# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2014

#######################################################################
#
#                 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_compound_1

_audit_creation_date             2012-10-12T16:15:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            compound_1
_chemical_formula_moiety         'C12 H32 Co N4 O, 2(N O3)'
_chemical_formula_sum            'C12 H32 Co N6 O7'
_chemical_formula_weight         431.37
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21
_symmetry_space_group_name_Hall  P2yb

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

_cell_length_a                   9.131(3)
_cell_length_b                   12.369(4)
_cell_length_c                   9.870(4)
_cell_angle_alpha                90
_cell_angle_beta                 117.337(13)
_cell_angle_gamma                90
_cell_volume                     990.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6085
_cell_measurement_theta_min      0.896
_cell_measurement_theta_max      0.921


#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             458
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_number            28947
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         30.61
_diffrn_reflns_theta_full        30.61
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_reflns_number_total             5808
_reflns_number_gt                4808
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SIR-92
_computing_molecular_graphics    ?
_computing_publication_material  'WINGX (Farrugia)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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)+(0.0521P)²+0.4588P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5808
_refine_ls_number_parameters     247
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1185
_refine_ls_wR_factor_gt          0.096
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.060(17)
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.077

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
O4 O -0.5023(7) -0.0822(6) 0.0134(7) 0.1037(15) Uani 1 1 d . . .
C12 C 0.2840(4) 0.0936(3) 0.1517(4) 0.0319(7) Uani 1 1 d . . .
H12A H 0.3674 0.1059 0.1184 0.038 Uiso 1 1 calc R . .
H12B H 0.1878 0.0629 0.0669 0.038 Uiso 1 1 calc R . .
C13 C -0.2256(5) 0.1074(4) 0.2854(5) 0.0472(9) Uani 1 1 d . . .
H13A H -0.3215 0.0622 0.2382 0.071 Uiso 1 1 calc R . .
H13B H -0.2567 0.1815 0.2592 0.071 Uiso 1 1 calc R . .
H13C H -0.1765 0.099 0.3942 0.071 Uiso 1 1 calc R . .
O5 O 0.2429(4) 0.4858(2) 0.4115(3) 0.0534(8) Uani 1 1 d . . .
O6 O 0.0510(4) 0.5385(4) 0.1980(4) 0.0743(11) Uani 1 1 d . . .
O7 O 0.2311(4) 0.6529(3) 0.3501(5) 0.0763(11) Uani 1 1 d . . .
N7 N 0.1747(4) 0.5609(3) 0.3171(4) 0.0381(7) Uani 1 1 d . . .
N10 N -0.6399(4) -0.1168(3) -0.0612(4) 0.0381(7) Uani 1 1 d . . .
O9 O -0.7053(5) -0.1262(3) -0.2039(3) 0.0624(9) Uani 1 1 d . . .
O10 O -0.7263(5) -0.1454(3) -0.0011(5) 0.0714(11) Uani 1 1 d . . .
H4W H 0.071(8) 0.380(2) 0.353(8) 0.107 Uiso 1 1 d D . .
H3W H -0.077(3) 0.335(6) 0.282(7) 0.107 Uiso 1 1 d D . .
Co1 Co 0.12151(4) 0.16491(3) 0.33336(4) 0.02158(10) Uani 1 1 d . . .
N2 N 0.2728(3) 0.1570(3) 0.5745(3) 0.0324(5) Uani 1 1 d . . .
O1 O 0.0284(3) 0.3129(2) 0.3352(3) 0.0403(6) Uani 1 1 d D . .
N1 N 0.2275(3) 0.0054(2) 0.3437(3) 0.0267(5) Uani 1 1 d . . .
N3 N 0.2394(3) 0.1971(2) 0.1964(3) 0.0269(5) Uani 1 1 d . . .
C7 C -0.1840(5) 0.0915(3) 0.0639(4) 0.0411(8) Uani 1 1 d . . .
H7A H -0.1106 0.0683 0.0245 0.062 Uiso 1 1 calc R . .
H7B H -0.2094 0.1667 0.0412 0.062 Uiso 1 1 calc R . .
H7C H -0.2839 0.0499 0.0174 0.062 Uiso 1 1 calc R . .
N4 N -0.1045(3) 0.0753(2) 0.2307(3) 0.0280(5) Uani 1 1 d . . .
C2 C 0.3922(5) 0.0659(3) 0.6076(4) 0.0388(9) Uani 1 1 d . . .
H2A H 0.435 0.0445 0.7136 0.047 Uiso 1 1 calc R . .
H2B H 0.4842 0.0898 0.5915 0.047 Uiso 1 1 calc R . .
C8 C 0.3917(5) 0.2606(3) 0.2889(5) 0.0396(8) Uani 1 1 d . . .
H8A H 0.4648 0.2188 0.3757 0.059 Uiso 1 1 calc R . .
H8B H 0.3632 0.3263 0.3228 0.059 Uiso 1 1 calc R . .
H8C H 0.4455 0.2776 0.2277 0.059 Uiso 1 1 calc R . .
C9 C 0.1350(5) 0.2618(3) 0.0578(4) 0.0424(8) Uani 1 1 d . . .
H9A H 0.1955 0.2763 0.0019 0.064 Uiso 1 1 calc R . .
H9B H 0.1053 0.3289 0.0876 0.064 Uiso 1 1 calc R . .
