# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_Ru(acac)2(pzH)2(PF6)

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C16 H22 F6 N4 O4 P Ru'
_chemical_formula_moiety         'C16 H22 N4 O4 Ru, P F6'
_chemical_formula_weight         580.42

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0860(7)
_cell_length_b                   10.4112(8)
_cell_length_c                   12.5088(10)
_cell_angle_alpha                90.7390(10)
_cell_angle_beta                 104.5550(10)
_cell_angle_gamma                94.7040(10)
_cell_volume                     1140.76(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3753
_cell_measurement_theta_min      2.3249
_cell_measurement_theta_max      24.3504
_cell_measurement_temperature    296(2)
_exptl_crystal_description       block
_exptl_crystal_colour            red

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.69
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             582
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.91

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            12838
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

#==============================================================================

# STRUCTURE SOLUTION

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#==============================================================================

# REFINEMENT DATA

_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.
;
_reflns_number_total             5119
_reflns_number_gt                3985
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1575
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_number_reflns         5119
_refine_ls_number_parameters     293
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    noref
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
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'
N N 0.0061 0.0033 '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'
Ru Ru -1.2594 0.8363 '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'

_computing_data_collection       'Bruker Instrument Service v2012.10.0.0'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ru1 0.64889(4) 0.58713(3) 0.72774(3) 0.03509(15) Uani d . 1 . . Ru
O1 0.4273(4) 0.5828(3) 0.6428(3) 0.0445(7) Uani d . 1 . . O
O2 0.6444(4) 0.7545(3) 0.8072(3) 0.0450(8) Uani d . 1 . . O
C1 0.1716(7) 0.6351(8) 0.6024(6) 0.088(2) Uani d . 1 . . C
H1 0.1652 0.6186 0.5256 0.132 Uiso calc R 1 . . H
H2 0.117 0.7083 0.6101 0.132 Uiso calc R 1 . . H
H3 0.1274 0.561 0.6317 0.132 Uiso calc R 1 . . H
C2 0.3378(6) 0.6624(6) 0.6651(4) 0.0542(13) Uani d . 1 . . C
C3 0.3807(7) 0.7703(6) 0.7372(5) 0.0624(15) Uani d . 1 . . C
H4 0.3025 0.8199 0.7434 0.075 Uiso calc R 1 . . H
C4 0.5243(7) 0.8123(5) 0.8002(4) 0.0486(12) Uani d . 1 . . C
C5 0.5514(8) 0.9371(5) 0.8668(5) 0.0708(17) Uani d . 1 . . C
H5 0.4587 0.9794 0.8524 0.106 Uiso calc R 1 . . H
H6 0.6296 0.9918 0.8465 0.106 Uiso calc R 1 . . H
H7 0.5832 0.9198 0.9441 0.106 Uiso calc R 1 . . H
O3 0.5846(4) 0.4952(3) 0.8499(2) 0.0432(7) Uani d . 1 . . O
O4 0.6619(4) 0.4206(3) 0.6460(2) 0.0428(7) Uani d . 1 . . O
C6 0.4911(7) 0.3233(6) 0.9428(4) 0.0611(15) Uani d . 1 . . C
H8 0.5528 0.365 1.0099 0.092 Uiso calc R 1 . . H
H9 0.4979 0.2319 0.9464 0.092 Uiso calc R 1 . . H
H10 0.3868 0.3414 0.9335 0.092 Uiso calc R 1 . . H
C7 0.5469(6) 0.3730(5) 0.8465(4) 0.0450(11) Uani d . 1 . . C
C8 0.5574(6) 0.2866(5) 0.7643(4) 0.0523(12) Uani d . 1 . . C
H11 0.5218 0.2016 0.7714 0.063 Uiso calc R 1 . . H
C9 0.6146(6) 0.3106(4) 0.6717(4) 0.0444(11) Uani d . 1 . . C
C10 0.6218(8) 0.2002(5) 0.5954(5) 0.0610(15) Uani d . 1 . . C
H12 0.5551 0.2113 0.5239 0.091 Uiso calc R 1 . . H
H13 0.5905 0.1208 0.6247 0.091 Uiso calc R 1 . . H
H14 0.7246 0.198 0.5887 0.091 Uiso calc R 1 . . H
N1 0.8713(5) 0.5892(4) 0.8160(3) 0.0438(9) Uani d . 1 . . N
N2 0.9364(5) 0.6810(4) 0.8937(4) 0.0612(13) Uani d . 1 . . N
H15 0.8911 0.7453 0.9097 0.073 Uiso calc R 1 . . H
C11 1.0790(7) 0.6602(7) 0.9424(6) 0.081(2) Uani d . 1 . . C
H16 1.1456 0.7112 0.9985 0.097 Uiso calc R 1 . . H
C12 1.1105(8) 0.5490(8) 0.8949(6) 0.081(2) Uani d . 1 . . C
H17 1.2015 0.5097 0.9114 0.097 Uiso calc R 1 . . H
C13 0.9770(6) 0.5092(6) 0.8176(5) 0.0594(14) Uani d . 1 . . C
H18 0.9632 0.4354 0.7723 0.071 Uiso calc R 1 . . H
N3 0.7186(5) 0.6867(4) 0.6073(3) 0.0418(9) Uani d . 1 . . N
N4 0.7061(5) 0.6384(4) 0.5043(3) 0.0493(10) Uani d . 1 . . N
H19 0.6638 0.5631 0.48 0.059 Uiso calc R 1 . . H
C14 0.7684(7) 0.7231(6) 0.4455(5) 0.0646(16) Uani d . 1 . . C
H20 0.7737 0.711 0.3728 0.078 Uiso calc R 1 . . H
C15 0.8233(7) 0.8318(6) 0.5125(5) 0.0671(16) Uani d . 1 . . C
H21 0.8725 0.9073 0.4946 0.08 Uiso calc R 1 . . H
C16 0.7895(6) 0.8044(5) 0.6110(5) 0.0543(13) Uani d . 1 . . C
H22 0.813 0.8607 0.6725 0.065 Uiso calc R 1 . . H
P1 0.93738(18) 0.90015(16) 0.19088(13) 0.0617(4) Uani d . 1 . . P
F1 0.9678(15) 1.0336(6) 0.1593(6) 0.252(6) Uani d . 1 . . F
F2 0.7761(7) 0.9106(8) 0.2038(6) 0.175(3) Uani d . 1 . . F
F3 1.0002(8) 0.9351(7) 0.3155(4) 0.164(3) Uani d . 1 . . F
F4 1.0951(7) 0.8712(13) 0.1835(6) 0.250(6) Uani d . 1 . . F
F5 0.8753(7) 0.8540(6) 0.0682(4) 0.138(2) Uani d . 1 . . F
F6 0.9049(10) 0.7601(6) 0.2250(6) 0.183(3) Uani d . 1 . . F



#==============================================================================

# MOLECULAR GEOMETRY

_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 O3 . 1.997(3) ?
Ru1 O2 . 2.004(3) ?
Ru1 O1 . 2.023(3) ?
Ru1 O4 . 2.029(3) ?
Ru1 N3 . 2.039(4) ?
Ru1 N1 . 2.043(4) ?
O1 C2 . 1.281(6) ?
O2 C4 . 1.273(6) ?
C1 C2 . 1.519(8) ?
C1 H1 . 0.96 ?
C1 H2 . 0.96 ?
C1 H3 . 0.96 ?
C2 C3 . 1.398(8) ?
C3 C4 . 1.377(8) ?
C3 H4 . 0.93 ?
C4 C5 . 1.503(7) ?
C5 H5 . 0.96 ?
C5 H6 . 0.96 ?
C5 H7 . 0.96 ?
O3 C7 . 1.288(6) ?
O4 C9 . 1.264(6) ?
C6 C7 . 1.501(7) ?
C6 H8 . 0.96 ?
C6 H9 . 0.96 ?
C6 H10 . 0.96 ?
C7 C8 . 1.384(7) ?
C8 C9 . 1.400(7) ?
C8 H11 . 0.93 ?
C9 C10 . 1.501(7) ?
C10 H12 . 0.96 ?
C10 H13 . 0.96 ?
C10 H14 . 0.96 ?
N1 C13 . 1.319(7) ?
N1 N2 . 1.342(5) ?
N2 C11 . 1.323(8) ?
N2 H15 . 0.86 ?
C11 C12 . 1.377(10) ?
C11 H16 . 0.93 ?
C12 C13 . 1.377(8) ?
C12 H17 . 0.93 ?
C13 H18 . 0.93 ?
N3 C16 . 1.332(6) ?
N3 N4 . 1.351(5) ?
N4 C14 . 1.335(7) ?
N4 H19 . 0.86 ?
C14 C15 . 1.381(8) ?
C14 H20 . 0.93 ?
C15 C16 . 1.372(7) ?
C15 H21 . 0.93 ?
C16 H22 . 0.93 ?
P1 F1 . 1.473(6) ?
P1 F4 . 1.513(6) ?
P1 F2 . 1.526(6) ?
P1 F3 . 1.547(5) ?
P1 F5 . 1.550(5) ?
P1 F6 . 1.550(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
O3 Ru1 O2 88.64(13) . . ?
O3 Ru1 O1 89.44(13) . . ?
O2 Ru1 O1 93.50(14) . . ?
O3 Ru1 O4 93.12(13) . . ?
O2 Ru1 O4 177.57(13) . . ?
O1 Ru1 O4 88.19(13) . . ?
O3 Ru1 N3 177.76(13) . . ?
O2 Ru1 N3 89.40(15) . . ?
O1 Ru1 N3 91.78(14) . . ?
O4 Ru1 N3 88.80(14) . . ?
O3 Ru1 N1 89.33(15) . . ?
O2 Ru1 N1 86.56(15) . . ?
O1 Ru1 N1 178.77(13) . . ?
O4 Ru1 N1 91.78(14) . . ?
N3 Ru1 N1 89.45(16) . . ?
C2 O1 Ru1 122.0(3) . . ?
C4 O2 Ru1 124.1(3) . . ?
C2 C1 H1 109.5 . . ?
C2 C1 H2 109.5 . . ?
H1 C1 H2 109.5 . . ?
C2 C1 H3 109.5 . . ?
H1 C1 H3 109.5 . . ?
H2 C1 H3 109.5 . . ?
O1 C2 C3 126.2(5) . . ?
O1 C2 C1 114.7(5) . . ?
C3 C2 C1 119.1(5) . . ?
C4 C3 C2 128.1(5) . . ?
C4 C3 H4 116 . . ?
C2 C3 H4 116 . . ?
O2 C4 C3 125.4(5) . . ?
O2 C4 C5 113.8(5) . . ?
C3 C4 C5 120.8(5) . . ?
C4 C5 H5 109.5 . . ?
C4 C5 H6 109.5 . . ?
H5 C5 H6 109.5 . . ?
C4 C5 H7 109.5 . . ?
H5 C5 H7 109.5 . . ?
H6 C5 H7 109.5 . . ?
C7 O3 Ru1 123.4(3) . . ?
C9 O4 Ru1 123.8(3) . . ?
C7 C6 H8 109.5 . . ?
C7 C6 H9 109.5 . . ?
H8 C6 H9 109.5 . . ?
C7 C6 H10 109.5 . . ?
H8 C6 H10 109.5 . . ?
H9 C6 H10 109.5 . . ?
O3 C7 C8 125.5(5) . . ?
O3 C7 C6 115.4(4) . . ?
C8 C7 C6 119.0(5) . . ?
C7 C8 C9 128.4(5) . . ?
C7 C8 H11 115.8 . . ?
C9 C8 H11 115.8 . . ?
O4 C9 C8 124.8(4) . . ?
O4 C9 C10 115.9(5) . . ?
C8 C9 C10 119.3(5) . . ?
C9 C10 H12 109.5 . . ?
C9 C10 H13 109.5 . . ?
H12 C10 H13 109.5 . . ?
C9 C10 H14 109.5 . . ?
H12 C10 H14 109.5 . . ?
H13 C10 H14 109.5 . . ?
C13 N1 N2 105.4(4) . . ?
C13 N1 Ru1 132.4(4) . . ?
N2 N1 Ru1 122.1(3) . . ?
C11 N2 N1 111.4(5) . . ?
C11 N2 H15 124.3 . . ?
N1 N2 H15 124.3 . . ?
N2 C11 C12 107.4(6) . . ?
N2 C11 H16 126.3 . . ?
C12 C11 H16 126.3 . . ?
C11 C12 C13 104.4(6) . . ?
C11 C12 H17 127.8 . . ?
C13 C12 H17 127.8 . . ?
N1 C13 C12 111.3(5) . . ?
N1 C13 H18 124.3 . . ?
C12 C13 H18 124.3 . . ?
C16 N3 N4 105.5(4) . . ?
C16 N3 Ru1 130.1(3) . . ?
N4 N3 Ru1 124.3(3) . . ?
C14 N4 N3 110.9(4) . . ?
C14 N4 H19 124.5 . . ?
N3 N4 H19 124.5 . . ?
N4 C14 C15 107.4(5) . . ?
N4 C14 H20 126.3 . . ?
C15 C14 H20 126.3 . . ?
C16 C15 C14 105.0(5) . . ?
C16 C15 H21 127.5 . . ?
C14 C15 H21 127.5 . . ?
N3 C16 C15 111.1(5) . . ?
N3 C16 H22 124.4 . . ?
C15 C16 H22 124.4 . . ?
F1 P1 F4 89.9(6) . . ?
F1 P1 F2 98.0(6) . . ?
F4 P1 F2 172.1(6) . . ?
F1 P1 F3 92.6(4) . . ?
F4 P1 F3 90.2(4) . . ?
F2 P1 F3 89.0(4) . . ?
F1 P1 F5 91.7(4) . . ?
F4 P1 F5 88.7(4) . . ?
F2 P1 F5 91.6(4) . . ?
F3 P1 F5 175.6(4) . . ?
F1 P1 F6 179.5(5) . . ?
F4 P1 F6 90.5(6) . . ?
F2 P1 F6 81.7(4) . . ?
F3 P1 F6 87.0(4) . . ?
F5 P1 F6 88.7(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Ru1 O1 C2 79.1(4) . . . . ?
O2 Ru1 O1 C2 -9.5(4) . . . . ?
O4 Ru1 O1 C2 172.2(4) . . . . ?
N3 Ru1 O1 C2 -99.0(4) . . . . ?
N1 Ru1 O1 C2 83(6) . . . . ?
O3 Ru1 O2 C4 -83.7(4) . . . . ?
O1 Ru1 O2 C4 5.6(4) . . . . ?
O4 Ru1 O2 C4 140(3) . . . . ?
N3 Ru1 O2 C4 97.4(4) . . . . ?
N1 Ru1 O2 C4 -173.1(4) . . . . ?
Ru1 O1 C2 C3 9.0(8) . . . . ?
Ru1 O1 C2 C1 -173.1(4) . . . . ?
O1 C2 C3 C4 -1.4(10) . . . . ?
C1 C2 C3 C4 -179.2(6) . . . . ?
Ru1 O2 C4 C3 -0.6(7) . . . . ?
Ru1 O2 C4 C5 -179.3(3) . . . . ?
C2 C3 C4 O2 -3.6(9) . . . . ?
C2 C3 C4 C5 175.1(6) . . . . ?
O2 Ru1 O3 C7 172.0(4) . . . . ?
O1 Ru1 O3 C7 78.4(4) . . . . ?
O4 Ru1 O3 C7 -9.7(4) . . . . ?
N3 Ru1 O3 C7 -159(3) . . . . ?
N1 Ru1 O3 C7 -101.5(4) . . . . ?
O3 Ru1 O4 C9 9.4(4) . . . . ?
O2 Ru1 O4 C9 146(3) . . . . ?
O1 Ru1 O4 C9 -79.9(4) . . . . ?
N3 Ru1 O4 C9 -171.7(4) . . . . ?
N1 Ru1 O4 C9 98.8(4) . . . . ?
Ru1 O3 C7 C8 5.8(7) . . . . ?
Ru1 O3 C7 C6 -175.7(3) . . . . ?
O3 C7 C8 C9 2.6(9) . . . . ?
C6 C7 C8 C9 -175.8(5) . . . . ?
Ru1 O4 C9 C8 -5.0(7) . . . . ?
Ru1 O4 C9 C10 174.9(3) . . . . ?
C7 C8 C9 O4 -3.1(9) . . . . ?
C7 C8 C9 C10 177.1(5) . . . . ?
O3 Ru1 N1 C13 92.0(5) . . . . ?
O2 Ru1 N1 C13 -179.3(5) . . . . ?
O1 Ru1 N1 C13 88(6) . . . . ?
O4 Ru1 N1 C13 -1.1(5) . . . . ?
N3 Ru1 N1 C13 -89.9(5) . . . . ?
O3 Ru1 N1 N2 -84.8(4) . . . . ?
O2 Ru1 N1 N2 3.9(4) . . . . ?
O1 Ru1 N1 N2 -89(6) . . . . ?
O4 Ru1 N1 N2 -177.9(4) . . . . ?
N3 Ru1 N1 N2 93.4(4) . . . . ?
C13 N1 N2 C11 0.3(7) . . . . ?
Ru1 N1 N2 C11 177.8(4) . . . . ?
N1 N2 C11 C12 0.0(8) . . . . ?
N2 C11 C12 C13 -0.3(9) . . . . ?
N2 N1 C13 C12 -0.5(7) . . . . ?
Ru1 N1 C13 C12 -177.7(4) . . . . ?
C11 C12 C13 N1 0.5(8) . . . . ?
O3 Ru1 N3 C16 -6(4) . . . . ?
O2 Ru1 N3 C16 23.3(5) . . . . ?
O1 Ru1 N3 C16 116.8(5) . . . . ?
O4 Ru1 N3 C16 -155.0(5) . . . . ?
N1 Ru1 N3 C16 -63.2(5) . . . . ?
O3 Ru1 N3 N4 171(3) . . . . ?
O2 Ru1 N3 N4 -160.2(4) . . . . ?
O1 Ru1 N3 N4 -66.7(4) . . . . ?
O4 Ru1 N3 N4 21.5(4) . . . . ?
N1 Ru1 N3 N4 113.3(4) . . . . ?
C16 N3 N4 C14 0.4(6) . . . . ?
Ru1 N3 N4 C14 -176.8(4) . . . . ?
N3 N4 C14 C15 -0.3(7) . . . . ?
N4 C14 C15 C16 0.1(7) . . . . ?
N4 N3 C16 C15 -0.4(6) . . . . ?
Ru1 N3 C16 C15 176.6(4) . . . . ?
C14 C15 C16 N3 0.2(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H15 O2 0.86 2.3 2.776(6) 115.4 .
N2 H15 F5 0.86 2.31 2.999(7) 136.9 1_556
N4 H19 O1 0.86 2.11 2.911(5) 154.9 2_666

