# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

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

data_a
_database_code_depnum_ccdc_archive 'CCDC 1513622'
_audit_update_record             
;
2016-10-31 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H45 Co F6 N11 O8 P Ru S0'
_chemical_formula_weight         1112.84

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Cmc2(1)

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

_cell_length_a                   17.335(4)
_cell_length_b                   14.154(4)
_cell_length_c                   20.474(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5023.6(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    6177
_cell_measurement_theta_min      2.1064
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       Prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.762
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2264
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8353
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(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  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19106
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_sigmaI/netI    0.1145
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         27.49
_reflns_number_total             5909
_reflns_number_gt                4686
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1400P)²+1.8111P] 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   0.08(4)
_refine_ls_number_reflns         5909
_refine_ls_number_parameters     330
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0676
_refine_ls_wR_factor_ref         0.2046
_refine_ls_wR_factor_gt          0.1916
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.0000 0.50544(4) 0.63481(5) 0.02012(17) Uani 1 2 d S . .
Co1 Co 0.0000 0.57964(7) 0.38373(8) 0.0275(3) Uani 1 2 d S . .
C1 C 0.0931(4) 0.3229(4) 0.6316(6) 0.0441(18) Uani 1 1 d . . .
H1A H 0.0614 0.3072 0.6666 0.053 Uiso 1 1 calc R . .
C2 C 0.1409(5) 0.2542(6) 0.6106(5) 0.055(2) Uani 1 1 d . . .
H2A H 0.1414 0.1955 0.6310 0.066 Uiso 1 1 calc R . .
C3 C 0.1868(5) 0.3669(6) 0.5356(4) 0.0434(18) Uani 1 1 d . . .
H3A H 0.2212 0.3868 0.5036 0.052 Uiso 1 1 calc R . .
C4 C 0.1902(5) 0.2728(5) 0.5575(4) 0.0391(17) Uani 1 1 d . . .
C5 C 0.1358(4) 0.4287(5) 0.5594(3) 0.0328(15) Uani 1 1 d . . .
H5A H 0.1347 0.4888 0.5410 0.039 Uiso 1 1 calc R . .
C6 C 0.2308(6) 0.1110(7) 0.5477(8) 0.089(4) Uani 1 1 d . . .
H6A H 0.1902 0.1033 0.5792 0.134 Uiso 1 1 calc R . .
H6B H 0.2790 0.0919 0.5667 0.134 Uiso 1 1 calc R . .
H6C H 0.2202 0.0727 0.5101 0.134 Uiso 1 1 calc R . .
C7 C 0.2918(7) 0.2339(10) 0.4808(5) 0.082(4) Uani 1 1 d . . .
H7A H 0.2890 0.3007 0.4727 0.123 Uiso 1 1 calc R . .
H7B H 0.2820 0.2002 0.4410 0.123 Uiso 1 1 calc R . .
H7C H 0.3423 0.2182 0.4967 0.123 Uiso 1 1 calc R . .
C8 C 0.0917(3) 0.6879(4) 0.6304(4) 0.0287(12) Uani 1 1 d . . .
H8A H 0.0629 0.6979 0.5927 0.034 Uiso 1 1 calc R . .
C9 C 0.1824(5) 0.6550(7) 0.7386(4) 0.050(2) Uani 1 1 d . . .
H9A H 0.2156 0.6390 0.7726 0.060 Uiso 1 1 calc R . .
C10 C 0.1406(5) 0.7590(5) 0.6525(4) 0.0410(18) Uani 1 1 d . . .
H10A H 0.1453 0.8147 0.6287 0.049 Uiso 1 1 calc R . .
C11 C 0.1833(5) 0.7475(6) 0.7109(4) 0.049(2) Uani 1 1 d . . .
C12 C 0.1311(4) 0.5901(5) 0.7137(3) 0.0343(15) Uani 1 1 d . . .
H12A H 0.1283 0.5316 0.7342 0.041 Uiso 1 1 calc R . .
C13 C 0.2229(8) 0.9143(8) 0.7105(6) 0.080(4) Uani 1 1 d . . .
H13A H 0.1837 0.9201 0.6776 0.120 Uiso 1 1 calc R . .
H13B H 0.2723 0.9286 0.6918 0.120 Uiso 1 1 calc R . .
H13C H 0.2123 0.9577 0.7454 0.120 Uiso 1 1 calc R . .
C14 C 0.2812(9) 0.7955(12) 0.7894(5) 0.119(7) Uani 1 1 d . . .
H14A H 0.2743 0.7308 0.8023 0.179 Uiso 1 1 calc R . .
H14B H 0.2727 0.8359 0.8264 0.179 Uiso 1 1 calc R . .
H14C H 0.3327 0.8043 0.7734 0.179 Uiso 1 1 calc R . .
C15 C -0.0691(6) 0.2935(5) 0.4037(4) 0.054(2) Uani 1 1 d . . .
H15A H -0.1158 0.2617 0.4079 0.065 Uiso 1 1 calc R . .