H9C H 0.0369 0.2219 -0.0055 0.064 Uiso 1 1 calc R . .
C1 C 0.3101(5) -0.0294(3) 0.5062(4) 0.0372(8) Uani 1 1 d . . .
H1A H 0.3917 -0.0844 0.5207 0.045 Uiso 1 1 calc R . .
H1B H 0.2293 -0.0603 0.5331 0.045 Uiso 1 1 calc R . .
C3 C 0.3670(5) 0.2570(4) 0.6427(5) 0.0467(11) Uani 1 1 d . . .
H3A H 0.2925 0.3172 0.6162 0.07 Uiso 1 1 calc R . .
H3B H 0.4452 0.2691 0.6045 0.07 Uiso 1 1 calc R . .
H3C H 0.4244 0.2496 0.7516 0.07 Uiso 1 1 calc R . .
C5 C 0.0909(4) -0.0698(3) 0.2506(4) 0.0346(7) Uani 1 1 d . . .
H5A H 0.1235 -0.1435 0.2848 0.041 Uiso 1 1 calc R . .
H5B H 0.0677 -0.0652 0.1445 0.041 Uiso 1 1 calc R . .
C4 C 0.1620(5) 0.1369(3) 0.6451(4) 0.0463(11) Uani 1 1 d . . .
H4A H 0.2261 0.1345 0.754 0.069 Uiso 1 1 calc R . .
H4B H 0.106 0.0692 0.6092 0.069 Uiso 1 1 calc R . .
H4C H 0.0824 0.1942 0.6176 0.069 Uiso 1 1 calc R . .
C6 C -0.0630(4) -0.0411(3) 0.2652(4) 0.0359(8) Uani 1 1 d . . .
H6A H -0.1545 -0.0851 0.1952 0.043 Uiso 1 1 calc R . .
H6B H -0.045 -0.0567 0.368 0.043 Uiso 1 1 calc R . .
C10 C 0.3490(4) 0.0149(3) 0.2832(4) 0.0332(7) Uani 1 1 d . . .
H10A H 0.3663 -0.0553 0.2489 0.04 Uiso 1 1 calc R . .
H10B H 0.4538 0.0402 0.3628 0.04 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
O4 N10 1.206(5) . ?
C12 N3 1.472(4) . ?
C12 C10 1.508(5) . ?
C13 N4 1.490(4) . ?
O5 N7 1.260(4) . ?
O6 N7 1.230(4) . ?
O7 N7 1.230(5) . ?
N10 O10 1.236(4) . ?
N10 O9 1.257(4) . ?
Co1 O1 2.022(3) . ?
Co1 N3 2.117(3) . ?
Co1 N2 2.136(3) . ?
Co1 N4 2.143(3) . ?
Co1 N1 2.179(3) . ?
N2 C3 1.481(6) . ?
N2 C4 1.489(4) . ?
N2 C2 1.495(5) . ?
N1 C10 1.487(4) . ?
N1 C1 1.488(4) . ?
N1 C5 1.488(4) . ?
N3 C8 1.489(4) . ?
N3 C9 1.491(4) . ?
C7 N4 1.476(5) . ?
N4 C6 1.489(4) . ?
C2 C1 1.505(5) . ?
C5 C6 1.519(5) . ?

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
N3 C12 C10 111.0(3) . . ?
O6 N7 O7 123.3(4) . . ?
O6 N7 O5 117.8(4) . . ?
O7 N7 O5 118.8(4) . . ?
O4 N10 O10 121.6(4) . . ?
O4 N10 O9 122.9(4) . . ?
O10 N10 O9 115.6(3) . . ?
O1 Co1 N3 100.03(11) . . ?
O1 Co1 N2 95.24(13) . . ?
N3 Co1 N2 117.51(10) . . ?
O1 Co1 N4 98.91(11) . . ?
N3 Co1 N4 117.18(11) . . ?
N2 Co1 N4 119.53(11) . . ?
O1 Co1 N1 177.16(12) . . ?
N3 Co1 N1 81.69(10) . . ?
N2 Co1 N1 81.95(12) . . ?
N4 Co1 N1 82.22(10) . . ?
C3 N2 C4 107.7(3) . . ?
C3 N2 C2 108.5(3) . . ?
C4 N2 C2 110.9(3) . . ?
C3 N2 Co1 114.3(3) . . ?
C4 N2 Co1 107.3(2) . . ?
C2 N2 Co1 108.2(2) . . ?
C10 N1 C1 110.7(3) . . ?
C10 N1 C5 111.7(3) . . ?
C1 N1 C5 110.6(3) . . ?
C10 N1 Co1 107.88(19) . . ?
C1 N1 Co1 107.85(19) . . ?
C5 N1 Co1 107.99(19) . . ?
C12 N3 C8 109.5(3) . . ?
C12 N3 C9 109.9(3) . . ?
C8 N3 C9 107.7(3) . . ?
C12 N3 Co1 108.62(18) . . ?
C8 N3 Co1 108.3(2) . . ?
C9 N3 Co1 112.9(2) . . ?
C7 N4 C13 107.5(3) . . ?
C7 N4 C6 109.2(3) . . ?
C13 N4 C6 109.1(3) . . ?
C7 N4 Co1 109.4(2) . . ?
C13 N4 Co1 113.9(2) . . ?
C6 N4 Co1 107.7(2) . . ?
N2 C2 C1 110.7(3) . . ?
N1 C1 C2 110.0(3) . . ?