# 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 1016235'
#######################################################################
#
#                 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_RuRuCORu
#==============================================================================
#




_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C45 H52 N8 O9 Ru3'
_chemical_formula_moiety         'C33 H 40 N8 O9 Ru3, C6 H6, C6 H6'

_chemical_formula_weight         1152.16

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
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                   21.1904(18)
_cell_length_b                   13.8632(12)
_cell_length_c                   17.2910(14)
_cell_angle_alpha                90
_cell_angle_beta                 107.7800(10)
_cell_angle_gamma                90
_cell_volume                     4836.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3947
_cell_measurement_theta_min      2.474
_cell_measurement_theta_max      21.7804
_exptl_crystal_description       columnar
_exptl_crystal_colour            'dark red'

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

_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.129
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2328
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.88
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      120(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_unetI/netI     0.1087
_diffrn_reflns_number            41112
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_reflns_number_total             11042
_reflns_number_gt                6601
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'Bruker Instrument Service v2012.10.0.0'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

#----------------------------------------------------------------------------#
#                   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 > 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)+(0.0672P)²+3.1700P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11042
_refine_ls_number_parameters     582
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1604
_refine_ls_wR_factor_gt          0.131
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.627
_refine_diff_density_min         -1.65
_refine_diff_density_rms         0.231

#----------------------------------------------------------------------------#
#                   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'
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'
Ru Ru -1.2594 0.8363 '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
Ru1 Ru 0.10527(3) 0.63213(4) 0.23593(3) 0.02917(16) Uani 1 1 d . . .
O1 O 0.1020(2) 0.4891(3) 0.2511(3) 0.0379(12) Uani 1 1 d . . .
O2 O 0.0075(2) 0.6449(3) 0.2140(3) 0.0356(12) Uani 1 1 d . . .
C1 C 0.0596(4) 0.3312(5) 0.2315(5) 0.051(2) Uani 1 1 d . . .
H1 H 0.0959 0.3143 0.21 0.076 Uiso 1 1 calc R . .
H2 H 0.019 0.2986 0.1995 0.076 Uiso 1 1 calc R . .
H3 H 0.0708 0.3106 0.2883 0.076 Uiso 1 1 calc R . .
C2 C 0.0490(4) 0.4394(5) 0.2263(5) 0.0391(18) Uani 1 1 d . . .
C3 C -0.0150(4) 0.4780(5) 0.1993(4) 0.0385(18) Uani 1 1 d . . .
H4 H -0.0504 0.433 0.182 0.046 Uiso 1 1 calc R . .
C4 C -0.0326(4) 0.5744(5) 0.1952(4) 0.0341(17) Uani 1 1 d . . .
C5 C -0.1042(4) 0.6022(5) 0.1727(5) 0.0425(19) Uani 1 1 d . . .
H5 H -0.1132 0.633 0.2193 0.064 Uiso 1 1 calc R . .
H6 H -0.1318 0.5443 0.1572 0.064 Uiso 1 1 calc R . .
H7 H -0.1146 0.6473 0.1269 0.064 Uiso 1 1 calc R . .
O3 O 0.0865(2) 0.6084(3) 0.1159(3) 0.0383(12) Uani 1 1 d . . .
O4 O 0.2045(2) 0.6169(3) 0.2599(3) 0.0282(11) Uani 1 1 d . . .
C6 C 0.1053(5) 0.5523(7) -0.0032(5) 0.072(3) Uani 1 1 d . . .
H8 H 0.0726 0.5001 -0.0141 0.107 Uiso 1 1 calc R . .
H9 H 0.1428 0.5332 -0.0216 0.107 Uiso 1 1 calc R . .
H10 H 0.0848 0.6106 -0.0323 0.107 Uiso 1 1 calc R . .
C7 C 0.1292(4) 0.5725(6) 0.0862(5) 0.047(2) Uani 1 1 d . . .
C8 C 0.1957(4) 0.5491(5) 0.1304(5) 0.043(2) Uani 1 1 d . . .
H11 H 0.2201 0.5154 0.101 0.052 Uiso 1 1 calc R . .
C9 C 0.2296(4) 0.5692(5) 0.2108(5) 0.0379(18) Uani 1 1 d . . .
C10 C 0.2993(3) 0.5369(5) 0.2442(5) 0.0403(19) Uani 1 1 d . . .
H12 H 0.3291 0.5909 0.2439 0.061 Uiso 1 1 calc R . .
H13 H 0.3077 0.4842 0.2107 0.061 Uiso 1 1 calc R . .
H14 H 0.3074 0.5141 0.3 0.061 Uiso 1 1 calc R . .
Ru2 Ru 0.24734(3) 0.73821(4) 0.34477(3) 0.02734(15) Uani 1 1 d . . .
N1 N 0.1772(3) 0.7017(4) 0.3999(3) 0.0331(14) Uani 1 1 d . . .
N2 N 0.1205(3) 0.6588(4) 0.3558(3) 0.0336(14) Uani 1 1 d . . .
C11 C 0.0823(4) 0.6426(6) 0.4028(5) 0.045(2) Uani 1 1 d . . .
H15 H 0.0401 0.6121 0.3861 0.054 Uiso 1 1 calc R . .
C12 C 0.1140(4) 0.6774(7) 0.4803(5) 0.059(2) Uani 1 1 d . . .
H16 H 0.0986 0.6759 0.5264 0.071 Uiso 1 1 calc R . .
C13 C 0.1733(4) 0.7149(6) 0.4753(4) 0.046(2) Uani 1 1 d . . .
H17 H 0.2061 0.7453 0.5185 0.055 Uiso 1 1 calc R . .
N3 N 0.1737(3) 0.8189(4) 0.2644(3) 0.0278(13) Uani 1 1 d . . .
N4 N 0.1168(3) 0.7734(4) 0.2207(3) 0.0294(13) Uani 1 1 d . . .
C14 C 0.0783(4) 0.8383(5) 0.1697(4) 0.0355(17) Uani 1 1 d . . .
H18 H 0.0358 0.8249 0.1327 0.043 Uiso 1 1 calc R . .
C15 C 0.1093(4) 0.9268(5) 0.1787(5) 0.0412(19) Uani 1 1 d . . .
H19 H 0.0934 0.9848 0.1502 0.049 Uiso 1 1 calc R . .
C16 C 0.1694(4) 0.9117(5) 0.2393(5) 0.0380(18) Uani 1 1 d . . .
H20 H 0.2023 0.9596 0.2598 0.046 Uiso 1 1 calc R . .
C17 C 0.2723(3) 0.8392(5) 0.4137(5) 0.0355(17) Uani 1 1 d . . .
O5 O 0.2814(3) 0.9047(4) 0.4566(3) 0.0510(15) Uani 1 1 d . . .
N5 N 0.3103(3) 0.6378(4) 0.4195(3) 0.0323(14) Uani 1 1 d . . .
N6 N 0.3781(3) 0.6299(4) 0.4378(3) 0.0305(13) Uani 1 1 d . . .
C18 C 0.3960(4) 0.5465(5) 0.4779(4) 0.0341(17) Uani 1 1 d . . .
H21 H 0.44 0.5223 0.4965 0.041 Uiso 1 1 calc R . .
C19 C 0.3414(4) 0.5009(5) 0.4883(5) 0.0401(19) Uani 1 1 d . . .
H22 H 0.3399 0.4419 0.5157 0.048 Uiso 1 1 calc R . .
C20 C 0.2895(4) 0.5609(5) 0.4498(4) 0.0374(18) Uani 1 1 d . . .
H23 H 0.2445 0.5485 0.4455 0.045 Uiso 1 1 calc R . .
N7 N 0.3093(3) 0.7648(3) 0.2743(3) 0.0244(12) Uani 1 1 d . . .
N8 N 0.3768(3) 0.7563(3) 0.2962(3) 0.0261(12) Uani 1 1 d . . .
C21 C 0.3948(3) 0.7677(4) 0.2282(4) 0.0306(16) Uani 1 1 d . . .
H24 H 0.4391 0.7647 0.2265 0.037 Uiso 1 1 calc R . .
C22 C 0.3402(4) 0.7842(5) 0.1618(4) 0.0352(17) Uani 1 1 d . . .
H25 H 0.3389 0.7943 0.107 0.042 Uiso 1 1 calc R . .
C23 C 0.2876(4) 0.7827(5) 0.1939(4) 0.0342(17) Uani 1 1 d . . .
H26 H 0.2425 0.7929 0.1634 0.041 Uiso 1 1 calc R . .
Ru3 Ru 0.44274(3) 0.71511(4) 0.40529(3) 0.02584(15) Uani 1 1 d . . .
O6 O 0.4215(2) 0.8326(3) 0.4602(3) 0.0321(11) Uani 1 1 d . . .
O7 O 0.5139(2) 0.6700(3) 0.5061(3) 0.0308(11) Uani 1 1 d . . .
C24 C 0.4369(4) 0.9552(6) 0.5584(5) 0.055(2) Uani 1 1 d . . .
H27 H 0.4291 1.0019 0.5139 0.083 Uiso 1 1 calc R . .
H28 H 0.4725 0.9787 0.6054 0.083 Uiso 1 1 calc R . .
H29 H 0.3963 0.9471 0.5736 0.083 Uiso 1 1 calc R . .
C25 C 0.4567(4) 0.8597(5) 0.5313(5) 0.0389(18) Uani 1 1 d . . .
C26 C 0.5080(4) 0.8095(6) 0.5830(5) 0.0427(19) Uani 1 1 d . . .
H30 H 0.5285 0.8398 0.6338 0.051 Uiso 1 1 calc R . .
C27 C 0.5346(4) 0.7201(5) 0.5719(4) 0.0355(17) Uani 1 1 d . . .
C28 C 0.5907(4) 0.6738(6) 0.6366(5) 0.048(2) Uani 1 1 d . . .
H31 H 0.5781 0.6082 0.647 0.073 Uiso 1 1 calc R . .
H32 H 0.6005 0.7118 0.6867 0.073 Uiso 1 1 calc R . .
H33 H 0.6302 0.6713 0.6183 0.073 Uiso 1 1 calc R . .
O8 O 0.5147(2) 0.7962(3) 0.3816(3) 0.0299(11) Uani 1 1 d . . .
O9 O 0.4656(2) 0.5987(3) 0.3489(3) 0.0323(11) Uani 1 1 d . . .
C29 C 0.6203(3) 0.8266(5) 0.3676(5) 0.0366(18) Uani 1 1 d . . .
H34 H 0.6043 0.8802 0.3297 0.055 Uiso 1 1 calc R . .
H35 H 0.6555 0.7922 0.353 0.055 Uiso 1 1 calc R . .
H36 H 0.6379 0.8518 0.423 0.055 Uiso 1 1 calc R . .
C30 C 0.5637(3) 0.7580(5) 0.3629(4) 0.0289(15) Uani 1 1 d . . .
C31 C 0.5668(3) 0.6639(5) 0.3380(4) 0.0325(16) Uani 1 1 d . . .
H37 H 0.6057 0.6465 0.3248 0.039 Uiso 1 1 calc R . .
C32 C 0.5192(4) 0.5910(5) 0.3298(4) 0.0321(16) Uani 1 1 d . . .
C33 C 0.5298(4) 0.4940(5) 0.2967(5) 0.0399(19) Uani 1 1 d . . .
H38 H 0.555 0.4525 0.3413 0.06 Uiso 1 1 calc R . .
H39 H 0.5546 0.5021 0.2576 0.06 Uiso 1 1 calc R . .
H40 H 0.4868 0.4642 0.2695 0.06 Uiso 1 1 calc R . .
C34 C 0.3108(7) 0.1003(13) 0.3591(9) 0.107(4) Uani 1 1 d . . .
H41 H 0.3263 0.0983 0.4167 0.128 Uiso 1 1 calc R . .
C35 C 0.2681(7) 0.1683(10) 0.3220(13) 0.110(5) Uani 1 1 d . . .
H42 H 0.2533 0.2133 0.3542 0.132 Uiso 1 1 calc R . .
C36 C 0.2445(6) 0.1762(11) 0.2387(11) 0.095(4) Uani 1 1 d . . .
H43 H 0.2167 0.2288 0.2145 0.114 Uiso 1 1 calc R . .
C37 C 0.2610(7) 0.1089(12) 0.1913(10) 0.108(5) Uani 1 1 d . . .
H44 H 0.2424 0.1112 0.1339 0.13 Uiso 1 1 calc R . .
C38 C 0.3075(7) 0.0332(10) 0.2297(12) 0.105(5) Uani 1 1 d . . .
H45 H 0.3198 -0.0139 0.1971 0.126 Uiso 1 1 calc R . .
C39 C 0.3338(6) 0.0295(10) 0.3129(11) 0.095(4) Uani 1 1 d . . .
H46 H 0.3657 -0.0177 0.3388 0.114 Uiso 1 1 calc R . .
C40 C 0.1321(5) 0.2830(5) 0.0456(5) 0.090(4) Uani 1 1 d G A 1
H47 H 0.1275 0.3399 0.074 0.108 Uiso 1 1 calc R A 1
C41 C 0.0832(4) 0.2124(7) 0.0294(5) 0.097(4) Uani 1 1 d G A 1
H48 H 0.0451 0.2211 0.0468 0.117 Uiso 1 1 calc R A 1
C42 C 0.0899(5) 0.1292(6) -0.0123(5) 0.107(4) Uani 1 1 d G A 1
H49 H 0.0565 0.081 -0.0233 0.128 Uiso 1 1 calc R A 1
C43 C 0.1456(6) 0.1166(7) -0.0377(5) 0.130(6) Uani 1 1 d G A 1
H50 H 0.1502 0.0597 -0.0662 0.156 Uiso 1 1 calc R A 1
C44 C 0.1945(5) 0.1871(10) -0.0215(6) 0.141(7) Uani 1 1 d G A 1
H51 H 0.2325 0.1784 -0.0389 0.169 Uiso 1 1 calc R A 1
C45 C 0.1877(4) 0.2703(8) 0.0201(6) 0.110(5) Uani 1 1 d G A 1
H52 H 0.2212 0.3185 0.0312 0.132 Uiso 1 1 calc R A 1