C16 C -0.0669(4) 0.3887(4) 0.3932(3) 0.0329(14) Uani 1 1 d . . .
C17 C 0.0000 0.2461(8) 0.4079(7) 0.071(5) Uani 1 2 d S . .
H17A H 0.0000 0.1809 0.4136 0.086 Uiso 1 2 calc SR . .
C18 C -0.1356(4) 0.4555(5) 0.3875(5) 0.0354(13) Uani 1 1 d . . .
C19 C 0.0000 0.4528(6) 0.7273(4) 0.0251(17) Uani 1 2 d S . .
C20 C 0.0000 0.5589(6) 0.5411(4) 0.0226(16) Uani 1 2 d S . .
C21 C 0.0000 0.7927(8) 0.4227(6) 0.059(3) Uani 1 2 d S . .
H21A H 0.0000 0.8530 0.4013 0.088 Uiso 1 2 d SR . .
H21B H -0.0452 0.7872 0.4495 0.088 Uiso 0.50 1 d PR . .
C22 C 0.0000 0.8706(15) 0.230(3) 0.206(18) Uani 1 2 d S . 1
C23 C -0.3141(12) 0.5762(14) 0.3785(13) 0.072(5) Uani 0.50 1 d P A 2
N1 N 0.0850(3) 0.6047(4) 0.6622(3) 0.0274(11) Uani 1 1 d . . .
N2 N 0.2234(5) 0.8200(7) 0.7354(4) 0.072(3) Uani 1 1 d . . .
N3 N 0.0855(3) 0.4099(3) 0.6087(2) 0.0211(10) Uani 1 1 d . . .
N4 N 0.2353(4) 0.2083(5) 0.5286(4) 0.058(2) Uani 1 1 d . . .
N5 N 0.0000 0.4317(4) 0.3872(6) 0.0146(11) Uani 1 2 d SU . .
N6 N 0.0000 0.5839(5) 0.4875(4) 0.0289(17) Uani 1 2 d S . .
N7 N 0.0000 0.4242(5) 0.7806(4) 0.0326(18) Uani 1 2 d S . .
P1 P 0.0000 1.0213(2) 0.0733(2) 0.0637(10) Uani 1 2 d SD . .
F1 F 0.0000 1.1236(14) 0.1174(15) 0.46(3) Uiso 1 2 d SD . .
F2 F 0.0741(8) 0.9813(9) 0.1163(6) 0.200(6) Uiso 1 1 d D . .
F3 F 0.0000 0.9183(12) 0.0334(12) 0.351(17) Uiso 1 2 d SD . .
F4 F 0.0676(10) 1.0687(11) 0.0266(7) 0.288(8) Uiso 1 1 d D . .
O1 O -0.2015(2) 0.4181(4) 0.3859(3) 0.0527(12) Uani 1 1 d . . .
O2 O -0.1211(3) 0.5411(3) 0.3858(3) 0.0397(10) Uani 1 1 d . . .
O3 O 0.0000 0.7214(4) 0.3768(4) 0.065(3) Uani 1 2 d S . .
H3C H 0.0292 0.7376 0.3454 0.078 Uiso 0.50 1 d PR . .
O4 O 0.0638(8) 0.8220(7) 0.2774(5) 0.056(3) Uani 0.50 1 d P B 1
O5 O -0.3787(8) 0.5268(10) 0.3668(7) 0.073(4) Uani 0.50 1 d P A 2
O6 O -0.3407(6) 0.4557(8) 0.3381(5) 0.048(2) Uani 0.50 1 d P C 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C19 2.034(9) . ?
Ru1 C20 2.062(8) . ?
Ru1 N3 2.077(5) 4 ?
Ru1 N3 2.077(5) . ?
Ru1 N1 2.112(6) . ?
Ru1 N1 2.112(5) 4 ?
Co1 O3 2.012(6) . ?
Co1 N5 2.095(6) . ?
Co1 N7 2.113(8) 2_564 ?
Co1 N6 2.124(8) . ?
Co1 O2 2.170(5) . ?
Co1 O2 2.170(5) 4 ?
C1 N3 1.324(8) . ?
C1 C2 1.348(11) . ?
C2 C4 1.408(12) . ?
C3 C5 1.335(10) . ?
C3 C4 1.407(11) . ?
C4 N4 1.340(9) . ?
C5 N3 1.360(8) . ?
C6 N4 1.433(14) . ?
C7 N4 1.431(14) . ?
C8 N1 1.351(8) . ?
C8 C10 1.392(9) . ?
C9 C12 1.377(10) . ?
C9 C11 1.427(13) . ?
C10 C11 1.416(12) . ?
C11 N2 1.337(10) . ?
C12 N1 1.339(9) . ?
C13 N2 1.429(15) . ?
C14 N2 1.532(18) . ?
C15 C16 1.365(9) . ?
C15 C17 1.375(11) . ?
C16 N5 1.315(7) . ?
C16 C18 1.525(9) . ?
C17 C15 1.375(11) 4 ?
C18 O2 1.238(8) . ?