N1 C5 C6 110.2(3) . . ?
N4 C6 C5 110.7(3) . . ?
N1 C10 C12 109.0(3) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 991663'
#######################################################################
#
#                 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_compound_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C42 H74 Co2 N12 O2 Ru, 3(N O3), 3(C2 H3 N), H2 O'
_chemical_formula_sum            'C48 H85 Co2 N18 O12 Ru'
_chemical_formula_weight         1325.27

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'

_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                   19.577(2)
_cell_length_b                   33.296(3)
_cell_length_c                   9.372(1)
_cell_angle_alpha                90
_cell_angle_beta                 103.641(3)
_cell_angle_gamma                90
_cell_volume                     5937(1)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      25.39

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2772
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8042
_exptl_absorpt_correction_T_max  0.9742
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II Quasar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46030
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.07
_diffrn_reflns_theta_max         25.45
_reflns_number_total             10943
_reflns_number_gt                8964
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SIR-92
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  'WINGX (Farrugia)'

_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. 
Hydrogen atoms were assigned to ideal positions and refined isotropically using a riding model.
Hydrogen atoms on the water molecules were not introduced, but are taken into account in the compound formula.
;
_vrf_PLAT306_compound_2          
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O12
RESPONSE: Hydrogen atoms on this water molecule were not introduced, but are taken into account in the compound formula. 
;

_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)+(0.0592P)²+36.6107P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10943
_refine_ls_number_parameters     745
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1673
_refine_ls_wR_factor_gt          0.1568
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.007
_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 0.98195(2) 0.135174(12) 0.30311(5) 0.01342(13) Uani 1 1 d . . .
Co1 Co 0.71061(3) 0.13237(2) 0.15847(7) 0.01196(17) Uani 1 1 d . . .
Co2 Co 1.25349(4) 0.11827(2) 0.42786(8) 0.01406(17) Uani 1 1 d . . .
C48 C 1.1384(3) 0.24977(18) 0.3655(8) 0.0303(15) Uani 1 1 d . . .
C25 C 0.8755(3) 0.13802(15) 0.2363(6) 0.0156(11) Uani 1 1 d . . .
C26 C 1.0904(3) 0.13361(16) 0.3698(6) 0.0162(11) Uani 1 1 d . . .
C46 C 1.4234(4) 0.2655(2) 0.4327(7) 0.0334(15) Uani 1 1 d . . .
N5 N 1.3645(2) 0.10051(14) 0.4585(5) 0.0177(10) Uani 1 1 d . . .
O10 O 0.9343(2) 0.02271(14) -0.2267(5) 0.0367(11) Uani 1 1 d . . .
O11 O 0.8823(2) 0.02618(16) -0.0488(5) 0.0394(12) Uani 1 1 d . . .
O2 O 0.98105(19) 0.18720(11) 0.4129(4) 0.0171(8) Uani 1 1 d . . .
O1 O 0.98930(19) 0.15836(11) 0.1087(4) 0.0184(8) Uani 1 1 d . . .
N6 N 1.2389(2) 0.05526(13) 0.4039(5) 0.0167(9) Uani 1 1 d . . .
N7 N 1.2926(2) 0.14162(15) 0.6428(5) 0.0219(11) Uani 1 1 d . . .
O7 O 1.3595(3) 0.02306(14) -0.1590(5) 0.0363(11) Uani 1 1 d . . .
O9 O 0.8398(3) 0.05698(15) -0.2551(6) 0.0437(13) Uani 1 1 d . . .
N3 N 0.7017(2) 0.09145(14) 0.3249(5) 0.0184(10) Uani 1 1 d . . .
N1 N 0.5960(2) 0.12522(13) 0.0988(5) 0.0169(10) Uani 1 1 d . . .
N2 N 0.7009(2) 0.10935(13) -0.0556(5) 0.0179(10) Uani 1 1 d . . .
O6 O 1.3318(3) 0.04011(16) 0.0406(5) 0.0420(12) Uani 1 1 d . . .
N15 N 0.8859(3) 0.03547(14) -0.1759(6) 0.0230(11) Uani 1 1 d . . .
N4 N 0.6821(2) 0.19268(13) 0.1842(5) 0.0196(10) Uani 1 1 d . . .
N8 N 1.2771(2) 0.14995(14) 0.2491(5) 0.0182(10) Uani 1 1 d . . .
N11 N 0.9872(2) 0.07926(13) 0.2253(5) 0.0156(9) Uani 1 1 d . . .
O8 O 1.4195(2) 0.06849(15) -0.0199(5) 0.0404(12) Uani 1 1 d . . .
N14 N 1.3707(2) 0.04389(15) -0.0447(5) 0.0221(11) Uani 1 1 d . . .
C38 C 0.8749(3) 0.1703(2) 0.6836(6) 0.0251(13) Uani 1 1 d . . .
H38 H 0.8593 0.1495 0.7342 0.030 Uiso 1 1 calc R . .
N9 N 0.8149(2) 0.13902(14) 0.2064(5) 0.0184(10) Uani 1 1 d . . .
C29 C 1.0748(3) 0.14612(19) -0.1909(6) 0.0254(13) Uani 1 1 d . . .
H29 H 1.0885 0.1622 -0.2604 0.030 Uiso 1 1 calc R . .
C41 C 0.9239(3) 0.23204(18) 0.5370(7) 0.0233(12) Uani 1 1 d . . .