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

_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 O2 1.996(5) . ?
Ru1 N4 2.001(5) . ?
Ru1 O1 2.004(5) . ?
Ru1 O3 2.017(5) . ?
Ru1 O4 2.027(4) . ?
Ru1 N2 2.033(6) . ?
O1 C2 1.276(8) . ?
O2 C4 1.271(8) . ?
C1 C2 1.516(10) . ?
C1 H1 0.98 . ?
C1 H2 0.98 . ?
C1 H3 0.98 . ?
C2 C3 1.399(10) . ?
C3 C4 1.384(10) . ?
C3 H4 0.95 . ?
C4 C5 1.498(10) . ?
C5 H5 0.98 . ?
C5 H6 0.98 . ?
C5 H7 0.98 . ?
O3 C7 1.270(9) . ?
O4 C9 1.308(8) . ?
O4 Ru2 2.235(4) . ?
C6 C7 1.499(11) . ?
C6 H8 0.98 . ?
C6 H9 0.98 . ?
C6 H10 0.98 . ?
C7 C8 1.420(11) . ?
C8 C9 1.385(10) . ?
C8 H11 0.95 . ?
C9 C10 1.483(10) . ?
C10 H12 0.98 . ?
C10 H13 0.98 . ?
C10 H14 0.98 . ?
Ru2 C17 1.809(8) . ?
Ru2 N1 2.059(6) . ?
Ru2 N3 2.072(5) . ?
Ru2 N7 2.079(5) . ?
Ru2 N5 2.081(6) . ?
N1 C13 1.344(9) . ?
N1 N2 1.349(8) . ?
N2 C11 1.330(9) . ?
C11 C12 1.391(11) . ?
C11 H15 0.95 . ?
C12 C13 1.385(11) . ?
C12 H16 0.95 . ?
C13 H17 0.95 . ?
N3 C16 1.353(8) . ?
N3 N4 1.365(7) . ?
N4 C14 1.347(8) . ?
C14 C15 1.378(10) . ?
C14 H18 0.95 . ?
C15 C16 1.395(10) . ?
C15 H19 0.95 . ?
C16 H20 0.95 . ?
C17 O5 1.151(8) . ?
N5 C20 1.322(8) . ?
N5 N6 1.378(7) . ?
N6 C18 1.343(8) . ?
N6 Ru3 2.015(6) . ?
C18 C19 1.376(9) . ?
C18 H21 0.95 . ?
C19 C20 1.377(10) . ?
C19 H22 0.95 . ?
C20 H23 0.95 . ?
N7 C23 1.347(8) . ?
N7 N8 1.368(7) . ?
N8 C21 1.352(8) . ?
N8 Ru3 2.056(5) . ?
C21 C22 1.378(9) . ?
C21 H24 0.95 . ?
C22 C23 1.390(9) . ?
C22 H25 0.95 . ?
C23 H26 0.95 . ?
Ru3 O6 2.004(4) . ?
Ru3 O9 2.020(4) . ?
Ru3 O7 2.024(4) . ?
Ru3 O8 2.034(4) . ?
O6 C25 1.284(8) . ?
O7 C27 1.290(8) . ?
C24 C25 1.507(10) . ?
C24 H27 0.98 . ?
C24 H28 0.98 . ?
C24 H29 0.98 . ?
C25 C26 1.368(10) . ?
C26 C27 1.399(10) . ?
C26 H30 0.95 . ?
C27 C28 1.506(10) . ?
C28 H31 0.98 . ?
C28 H32 0.98 . ?
C28 H33 0.98 . ?
O8 C30 1.290(8) . ?
O9 C32 1.279(8) . ?
C29 C30 1.515(9) . ?
C29 H34 0.98 . ?
C29 H35 0.98 . ?
C29 H36 0.98 . ?
C30 C31 1.383(9) . ?
C31 C32 1.404(10) . ?
C31 H37 0.95 . ?
C32 C33 1.505(9) . ?
C33 H38 0.98 . ?
C33 H39 0.98 . ?
C33 H40 0.98 . ?
C34 C35 1.328(17) . ?
C34 C39 1.440(18) . ?
C34 H41 0.95 . ?
C35 C36 1.377(18) . ?
C35 H42 0.95 . ?
C36 C37 1.357(18) . ?
C36 H43 0.95 . ?
C37 C38 1.454(18) . ?
C37 H44 0.95 . ?
C38 C39 1.377(17) . ?
C38 H45 0.95 . ?
C39 H46 0.95 . ?
C40 C41 1.39 . ?
C40 C45 1.39 . ?
C40 H47 0.95 . ?
C41 C42 1.39 . ?
C41 H48 0.95 . ?
C42 C43 1.39 . ?
C42 H49 0.95 . ?
C43 C44 1.39 . ?
C43 H50 0.95 . ?
C44 C45 1.39 . ?
C44 H51 0.95 . ?
C45 H52 0.95 . ?