C18 O1 1.259(7) . ?
C19 N7 1.164(12) . ?
C20 N6 1.155(10) . ?
C21 O3 1.379(13) . ?
C22 O4 1.63(3) . ?
C22 O4 1.63(3) 4 ?
C23 O5 1.34(2) . ?
N5 C16 1.315(7) 4 ?
N7 Co1 2.113(8) 2_565 ?
P1 F4 1.655(13) . ?
P1 F4 1.655(13) 4 ?
P1 F2 1.658(11) . ?
P1 F2 1.658(11) 4 ?
P1 F3 1.671(13) . ?
P1 F1 1.707(13) . ?

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
C19 Ru1 C20 180.0(4) . . ?
C19 Ru1 N3 90.1(2) . 4 ?
C20 Ru1 N3 90.0(2) . 4 ?
C19 Ru1 N3 90.1(2) . . ?
C20 Ru1 N3 90.0(2) . . ?
N3 Ru1 N3 91.1(3) 4 . ?
C19 Ru1 N1 89.8(2) . . ?
C20 Ru1 N1 90.2(2) . . ?
N3 Ru1 N1 178.7(2) 4 . ?
N3 Ru1 N1 90.20(17) . . ?
C19 Ru1 N1 89.8(2) . 4 ?
C20 Ru1 N1 90.2(2) . 4 ?
N3 Ru1 N1 90.20(17) 4 4 ?
N3 Ru1 N1 178.7(3) . 4 ?
N1 Ru1 N1 88.5(3) . 4 ?
O3 Co1 N5 177.9(3) . . ?
O3 Co1 N7 87.4(3) . 2_564 ?
N5 Co1 N7 90.5(4) . 2_564 ?
O3 Co1 N6 92.4(3) . . ?
N5 Co1 N6 89.7(4) . . ?
N7 Co1 N6 179.9(3) 2_564 . ?
O3 Co1 O2 104.61(12) . . ?
N5 Co1 O2 75.40(13) . . ?
N7 Co1 O2 90.8(2) 2_564 . ?
N6 Co1 O2 89.3(2) . . ?
O3 Co1 O2 104.61(13) . 4 ?
N5 Co1 O2 75.40(12) . 4 ?
N7 Co1 O2 90.8(2) 2_564 4 ?
N6 Co1 O2 89.3(2) . 4 ?
O2 Co1 O2 150.8(2) . 4 ?
N3 C1 C2 128.3(8) . . ?
C1 C2 C4 119.0(8) . . ?
C5 C3 C4 122.1(7) . . ?
N4 C4 C3 121.9(8) . . ?
N4 C4 C2 124.6(8) . . ?
C3 C4 C2 113.4(7) . . ?
C3 C5 N3 124.6(6) . . ?
N1 C8 C10 121.8(7) . . ?
C12 C9 C11 118.1(8) . . ?
C8 C10 C11 120.6(7) . . ?
N2 C11 C10 120.0(9) . . ?
N2 C11 C9 124.1(9) . . ?
C10 C11 C9 115.9(7) . . ?
N1 C12 C9 125.1(7) . . ?
C16 C15 C17 117.8(8) . . ?
N5 C16 C15 119.8(7) . . ?
N5 C16 C18 113.2(5) . . ?
C15 C16 C18 127.0(7) . . ?
C15 C17 C15 121.2(11) 4 . ?
O2 C18 O1 126.5(6) . . ?
O2 C18 C16 116.8(5) . . ?
O1 C18 C16 116.8(6) . . ?
N7 C19 Ru1 178.8(7) . . ?
N6 C20 Ru1 176.3(7) . . ?
O4 C22 O4 86(2) . 4 ?
C12 N1 C8 117.5(6) . . ?
C12 N1 Ru1 121.6(4) . . ?
C8 N1 Ru1 120.8(5) . . ?
C11 N2 C13 125.5(10) . . ?
C11 N2 C14 115.8(11) . . ?
C13 N2 C14 118.2(9) . . ?
C1 N3 C5 112.4(6) . . ?
C1 N3 Ru1 125.8(5) . . ?
C5 N3 Ru1 121.4(4) . . ?
C4 N4 C7 121.9(9) . . ?
C4 N4 C6 120.1(9) . . ?
C7 N4 C6 117.9(8) . . ?
C16 N5 C16 123.6(8) 4 . ?
C16 N5 Co1 117.8(4) 4 . ?
C16 N5 Co1 117.8(4) . . ?
C20 N6 Co1 160.5(7) . . ?
C19 N7 Co1 161.2(7) . 2_565 ?
F4 P1 F4 90.2(12) . 4 ?
F4 P1 F2 84.1(7) . . ?
F4 P1 F2 174.1(9) 4 . ?
F4 P1 F2 174.1(9) . 4 ?
F4 P1 F2 84.1(7) 4 4 ?
F2 P1 F2 101.6(10) . 4 ?
F4 P1 F3 94.2(8) . . ?
F4 P1 F3 94.2(8) 4 . ?
F2 P1 F3 87.8(6) . . ?