H41 H 0.9398 0.2532 0.4886 0.028 Uiso 1 1 calc R . .
O4 O 1.5557(3) 0.16414(19) 0.4954(6) 0.0555(15) Uani 1 1 d . . .
C32 C 1.0348(3) 0.09808(17) 0.0183(6) 0.0170(11) Uani 1 1 d . . .
C31 C 1.0671(3) 0.08151(18) -0.0880(6) 0.0220(12) Uani 1 1 d . . .
H31 H 1.0747 0.0540 -0.0890 0.026 Uiso 1 1 calc R . .
C16 C 1.2147(3) 0.04738(17) 0.2440(6) 0.0227(12) Uani 1 1 d . . .
H16A H 1.2485 0.0578 0.1943 0.034 Uiso 1 1 calc R . .
H16B H 1.1702 0.0602 0.2068 0.034 Uiso 1 1 calc R . .
H16C H 1.2098 0.0190 0.2274 0.034 Uiso 1 1 calc R . .
N13 N 1.5690(3) 0.18336(15) 0.6100(6) 0.0285(12) Uani 1 1 d . . .
N12 N 0.9631(2) 0.10459(14) 0.4748(5) 0.0173(10) Uani 1 1 d . . .
C47 C 1.0851(3) 0.2385(2) 0.2412(8) 0.0345(15) Uani 1 1 d . . .
H47A H 1.1010 0.2161 0.1931 0.052 Uiso 1 1 calc R . .
H47B H 1.0747 0.2607 0.1743 0.052 Uiso 1 1 calc R . .
H47C H 1.0434 0.2310 0.2721 0.052 Uiso 1 1 calc R . .
C37 C 0.9149(3) 0.16089(17) 0.5816(6) 0.0182(11) Uani 1 1 d . . .
C30 C 1.0874(3) 0.10541(19) -0.1896(6) 0.0250(13) Uani 1 1 d . . .
H30 H 1.1097 0.0942 -0.2575 0.030 Uiso 1 1 calc R . .
C24 C 1.2211(3) 0.14764(19) 0.1114(7) 0.0265(13) Uani 1 1 d . . .
H24A H 1.1778 0.1577 0.1290 0.040 Uiso 1 1 calc R . .
H24B H 1.2148 0.1202 0.0795 0.040 Uiso 1 1 calc R . .
H24C H 1.2343 0.1635 0.0368 0.040 Uiso 1 1 calc R . .
C18 C 1.3703(3) 0.14397(19) 0.6732(7) 0.0253(13) Uani 1 1 d . . .
H18A H 1.3895 0.1463 0.7781 0.030 Uiso 1 1 calc R . .
H18B H 1.3839 0.1676 0.6263 0.030 Uiso 1 1 calc R . .
C40 C 0.8844(3) 0.24017(19) 0.6384(7) 0.0283(14) Uani 1 1 d . . .
H40 H 0.8751 0.2667 0.6586 0.034 Uiso 1 1 calc R . .
C28 C 1.0419(3) 0.16361(18) -0.0901(6) 0.0212(12) Uani 1 1 d . . .
H28 H 1.0332 0.1911 -0.0937 0.025 Uiso 1 1 calc R . .
N16 N 1.4353(3) -0.04180(17) 0.4181(7) 0.0420(15) Uani 1 1 d . . .
C36 C 0.9326(3) 0.11879(17) 0.5696(6) 0.0200(12) Uani 1 1 d . . .
H36 H 0.9206 0.1009 0.6360 0.024 Uiso 1 1 calc R . .
C6 C 0.6314(3) 0.07213(17) 0.2834(6) 0.0211(12) Uani 1 1 d . . .
H6A H 0.6206 0.0599 0.3693 0.025 Uiso 1 1 calc R . .
H6B H 0.6318 0.0512 0.2117 0.025 Uiso 1 1 calc R . .
C27 C 1.0216(3) 0.13992(17) 0.0173(6) 0.0171(11) Uani 1 1 d . . .
C4 C 0.7474(3) 0.13084(18) -0.1347(6) 0.0241(13) Uani 1 1 d . . .
H4A H 0.7419 0.1195 -0.2310 0.036 Uiso 1 1 calc R . .
H4B H 0.7954 0.1281 -0.0812 0.036 Uiso 1 1 calc R . .
H4C H 0.7350 0.1588 -0.1431 0.036 Uiso 1 1 calc R . .
N17 N 1.3895(3) 0.2822(2) 0.4954(7) 0.0464(16) Uani 1 1 d . . .
C15 C 1.1852(3) 0.03829(17) 0.4754(7) 0.0238(13) Uani 1 1 d . . .
H15A H 1.1783 0.0104 0.4505 0.036 Uiso 1 1 calc R . .
H15B H 1.1417 0.0525 0.4418 0.036 Uiso 1 1 calc R . .
H15C H 1.2010 0.0411 0.5799 0.036 Uiso 1 1 calc R . .
C17 C 1.3999(3) 0.10647(18) 0.6156(6) 0.0219(12) Uani 1 1 d . . .
H17A H 1.4501 0.1096 0.6260 0.026 Uiso 1 1 calc R . .
H17B H 1.3923 0.0832 0.6721 0.026 Uiso 1 1 calc R . .
C3 C 0.7205(3) 0.06639(17) -0.0473(7) 0.0273(13) Uani 1 1 d . . .