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
O2 Ru1 N4 92.8(2) . . ?
O2 Ru1 O1 92.17(19) . . ?
N4 Ru1 O1 174.9(2) . . ?
O2 Ru1 O3 87.2(2) . . ?
N4 Ru1 O3 91.0(2) . . ?
O1 Ru1 O3 88.26(19) . . ?
O2 Ru1 O4 178.82(19) . . ?
N4 Ru1 O4 88.2(2) . . ?
O1 Ru1 O4 86.84(18) . . ?
O3 Ru1 O4 93.37(19) . . ?
O2 Ru1 N2 90.6(2) . . ?
N4 Ru1 N2 88.2(2) . . ?
O1 Ru1 N2 92.7(2) . . ?
O3 Ru1 N2 177.7(2) . . ?
O4 Ru1 N2 88.8(2) . . ?
C2 O1 Ru1 123.5(5) . . ?
C4 O2 Ru1 123.7(4) . . ?
C2 C1 H1 109.5 . . ?
C2 C1 H2 109.5 . . ?
H1 C1 H2 109.5 . . ?
C2 C1 H3 109.5 . . ?
H1 C1 H3 109.5 . . ?
H2 C1 H3 109.5 . . ?
O1 C2 C3 124.8(7) . . ?
O1 C2 C1 114.5(7) . . ?
C3 C2 C1 120.6(7) . . ?
C4 C3 C2 127.2(7) . . ?
C4 C3 H4 116.4 . . ?
C2 C3 H4 116.4 . . ?
O2 C4 C3 125.6(7) . . ?
O2 C4 C5 114.5(6) . . ?
C3 C4 C5 119.8(6) . . ?
C4 C5 H5 109.5 . . ?
C4 C5 H6 109.5 . . ?
H5 C5 H6 109.5 . . ?
C4 C5 H7 109.5 . . ?
H5 C5 H7 109.5 . . ?
H6 C5 H7 109.5 . . ?
C7 O3 Ru1 122.6(5) . . ?
C9 O4 Ru1 121.4(4) . . ?
C9 O4 Ru2 130.0(4) . . ?
Ru1 O4 Ru2 104.08(18) . . ?
C7 C6 H8 109.5 . . ?
C7 C6 H9 109.5 . . ?
H8 C6 H9 109.5 . . ?
C7 C6 H10 109.5 . . ?
H8 C6 H10 109.5 . . ?
H9 C6 H10 109.5 . . ?
O3 C7 C8 125.8(7) . . ?
O3 C7 C6 115.6(8) . . ?
C8 C7 C6 118.7(8) . . ?
C9 C8 C7 128.2(7) . . ?
C9 C8 H11 115.9 . . ?
C7 C8 H11 115.9 . . ?
O4 C9 C8 124.4(7) . . ?
O4 C9 C10 117.0(6) . . ?
C8 C9 C10 118.6(7) . . ?
C9 C10 H12 109.5 . . ?
C9 C10 H13 109.5 . . ?
H12 C10 H13 109.5 . . ?
C9 C10 H14 109.5 . . ?
H12 C10 H14 109.5 . . ?
H13 C10 H14 109.5 . . ?
C17 Ru2 N1 89.6(3) . . ?
C17 Ru2 N3 91.9(3) . . ?
N1 Ru2 N3 86.6(2) . . ?
C17 Ru2 N7 98.0(3) . . ?
N1 Ru2 N7 171.6(2) . . ?
N3 Ru2 N7 89.6(2) . . ?
C17 Ru2 N5 96.1(3) . . ?
N1 Ru2 N5 88.0(2) . . ?
N3 Ru2 N5 170.3(2) . . ?
N7 Ru2 N5 94.8(2) . . ?
C17 Ru2 O4 173.4(2) . . ?
N1 Ru2 O4 85.0(2) . . ?
N3 Ru2 O4 83.92(18) . . ?
N7 Ru2 O4 87.18(18) . . ?
N5 Ru2 O4 87.66(19) . . ?
C13 N1 N2 107.4(6) . . ?
C13 N1 Ru2 133.1(5) . . ?
N2 N1 Ru2 119.4(4) . . ?
C11 N2 N1 109.5(6) . . ?
C11 N2 Ru1 130.9(5) . . ?
N1 N2 Ru1 119.5(4) . . ?
N2 C11 C12 108.9(7) . . ?
N2 C11 H15 125.6 . . ?
C12 C11 H15 125.6 . . ?
C13 C12 C11 104.5(7) . . ?
C13 C12 H16 127.7 . . ?
C11 C12 H16 127.7 . . ?
N1 C13 C12 109.6(7) . . ?
N1 C13 H17 125.2 . . ?
C12 C13 H17 125.2 . . ?
C16 N3 N4 107.5(6) . . ?
C16 N3 Ru2 133.8(5) . . ?
N4 N3 Ru2 118.6(4) . . ?
C14 N4 N3 108.1(5) . . ?
C14 N4 Ru1 131.7(5) . . ?
N3 N4 Ru1 120.1(4) . . ?
N4 C14 C15 110.3(7) . . ?
N4 C14 H18 124.8 . . ?
C15 C14 H18 124.8 . . ?
C14 C15 C16 104.3(7) . . ?
C14 C15 H19 127.9 . . ?
C16 C15 H19 127.9 . . ?
N3 C16 C15 109.9(6) . . ?
N3 C16 H20 125.1 . . ?
C15 C16 H20 125.1 . . ?
O5 C17 Ru2 173.0(6) . . ?
C20 N5 N6 107.1(6) . . ?
C20 N5 Ru2 123.9(5) . . ?
N6 N5 Ru2 128.4(4) . . ?
C18 N6 N5 107.3(6) . . ?
C18 N6 Ru3 122.7(5) . . ?
N5 N6 Ru3 129.7(4) . . ?
N6 C18 C19 110.3(6) . . ?
N6 C18 H21 124.9 . . ?
C19 C18 H21 124.9 . . ?
C18 C19 C20 103.8(6) . . ?
C18 C19 H22 128.1 . . ?
C20 C19 H22 128.1 . . ?
N5 C20 C19 111.5(7) . . ?
N5 C20 H23 124.3 . . ?
C19 C20 H23 124.3 . . ?
C23 N7 N8 107.5(5) . . ?
C23 N7 Ru2 124.0(5) . . ?
N8 N7 Ru2 128.0(4) . . ?
C21 N8 N7 107.4(5) . . ?
C21 N8 Ru3 122.4(5) . . ?
N7 N8 Ru3 129.7(4) . . ?
N8 C21 C22 110.8(6) . . ?
N8 C21 H24 124.6 . . ?
C22 C21 H24 124.6 . . ?
C21 C22 C23 103.7(6) . . ?
C21 C22 H25 128.2 . . ?
C23 C22 H25 128.2 . . ?
N7 C23 C22 110.6(6) . . ?
N7 C23 H26 124.7 . . ?
C22 C23 H26 124.7 . . ?
O6 Ru3 N6 94.3(2) . . ?
O6 Ru3 O9 178.58(19) . . ?
N6 Ru3 O9 87.1(2) . . ?
O6 Ru3 O7 93.38(18) . . ?
N6 Ru3 O7 88.3(2) . . ?
O9 Ru3 O7 86.75(18) . . ?
O6 Ru3 O8 86.37(18) . . ?
N6 Ru3 O8 174.7(2) . . ?
O9 Ru3 O8 92.23(18) . . ?
O7 Ru3 O8 86.43(18) . . ?
O6 Ru3 N8 91.21(19) . . ?
N6 Ru3 N8 95.1(2) . . ?
O9 Ru3 N8 88.56(19) . . ?
O7 Ru3 N8 174.1(2) . . ?
O8 Ru3 N8 90.2(2) . . ?
C25 O6 Ru3 122.8(4) . . ?
C27 O7 Ru3 123.8(4) . . ?
C25 C24 H27 109.5 . . ?
C25 C24 H28 109.5 . . ?
H27 C24 H28 109.5 . . ?
C25 C24 H29 109.5 . . ?
H27 C24 H29 109.5 . . ?
H28 C24 H29 109.5 . . ?
O6 C25 C26 126.2(7) . . ?
O6 C25 C24 114.8(7) . . ?
C26 C25 C24 118.9(7) . . ?
C25 C26 C27 129.2(7) . . ?
C25 C26 H30 115.4 . . ?
C27 C26 H30 115.4 . . ?
O7 C27 C26 123.8(7) . . ?
O7 C27 C28 113.9(6) . . ?
C26 C27 C28 122.4(7) . . ?
C27 C28 H31 109.5 . . ?
C27 C28 H32 109.5 . . ?
H31 C28 H32 109.5 . . ?
C27 C28 H33 109.5 . . ?
H31 C28 H33 109.5 . . ?
H32 C28 H33 109.5 . . ?
C30 O8 Ru3 122.2(4) . . ?
C32 O9 Ru3 123.7(4) . . ?
C30 C29 H34 109.5 . . ?
C30 C29 H35 109.5 . . ?
H34 C29 H35 109.5 . . ?
C30 C29 H36 109.5 . . ?
H34 C29 H36 109.5 . . ?
H35 C29 H36 109.5 . . ?
O8 C30 C31 125.7(6) . . ?
O8 C30 C29 114.5(6) . . ?
C31 C30 C29 119.8(6) . . ?
C30 C31 C32 127.5(7) . . ?
C30 C31 H37 116.2 . . ?
C32 C31 H37 116.2 . . ?
O9 C32 C31 125.5(6) . . ?
O9 C32 C33 114.9(6) . . ?
C31 C32 C33 119.6(6) . . ?
C32 C33 H38 109.5 . . ?
C32 C33 H39 109.5 . . ?
H38 C33 H39 109.5 . . ?
C32 C33 H40 109.5 . . ?
H38 C33 H40 109.5 . . ?
H39 C33 H40 109.5 . . ?
C35 C34 C39 120.8(15) . . ?
C35 C34 H41 119.6 . . ?
C39 C34 H41 119.6 . . ?
C34 C35 C36 122.6(16) . . ?
C34 C35 H42 118.7 . . ?
C36 C35 H42 118.7 . . ?
C37 C36 C35 119.9(14) . . ?
C37 C36 H43 120 . . ?
C35 C36 H43 120 . . ?
C36 C37 C38 119.0(14) . . ?
C36 C37 H44 120.5 . . ?
C38 C37 H44 120.5 . . ?
C39 C38 C37 120.4(14) . . ?
C39 C38 H45 119.8 . . ?
C37 C38 H45 119.8 . . ?
C38 C39 C34 117.1(13) . . ?
C38 C39 H46 121.4 . . ?
C34 C39 H46 121.4 . . ?
C41 C40 C45 120 . . ?
C41 C40 H47 120 . . ?
C45 C40 H47 120 . . ?
C40 C41 C42 120 . . ?
C40 C41 H48 120 . . ?
C42 C41 H48 120 . . ?
C41 C42 C43 120 . . ?
C41 C42 H49 120 . . ?
C43 C42 H49 120 . . ?
C42 C43 C44 120 . . ?
C42 C43 H50 120 . . ?
C44 C43 H50 120 . . ?
C45 C44 C43 120 . . ?
C45 C44 H51 120 . . ?
C43 C44 H51 120 . . ?
C44 C45 C40 120 . . ?
C44 C45 H52 120 . . ?
C40 C45 H52 120 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Ru1 O1 C2 17.8(6) . . . . ?
N4 Ru1 O1 C2 -151(2) . . . . ?
O3 Ru1 O1 C2 -69.4(6) . . . . ?
O4 Ru1 O1 C2 -162.8(6) . . . . ?
N2 Ru1 O1 C2 108.5(6) . . . . ?
N4 Ru1 O2 C4 162.1(5) . . . . ?
O1 Ru1 O2 C4 -16.9(6) . . . . ?
O3 Ru1 O2 C4 71.2(5) . . . . ?
O4 Ru1 O2 C4 -50(10) . . . . ?
N2 Ru1 O2 C4 -109.7(6) . . . . ?
Ru1 O1 C2 C3 -12.5(10) . . . . ?
Ru1 O1 C2 C1 170.2(5) . . . . ?
O1 C2 C3 C4 -0.6(13) . . . . ?
C1 C2 C3 C4 176.5(7) . . . . ?
Ru1 O2 C4 C3 10.7(10) . . . . ?
Ru1 O2 C4 C5 -173.8(4) . . . . ?
C2 C3 C4 O2 1.6(13) . . . . ?
C2 C3 C4 C5 -173.7(7) . . . . ?
O2 Ru1 O3 C7 -164.2(6) . . . . ?
N4 Ru1 O3 C7 103.0(6) . . . . ?
O1 Ru1 O3 C7 -71.9(6) . . . . ?
O4 Ru1 O3 C7 14.8(6) . . . . ?
N2 Ru1 O3 C7 173(5) . . . . ?
O2 Ru1 O4 C9 99(9) . . . . ?
N4 Ru1 O4 C9 -113.2(5) . . . . ?
O1 Ru1 O4 C9 65.8(5) . . . . ?