F2 P1 F3 87.8(6) 4 . ?
F4 P1 F1 87.8(7) . . ?
F4 P1 F1 87.8(7) 4 . ?
F2 P1 F1 90.4(7) . . ?
F2 P1 F1 90.4(7) 4 . ?
F3 P1 F1 177.2(14) . . ?
C18 O2 Co1 116.3(4) . . ?
C21 O3 Co1 132.9(7) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.578
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.153
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1513623'
_audit_update_record             
;
2016-10-31 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H46 Co N11 O8.25 Ru S0.25'
_chemical_formula_weight         956.87

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   45.67(3)
_cell_length_b                   9.691(7)
_cell_length_c                   22.736(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.931(16)
_cell_angle_gamma                90.00
_cell_volume                     10039(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    13381
_cell_measurement_theta_min      2.0601
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       Prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.386
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.097
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3936
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7020
_exptl_absorpt_process_details   'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(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  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30500
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_av_sigmaI/netI    0.0876
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8728
_reflns_number_gt                5264
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0100P)²+270.0000P] 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         8728
_refine_ls_number_parameters     556
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.1648
_refine_ls_R_factor_gt           0.1172
_refine_ls_wR_factor_ref         0.2408
_refine_ls_wR_factor_gt          0.2165
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      1.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.137525(17) 0.05648(8) 0.54881(4) 0.0509(3) Uani 1 1 d . . .
Co1 Co 0.12171(3) -0.44307(15) 0.50341(10) 0.0827(6) Uani 1 1 d . . .
N1 N 0.13864(18) -0.2719(8) 0.5382(5) 0.066(3) Uani 1 1 d . . .
N2 N 0.12611(16) 0.0575(8) 0.4573(4) 0.0490(19) Uani 1 1 d . . .
N3 N 0.0956(2) 0.0981(15) 0.2774(5) 0.100(4) Uani 1 1 d . . .
N4 N 0.14842(14) 0.0543(8) 0.6395(3) 0.0451(18) Uani 1 1 d . . .
N5 N 0.1815(2) 0.0862(11) 0.8183(4) 0.078(3) Uani 1 1 d . . .
N6 N 0.18272(16) 0.0630(7) 0.5377(3) 0.0465(18) Uani 1 1 d . . .
N7 N 0.27602(19) 0.0463(9) 0.5377(5) 0.075(3) Uani 1 1 d . . .
N8 N 0.09184(16) 0.0501(7) 0.5633(4) 0.0490(19) Uani 1 1 d . . .
N9 N -0.00031(19) 0.0294(10) 0.5771(5) 0.073(3) Uani 1 1 d . . .
N10 N 0.0856(2) -0.4686(9) 0.4492(6) 0.084(3) Uani 1 1 d . . .
N11 N 0.13674(19) 0.3845(8) 0.5409(4) 0.061(2) Uani 1 1 d . . .
C1 C 0.13885(18) -0.1523(9) 0.5441(4) 0.043(2) Uani 1 1 d . . .
C2 C 0.1275(3) 0.1661(13) 0.3608(5) 0.068(3) Uani 1 1 d . . .
H2A H 0.1359 0.2342 0.3386 0.081 Uiso 1 1 calc R . .
C3 C 0.1051(2) -0.0275(12) 0.4310(5) 0.064(3) Uani 1 1 d . . .
H3A H 0.0965 -0.0913 0.4549 0.077 Uiso 1 1 calc R . .
C4 C 0.0956(2) -0.0264(13) 0.3710(5) 0.067(3) Uani 1 1 d . . .
H4A H 0.0827 -0.0935 0.3556 0.080 Uiso 1 1 calc R . .
C5 C 0.1061(2) 0.0796(15) 0.3336(6) 0.077(4) Uani 1 1 d . . .
C6 C 0.1365(2) 0.1529(10) 0.4195(5) 0.059(3) Uani 1 1 d . . .
H6A H 0.1508 0.2138 0.4348 0.071 Uiso 1 1 calc R . .
C7 C 0.0736(3) -0.0135(18) 0.2507(7) 0.117(5) Uani 1 1 d U . .
H7A H 0.0676 -0.0724 0.2817 0.176 Uiso 1 1 calc R . .
H7B H 0.0830 -0.0678 0.2222 0.176 Uiso 1 1 calc R . .
H7C H 0.0567 0.0314 0.2320 0.176 Uiso 1 1 calc R . .
C8 C 0.1064(3) 0.2017(16) 0.2383(6) 0.099(5) Uani 1 1 d . . .
H8A H 0.1185 0.2664 0.2608 0.149 Uiso 1 1 calc R . .
H8B H 0.0901 0.2493 0.2187 0.149 Uiso 1 1 calc R . .
H8C H 0.1177 0.1580 0.2095 0.149 Uiso 1 1 calc R . .
C9 C 0.1472(3) 0.1607(12) 0.7372(5) 0.067(3) Uani 1 1 d . . .
H9A H 0.1385 0.2249 0.7610 0.081 Uiso 1 1 calc R . .