H3A H 0.6916 0.0520 0.0049 0.041 Uiso 1 1 calc R . .
H3B H 0.7690 0.0636 0.0032 0.041 Uiso 1 1 calc R . .
H3C H 0.7137 0.0557 -0.1448 0.041 Uiso 1 1 calc R . .
N18 N 1.1817(4) 0.25827(19) 0.4663(8) 0.0542(19) Uani 1 1 d . . .
C23 C 1.2859(3) 0.19285(17) 0.2932(7) 0.0254(13) Uani 1 1 d . . .
H23A H 1.2960 0.2083 0.2142 0.038 Uiso 1 1 calc R . .
H23B H 1.3240 0.1954 0.3785 0.038 Uiso 1 1 calc R . .
H23C H 1.2433 0.2025 0.3153 0.038 Uiso 1 1 calc R . .
C39 C 0.8582(3) 0.2092(2) 0.7109(7) 0.0278(14) Uani 1 1 d . . .
H39 H 0.8301 0.2147 0.7759 0.033 Uiso 1 1 calc R . .
N10 N 1.1507(2) 0.13225(14) 0.3988(5) 0.0182(10) Uani 1 1 d . . .
C43 C 1.4891(4) -0.0036(2) 0.2309(8) 0.0363(16) Uani 1 1 d . . .
H43A H 1.5209 0.0165 0.2816 0.054 Uiso 1 1 calc R . .
H43B H 1.4526 0.0090 0.1582 0.054 Uiso 1 1 calc R . .
H43C H 1.5143 -0.0222 0.1840 0.054 Uiso 1 1 calc R . .
C44 C 1.4585(3) -0.02485(18) 0.3344(7) 0.0270(14) Uani 1 1 d . . .
C13 C 1.3658(3) 0.05770(16) 0.4167(6) 0.0194(12) Uani 1 1 d . . .
H13A H 1.4109 0.0460 0.4638 0.023 Uiso 1 1 calc R . .
H13B H 1.3599 0.0555 0.3113 0.023 Uiso 1 1 calc R . .
C21 C 1.3961(3) 0.12595(17) 0.3631(6) 0.0200(12) Uani 1 1 d . . .
H21A H 1.4376 0.1128 0.3457 0.024 Uiso 1 1 calc R . .
H21B H 1.4106 0.1513 0.4122 0.024 Uiso 1 1 calc R . .
C14 C 1.3076(3) 0.03493(16) 0.4626(6) 0.0191(12) Uani 1 1 d . . .
H14A H 1.3057 0.0076 0.4255 0.023 Uiso 1 1 calc R . .
H14B H 1.3172 0.0337 0.5689 0.023 Uiso 1 1 calc R . .
C1 C 0.5779(3) 0.10248(19) -0.0397(6) 0.0243(13) Uani 1 1 d . . .
H1A H 0.5297 0.1080 -0.0904 0.029 Uiso 1 1 calc R . .
H1B H 0.5822 0.0739 -0.0192 0.029 Uiso 1 1 calc R . .
C42 C 0.9403(3) 0.19230(17) 0.5062(6) 0.0183(11) Uani 1 1 d . . .
C20 C 1.2634(3) 0.18194(19) 0.6647(7) 0.0306(14) Uani 1 1 d . . .
H20A H 1.2794 0.1898 0.7657 0.046 Uiso 1 1 calc R . .
H20B H 1.2130 0.1808 0.6392 0.046 Uiso 1 1 calc R . .
H20C H 1.2791 0.2012 0.6033 0.046 Uiso 1 1 calc R . .
C10 C 0.6072(3) 0.19406(17) 0.1915(7) 0.0265(13) Uani 1 1 d . . .
H10A H 0.5894 0.2212 0.1721 0.032 Uiso 1 1 calc R . .
H10B H 0.6033 0.1866 0.2894 0.032 Uiso 1 1 calc R . .
C35 C 0.9792(3) 0.06145(16) 0.4705(6) 0.0221(12) Uani 1 1 d . . .
H35A H 0.9523 0.0463 0.5266 0.027 Uiso 1 1 calc R . .
H35B H 1.0288 0.0568 0.5122 0.027 Uiso 1 1 calc R . .
C11 C 0.7259(3) 0.21171(18) 0.3172(7) 0.0268(13) Uani 1 1 d . . .
H11A H 0.7135 0.2396 0.3195 0.040 Uiso 1 1 calc R . .
H11B H 0.7746 0.2094 0.3156 0.040 Uiso 1 1 calc R . .
H11C H 0.7180 0.1985 0.4029 0.040 Uiso 1 1 calc R . .
C5 C 0.5758(3) 0.10293(17) 0.2194(6) 0.0202(12) Uani 1 1 d . . .
H5A H 0.5311 0.0896 0.1822 0.024 Uiso 1 1 calc R . .
H5B H 0.5703 0.1216 0.2955 0.024 Uiso 1 1 calc R . .
C7 C 0.7089(3) 0.11332(19) 0.4636(6) 0.0251(13) Uani 1 1 d . . .
H7A H 0.6734 0.1338 0.4517 0.038 Uiso 1 1 calc R . .
H7B H 0.7546 0.1255 0.4906 0.038 Uiso 1 1 calc R . .
H7C H 0.7035 0.0950 0.5391 0.038 Uiso 1 1 calc R . .
C9 C 0.5640(3) 0.16595(18) 0.0816(7) 0.0276(14) Uani 1 1 d . . .