O3 Ru1 O4 C9 -22.3(5) . . . . ?
N2 Ru1 O4 C9 158.6(5) . . . . ?
O2 Ru1 O4 Ru2 -102(9) . . . . ?
N4 Ru1 O4 Ru2 45.1(2) . . . . ?
O1 Ru1 O4 Ru2 -135.9(2) . . . . ?
O3 Ru1 O4 Ru2 136.05(19) . . . . ?
N2 Ru1 O4 Ru2 -43.1(2) . . . . ?
Ru1 O3 C7 C8 -3.6(11) . . . . ?
Ru1 O3 C7 C6 175.2(6) . . . . ?
O3 C7 C8 C9 -7.5(14) . . . . ?
C6 C7 C8 C9 173.7(8) . . . . ?
Ru1 O4 C9 C8 19.2(9) . . . . ?
Ru2 O4 C9 C8 -132.9(6) . . . . ?
Ru1 O4 C9 C10 -162.1(5) . . . . ?
Ru2 O4 C9 C10 45.8(9) . . . . ?
C7 C8 C9 O4 -1.7(13) . . . . ?
C7 C8 C9 C10 179.6(8) . . . . ?
C9 O4 Ru2 C17 162(2) . . . . ?
Ru1 O4 Ru2 C17 7(2) . . . . ?
C9 O4 Ru2 N1 -161.5(6) . . . . ?
Ru1 O4 Ru2 N1 42.7(2) . . . . ?
C9 O4 Ru2 N3 111.4(6) . . . . ?
Ru1 O4 Ru2 N3 -44.3(2) . . . . ?
C9 O4 Ru2 N7 21.5(6) . . . . ?
Ru1 O4 Ru2 N7 -134.2(2) . . . . ?
C9 O4 Ru2 N5 -73.4(6) . . . . ?
Ru1 O4 Ru2 N5 130.9(2) . . . . ?
C17 Ru2 N1 C13 -27.7(7) . . . . ?
N3 Ru2 N1 C13 -119.6(7) . . . . ?
N7 Ru2 N1 C13 177.7(12) . . . . ?
N5 Ru2 N1 C13 68.4(7) . . . . ?
O4 Ru2 N1 C13 156.2(7) . . . . ?
C17 Ru2 N1 N2 149.2(5) . . . . ?
N3 Ru2 N1 N2 57.2(5) . . . . ?
N7 Ru2 N1 N2 -5.5(17) . . . . ?
N5 Ru2 N1 N2 -114.8(5) . . . . ?
O4 Ru2 N1 N2 -26.9(5) . . . . ?
C13 N1 N2 C11 -1.8(8) . . . . ?
Ru2 N1 N2 C11 -179.4(5) . . . . ?
C13 N1 N2 Ru1 177.1(5) . . . . ?
Ru2 N1 N2 Ru1 -0.5(7) . . . . ?
O2 Ru1 N2 C11 28.2(7) . . . . ?
N4 Ru1 N2 C11 121.0(7) . . . . ?
O1 Ru1 N2 C11 -64.0(7) . . . . ?
O3 Ru1 N2 C11 51(6) . . . . ?
O4 Ru1 N2 C11 -150.8(7) . . . . ?
O2 Ru1 N2 N1 -150.5(5) . . . . ?
N4 Ru1 N2 N1 -57.6(5) . . . . ?
O1 Ru1 N2 N1 117.3(5) . . . . ?
O3 Ru1 N2 N1 -128(5) . . . . ?
O4 Ru1 N2 N1 30.6(5) . . . . ?
N1 N2 C11 C12 1.1(9) . . . . ?
Ru1 N2 C11 C12 -177.6(6) . . . . ?
N2 C11 C12 C13 0.0(10) . . . . ?
N2 N1 C13 C12 1.8(9) . . . . ?
Ru2 N1 C13 C12 178.9(6) . . . . ?
C11 C12 C13 N1 -1.1(10) . . . . ?
C17 Ru2 N3 C16 37.8(7) . . . . ?
N1 Ru2 N3 C16 127.3(6) . . . . ?
N7 Ru2 N3 C16 -60.2(6) . . . . ?
N5 Ru2 N3 C16 -176.8(11) . . . . ?
O4 Ru2 N3 C16 -147.4(6) . . . . ?
C17 Ru2 N3 N4 -147.2(5) . . . . ?
N1 Ru2 N3 N4 -57.7(4) . . . . ?
N7 Ru2 N3 N4 114.9(4) . . . . ?
N5 Ru2 N3 N4 -1.8(15) . . . . ?
O4 Ru2 N3 N4 27.7(4) . . . . ?
C16 N3 N4 C14 -0.2(7) . . . . ?
Ru2 N3 N4 C14 -176.4(4) . . . . ?
C16 N3 N4 Ru1 177.1(4) . . . . ?
Ru2 N3 N4 Ru1 0.9(6) . . . . ?
O2 Ru1 N4 C14 -36.0(6) . . . . ?
O1 Ru1 N4 C14 133(2) . . . . ?
O3 Ru1 N4 C14 51.3(6) . . . . ?
O4 Ru1 N4 C14 144.7(6) . . . . ?
N2 Ru1 N4 C14 -126.5(6) . . . . ?
O2 Ru1 N4 N3 147.5(5) . . . . ?
O1 Ru1 N4 N3 -43(3) . . . . ?
O3 Ru1 N4 N3 -125.3(5) . . . . ?
O4 Ru1 N4 N3 -31.9(5) . . . . ?
N2 Ru1 N4 N3 56.9(5) . . . . ?
N3 N4 C14 C15 0.4(8) . . . . ?
Ru1 N4 C14 C15 -176.5(5) . . . . ?
N4 C14 C15 C16 -0.4(8) . . . . ?
N4 N3 C16 C15 0.0(8) . . . . ?
Ru2 N3 C16 C15 175.4(5) . . . . ?
C14 C15 C16 N3 0.2(8) . . . . ?
N1 Ru2 C17 O5 -39(6) . . . . ?
N3 Ru2 C17 O5 48(6) . . . . ?
N7 Ru2 C17 O5 137(6) . . . . ?
N5 Ru2 C17 O5 -127(6) . . . . ?
O4 Ru2 C17 O5 -3(7) . . . . ?
C17 Ru2 N5 C20 116.7(6) . . . . ?
N1 Ru2 N5 C20 27.3(6) . . . . ?
N3 Ru2 N5 C20 -28.5(16) . . . . ?
N7 Ru2 N5 C20 -144.8(6) . . . . ?
O4 Ru2 N5 C20 -57.8(6) . . . . ?
C17 Ru2 N5 N6 -72.9(6) . . . . ?
N1 Ru2 N5 N6 -162.2(5) . . . . ?
N3 Ru2 N5 N6 142.0(11) . . . . ?
N7 Ru2 N5 N6 25.7(5) . . . . ?
O4 Ru2 N5 N6 112.7(5) . . . . ?
C20 N5 N6 C18 1.0(7) . . . . ?
Ru2 N5 N6 C18 -170.8(5) . . . . ?
C20 N5 N6 Ru3 175.6(5) . . . . ?
Ru2 N5 N6 Ru3 3.9(8) . . . . ?
N5 N6 C18 C19 -1.7(8) . . . . ?
Ru3 N6 C18 C19 -176.8(5) . . . . ?
N6 C18 C19 C20 1.7(8) . . . . ?
N6 N5 C20 C19 0.1(8) . . . . ?
Ru2 N5 C20 C19 172.3(5) . . . . ?
C18 C19 C20 N5 -1.1(9) . . . . ?
C17 Ru2 N7 C23 -119.0(5) . . . . ?
N1 Ru2 N7 C23 35.4(17) . . . . ?
N3 Ru2 N7 C23 -27.2(5) . . . . ?
N5 Ru2 N7 C23 144.2(5) . . . . ?
O4 Ru2 N7 C23 56.8(5) . . . . ?
C17 Ru2 N7 N8 69.7(5) . . . . ?
N1 Ru2 N7 N8 -136.0(14) . . . . ?
N3 Ru2 N7 N8 161.5(5) . . . . ?
N5 Ru2 N7 N8 -27.1(5) . . . . ?
O4 Ru2 N7 N8 -114.6(5) . . . . ?
C23 N7 N8 C21 -0.9(6) . . . . ?
Ru2 N7 N8 C21 171.5(4) . . . . ?
C23 N7 N8 Ru3 -172.8(4) . . . . ?
Ru2 N7 N8 Ru3 -0.3(7) . . . . ?
N7 N8 C21 C22 0.3(7) . . . . ?
Ru3 N8 C21 C22 172.9(4) . . . . ?
N8 C21 C22 C23 0.4(8) . . . . ?
N8 N7 C23 C22 1.2(7) . . . . ?
Ru2 N7 C23 C22 -171.6(4) . . . . ?
C21 C22 C23 N7 -0.9(8) . . . . ?
C18 N6 Ru3 O6 -125.2(5) . . . . ?
N5 N6 Ru3 O6 60.9(5) . . . . ?
C18 N6 Ru3 O9 54.9(5) . . . . ?
N5 N6 Ru3 O9 -119.0(5) . . . . ?
C18 N6 Ru3 O7 -31.9(5) . . . . ?
N5 N6 Ru3 O7 154.2(5) . . . . ?
C18 N6 Ru3 O8 -28(2) . . . . ?
N5 N6 Ru3 O8 157.7(18) . . . . ?
C18 N6 Ru3 N8 143.2(5) . . . . ?
N5 N6 Ru3 N8 -30.7(5) . . . . ?
C21 N8 Ru3 O6 123.8(5) . . . . ?
N7 N8 Ru3 O6 -65.4(5) . . . . ?
C21 N8 Ru3 N6 -141.8(5) . . . . ?
N7 N8 Ru3 N6 29.0(5) . . . . ?
C21 N8 Ru3 O9 -54.8(5) . . . . ?
N7 N8 Ru3 O9 116.0(5) . . . . ?
C21 N8 Ru3 O7 -17(2) . . . . ?
N7 N8 Ru3 O7 153.4(17) . . . . ?
C21 N8 Ru3 O8 37.4(5) . . . . ?
N7 N8 Ru3 O8 -151.8(5) . . . . ?
N6 Ru3 O6 C25 97.5(5) . . . . ?
O9 Ru3 O6 C25 -86(8) . . . . ?
O7 Ru3 O6 C25 9.0(5) . . . . ?
O8 Ru3 O6 C25 -77.2(5) . . . . ?
N8 Ru3 O6 C25 -167.3(5) . . . . ?
O6 Ru3 O7 C27 -7.2(5) . . . . ?
N6 Ru3 O7 C27 -101.4(5) . . . . ?
O9 Ru3 O7 C27 171.4(5) . . . . ?
O8 Ru3 O7 C27 79.0(5) . . . . ?
N8 Ru3 O7 C27 133.9(18) . . . . ?
Ru3 O6 C25 C26 -7.5(10) . . . . ?
Ru3 O6 C25 C24 173.9(5) . . . . ?
O6 C25 C26 C27 0.7(14) . . . . ?
C24 C25 C26 C27 179.3(8) . . . . ?
Ru3 O7 C27 C26 3.4(10) . . . . ?
Ru3 O7 C27 C28 -176.3(5) . . . . ?
C25 C26 C27 O7 1.6(13) . . . . ?
C25 C26 C27 C28 -178.7(8) . . . . ?
O6 Ru3 O8 C30 161.1(5) . . . . ?
N6 Ru3 O8 C30 64(2) . . . . ?
O9 Ru3 O8 C30 -19.1(5) . . . . ?
O7 Ru3 O8 C30 67.5(5) . . . . ?
N8 Ru3 O8 C30 -107.6(5) . . . . ?
O6 Ru3 O9 C32 24(8) . . . . ?
N6 Ru3 O9 C32 -160.3(5) . . . . ?
O7 Ru3 O9 C32 -71.9(5) . . . . ?
O8 Ru3 O9 C32 14.4(5) . . . . ?
N8 Ru3 O9 C32 104.5(5) . . . . ?
Ru3 O8 C30 C31 16.1(9) . . . . ?
Ru3 O8 C30 C29 -165.7(4) . . . . ?
O8 C30 C31 C32 -1.7(12) . . . . ?
C29 C30 C31 C32 -179.7(7) . . . . ?
Ru3 O9 C32 C31 -6.1(9) . . . . ?
Ru3 O9 C32 C33 173.5(4) . . . . ?
C30 C31 C32 O9 -4.2(12) . . . . ?
C30 C31 C32 C33 176.2(7) . . . . ?
C39 C34 C35 C36 -1(2) . . . . ?
C34 C35 C36 C37 5(2) . . . . ?
C35 C36 C37 C38 -4.5(19) . . . . ?
C36 C37 C38 C39 0.7(17) . . . . ?
C37 C38 C39 C34 2.8(17) . . . . ?
C35 C34 C39 C38 -2.7(18) . . . . ?
C45 C40 C41 C42 0 . . . . ?
C40 C41 C42 C43 0 . . . . ?
C41 C42 C43 C44 0 . . . . ?
C42 C43 C44 C45 0 . . . . ?
C43 C44 C45 C40 0 . . . . ?
C41 C40 C45 C44 0 . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C10 H12 N7 0.98 2.53 3.199(9) 125.4 .
C10 H12 N8 0.98 2.56 3.442(9) 150.3 .
C10 H14 N5 0.98 2.67 3.282(9) 120.7 .

