 0.0630(15) Uani 1 1 d . . .
H10 H 0.6721 0.2141 0.2707 0.076 Uiso 1 1 calc R . .
C11 C 0.5818(4) 0.2688(4) 0.3173(2) 0.0605(15) Uani 1 1 d . . .
H11 H 0.6045 0.3246 0.3142 0.073 Uiso 1 1 calc R . .
C12 C 0.5079(3) 0.2514(3) 0.34769(17) 0.0424(11) Uani 1 1 d . . .
C13 C 0.4616(3) 0.3169(3) 0.37746(17) 0.0391(10) Uani 1 1 d . . .
C14 C 0.4982(4) 0.3989(3) 0.3844(2) 0.0531(13) Uani 1 1 d . . .
H14 H 0.5544 0.4152 0.3698 0.064 Uiso 1 1 calc R . .
C15 C 0.4502(4) 0.4557(3) 0.4133(2) 0.0538(13) Uani 1 1 d . . .
H15 H 0.4740 0.5105 0.4186 0.065 Uiso 1 1 calc R . .
C16 C 0.3679(4) 0.4304(3) 0.43403(19) 0.0467(12) Uani 1 1 d . . .
H16 H 0.3340 0.4681 0.4532 0.056 Uiso 1 1 calc R . .
C17 C 0.3351(3) 0.3483(3) 0.42621(18) 0.0408(11) Uani 1 1 d . . .
H17 H 0.2787 0.3317 0.4406 0.049 Uiso 1 1 calc R . .
C18 C 0.4943(3) 0.1234(3) 0.46769(17) 0.0410(10) Uani 1 1 d . . .
H18 H 0.5396 0.1291 0.4439 0.049 Uiso 1 1 calc R . .
C19 C 0.5235(4) 0.1031(3) 0.51285(19) 0.0501(12) Uani 1 1 d . . .
H19 H 0.5875 0.0951 0.5193 0.060 Uiso 1 1 calc R . .
C20 C 0.4581(4) 0.0950(3) 0.54800(19) 0.0550(13) Uani 1 1 d . . .
H20 H 0.4770 0.0812 0.5787 0.066 Uiso 1 1 calc R . .
C21 C 0.3636(4) 0.1072(3) 0.53792(18) 0.0493(12) Uani 1 1 d . . .
H21 H 0.3183 0.1020 0.5617 0.059 Uiso 1 1 calc R . .
C22 C 0.3368(3) 0.1275(3) 0.49167(17) 0.0387(10) Uani 1 1 d . . .
C23 C 0.2386(3) 0.1443(3) 0.47753(17) 0.0392(10) Uani 1 1 d . . .
C24 C 0.1601(4) 0.1421(4) 0.5078(2) 0.0521(13) Uani 1 1 d . . .
H24 H 0.1675 0.1261 0.5394 0.063 Uiso 1 1 calc R . .
C25 C 0.0725(4) 0.1633(4) 0.4910(2) 0.0589(15) Uani 1 1 d . . .
H25 H 0.0203 0.1613 0.5111 0.071 Uiso 1 1 calc R . .
C26 C 0.0612(4) 0.1878(3) 0.4442(2) 0.0522(13) Uani 1 1 d . . .
H26 H 0.0022 0.2040 0.4326 0.063 Uiso 1 1 calc R . .
C27 C 0.1399(3) 0.1875(3) 0.4152(2) 0.0446(11) Uani 1 1 d . . .
H27 H 0.1327 0.2027 0.3835 0.053 Uiso 1 1 calc R . .
C28 C 0.8742(7) 0.3195(6) 0.3062(4) 0.111(3) Uani 1 1 d . . .
H28A H 0.8629 0.3180 0.2722 0.134 Uiso 1 1 calc R . .
H28B H 0.8478 0.2677 0.3199 0.134 Uiso 1 1 calc R . .
Cl1 Cl 0.81874(18) 0.40856(13) 0.33056(7) 0.0969(6) Uani 1 1 d . . .
Cl2 Cl 1.0013(2) 0.3229(2) 0.31739(10) 0.1373(10) Uani 1 1 d . . .
F1 F 0.8318(4) 0.1857(4) 0.39074(17) 0.1171(18) Uani 1 1 d . . .
F2 F 0.8313(4) 0.1859(3) 0.46683(19) 0.1102(16) Uani 1 1 d . . .