H9A H 0.5166 0.1646 0.0959 0.033 Uiso 1 1 calc R . .
H9B H 0.5615 0.1758 -0.0169 0.033 Uiso 1 1 calc R . .
O3 O 1.5221(4) 0.1853(2) 0.6782(7) 0.082(2) Uani 1 1 d . . .
C19 C 1.2706(3) 0.1134(2) 0.7457(7) 0.0318(15) Uani 1 1 d . . .
H19A H 1.2908 0.0874 0.7379 0.048 Uiso 1 1 calc R . .
H19B H 1.2202 0.1112 0.7214 0.048 Uiso 1 1 calc R . .
H19C H 1.2864 0.1232 0.8443 0.048 Uiso 1 1 calc R . .
C22 C 1.3444(3) 0.13416(18) 0.2158(7) 0.0241(13) Uani 1 1 d . . .
H22A H 1.3638 0.1538 0.1600 0.029 Uiso 1 1 calc R . .
H22B H 1.3351 0.1096 0.1586 0.029 Uiso 1 1 calc R . .
O5 O 1.6261(4) 0.1978(2) 0.6553(9) 0.106(3) Uani 1 1 d . . .
C33 C 1.0117(3) 0.06930(17) 0.1147(6) 0.0187(12) Uani 1 1 d . . .
H33 H 1.0149 0.0421 0.0947 0.022 Uiso 1 1 calc R . .
C45 C 1.4655(4) 0.2446(2) 0.3475(9) 0.0451(18) Uani 1 1 d . . .
H45A H 1.4354 0.2342 0.2593 0.068 Uiso 1 1 calc R . .
H45B H 1.4902 0.2228 0.4044 0.068 Uiso 1 1 calc R . .
H45C H 1.4987 0.2629 0.3226 0.068 Uiso 1 1 calc R . .
C34 C 0.9597(3) 0.04842(16) 0.3097(6) 0.0208(12) Uani 1 1 d . . .
H34A H 0.9804 0.0225 0.2984 0.025 Uiso 1 1 calc R . .
H34B H 0.9091 0.0463 0.2753 0.025 Uiso 1 1 calc R . .
C2 C 0.6268(3) 0.11441(19) -0.1361(6) 0.0234(12) Uani 1 1 d . . .
H2A H 0.6174 0.0979 -0.2238 0.028 Uiso 1 1 calc R . .
H2B H 0.6185 0.1422 -0.1661 0.028 Uiso 1 1 calc R . .
C8 C 0.7568(3) 0.05994(19) 0.3476(7) 0.0299(14) Uani 1 1 d . . .
H8A H 0.8023 0.0723 0.3745 0.045 Uiso 1 1 calc R . .
H8B H 0.7527 0.0450 0.2584 0.045 Uiso 1 1 calc R . .
H8C H 0.7510 0.0422 0.4245 0.045 Uiso 1 1 calc R . .
O12 O 1.1927(3) 0.01484(16) -0.1434(6) 0.0469(13) Uani 1 1 d . . .
C12 C 0.6926(3) 0.21545(17) 0.0544(7) 0.0262(13) Uani 1 1 d . . .
H12A H 0.6601 0.2060 -0.0324 0.039 Uiso 1 1 calc R . .
H12B H 0.7398 0.2116 0.0444 0.039 Uiso 1 1 calc R . .
H12C H 0.6846 0.2435 0.0675 0.039 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N12 2.010(4) . ?
Ru1 N11 2.011(4) . ?
Ru1 O1 2.015(4) . ?
Ru1 O2 2.017(4) . ?
Ru1 C25 2.032(5) . ?
Ru1 C26 2.067(5) . ?
Co1 N9 1.997(5) . ?
Co1 N3 2.109(5) . ?
Co1 N4 2.114(5) . ?
Co1 N2 2.114(5) . ?
Co1 N1 2.194(4) . ?
Co2 N10 2.021(5) . ?
Co2 N8 2.121(5) . ?
Co2 N6 2.122(4) . ?
Co2 N7 2.127(5) . ?
Co2 N5 2.206(4) . ?
C48 N18 1.145(9) . ?
C48 C47 1.420(9) . ?
C25 N9 1.153(7) . ?
C26 N10 1.148(7) . ?
C46 N17 1.132(9) . ?
C46 C45 1.454(10) . ?
N5 C21 1.469(7) . ?
N5 C13 1.480(7) . ?
N5 C17 1.485(7) . ?
O10 N15 1.232(6) . ?
O11 N15 1.248(7) . ?
O2 C42 1.326(6) . ?
O1 C27 1.329(7) . ?
N6 C16 1.484(7) . ?
N6 C15 1.485(7) . ?
N6 C14 1.491(7) . ?
N7 C18 1.481(7) . ?
N7 C19 1.482(8) . ?
N7 C20 1.492(7) . ?
O7 N14 1.251(6) . ?
O9 N15 1.250(7) . ?
N3 C7 1.467(7) . ?
N3 C8 1.484(7) . ?
N3 C6 1.484(7) . ?
N1 C1 1.473(7) . ?
N1 C5 1.482(7) . ?
N1 C9 1.486(7) . ?
N2 C2 1.477(7) . ?
N2 C3 1.478(7) . ?
N2 C4 1.487(7) . ?
O6 N14 1.234(6) . ?
N4 C11 1.479(7) . ?
N4 C10 1.484(7) . ?