# 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 1016236'
#######################################################################
#
#                 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_RuZnRu
_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C38 H46 N8 O8 Ru2 Zn'
_chemical_formula_moiety         'C32 H40 N8 O8 Ru2 Zn, C6H6'
_chemical_formula_weight         1010.34

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 n 1'
_symmetry_space_group_name_Hall  'P -2yac'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   8.4786(11)
_cell_length_b                   16.651(2)
_cell_length_c                   15.444(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.841(2)
_cell_angle_gamma                90
_cell_volume                     2177.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4805
_cell_measurement_theta_min      2.4464
_cell_measurement_theta_max      21.675

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
_exptl_crystal_description       prism
_exptl_crystal_colour            red-black
_exptl_crystal_size_max          0.299
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.102
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.9

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

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_number            24846
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_full        27.58
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_reflns_number_total             9839
_reflns_number_gt                7054
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'Bruker Instrument Service v2012.10.0.0'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

#----------------------------------------------------------------------------#
#                   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 > 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)+(0.0242P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9839
_refine_ls_number_parameters     492
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.0758
_refine_ls_wR_factor_gt          0.0655
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_restrained_S_all      0.966
_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   0.013(13)
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.073

#----------------------------------------------------------------------------#
#                   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'
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
Ru1 Ru -0.08895(4) 0.16736(2) -0.21396(3) 0.04088(11) Uani 1 1 d . . .
Zn1 Zn 0.00303(7) 0.27664(4) -0.01348(4) 0.04746(16) Uani 1 1 d . . .
Ru2 Ru 0.08787(4) 0.26664(2) 0.21972(3) 0.04150(11) Uani 1 1 d . . .
O1 O -0.3038(5) 0.1502(2) -0.2766(3) 0.0498(10) Uani 1 1 d . . .
O2 O 0.0061(5) 0.2016(3) -0.3251(3) 0.0576(11) Uani 1 1 d . . .
C1 C -0.4983(7) 0.1437(4) -0.3890(4) 0.081(2) Uani 1 1 d . . .
H1 H -0.5283 0.0907 -0.3717 0.121 Uiso 1 1 calc R . .
H2 H -0.5071 0.1477 -0.4511 0.121 Uiso 1 1 calc R . .
H3 H -0.5667 0.1825 -0.3642 0.121 Uiso 1 1 calc R . .
C2 C -0.3310(7) 0.1596(3) -0.3579(4) 0.0526(15) Uani 1 1 d . . .
C3 C -0.2221(8) 0.1820(4) -0.4162(4) 0.0675(19) Uani 1 1 d . . .
H4 H -0.2585 0.1848 -0.474 0.081 Uiso 1 1 calc R . .
C4 C -0.0643(8) 0.2007(4) -0.3993(4) 0.0653(17) Uani 1 1 d . . .
C5 C 0.0386(10) 0.2267(6) -0.4724(4) 0.113(3) Uani 1 1 d . . .
H5 H -0.0218 0.2242 -0.5266 0.17 Uiso 1 1 calc R . .
H6 H 0.128 0.1916 -0.4744 0.17 Uiso 1 1 calc R . .
H7 H 0.0743 0.2808 -0.4622 0.17 Uiso 1 1 calc R . .
O3 O -0.0282(4) 0.0537(2) -0.2443(2) 0.0558(10) Uani 1 1 d . . .
O4 O -0.1796(4) 0.1338(2) -0.1022(2) 0.0489(9) Uani 1 1 d . . .
C6 C 0.0324(8) -0.0838(3) -0.2242(5) 0.088(2) Uani 1 1 d . . .
H8 H 0.0278 -0.0839 -0.2864 0.132 Uiso 1 1 calc R . .
H9 H -0.0295 -0.1275 -0.2037 0.132 Uiso 1 1 calc R . .
H10 H 0.1401 -0.0899 -0.2029 0.132 Uiso 1 1 calc R . .
C7 C -0.0331(6) -0.0042(4) -0.1916(4) 0.0592(15) Uani 1 1 d . . .
C8 C -0.0946(8) -0.0016(3) -0.1098(4) 0.0673(16) Uani 1 1 d . . .
H11 H -0.0876 -0.0488 -0.0776 0.081 Uiso 1 1 calc R . .
C9 C -0.1647(6) 0.0628(3) -0.0709(4) 0.0509(14) Uani 1 1 d . . .
C10 C -0.2334(7) 0.0529(4) 0.0161(4) 0.0722(18) Uani 1 1 d . . .
H12 H -0.2298 -0.0027 0.0324 0.108 Uiso 1 1 calc R . .
H13 H -0.341 0.071 0.0131 0.108 Uiso 1 1 calc R . .
H14 H -0.1733 0.084 0.0584 0.108 Uiso 1 1 calc R . .
N1 N -0.1562(5) 0.2838(2) -0.1884(3) 0.0449(11) Uani 1 1 d . . .
N2 N -0.1283(5) 0.3222(3) -0.1127(3) 0.0527(11) Uani 1 1 d . . .
C11 C -0.2041(8) 0.3922(4) -0.1184(4) 0.0672(17) Uani 1 1 d . . .
H15 H -0.206 0.4302 -0.0743 0.081 Uiso 1 1 calc R . .
C12 C -0.2783(8) 0.4000(4) -0.1981(4) 0.079(2) Uani 1 1 d . . .
H16 H -0.3368 0.4437 -0.2193 0.095 Uiso 1 1 calc R . .
C13 C -0.2485(8) 0.3304(3) -0.2400(4) 0.0695(18) Uani 1 1 d . . .
H17 H -0.2862 0.3173 -0.2958 0.083 Uiso 1 1 calc R . .
N3 N 0.1269(6) 0.1795(3) -0.1551(3) 0.0441(12) Uani 1 1 d . . .
N4 N 0.1589(5) 0.2148(3) -0.0774(3) 0.0534(12) Uani 1 1 d . . .
C14 C 0.3162(6) 0.2157(4) -0.0640(4) 0.0664(17) Uani 1 1 d . . .
H18 H 0.3699 0.2382 -0.016 0.08 Uiso 1 1 calc R . .
C15 C 0.3861(7) 0.1790(4) -0.1307(4) 0.0687(19) Uani 1 1 d . . .
H19 H 0.4934 0.1707 -0.1371 0.082 Uiso 1 1 calc R . .
C16 C 0.2626(7) 0.1568(3) -0.1866(4) 0.0576(16) Uani 1 1 d . . .
H20 H 0.2726 0.1299 -0.2388 0.069 Uiso 1 1 calc R . .
N5 N -0.1580(5) 0.2557(3) 0.0721(3) 0.0503(12) Uani 1 1 d . . .
N6 N -0.1264(6) 0.2568(2) 0.1594(3) 0.0441(12) Uani 1 1 d . . .
C17 C -0.2654(7) 0.2540(3) 0.1980(4) 0.0576(16) Uani 1 1 d . . .
H21 H -0.2773 0.253 0.2575 0.069 Uiso 1 1 calc R . .
C18 C -0.3861(7) 0.2530(3) 0.1361(4) 0.0642(17) Uani 1 1 d . . .
H22 H -0.4939 0.2517 0.1447 0.077 Uiso 1 1 calc R . .
C19 C -0.3148(7) 0.2542(4) 0.0592(4) 0.0655(18) Uani 1 1 d . . .
H23 H -0.3679 0.2541 0.005 0.079 Uiso 1 1 calc R . .
N7 N 0.1351(5) 0.3570(3) 0.0514(3) 0.0525(12) Uani 1 1 d . . .
N8 N 0.1620(5) 0.3556(2) 0.1398(3) 0.0434(11) Uani 1 1 d . . .
C20 C 0.2510(7) 0.4184(3) 0.1615(4) 0.0642(16) Uani 1 1 d . . .
H24 H 0.2859 0.4308 0.2179 0.077 Uiso 1 1 calc R . .
C21 C 0.2850(8) 0.4626(4) 0.0901(4) 0.082(2) Uani 1 1 d . . .
H25 H 0.3449 0.5093 0.0875 0.099 Uiso 1 1 calc R . .
C22 C 0.2092(8) 0.4212(4) 0.0233(4) 0.0714(19) Uani 1 1 d . . .
H26 H 0.2098 0.4365 -0.0346 0.086 Uiso 1 1 calc R . .
O5 O 0.1769(4) 0.1860(2) 0.1391(2) 0.0491(10) Uani 1 1 d . . .
O6 O 0.0206(4) 0.1814(2) 0.3045(2) 0.0560(10) Uani 1 1 d . . .
C23 C 0.2462(8) 0.0610(4) 0.0823(4) 0.086(2) Uani 1 1 d . . .
H27 H 0.1765 0.0586 0.0314 0.128 Uiso 1 1 calc R . .
H28 H 0.2659 0.0076 0.1037 0.128 Uiso 1 1 calc R . .
H29 H 0.3442 0.0853 0.0679 0.128 Uiso 1 1 calc R . .
C24 C 0.1707(7) 0.1105(4) 0.1513(4) 0.0592(16) Uani 1 1 d . . .
C25 C 0.1049(8) 0.0721(3) 0.2205(4) 0.0672(17) Uani 1 1 d . . .
H30 H 0.1075 0.0162 0.2197 0.081 Uiso 1 1 calc R . .
C26 C 0.0350(6) 0.1071(4) 0.2915(4) 0.0552(15) Uani 1 1 d . . .
C27 C -0.0277(7) 0.0535(4) 0.3602(4) 0.079(2) Uani 1 1 d . . .
H31 H -0.0408 0.0841 0.412 0.118 Uiso 1 1 calc R . .
H32 H 0.0454 0.0105 0.3723 0.118 Uiso 1 1 calc R . .
H33 H -0.1278 0.0318 0.3401 0.118 Uiso 1 1 calc R . .
O7 O 0.3015(5) 0.2740(2) 0.2854(3) 0.0530(11) Uani 1 1 d . . .
O8 O -0.0037(4) 0.3489(2) 0.2991(2) 0.0531(10) Uani 1 1 d . . .
C28 C 0.4972(8) 0.3092(5) 0.3944(4) 0.095(2) Uani 1 1 d . . .
H34 H 0.5377 0.2562 0.3854 0.142 Uiso 1 1 calc R . .
H35 H 0.4962 0.3199 0.4555 0.142 Uiso 1 1 calc R . .
H36 H 0.5633 0.3478 0.3676 0.142 Uiso 1 1 calc R . .
C29 C 0.3290(7) 0.3151(4) 0.3542(4) 0.0552(15) Uani 1 1 d . . .
C30 C 0.2228(7) 0.3667(4) 0.3915(3) 0.0615(16) Uani 1 1 d . . .
H37 H 0.2604 0.3951 0.4401 0.074 Uiso 1 1 calc R . .
C31 C 0.0656(7) 0.3804(3) 0.3639(4) 0.0540(15) Uani 1 1 d . . .
C32 C -0.0331(8) 0.4395(4) 0.4128(4) 0.087(2) Uani 1 1 d . . .
H38 H -0.0655 0.4829 0.3751 0.13 Uiso 1 1 calc R . .
H39 H 0.0284 0.4603 0.4616 0.13 Uiso 1 1 calc R . .
H40 H -0.1248 0.4127 0.4328 0.13 Uiso 1 1 calc R . .
C33A C 0.3191(15) 0.3644(5) 0.7007(9) 0.090(4) Uiso 0.5 1 d PG A 1
H41 H 0.3566 0.3127 0.7114 0.108 Uiso 0.5 1 calc PR A 1
C34A C 0.3949(12) 0.4141(10) 0.6435(7) 0.092(5) Uiso 0.5 1 d PG A 1
H42 H 0.4831 0.3957 0.6161 0.111 Uiso 0.5 1 calc PR A 1
C35A C 0.3388(14) 0.4914(9) 0.6275(8) 0.081(4) Uiso 0.5 1 d PG A 1
H43 H 0.3895 0.5247 0.5893 0.097 Uiso 0.5 1 calc PR A 1
C36A C 0.2070(18) 0.5190(5) 0.6685(10) 0.094(5) Uiso 0.5 1 d PG A 1
H44 H 0.1694 0.5707 0.6578 0.112 Uiso 0.5 1 calc PR A 1
C37A C 0.1312(14) 0.4693(10) 0.7256(8) 0.127(7) Uiso 0.5 1 d PG A 1
H45 H 0.043 0.4877 0.7531 0.152 Uiso 0.5 1 calc PR A 1
C38A C 0.1873(13) 0.3920(8) 0.7417(8) 0.080(4) Uiso 0.5 1 d PG A 1
H46 H 0.1366 0.3587 0.7799 0.096 Uiso 0.5 1 calc PR A 1
C33B C 0.3420(16) 0.3799(7) 0.6527(12) 0.123(6) Uiso 0.5 1 d PG B 2
H47 H 0.3948 0.3346 0.634 0.147 Uiso 0.5 1 calc PR B 2
C34B C 0.3839(14) 0.4555(11) 0.6236(8) 0.100(5) Uiso 0.5 1 d PG B 2
H48 H 0.4647 0.4609 0.5854 0.12 Uiso 0.5 1 calc PR B 2
C35B C 0.3051(17) 0.5232(6) 0.6515(8) 0.075(4) Uiso 0.5 1 d PG B 2
H49 H 0.3331 0.5739 0.6321 0.09 Uiso 0.5 1 calc PR B 2
C36B C 0.1844(14) 0.5152(8) 0.7086(11) 0.127(7) Uiso 0.5 1 d PG B 2
H50 H 0.1316 0.5605 0.7273 0.152 Uiso 0.5 1 calc PR B 2
C37B C 0.1425(17) 0.4396(11) 0.7377(9) 0.134(8) Uiso 0.5 1 d PG B 2
H51 H 0.0617 0.4342 0.7759 0.161 Uiso 0.5 1 calc PR B 2
C38B C 0.221(2) 0.3719(6) 0.7098(9) 0.101(5) Uiso 0.5 1 d PG B 2
H52 H 0.1932 0.3212 0.7293 0.121 Uiso 0.5 1 calc PR B 2



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

_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 O4 2.004(3) . ?
Ru1 N3 2.013(5) . ?
Ru1 O2 2.015(4) . ?
Ru1 O3 2.023(4) . ?
Ru1 O1 2.039(4) . ?
Ru1 N1 2.064(4) . ?
Zn1 N4 1.978(5) . ?
Zn1 N5 1.978(4) . ?
Zn1 N7 1.984(4) . ?
Zn1 N2 1.998(5) . ?
Ru2 O5 2.003(3) . ?
Ru2 N6 2.006(5) . ?
Ru2 O8 2.019(3) . ?
Ru2 O6 2.032(4) . ?
Ru2 O7 2.035(4) . ?
Ru2 N8 2.047(4) . ?
O1 C2 1.275(6) . ?
O2 C4 1.265(6) . ?
C1 C2 1.499(8) . ?
C1 H1 0.96 . ?
C1 H2 0.96 . ?
C1 H3 0.96 . ?
C2 C3 1.373(8) . ?
C3 C4 1.386(8) . ?
C3 H4 0.93 . ?
C4 C5 1.523(8) . ?
C5 H5 0.96 . ?
C5 H6 0.96 . ?
C5 H7 0.96 . ?
O3 C7 1.265(6) . ?
O4 C9 1.281(6) . ?
C6 C7 1.532(7) . ?
C6 H8 0.96 . ?
C6 H9 0.96 . ?
C6 H10 0.96 . ?
C7 C8 1.391(8) . ?
C8 C9 1.378(8) . ?
C8 H11 0.93 . ?
C9 C10 1.499(7) . ?
C10 H12 0.96 . ?
C10 H13 0.96 . ?
C10 H14 0.96 . ?
N1 C13 1.338(6) . ?
N1 N2 1.343(5) . ?
N2 C11 1.332(7) . ?
C11 C12 1.361(8) . ?
C11 H15 0.93 . ?
C12 C13 1.357(8) . ?
C12 H16 0.93 . ?
C13 H17 0.93 . ?
N3 C16 1.326(6) . ?
N3 N4 1.351(6) . ?
N4 C14 1.339(6) . ?
C14 C15 1.358(8) . ?
C14 H18 0.93 . ?
C15 C16 1.374(8) . ?
C15 H19 0.93 . ?
C16 H20 0.93 . ?
N5 C19 1.335(7) . ?
N5 N6 1.362(6) . ?
N6 C17 1.348(7) . ?
C17 C18 1.365(8) . ?
C17 H21 0.93 . ?
C18 C19 1.360(8) . ?
C18 H22 0.93 . ?
C19 H23 0.93 . ?
N7 C22 1.324(7) . ?
N7 N8 1.373(5) . ?
N8 C20 1.323(6) . ?
C20 C21 1.368(8) . ?
C20 H24 0.93 . ?
C21 C22 1.373(8) . ?
C21 H25 0.93 . ?
C22 H26 0.93 . ?
O5 C24 1.273(7) . ?
O6 C26 1.260(6) . ?
C23 C24 1.515(8) . ?
C23 H27 0.96 . ?
C23 H28 0.96 . ?
C23 H29 0.96 . ?
C24 C25 1.387(8) . ?
C25 C26 1.399(8) . ?
C25 H30 0.93 . ?
C26 C27 1.503(7) . ?
C27 H31 0.96 . ?
C27 H32 0.96 . ?
C27 H33 0.96 . ?
O7 C29 1.276(6) . ?
O8 C31 1.251(6) . ?
C28 C29 1.530(8) . ?
C28 H34 0.96 . ?
C28 H35 0.96 . ?
C28 H36 0.96 . ?
C29 C30 1.390(7) . ?
C30 C31 1.398(8) . ?
C30 H37 0.93 . ?
C31 C32 1.518(8) . ?
C32 H38 0.96 . ?
C32 H39 0.96 . ?
C32 H40 0.96 . ?
C33A C34A 1.39 . ?
C33A C38A 1.39 . ?
C33A H41 0.93 . ?
C34A C35A 1.39 . ?
C34A H42 0.93 . ?
C35A C36A 1.39 . ?
C35A H43 0.93 . ?
C36A C37A 1.39 . ?
C36A H44 0.93 . ?
C37A C38A 1.39 . ?
C37A H45 0.93 . ?
C38A H46 0.93 . ?
C33B C34B 1.39 . ?
C33B C38B 1.39 . ?
C33B H47 0.93 . ?
C34B C35B 1.39 . ?
C34B H48 0.93 . ?
C35B C36B 1.39 . ?
C35B H49 0.93 . ?
C36B C37B 1.39 . ?
C36B H50 0.93 . ?
C37B C38B 1.39 . ?
C37B H51 0.93 . ?
C38B H52 0.93 . ?