C10 C 0.1378(2) 0.1481(10) 0.6778(5) 0.060(3) Uani 1 1 d . . .
H10A H 0.1233 0.2083 0.6629 0.071 Uiso 1 1 calc R . .
C11 C 0.1704(2) 0.0729(11) 0.7612(5) 0.057(3) Uani 1 1 d . . .
C12 C 0.1808(3) -0.0261(12) 0.7233(5) 0.072(3) Uani 1 1 d . . .
H12A H 0.1954 -0.0875 0.7368 0.086 Uiso 1 1 calc R . .
C13 C 0.1694(2) -0.0326(11) 0.6652(5) 0.064(3) Uani 1 1 d . . .
H13A H 0.1765 -0.1017 0.6416 0.076 Uiso 1 1 calc R . .
C14 C 0.1708(3) 0.1886(13) 0.8577(5) 0.085(4) Uani 1 1 d . . .
H14A H 0.1572 0.2486 0.8361 0.128 Uiso 1 1 calc R . .
H14B H 0.1870 0.2417 0.8747 0.128 Uiso 1 1 calc R . .
H14C H 0.1611 0.1435 0.8885 0.128 Uiso 1 1 calc R . .
C15 C 0.2021(4) -0.0155(19) 0.8421(6) 0.122(6) Uani 1 1 d . . .
H15A H 0.2071 -0.0772 0.8113 0.182 Uiso 1 1 calc R . .
H15B H 0.1934 -0.0668 0.8725 0.182 Uiso 1 1 calc R . .
H15C H 0.2195 0.0298 0.8583 0.182 Uiso 1 1 calc R . .
C16 C 0.2315(2) 0.1573(11) 0.5672(6) 0.070(3) Uani 1 1 d . . .
H16A H 0.2424 0.2258 0.5872 0.085 Uiso 1 1 calc R . .
C17 C 0.2011(2) 0.1555(11) 0.5680(5) 0.066(3) Uani 1 1 d . . .
H17A H 0.1924 0.2218 0.5907 0.079 Uiso 1 1 calc R . .
C18 C 0.2458(2) 0.0527(10) 0.5352(5) 0.056(3) Uani 1 1 d . . .
C19 C 0.1972(2) -0.0316(10) 0.5060(5) 0.054(3) Uani 1 1 d . . .
H19A H 0.1858 -0.0966 0.4847 0.065 Uiso 1 1 calc R . .
C20 C 0.2274(2) -0.0393(11) 0.5027(5) 0.065(3) Uani 1 1 d . . .
H20A H 0.2354 -0.1056 0.4790 0.078 Uiso 1 1 calc R . .
C21 C 0.2905(3) -0.0574(17) 0.5020(7) 0.113(6) Uani 1 1 d . . .
H21A H 0.2758 -0.1118 0.4804 0.169 Uiso 1 1 calc R . .
H21B H 0.3026 -0.1163 0.5275 0.169 Uiso 1 1 calc R . .
H21C H 0.3024 -0.0115 0.4749 0.169 Uiso 1 1 calc R . .
C22 C 0.2936(2) 0.1438(14) 0.5747(7) 0.094(5) Uani 1 1 d . . .
H22A H 0.2808 0.2025 0.5952 0.140 Uiso 1 1 calc R . .
H22B H 0.3053 0.1991 0.5503 0.140 Uiso 1 1 calc R . .
H22C H 0.3061 0.0938 0.6027 0.140 Uiso 1 1 calc R . .
C23 C 0.0440(2) 0.1607(12) 0.5568(7) 0.092(5) Uani 1 1 d . . .
H23A H 0.0333 0.2407 0.5486 0.110 Uiso 1 1 calc R . .
C24 C 0.0730(2) 0.1574(11) 0.5521(7) 0.087(5) Uani 1 1 d . . .
H24A H 0.0814 0.2388 0.5395 0.105 Uiso 1 1 calc R . .
C25 C 0.0301(2) 0.0378(10) 0.5750(5) 0.061(3) Uani 1 1 d . . .
C26 C 0.0482(2) -0.0736(12) 0.5895(5) 0.061(3) Uani 1 1 d . . .
H26A H 0.0405 -0.1539 0.6046 0.074 Uiso 1 1 calc R . .
C27 C 0.0787(2) -0.0645(11) 0.5813(4) 0.054(2) Uani 1 1 d . . .
H27A H 0.0902 -0.1426 0.5888 0.065 Uiso 1 1 calc R . .
C28 C -0.0133(3) -0.0987(13) 0.5997(7) 0.100(5) Uani 1 1 d . . .
H28A H 0.0018 -0.1664 0.6071 0.150 Uiso 1 1 calc R . .
H28B H -0.0278 -0.1336 0.5709 0.150 Uiso 1 1 calc R . .
H28C H -0.0223 -0.0789 0.6356 0.150 Uiso 1 1 calc R . .
C29 C -0.0193(3) 0.1497(13) 0.5644(7) 0.101(5) Uani 1 1 d . . .