N4 C12 1.488(7) . ?
N8 C23 1.486(7) . ?
N8 C24 1.486(7) . ?
N8 C22 1.517(7) . ?
N11 C33 1.284(7) . ?
N11 C34 1.473(7) . ?
O8 N14 1.238(6) . ?
C38 C39 1.375(9) . ?
C38 C37 1.407(8) . ?
C38 H38 0.9300 . ?
C29 C30 1.377(9) . ?
C29 C28 1.390(8) . ?
C29 H29 0.9300 . ?
C41 C40 1.386(8) . ?
C41 C42 1.408(8) . ?
C41 H41 0.9300 . ?
O4 N13 1.224(7) . ?
C32 C31 1.412(8) . ?
C32 C27 1.416(8) . ?
C32 C33 1.460(8) . ?
C31 C30 1.370(8) . ?
C31 H31 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
N13 O5 1.199(8) . ?
N13 O3 1.238(8) . ?
N12 C36 1.273(7) . ?
N12 C35 1.473(7) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C37 C42 1.416(8) . ?
C37 C36 1.454(8) . ?
C30 H30 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C18 C17 1.528(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C40 C39 1.398(9) . ?
C40 H40 0.9300 . ?
C28 C27 1.408(8) . ?
C28 H28 0.9300 . ?
N16 C44 1.144(8) . ?
C36 H36 0.9300 . ?
C6 C5 1.514(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C39 H39 0.9300 . ?
C43 C44 1.440(9) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C13 C14 1.513(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C21 C22 1.532(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C1 C2 1.516(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C10 C9 1.497(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C35 C34 1.527(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C33 H33 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

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
N12 Ru1 N11 81.72(18) . . ?
N12 Ru1 O1 169.58(17) . . ?
N11 Ru1 O1 90.36(17) . . ?
N12 Ru1 O2 90.08(17) . . ?
N11 Ru1 O2 170.92(17) . . ?
O1 Ru1 O2 98.23(15) . . ?
N12 Ru1 C25 84.4(2) . . ?
N11 Ru1 C25 93.89(19) . . ?
O1 Ru1 C25 89.43(18) . . ?
O2 Ru1 C25 89.17(18) . . ?
N12 Ru1 C26 96.54(19) . . ?
N11 Ru1 C26 87.12(19) . . ?
O1 Ru1 C26 89.77(18) . . ?
O2 Ru1 C26 89.95(18) . . ?
C25 Ru1 C26 178.7(2) . . ?
N9 Co1 N3 99.45(18) . . ?
N9 Co1 N4 98.79(19) . . ?
N3 Co1 N4 117.33(18) . . ?
N9 Co1 N2 96.44(18) . . ?
N3 Co1 N2 117.58(18) . . ?
N4 Co1 N2 119.06(18) . . ?
N9 Co1 N1 178.28(18) . . ?
N3 Co1 N1 81.96(17) . . ?
N4 Co1 N1 81.38(17) . . ?
N2 Co1 N1 82.01(17) . . ?
N10 Co2 N8 100.07(18) . . ?
N10 Co2 N6 96.23(18) . . ?
N8 Co2 N6 117.18(18) . . ?
N10 Co2 N7 99.69(18) . . ?
N8 Co2 N7 118.01(19) . . ?
N6 Co2 N7 118.12(18) . . ?
N10 Co2 N5 177.75(18) . . ?
N8 Co2 N5 81.05(17) . . ?
N6 Co2 N5 81.52(17) . . ?
N7 Co2 N5 81.42(17) . . ?
N18 C48 C47 179.0(7) . . ?
N9 C25 Ru1 176.1(5) . . ?
N10 C26 Ru1 176.1(5) . . ?
N17 C46 C45 178.0(8) . . ?
C21 N5 C13 111.0(4) . . ?
C21 N5 C17 111.2(4) . . ?
C13 N5 C17 111.0(4) . . ?
C21 N5 Co2 108.0(3) . . ?
C13 N5 Co2 107.5(3) . . ?
C17 N5 Co2 108.0(3) . . ?
C42 O2 Ru1 121.7(3) . . ?
C27 O1 Ru1 123.5(3) . . ?
C16 N6 C15 107.3(4) . . ?
C16 N6 C14 109.7(4) . . ?
C15 N6 C14 109.5(4) . . ?
C16 N6 Co2 106.5(3) . . ?
C15 N6 Co2 114.9(3) . . ?
C14 N6 Co2 108.8(3) . . ?
C18 N7 C19 110.6(5) . . ?
C18 N7 C20 109.6(5) . . ?
C19 N7 C20 107.6(5) . . ?
C18 N7 Co2 109.0(3) . . ?
C19 N7 Co2 106.8(4) . . ?
C20 N7 Co2 113.3(4) . . ?
C7 N3 C8 108.0(5) . . ?
C7 N3 C6 109.7(4) . . ?
C8 N3 C6 109.2(5) . . ?
C7 N3 Co1 109.1(3) . . ?
C8 N3 Co1 112.2(3) . . ?
C6 N3 Co1 108.6(3) . . ?
C1 N1 C5 111.3(4) . . ?
C1 N1 C9 111.5(5) . . ?
C5 N1 C9 111.0(4) . . ?
C1 N1 Co1 107.4(3) . . ?
C5 N1 Co1 107.5(3) . . ?
C9 N1 Co1 107.9(3) . . ?