F3 F 0.8594(4) 0.0639(3) 0.4274(2) 0.126(2) Uani 1 1 d . . .
F4 F 0.7286(3) 0.0780(4) 0.46835(19) 0.1137(17) Uani 1 1 d . . .
F5 F 0.7202(6) 0.0778(4) 0.3924(2) 0.166(3) Uani 1 1 d . . .
F6 F 0.6949(4) 0.1983(3) 0.4264(3) 0.138(2) Uani 1 1 d . . .
N1 N 0.3218(3) 0.0392(2) 0.37520(14) 0.0385(8) Uani 1 1 d . . .
N2 N 0.2748(3) 0.1763(2) 0.32858(13) 0.0362(8) Uani 1 1 d . . .
N3 N 0.4712(3) 0.1714(2) 0.35171(13) 0.0366(8) Uani 1 1 d . . .
N4 N 0.3808(3) 0.2912(2) 0.39889(13) 0.0348(8) Uani 1 1 d . . .
N5 N 0.4019(3) 0.1353(2) 0.45652(13) 0.0344(8) Uani 1 1 d . . .
N6 N 0.2269(3) 0.1659(2) 0.43112(14) 0.0355(8) Uani 1 1 d . . .
O1 O 0.3508(3) -0.0253(2) 0.39834(14) 0.0549(10) Uani 1 1 d . . .
O2 O 0.2531(3) 0.2453(2) 0.30745(13) 0.0537(9) Uani 1 1 d . . .
O3 O 0.0947(3) -0.0007(3) 0.21793(15) 0.0715(12) Uani 1 1 d . . .
P1 P 0.77745(11) 0.13005(11) 0.42726(7) 0.0649(4) Uani 1 1 d . . .
Ru1 Ru 0.34605(2) 0.16176(2) 0.389432(12) 0.03193(14) Uani 1 1 d . . .


_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
C1 N1 1.382(6) . ?
C1 C6 1.392(7) . ?
C1 C2 1.415(7) . ?
C2 N2 1.383(6) . ?
C2 C3 1.398(7) . ?
C3 C4 1.383(7) . ?
C4 O3 1.367(7) . ?
C4 C5 1.410(8) . ?
C5 C6 1.353(8) . ?
C7 O3 1.438(8) . ?
C8 N3 1.350(6) . ?
C8 C9 1.382(7) . ?
C9 C10 1.368(8) . ?
C10 C11 1.379(8) . ?
C11 C12 1.378(7) . ?
C12 N3 1.354(6) . ?
C12 C13 1.474(7) . ?
C13 N4 1.351(6) . ?
C13 C14 1.392(7) . ?
C14 C15 1.380(8) . ?
C15 C16 1.359(8) . ?
C16 C17 1.378(7) . ?
C17 N4 1.341(6) . ?
C18 N5 1.355(6) . ?
C18 C19 1.374(7) . ?
C19 C20 1.360(8) . ?
C20 C21 1.377(8) . ?
C21 C22 1.393(7) . ?
C22 N5 1.357(6) . ?
C22 C23 1.466(7) . ?
C23 N6 1.360(6) . ?
C23 C24 1.398(7) . ?
C24 C25 1.364(8) . ?
C25 C26 1.381(9) . ?
C26 C27 1.378(7) . ?
C27 N6 1.350(6) . ?
C28 Cl1 1.736(10) . ?
C28 Cl2 1.822(11) . ?
F1 P1 1.549(5) . ?
F2 P1 1.606(5) . ?
F3 P1 1.549(4) . ?
F4 P1 1.573(5) . ?
F5 P1 1.511(6) . ?
F6 P1 1.579(5) . ?
N1 O1 1.265(5) . ?
N1 Ru1 1.982(4) . ?
N2 O2 1.265(5) . ?
N2 Ru1 2.000(4) . ?
N3 Ru1 2.067(4) . ?
N4 Ru1 2.094(4) . ?
N5 Ru1 2.089(4) . ?
N6 Ru1 2.053(4) . ?

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 C1 C6 125.0(4) . . ?
N1 C1 C2 115.3(4) . . ?
C6 C1 C2 119.7(5) . . ?
N2 C2 C3 124.5(4) . . ?
N2 C2 C1 115.2(4) . . ?
C3 C2 C1 120.3(4) . . ?
C4 C3 C2 118.1(5) . . ?
O3 C4 C3 123.7(5) . . ?