H29A H -0.0079 0.2231 0.5491 0.152 Uiso 1 1 calc R . .
H29B H -0.0275 0.1797 0.6000 0.152 Uiso 1 1 calc R . .
H29C H -0.0348 0.1249 0.5358 0.152 Uiso 1 1 calc R . .
C30 C 0.1200(4) -0.4705(17) 0.3804(9) 0.101(5) Uani 1 1 d . . .
C31 C 0.0596(3) -0.4510(13) 0.5368(7) 0.079(3) Uani 1 1 d U . .
C32 C 0.0644(3) -0.5292(16) 0.3501(8) 0.107(5) Uani 1 1 d . . .
H32A H 0.0664 -0.5471 0.3104 0.129 Uiso 1 1 calc R . .
C33 C 0.0889(3) -0.4906(14) 0.3905(8) 0.090(4) Uani 1 1 d U . .
C34 C 0.0334(3) -0.5135(13) 0.4372(7) 0.088(4) Uani 1 1 d U . .
H34A H 0.0150 -0.5209 0.4518 0.105 Uiso 1 1 calc R . .
C35 C 0.0374(3) -0.5375(16) 0.3755(7) 0.100(4) Uani 1 1 d U . .
H35A H 0.0210 -0.5600 0.3510 0.120 Uiso 1 1 calc R . .
C36 C 0.0582(2) -0.4787(11) 0.4746(7) 0.077(4) Uani 1 1 d . . .
C37 C 0.13714(19) 0.2657(9) 0.5478(5) 0.048(2) Uani 1 1 d . . .
O1 O 0.08473(18) -0.4331(10) 0.5653(5) 0.099(3) Uani 1 1 d U . .
O2 O 0.03524(17) -0.4496(10) 0.5632(5) 0.099(3) Uani 1 1 d . . .
O3 O 0.13913(17) -0.4535(9) 0.4192(4) 0.084(3) Uani 1 1 d . . .
O4 O 0.1246(2) -0.4765(10) 0.3252(6) 0.106(3) Uani 1 1 d . . .
O5 O 0.4613(3) 0.1013(13) 0.8173(6) 0.148(5) Uani 1 1 d . . .
O6 O 0.5000 0.2535(18) 0.7500 0.134(6) Uani 1 2 d SU . .
O7 O 0.4084(4) 0.9354(19) 0.7970(10) 0.258(11) Uani 1 1 d . . .
O8 O 0.1956(3) 0.4306(17) 0.6935(7) 0.079(4) Uani 0.50 1 d PU . .
C40 C 0.1698(8) 0.549(4) 0.6748(16) 0.135(13) Uani 0.50 1 d PU . .
H40A H 0.1558 0.5090 0.6462 0.203 Uiso 0.50 1 d PR . .
H40B H 0.1814 0.6163 0.6559 0.203 Uiso 0.50 1 d PR . .
H40C H 0.1596 0.5924 0.7053 0.203 Uiso 0.50 1 d PR . .
O9 O 0.5000 0.4580(14) 0.2500 0.083(6) Uani 0.50 2 d SPDU . 1
S1 S 0.4925(3) 0.3219(11) 0.2305(6) 0.070(3) Uani 0.25 1 d PDU . 1
C39 C 0.5207(6) 0.219(3) 0.2194(13) 0.102(7) Uani 0.50 1 d PU . 1
H39A H 0.5137 0.1308 0.2059 0.152 Uiso 0.50 1 d PR . 1
H39B H 0.5322 0.2602 0.1902 0.152 Uiso 0.50 1 d PR . 1
H39C H 0.5326 0.2086 0.2556 0.152 Uiso 0.50 1 d PR . 1
O10 O 0.2494(16) 0.240(7) 0.756(3) 0.74(4) Uiso 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
Ru1 C37 2.027(9) . ?
Ru1 C1 2.028(9) . ?
Ru1 N4 2.088(8) . ?
Ru1 N6 2.098(8) . ?
Ru1 N2 2.111(8) . ?
Ru1 N8 2.135(8) . ?
Co1 N1 1.973(9) . ?
Co1 N11 1.977(8) 1_545 ?
Co1 N10 2.006(11) . ?
Co1 O3 2.125(10) . ?
Co1 O1 2.273(10) . ?
N1 C1 1.166(11) . ?
N2 C3 1.369(12) . ?
N2 C6 1.368(13) . ?
N3 C5 1.347(15) . ?
N3 C8 1.449(17) . ?
N3 C7 1.571(18) . ?
N4 C10 1.368(12) . ?
N4 C13 1.374(12) . ?
N5 C11 1.366(13) . ?
N5 C14 1.445(14) . ?
N5 C15 1.440(16) . ?
N6 C19 1.365(12) . ?
N6 C17 1.379(12) . ?
N7 C18 1.378(12) . ?
N7 C22 1.465(14) . ?
N7 C21 1.476(15) . ?
N8 C27 1.340(12) . ?
N8 C24 1.362(12) . ?
N9 C25 1.397(12) . ?
N9 C29 1.469(14) . ?