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
O4 Ru1 N3 91.02(16) . . ?
O4 Ru1 O2 178.91(16) . . ?
N3 Ru1 O2 87.91(17) . . ?
O4 Ru1 O3 92.97(15) . . ?
N3 Ru1 O3 87.87(16) . . ?
O2 Ru1 O3 87.12(16) . . ?
O4 Ru1 O1 89.88(14) . . ?
N3 Ru1 O1 177.24(19) . . ?
O2 Ru1 O1 91.20(16) . . ?
O3 Ru1 O1 89.47(15) . . ?
O4 Ru1 N1 88.60(15) . . ?
N3 Ru1 N1 94.16(17) . . ?
O2 Ru1 N1 91.34(17) . . ?
O3 Ru1 N1 177.41(17) . . ?
O1 Ru1 N1 88.47(16) . . ?
N4 Zn1 N5 137.92(19) . . ?
N4 Zn1 N7 103.22(18) . . ?
N5 Zn1 N7 99.92(18) . . ?
N4 Zn1 N2 100.12(19) . . ?
N5 Zn1 N2 101.70(18) . . ?
N7 Zn1 N2 114.25(19) . . ?
O5 Ru2 N6 90.99(16) . . ?
O5 Ru2 O8 178.96(16) . . ?
N6 Ru2 O8 88.31(16) . . ?
O5 Ru2 O6 93.37(14) . . ?
N6 Ru2 O6 88.00(16) . . ?
O8 Ru2 O6 87.37(16) . . ?
O5 Ru2 O7 89.78(15) . . ?
N6 Ru2 O7 177.49(19) . . ?
O8 Ru2 O7 90.95(15) . . ?
O6 Ru2 O7 89.57(16) . . ?
O5 Ru2 N8 88.50(15) . . ?
N6 Ru2 N8 94.43(17) . . ?
O8 Ru2 N8 90.79(14) . . ?
O6 Ru2 N8 176.91(16) . . ?
O7 Ru2 N8 87.98(16) . . ?
C2 O1 Ru1 124.3(4) . . ?
C4 O2 Ru1 125.3(4) . . ?
C2 C1 H1 109.5 . . ?
C2 C1 H2 109.5 . . ?
H1 C1 H2 109.5 . . ?
C2 C1 H3 109.5 . . ?
H1 C1 H3 109.5 . . ?
H2 C1 H3 109.5 . . ?
O1 C2 C3 125.8(5) . . ?
O1 C2 C1 114.6(5) . . ?
C3 C2 C1 119.6(5) . . ?
C2 C3 C4 127.7(5) . . ?
C2 C3 H4 116.1 . . ?
C4 C3 H4 116.1 . . ?
O2 C4 C3 125.5(5) . . ?
O2 C4 C5 113.9(6) . . ?
C3 C4 C5 120.5(6) . . ?
C4 C5 H5 109.5 . . ?
C4 C5 H6 109.5 . . ?
H5 C5 H6 109.5 . . ?
C4 C5 H7 109.5 . . ?
H5 C5 H7 109.5 . . ?
H6 C5 H7 109.5 . . ?
C7 O3 Ru1 123.2(3) . . ?
C9 O4 Ru1 123.2(3) . . ?
C7 C6 H8 109.5 . . ?
C7 C6 H9 109.5 . . ?
H8 C6 H9 109.5 . . ?
C7 C6 H10 109.5 . . ?
H8 C6 H10 109.5 . . ?
H9 C6 H10 109.5 . . ?
O3 C7 C8 125.9(5) . . ?
O3 C7 C6 115.1(5) . . ?
C8 C7 C6 118.9(6) . . ?
C9 C8 C7 127.5(5) . . ?
C9 C8 H11 116.2 . . ?
C7 C8 H11 116.2 . . ?
O4 C9 C8 126.2(5) . . ?
O4 C9 C10 113.8(5) . . ?
C8 C9 C10 120.0(5) . . ?
C9 C10 H12 109.5 . . ?
C9 C10 H13 109.5 . . ?
H12 C10 H13 109.5 . . ?
C9 C10 H14 109.5 . . ?
H12 C10 H14 109.5 . . ?
H13 C10 H14 109.5 . . ?
C13 N1 N2 108.4(4) . . ?
C13 N1 Ru1 126.2(4) . . ?
N2 N1 Ru1 125.1(3) . . ?
C11 N2 N1 107.2(5) . . ?
C11 N2 Zn1 129.1(4) . . ?
N1 N2 Zn1 123.7(3) . . ?
N2 C11 C12 110.1(6) . . ?
N2 C11 H15 125 . . ?
C12 C11 H15 125 . . ?
C13 C12 C11 105.1(6) . . ?
C13 C12 H16 127.4 . . ?
C11 C12 H16 127.4 . . ?
N1 C13 C12 109.2(6) . . ?
N1 C13 H17 125.4 . . ?
C12 C13 H17 125.4 . . ?
C16 N3 N4 108.1(5) . . ?
C16 N3 Ru1 126.2(4) . . ?
N4 N3 Ru1 125.7(4) . . ?
C14 N4 N3 107.2(5) . . ?
C14 N4 Zn1 127.1(4) . . ?
N3 N4 Zn1 124.0(4) . . ?
N4 C14 C15 110.3(5) . . ?
N4 C14 H18 124.9 . . ?
C15 C14 H18 124.9 . . ?
C14 C15 C16 104.5(5) . . ?
C14 C15 H19 127.8 . . ?
C16 C15 H19 127.8 . . ?
N3 C16 C15 109.9(5) . . ?
N3 C16 H20 125.1 . . ?
C15 C16 H20 125.1 . . ?
C19 N5 N6 107.1(5) . . ?
C19 N5 Zn1 128.2(4) . . ?
N6 N5 Zn1 123.4(3) . . ?
C17 N6 N5 107.7(5) . . ?
C17 N6 Ru2 126.1(4) . . ?
N5 N6 Ru2 126.1(3) . . ?
N6 C17 C18 109.4(6) . . ?
N6 C17 H21 125.3 . . ?
C18 C17 H21 125.3 . . ?
C19 C18 C17 105.2(6) . . ?
C19 C18 H22 127.4 . . ?
C17 C18 H22 127.4 . . ?
N5 C19 C18 110.6(6) . . ?
N5 C19 H23 124.7 . . ?
C18 C19 H23 124.7 . . ?
C22 N7 N8 106.3(4) . . ?
C22 N7 Zn1 130.1(4) . . ?
N8 N7 Zn1 123.5(3) . . ?
C20 N8 N7 107.6(4) . . ?
C20 N8 Ru2 127.4(4) . . ?
N7 N8 Ru2 124.8(3) . . ?
N8 C20 C21 111.2(5) . . ?
N8 C20 H24 124.4 . . ?
C21 C20 H24 124.4 . . ?
C20 C21 C22 103.0(5) . . ?
C20 C21 H25 128.5 . . ?
C22 C21 H25 128.5 . . ?
N7 C22 C21 111.8(5) . . ?
N7 C22 H26 124.1 . . ?
C21 C22 H26 124.1 . . ?
C24 O5 Ru2 123.4(4) . . ?
C26 O6 Ru2 123.4(4) . . ?
C24 C23 H27 109.5 . . ?
C24 C23 H28 109.5 . . ?
H27 C23 H28 109.5 . . ?
C24 C23 H29 109.5 . . ?
H27 C23 H29 109.5 . . ?
H28 C23 H29 109.5 . . ?
O5 C24 C25 126.2(5) . . ?
O5 C24 C23 114.3(6) . . ?
C25 C24 C23 119.4(6) . . ?
C24 C25 C26 127.8(5) . . ?
C24 C25 H30 116.1 . . ?
C26 C25 H30 116.1 . . ?
O6 C26 C25 125.6(5) . . ?
O6 C26 C27 115.4(6) . . ?
C25 C26 C27 118.9(6) . . ?
C26 C27 H31 109.5 . . ?
C26 C27 H32 109.5 . . ?
H31 C27 H32 109.5 . . ?
C26 C27 H33 109.5 . . ?
H31 C27 H33 109.5 . . ?
H32 C27 H33 109.5 . . ?
C29 O7 Ru2 124.6(4) . . ?
C31 O8 Ru2 126.2(4) . . ?
C29 C28 H34 109.5 . . ?
C29 C28 H35 109.5 . . ?
H34 C28 H35 109.5 . . ?
C29 C28 H36 109.5 . . ?
H34 C28 H36 109.5 . . ?
H35 C28 H36 109.5 . . ?
O7 C29 C30 125.6(5) . . ?
O7 C29 C28 115.6(5) . . ?
C30 C29 C28 118.8(5) . . ?
C29 C30 C31 127.0(5) . . ?
C29 C30 H37 116.5 . . ?
C31 C30 H37 116.5 . . ?
O8 C31 C30 125.4(5) . . ?
O8 C31 C32 114.9(5) . . ?
C30 C31 C32 119.6(5) . . ?
C31 C32 H38 109.5 . . ?
C31 C32 H39 109.5 . . ?
H38 C32 H39 109.5 . . ?
C31 C32 H40 109.5 . . ?
H38 C32 H40 109.5 . . ?
H39 C32 H40 109.5 . . ?
C34A C33A C38A 120 . . ?
C34A C33A H41 120 . . ?
C38A C33A H41 120 . . ?
C35A C34A C33A 120 . . ?
C35A C34A H42 120 . . ?
C33A C34A H42 120 . . ?
C34A C35A C36A 120 . . ?
C34A C35A H43 120 . . ?
C36A C35A H43 120 . . ?
C37A C36A C35A 120 . . ?
C37A C36A H44 120 . . ?
C35A C36A H44 120 . . ?
C36A C37A C38A 120 . . ?
C36A C37A H45 120 . . ?
C38A C37A H45 120 . . ?
C37A C38A C33A 120 . . ?
C37A C38A H46 120 . . ?
C33A C38A H46 120 . . ?
C34B C33B C38B 120 . . ?
C34B C33B H47 120 . . ?
C38B C33B H47 120 . . ?
C35B C34B C33B 120 . . ?
C35B C34B H48 120 . . ?
C33B C34B H48 120 . . ?
C34B C35B C36B 120 . . ?
C34B C35B H49 120 . . ?
C36B C35B H49 120 . . ?
C35B C36B C37B 120 . . ?
C35B C36B H50 120 . . ?
C37B C36B H50 120 . . ?
C38B C37B C36B 120 . . ?
C38B C37B H51 120 . . ?
C36B C37B H51 120 . . ?
C37B C38B C33B 120 . . ?
C37B C38B H52 120 . . ?
C33B C38B H52 120 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Ru1 O1 C2 -177.9(4) . . . . ?
N3 Ru1 O1 C2 -69(4) . . . . ?
O2 Ru1 O1 C2 2.2(4) . . . . ?
O3 Ru1 O1 C2 -84.9(4) . . . . ?
N1 Ru1 O1 C2 93.5(4) . . . . ?
O4 Ru1 O2 C4 18E1(10) . . . . ?
N3 Ru1 O2 C4 172.5(5) . . . . ?
O3 Ru1 O2 C4 84.5(5) . . . . ?
O1 Ru1 O2 C4 -4.9(5) . . . . ?
N1 Ru1 O2 C4 -93.4(5) . . . . ?
Ru1 O1 C2 C3 0.5(8) . . . . ?
Ru1 O1 C2 C1 -179.9(4) . . . . ?
O1 C2 C3 C4 -1.9(11) . . . . ?
C1 C2 C3 C4 178.5(6) . . . . ?
Ru1 O2 C4 C3 5.2(9) . . . . ?
Ru1 O2 C4 C5 -177.7(5) . . . . ?
C2 C3 C4 O2 -1.2(12) . . . . ?
C2 C3 C4 C5 -178.3(7) . . . . ?
O4 Ru1 O3 C7 -10.3(4) . . . . ?
N3 Ru1 O3 C7 80.6(4) . . . . ?
O2 Ru1 O3 C7 168.6(4) . . . . ?
O1 Ru1 O3 C7 -100.1(4) . . . . ?
N1 Ru1 O3 C7 -138(4) . . . . ?
N3 Ru1 O4 C9 -79.2(4) . . . . ?
O2 Ru1 O4 C9 -86(9) . . . . ?
O3 Ru1 O4 C9 8.8(4) . . . . ?
O1 Ru1 O4 C9 98.2(4) . . . . ?
N1 Ru1 O4 C9 -173.3(4) . . . . ?
Ru1 O3 C7 C8 7.1(8) . . . . ?
Ru1 O3 C7 C6 -174.4(3) . . . . ?
O3 C7 C8 C9 1.6(10) . . . . ?
C6 C7 C8 C9 -176.9(6) . . . . ?
Ru1 O4 C9 C8 -4.0(8) . . . . ?
Ru1 O4 C9 C10 176.4(3) . . . . ?
C7 C8 C9 O4 -3.4(10) . . . . ?
C7 C8 C9 C10 176.2(6) . . . . ?
O4 Ru1 N1 C13 -124.1(5) . . . . ?
N3 Ru1 N1 C13 145.0(5) . . . . ?
O2 Ru1 N1 C13 57.0(5) . . . . ?
O3 Ru1 N1 C13 3(4) . . . . ?
O1 Ru1 N1 C13 -34.1(5) . . . . ?
O4 Ru1 N1 N2 48.3(4) . . . . ?
N3 Ru1 N1 N2 -42.7(4) . . . . ?
O2 Ru1 N1 N2 -130.7(4) . . . . ?
O3 Ru1 N1 N2 176(3) . . . . ?
O1 Ru1 N1 N2 138.2(4) . . . . ?
C13 N1 N2 C11 0.1(6) . . . . ?
Ru1 N1 N2 C11 -173.3(4) . . . . ?
C13 N1 N2 Zn1 179.6(4) . . . . ?
Ru1 N1 N2 Zn1 6.1(6) . . . . ?
N4 Zn1 N2 C11 -147.6(5) . . . . ?
N5 Zn1 N2 C11 68.6(5) . . . . ?
N7 Zn1 N2 C11 -38.0(6) . . . . ?
N4 Zn1 N2 N1 33.1(4) . . . . ?
N5 Zn1 N2 N1 -110.7(4) . . . . ?
N7 Zn1 N2 N1 142.7(4) . . . . ?
N1 N2 C11 C12 -1.3(7) . . . . ?
Zn1 N2 C11 C12 179.3(4) . . . . ?
N2 C11 C12 C13 1.9(8) . . . . ?
N2 N1 C13 C12 1.0(7) . . . . ?
Ru1 N1 C13 C12 174.4(4) . . . . ?
C11 C12 C13 N1 -1.7(8) . . . . ?
O4 Ru1 N3 C16 138.4(5) . . . . ?
O2 Ru1 N3 C16 -41.7(5) . . . . ?
O3 Ru1 N3 C16 45.5(5) . . . . ?
O1 Ru1 N3 C16 29(4) . . . . ?
N1 Ru1 N3 C16 -132.9(5) . . . . ?
O4 Ru1 N3 N4 -43.8(4) . . . . ?
O2 Ru1 N3 N4 136.0(4) . . . . ?
O3 Ru1 N3 N4 -136.8(4) . . . . ?
O1 Ru1 N3 N4 -153(4) . . . . ?
N1 Ru1 N3 N4 44.8(4) . . . . ?
C16 N3 N4 C14 2.3(6) . . . . ?
Ru1 N3 N4 C14 -175.8(4) . . . . ?
C16 N3 N4 Zn1 168.2(4) . . . . ?
Ru1 N3 N4 Zn1 -9.9(6) . . . . ?
N5 Zn1 N4 C14 -108.2(5) . . . . ?
N7 Zn1 N4 C14 13.4(5) . . . . ?
N2 Zn1 N4 C14 131.5(5) . . . . ?
N5 Zn1 N4 N3 88.7(5) . . . . ?
N7 Zn1 N4 N3 -149.7(4) . . . . ?
N2 Zn1 N4 N3 -31.7(5) . . . . ?
N3 N4 C14 C15 -2.1(7) . . . . ?
Zn1 N4 C14 C15 -167.5(4) . . . . ?
N4 C14 C15 C16 1.1(8) . . . . ?
N4 N3 C16 C15 -1.6(7) . . . . ?
Ru1 N3 C16 C15 176.5(4) . . . . ?
C14 C15 C16 N3 0.3(7) . . . . ?
N4 Zn1 N5 C19 -105.7(5) . . . . ?
N7 Zn1 N5 C19 131.7(5) . . . . ?
N2 Zn1 N5 C19 14.1(5) . . . . ?
N4 Zn1 N5 N6 88.8(4) . . . . ?
N7 Zn1 N5 N6 -33.9(4) . . . . ?
N2 Zn1 N5 N6 -151.4(4) . . . . ?
C19 N5 N6 C17 1.4(6) . . . . ?
Zn1 N5 N6 C17 169.6(4) . . . . ?
C19 N5 N6 Ru2 -175.6(4) . . . . ?
Zn1 N5 N6 Ru2 -7.4(6) . . . . ?
O5 Ru2 N6 C17 138.7(4) . . . . ?
O8 Ru2 N6 C17 -42.1(4) . . . . ?
O6 Ru2 N6 C17 45.3(4) . . . . ?
O7 Ru2 N6 C17 31(4) . . . . ?
N8 Ru2 N6 C17 -132.8(4) . . . . ?
O5 Ru2 N6 N5 -44.9(4) . . . . ?
O8 Ru2 N6 N5 134.4(4) . . . . ?
O6 Ru2 N6 N5 -138.2(4) . . . . ?
O7 Ru2 N6 N5 -153(4) . . . . ?
N8 Ru2 N6 N5 43.7(4) . . . . ?
N5 N6 C17 C18 -1.3(6) . . . . ?
Ru2 N6 C17 C18 175.7(4) . . . . ?
N6 C17 C18 C19 0.7(7) . . . . ?
N6 N5 C19 C18 -1.0(7) . . . . ?
Zn1 N5 C19 C18 -168.4(4) . . . . ?
C17 C18 C19 N5 0.2(7) . . . . ?
N4 Zn1 N7 C22 72.1(6) . . . . ?
N5 Zn1 N7 C22 -143.4(6) . . . . ?
N2 Zn1 N7 C22 -35.6(6) . . . . ?
N4 Zn1 N7 N8 -110.1(4) . . . . ?
N5 Zn1 N7 N8 34.5(4) . . . . ?
N2 Zn1 N7 N8 142.2(4) . . . . ?
C22 N7 N8 C20 -0.2(6) . . . . ?
Zn1 N7 N8 C20 -178.5(4) . . . . ?
C22 N7 N8 Ru2 -176.3(4) . . . . ?
Zn1 N7 N8 Ru2 5.4(5) . . . . ?
O5 Ru2 N8 C20 -126.7(5) . . . . ?
N6 Ru2 N8 C20 142.4(5) . . . . ?
O8 Ru2 N8 C20 54.0(5) . . . . ?
O6 Ru2 N8 C20 1(3) . . . . ?
O7 Ru2 N8 C20 -36.9(5) . . . . ?
O5 Ru2 N8 N7 48.6(4) . . . . ?
N6 Ru2 N8 N7 -42.3(4) . . . . ?
O8 Ru2 N8 N7 -130.6(4) . . . . ?
O6 Ru2 N8 N7 176(3) . . . . ?
O7 Ru2 N8 N7 138.4(4) . . . . ?
N7 N8 C20 C21 0.2(7) . . . . ?
Ru2 N8 C20 C21 176.2(4) . . . . ?
N8 C20 C21 C22 -0.1(8) . . . . ?
N8 N7 C22 C21 0.2(8) . . . . ?
Zn1 N7 C22 C21 178.3(5) . . . . ?
C20 C21 C22 N7 -0.1(8) . . . . ?
N6 Ru2 O5 C24 -85.5(4) . . . . ?
O8 Ru2 O5 C24 -133(8) . . . . ?
O6 Ru2 O5 C24 2.5(4) . . . . ?
O7 Ru2 O5 C24 92.1(4) . . . . ?
N8 Ru2 O5 C24 -179.9(4) . . . . ?
O5 Ru2 O6 C26 -3.8(4) . . . . ?
N6 Ru2 O6 C26 87.1(4) . . . . ?
O8 Ru2 O6 C26 175.5(4) . . . . ?
O7 Ru2 O6 C26 -93.5(4) . . . . ?
N8 Ru2 O6 C26 -131(3) . . . . ?
Ru2 O5 C24 C25 -0.7(8) . . . . ?
Ru2 O5 C24 C23 -179.7(4) . . . . ?
O5 C24 C25 C26 -1.3(11) . . . . ?
C23 C24 C25 C26 177.7(6) . . . . ?
Ru2 O6 C26 C25 3.2(8) . . . . ?
Ru2 O6 C26 C27 -177.6(3) . . . . ?
C24 C25 C26 O6 -0.2(11) . . . . ?
C24 C25 C26 C27 -179.4(6) . . . . ?
O5 Ru2 O7 C29 -175.6(4) . . . . ?
N6 Ru2 O7 C29 -68(4) . . . . ?
O8 Ru2 O7 C29 5.2(4) . . . . ?
O6 Ru2 O7 C29 -82.2(4) . . . . ?
N8 Ru2 O7 C29 95.9(4) . . . . ?
O5 Ru2 O8 C31 -138(8) . . . . ?
N6 Ru2 O8 C31 173.8(4) . . . . ?
O6 Ru2 O8 C31 85.7(4) . . . . ?
O7 Ru2 O8 C31 -3.8(4) . . . . ?
N8 Ru2 O8 C31 -91.8(4) . . . . ?
Ru2 O7 C29 C30 -5.7(8) . . . . ?
Ru2 O7 C29 C28 177.8(4) . . . . ?
O7 C29 C30 C31 3.2(10) . . . . ?
C28 C29 C30 C31 179.6(6) . . . . ?
Ru2 O8 C31 C30 2.7(8) . . . . ?
Ru2 O8 C31 C32 -178.9(4) . . . . ?
C29 C30 C31 O8 -1.5(10) . . . . ?
C29 C30 C31 C32 -179.8(6) . . . . ?
C38A C33A C34A C35A 0 . . . . ?
C33A C34A C35A C36A 0 . . . . ?
C34A C35A C36A C37A 0 . . . . ?
C35A C36A C37A C38A 0 . . . . ?
C36A C37A C38A C33A 0 . . . . ?
C34A C33A C38A C37A 0 . . . . ?
C38B C33B C34B C35B 0 . . . . ?
C33B C34B C35B C36B 0 . . . . ?
C34B C35B C36B C37B 0 . . . . ?
C35B C36B C37B C38B 0 . . . . ?
C36B C37B C38B C33B 0 . . . . ?
C34B C33B C38B C37B 0 . . . . ?