O3 C4 C5 114.8(5) . . ?
C3 C4 C5 121.5(5) . . ?
C6 C5 C4 120.0(5) . . ?
C5 C6 C1 120.4(5) . . ?
N3 C8 C9 121.8(5) . . ?
C10 C9 C8 119.6(5) . . ?
C9 C10 C11 118.9(5) . . ?
C12 C11 C10 119.7(5) . . ?
N3 C12 C11 121.5(5) . . ?
N3 C12 C13 114.8(4) . . ?
C11 C12 C13 123.6(4) . . ?
N4 C13 C14 121.4(4) . . ?
N4 C13 C12 115.1(4) . . ?
C14 C13 C12 123.5(4) . . ?
C15 C14 C13 119.3(5) . . ?
C16 C15 C14 119.1(5) . . ?
C15 C16 C17 119.2(5) . . ?
N4 C17 C16 123.1(5) . . ?
N5 C18 C19 122.4(5) . . ?
C20 C19 C18 119.5(5) . . ?
C19 C20 C21 119.7(5) . . ?
C20 C21 C22 119.2(5) . . ?
N5 C22 C21 121.2(5) . . ?
N5 C22 C23 115.3(4) . . ?
C21 C22 C23 123.5(4) . . ?
N6 C23 C24 119.7(5) . . ?
N6 C23 C22 114.9(4) . . ?
C24 C23 C22 125.4(5) . . ?
C25 C24 C23 120.1(6) . . ?
C24 C25 C26 120.2(5) . . ?
C27 C26 C25 118.0(5) . . ?
N6 C27 C26 122.6(5) . . ?
Cl1 C28 Cl2 110.7(5) . . ?
O1 N1 C1 118.4(4) . . ?
O1 N1 Ru1 127.3(3) . . ?
C1 N1 Ru1 114.3(3) . . ?
O2 N2 C2 117.8(4) . . ?
O2 N2 Ru1 128.4(3) . . ?
C2 N2 Ru1 113.6(3) . . ?
C8 N3 C12 118.3(4) . . ?
C8 N3 Ru1 125.3(3) . . ?
C12 N3 Ru1 115.9(3) . . ?
C17 N4 C13 117.8(4) . . ?
C17 N4 Ru1 126.9(3) . . ?
C13 N4 Ru1 115.2(3) . . ?
C18 N5 C22 118.1(4) . . ?
C18 N5 Ru1 126.9(3) . . ?
C22 N5 Ru1 115.0(3) . . ?
C27 N6 C23 119.4(4) . . ?
C27 N6 Ru1 124.3(3) . . ?
C23 N6 Ru1 116.3(3) . . ?
C4 O3 C7 116.3(5) . . ?
F5 P1 F3 92.4(4) . . ?
F5 P1 F1 97.8(4) . . ?
F3 P1 F1 90.2(3) . . ?
F5 P1 F4 88.1(4) . . ?
F3 P1 F4 89.0(3) . . ?
F1 P1 F4 174.2(3) . . ?
F5 P1 F6 87.6(4) . . ?
F3 P1 F6 178.9(4) . . ?
F1 P1 F6 88.7(3) . . ?
F4 P1 F6 92.1(3) . . ?
F5 P1 F2 175.7(4) . . ?
F3 P1 F2 90.3(3) . . ?
F1 P1 F2 85.6(3) . . ?
F4 P1 F2 88.7(3) . . ?
F6 P1 F2 89.7(3) . . ?
N1 Ru1 N2 81.34(16) . . ?
N1 Ru1 N6 90.27(14) . . ?
N2 Ru1 N6 94.27(15) . . ?
N1 Ru1 N3 96.53(15) . . ?
N2 Ru1 N3 88.91(15) . . ?
N6 Ru1 N3 172.86(14) . . ?
N1 Ru1 N5 93.31(15) . . ?
N2 Ru1 N5 170.92(14) . . ?
N6 Ru1 N5 78.35(15) . . ?
N3 Ru1 N5 99.03(14) . . ?
N1 Ru1 N4 174.44(15) . . ?
N2 Ru1 N4 96.74(14) . . ?
N6 Ru1 N4 95.09(14) . . ?
N3 Ru1 N4 78.18(14) . . ?
N5 Ru1 N4 89.25(14) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.092
#===END
_database_code_depnum_ccdc_archive 'CCDC 994518'