N9 C28 1.482(14) . ?
N10 C33 1.371(18) . ?
N10 C36 1.416(15) . ?
N11 C37 1.162(11) . ?
N11 Co1 1.977(8) 1_565 ?
C2 C6 1.375(14) . ?
C2 C5 1.400(16) . ?
C2 H2A 0.9300 . ?
C3 C4 1.404(14) . ?
C3 H3A 0.9300 . ?
C4 C5 1.436(17) . ?
C4 H4A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.395(15) . ?
C9 C11 1.439(14) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.395(15) . ?
C12 C13 1.388(14) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.389(14) . ?
C16 C18 1.433(14) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C20 1.401(14) . ?
C19 C20 1.388(13) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.337(14) . ?
C23 C25 1.424(14) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.386(14) . ?
C26 C27 1.419(13) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 O3 1.211(18) . ?
C30 O4 1.288(19) . ?
C30 C33 1.47(2) . ?
C31 O1 1.289(13) . ?
C31 O2 1.301(15) . ?
C31 C36 1.435(18) . ?
C32 C35 1.396(19) . ?
C32 C33 1.447(18) . ?
C32 H32A 0.9300 . ?
C34 C36 1.409(17) . ?
C34 C35 1.446(19) . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9300 . ?
O8 C40 1.68(4) . ?
C40 H40A 0.9601 . ?
C40 H40B 0.9599 . ?
C40 H40C 0.9600 . ?
O9 S1 1.426(9) 2_655 ?
O9 S1 1.426(10) . ?
S1 S1 1.08(2) 2_655 ?
S1 C39 1.65(3) 2_655 ?
S1 C39 1.66(3) . ?
C39 S1 1.65(3) 2_655 ?
C39 H39A 0.9601 . ?
C39 H39B 0.9599 . ?
C39 H39C 0.9601 . ?

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
C37 Ru1 C1 176.0(4) . . ?
C37 Ru1 N4 91.3(4) . . ?
C1 Ru1 N4 92.1(4) . . ?
C37 Ru1 N6 88.6(3) . . ?
C1 Ru1 N6 89.5(3) . . ?
N4 Ru1 N6 87.1(3) . . ?
C37 Ru1 N2 89.0(4) . . ?
C1 Ru1 N2 87.6(4) . . ?
N4 Ru1 N2 179.4(3) . . ?
N6 Ru1 N2 93.4(3) . . ?
C37 Ru1 N8 91.3(3) . . ?
C1 Ru1 N8 90.7(3) . . ?
N4 Ru1 N8 91.0(3) . . ?
N6 Ru1 N8 178.1(3) . . ?
N2 Ru1 N8 88.5(3) . . ?
N1 Co1 N11 115.0(4) . 1_545 ?
N1 Co1 N10 129.3(4) . . ?
N11 Co1 N10 114.0(4) 1_545 . ?
N1 Co1 O3 103.9(4) . . ?
N11 Co1 O3 102.0(4) 1_545 . ?
N10 Co1 O3 77.5(4) . . ?
N1 Co1 O1 90.2(4) . . ?
N11 Co1 O1 91.2(4) 1_545 . ?
N10 Co1 O1 76.7(4) . . ?
O3 Co1 O1 154.1(3) . . ?
C1 N1 Co1 151.8(8) . . ?
C3 N2 C6 113.2(9) . . ?
C3 N2 Ru1 123.1(7) . . ?
C6 N2 Ru1 123.3(7) . . ?
C5 N3 C8 124.1(13) . . ?
C5 N3 C7 116.9(14) . . ?
C8 N3 C7 118.4(12) . . ?
C10 N4 C13 113.8(9) . . ?
C10 N4 Ru1 123.4(7) . . ?
C13 N4 Ru1 122.5(7) . . ?
C11 N5 C14 122.2(10) . . ?
C11 N5 C15 118.8(10) . . ?
C14 N5 C15 118.5(10) . . ?
C19 N6 C17 113.6(8) . . ?
C19 N6 Ru1 124.0(6) . . ?
C17 N6 Ru1 121.9(6) . . ?
C18 N7 C22 120.1(9) . . ?
C18 N7 C21 119.4(10) . . ?
C22 N7 C21 120.4(9) . . ?
C27 N8 C24 113.6(8) . . ?
C27 N8 Ru1 122.3(6) . . ?
C24 N8 Ru1 124.0(7) . . ?
C25 N9 C29 121.4(9) . . ?
C25 N9 C28 118.9(9) . . ?
C29 N9 C28 119.2(9) . . ?
C33 N10 C36 123.1(12) . . ?
C33 N10 Co1 118.5(9) . . ?
C36 N10 Co1 118.0(10) . . ?
C37 N11 Co1 153.8(9) . 1_565 ?
N1 C1 Ru1 176.0(10) . . ?
C6 C2 C5 121.6(12) . . ?
C6 C2 H2A 119.2 . . ?
C5 C2 H2A 119.2 . . ?
N2 C3 C4 125.5(11) . . ?