C2 N2 C3 110.4(5) . . ?
C2 N2 C4 109.5(4) . . ?
C3 N2 C4 108.0(4) . . ?
C2 N2 Co1 107.6(3) . . ?
C3 N2 Co1 109.7(3) . . ?
C4 N2 Co1 111.7(3) . . ?
O10 N15 O11 120.3(5) . . ?
O10 N15 O9 118.8(5) . . ?
O11 N15 O9 120.9(5) . . ?
C11 N4 C10 109.3(5) . . ?
C11 N4 C12 107.8(4) . . ?
C10 N4 C12 110.5(5) . . ?
C11 N4 Co1 112.8(4) . . ?
C10 N4 Co1 109.0(3) . . ?
C12 N4 Co1 107.4(3) . . ?
C23 N8 C24 107.7(4) . . ?
C23 N8 C22 110.0(4) . . ?
C24 N8 C22 107.6(4) . . ?
C23 N8 Co2 106.9(3) . . ?
C24 N8 Co2 114.0(3) . . ?
C22 N8 Co2 110.6(3) . . ?
C33 N11 C34 120.4(5) . . ?
C33 N11 Ru1 126.3(4) . . ?
C34 N11 Ru1 113.2(3) . . ?
O6 N14 O8 120.8(5) . . ?
O6 N14 O7 119.2(5) . . ?
O8 N14 O7 119.9(5) . . ?
C39 C38 C37 122.1(6) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C25 N9 Co1 171.9(4) . . ?
C30 C29 C28 121.2(6) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C40 C41 C42 121.1(6) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C31 C32 C27 119.4(5) . . ?
C31 C32 C33 115.8(5) . . ?
C27 C32 C33 124.6(5) . . ?
C30 C31 C32 121.0(5) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 N13 O4 120.5(7) . . ?
O5 N13 O3 122.6(8) . . ?
O4 N13 O3 116.8(7) . . ?
C36 N12 C35 121.3(5) . . ?
C36 N12 Ru1 125.1(4) . . ?
C35 N12 Ru1 113.0(3) . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C38 C37 C42 119.5(5) . . ?
C38 C37 C36 116.6(5) . . ?
C42 C37 C36 123.7(5) . . ?
C31 C30 C29 119.8(5) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
N8 C24 H24A 109.5 . . ?
N8 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N8 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N7 C18 C17 110.3(5) . . ?
N7 C18 H18A 109.6 . . ?
C17 C18 H18A 109.6 . . ?
N7 C18 H18B 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C41 C40 C39 121.1(6) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C29 C28 C27 120.3(5) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
N12 C36 C37 124.8(5) . . ?
N12 C36 H36 117.6 . . ?
C37 C36 H36 117.6 . . ?
N3 C6 C5 110.3(4) . . ?
N3 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
N3 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
O1 C27 C28 117.3(5) . . ?
O1 C27 C32 124.3(5) . . ?
C28 C27 C32 118.3(5) . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N6 C15 H15A 109.5 . . ?
N6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N5 C17 C18 109.4(4) . . ?
N5 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
N5 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N8 C23 H23A 109.5 . . ?
N8 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N8 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C38 C39 C40 118.3(5) . . ?
C38 C39 H39 120.8 . . ?
C40 C39 H39 120.8 . . ?
C26 N10 Co2 167.7(4) . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N16 C44 C43 178.8(8) . . ?
N5 C13 C14 110.3(4) . . ?
N5 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
N5 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
N5 C21 C22 111.6(4) . . ?
N5 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
N5 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
N6 C14 C13 110.0(4) . . ?
N6 C14 H14A 109.7 . . ?
C13 C14 H14A 109.7 . . ?
N6 C14 H14B 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
N1 C1 C2 109.7(4) . . ?
N1 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
O2 C42 C41 117.3(5) . . ?
O2 C42 C37 124.8(5) . . ?
C41 C42 C37 117.8(5) . . ?
N7 C20 H20A 109.5 . . ?
N7 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N7 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C10 C9 110.7(5) . . ?
N4 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N12 C35 C34 107.4(4) . . ?
N12 C35 H35A 110.2 . . ?
C34 C35 H35A 110.2 . . ?
N12 C35 H35B 110.2 . . ?
C34 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C5 C6 110.2(4) . . ?
N1 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
N1 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
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 . . ?
N1 C9 C10 109.9(5) . . ?
N1 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
N1 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N7 C19 H19A 109.5 . . ?
N7 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N7 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N8 C22 C21 107.3(4) . . ?
N8 C22 H22A 110.3 . . ?
C21 C22 H22A 110.3 . . ?
N8 C22 H22B 110.3 . . ?
C21 C22 H22B 110.3 . . ?
H22A C22 H22B 108.5 . . ?
N11 C33 C32 124.0(5) . . ?
N11 C33 H33 118.0 . . ?
C32 C33 H33 118.0 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N11 C34 C35 107.1(4) . . ?
N11 C34 H34A 110.3 . . ?
C35 C34 H34A 110.3 . . ?
N11 C34 H34B 110.3 . . ?
C35 C34 H34B 110.3 . . ?
H34A C34 H34B 108.6 . . ?
N2 C2 C1 110.3(5) . . ?
N2 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
N2 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
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 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.45
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.228
_refine_diff_density_min         -1.573
_refine_diff_density_rms         0.127

_database_code_depnum_ccdc_archive 'CCDC 991664'