N2 C3 H3A 117.2 . . ?
C4 C3 H3A 117.2 . . ?
C3 C4 C5 119.1(11) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
N3 C5 C2 122.1(13) . . ?
N3 C5 C4 123.0(13) . . ?
C2 C5 C4 114.8(11) . . ?
N2 C6 C2 125.5(10) . . ?
N2 C6 H6A 117.3 . . ?
C2 C6 H6A 117.3 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C11 119.0(10) . . ?
C10 C9 H9A 120.5 . . ?
C11 C9 H9A 120.5 . . ?
N4 C10 C9 125.2(10) . . ?
N4 C10 H10A 117.4 . . ?
C9 C10 H10A 117.4 . . ?
N5 C11 C12 122.1(10) . . ?
N5 C11 C9 121.4(10) . . ?
C12 C11 C9 116.5(10) . . ?
C13 C12 C11 119.8(10) . . ?
C13 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 . . ?
N4 C13 C12 125.6(10) . . ?
N4 C13 H13A 117.2 . . ?
C12 C13 H13A 117.2 . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 H15A 109.5 . . ?
N5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 119.3(9) . . ?
C17 C16 H16A 120.4 . . ?
C18 C16 H16A 120.4 . . ?
N6 C17 C16 125.2(9) . . ?
N6 C17 H17A 117.4 . . ?
C16 C17 H17A 117.4 . . ?
N7 C18 C20 123.9(10) . . ?
N7 C18 C16 120.1(9) . . ?
C20 C18 C16 116.0(9) . . ?
N6 C19 C20 125.7(9) . . ?
N6 C19 H19A 117.2 . . ?
C20 C19 H19A 117.2 . . ?
C19 C20 C18 120.1(10) . . ?
C19 C20 H20A 120.0 . . ?
C18 C20 H20A 120.0 . . ?
N7 C21 H21A 109.5 . . ?
N7 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N7 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N7 C22 H22A 109.5 . . ?
N7 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N7 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C25 117.9(10) . . ?
C24 C23 H23A 121.0 . . ?
C25 C23 H23A 121.0 . . ?
C23 C24 N8 128.2(10) . . ?
C23 C24 H24A 115.9 . . ?
N8 C24 H24A 115.9 . . ?
C26 C25 N9 121.7(9) . . ?
C26 C25 C23 116.7(9) . . ?
N9 C25 C23 121.6(9) . . ?
C25 C26 C27 119.6(10) . . ?
C25 C26 H26A 120.2 . . ?
C27 C26 H26A 120.2 . . ?
N8 C27 C26 123.8(9) . . ?
N8 C27 H27A 118.1 . . ?
C26 C27 H27A 118.1 . . ?
N9 C28 H28A 109.5 . . ?
N9 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N9 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N9 C29 H29A 109.5 . . ?
N9 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N9 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O3 C30 O4 123.9(16) . . ?
O3 C30 C33 124.3(18) . . ?
O4 C30 C33 111.8(16) . . ?
O1 C31 O2 121.8(14) . . ?
O1 C31 C36 119.9(13) . . ?
O2 C31 C36 118.2(11) . . ?
C35 C32 C33 114.7(16) . . ?
C35 C32 H32A 122.6 . . ?
C33 C32 H32A 122.6 . . ?
N10 C33 C32 121.8(14) . . ?
N10 C33 C30 107.7(14) . . ?
C32 C33 C30 130.5(17) . . ?
C36 C34 C35 118.4(13) . . ?
C36 C34 H34A 120.8 . . ?
C35 C34 H34A 120.8 . . ?
C32 C35 C34 124.4(14) . . ?
C32 C35 H35A 117.8 . . ?
C34 C35 H35A 117.8 . . ?
C34 C36 N10 117.7(14) . . ?
C34 C36 C31 128.3(12) . . ?
N10 C36 C31 114.0(11) . . ?
N11 C37 Ru1 172.9(10) . . ?
C31 O1 Co1 110.9(10) . . ?
C30 O3 Co1 111.5(11) . . ?
O8 C40 H40A 108.7 . . ?
O8 C40 H40B 100.3 . . ?
H40A C40 H40B 109.5 . . ?
O8 C40 H40C 118.9 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
S1 O9 S1 44.6(10) 2_655 . ?
S1 S1 O9 67.7(5) 2_655 . ?
S1 S1 C39 71.2(15) 2_655 2_655 ?
O9 S1 C39 115.7(14) . 2_655 ?
S1 S1 C39 70.6(13) 2_655 . ?
O9 S1 C39 115.3(12) . . ?
C39 S1 C39 94(2) 2_655 . ?
S1 C39 S1 38.1(10) 2_655 . ?
S1 C39 H39A 128.9 2_655 . ?
S1 C39 H39A 109.7 . . ?
S1 C39 H39B 118.1 2_655 . ?
S1 C39 H39B 109.0 . . ?
H39A C39 H39B 109.5 . . ?
S1 C39 H39C 71.9 2_655 . ?
S1 C39 H39C 109.7 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.362
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.122