# 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 1016237'
#######################################################################
#
#                 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_Ru(acac)2(pz)(pzH)




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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C16 H21 N4 O4 Ru'
_chemical_formula_moiety         'C16 H21 N4 O4 Ru'

_chemical_formula_weight         434.44

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.5206(4)
_cell_length_b                   26.7240(13)
_cell_length_c                   8.9397(5)
_cell_angle_alpha                90
_cell_angle_beta                 113.7960(10)
_cell_angle_gamma                90
_cell_volume                     1862.56(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5824
_cell_measurement_theta_min      2.6041
_cell_measurement_theta_max      24.6259
_exptl_crystal_description       plate
_exptl_crystal_colour            red

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

_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             884
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.95
_shelx_estimated_absorpt_T_min   0.799
_shelx_estimated_absorpt_T_max   0.95

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

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_number            21354
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.524
_diffrn_reflns_theta_max         27.596
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_number_total             4297
_reflns_number_gt                3425
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker Instrument Service v2012.10.0.0'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0291P)²+1.1919P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4297
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.031
_refine_ls_wR_factor_ref         0.0749
_refine_ls_wR_factor_gt          0.0656
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.064

#----------------------------------------------------------------------------#
#                   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'
Ru Ru -1.2594 0.8363 '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'
N N 0.0061 0.0033 '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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.83464(3) 0.12655(2) 0.60833(3) 0.03504(8) Uani 1 d . .
O1 O 1.0578(3) 0.09686(8) 0.6201(3) 0.0489(5) Uani 1 d . .
O2 O 0.7547(3) 0.06181(7) 0.6622(3) 0.0504(5) Uani 1 d . .
C1 C 1.2858(5) 0.03912(14) 0.6902(5) 0.0711(11) Uani 1 d . .
H1 H 1.2749 0.0212 0.5934 0.107 Uiso 1 calc . .
H2 H 1.3415 0.0182 0.7842 0.107 Uiso 1 calc . .
H3 H 1.3528 0.0688 0.7002 0.107 Uiso 1 calc . .
C2 C 1.1098(4) 0.05349(12) 0.6788(4) 0.0501(8) Uani 1 d . .
C3 C 1.0183(5) 0.01995(12) 0.7306(4) 0.0648(10) Uani 1 d . .
H4 H 1.0756 -0.0093 0.7787 0.078 Uiso 1 calc . .
C4 C 0.8532(5) 0.02445(12) 0.7198(4) 0.0560(8) Uani 1 d . .
C5 C 0.7709(6) -0.01762(14) 0.7757(6) 0.0933(14) Uani 1 d . .
H5 H 0.741 -0.0059 0.8623 0.14 Uiso 1 calc . .
H6 H 0.8502 -0.045 0.8145 0.14 Uiso 1 calc . .
H7 H 0.6694 -0.0287 0.6857 0.14 Uiso 1 calc . .
O3 O 0.9480(3) 0.13847(7) 0.8530(2) 0.0440(5) Uani 1 d . .
O4 O 0.9139(2) 0.19380(7) 0.5632(2) 0.0402(4) Uani 1 d . .
C6 C 1.1123(5) 0.17570(15) 1.1050(4) 0.0670(10) Uani 1 d . .
H8 H 1.0228 0.1819 1.1419 0.101 Uiso 1 calc . .
H9 H 1.1985 0.2012 1.1467 0.101 Uiso 1 calc . .
H10 H 1.1629 0.1436 1.1436 0.101 Uiso 1 calc . .
C7 C 1.0385(3) 0.17638(11) 0.9212(3) 0.0424(7) Uani 1 d . .
C8 C 1.0681(4) 0.21710(11) 0.8405(4) 0.0461(7) Uani 1 d . .
H11 H 1.1352 0.2426 0.906 0.055 Uiso 1 calc . .
C9 C 1.0090(3) 0.22408(10) 0.6727(4) 0.0390(6) Uani 1 d . .
C10 C 1.0561(4) 0.27107(11) 0.6088(4) 0.0575(8) Uani 1 d . .
H12 H 1.1021 0.2626 0.5302 0.086 Uiso 1 calc . .
H13 H 1.1405 0.2892 0.6977 0.086 Uiso 1 calc . .
H14 H 0.9558 0.2915 0.5577 0.086 Uiso 1 calc . .
N1 N 0.6133(3) 0.15686(9) 0.6091(3) 0.0413(5) Uani 1 d . .
N2 N 0.4574(3) 0.14925(11) 0.4913(3) 0.0560(7) Uani 1 d . .
H15 H 0.4377 0.1341 0.4006 0.067 Uiso 1 calc . .
C11 C 0.3373(4) 0.16813(17) 0.5332(4) 0.0729(11) Uani 1 d . .
H16 H 0.2197 0.167 0.471 0.087 Uiso 1 calc . .
C12 C 0.4155(5) 0.18919(19) 0.6816(5) 0.0879(15) Uani 1 d . .
H17 H 0.3642 0.2058 0.7416 0.105 Uiso 1 calc . .
C13 C 0.5873(4) 0.18087(16) 0.7253(4) 0.0713(11) Uani 1 d . .
H18 H 0.6736 0.1909 0.8237 0.086 Uiso 1 calc . .
N3 N 0.7267(3) 0.11261(8) 0.3645(3) 0.0413(5) Uani 1 d . .
N4 N 0.5553(3) 0.10636(10) 0.2748(3) 0.0528(7) Uani 1 d . .
C14 C 0.5351(5) 0.09778(12) 0.1215(4) 0.0603(9) Uani 1 d . .
H19 H 0.4298 0.0922 0.0351 0.072 Uiso 1 calc . .
C15 C 0.6902(5) 0.09828(12) 0.1071(4) 0.0608(9) Uani 1 d . .
H20 H 0.7108 0.0933 0.0136 0.073 Uiso 1 calc . .
C16 C 0.8072(5) 0.10780(12) 0.2634(4) 0.0532(8) Uani 1 d . .
H21 H 0.9251 0.1105 0.2946 0.064 Uiso 1 calc . .



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

_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 O2 1.9885(19) . ?
Ru1 O4 2.0174(18) . ?
Ru1 O1 2.0231(19) . ?
Ru1 O3 2.0286(19) . ?
Ru1 N3 2.030(2) . ?
Ru1 N1 2.055(2) . ?
O1 C2 1.276(4) . ?
O2 C4 1.272(4) . ?
C1 C2 1.511(4) . ?
C1 H1 0.96 . ?
C1 H2 0.96 . ?
C1 H3 0.96 . ?
C2 C3 1.384(5) . ?
C3 C4 1.376(5) . ?
C3 H4 0.93 . ?
C4 C5 1.512(4) . ?
C5 H5 0.96 . ?
C5 H6 0.96 . ?
C5 H7 0.96 . ?
O3 C7 1.270(3) . ?
O4 C9 1.277(3) . ?
C6 C7 1.504(4) . ?
C6 H8 0.96 . ?
C6 H9 0.96 . ?
C6 H10 0.96 . ?
C7 C8 1.384(4) . ?
C8 C9 1.389(4) . ?
C8 H11 0.93 . ?
C9 C10 1.500(4) . ?
C10 H12 0.96 . ?
C10 H13 0.96 . ?
C10 H14 0.96 . ?
N1 C13 1.314(4) . ?
N1 N2 1.336(3) . ?
N2 C11 1.323(4) . ?
N2 H15 0.86 . ?
C11 C12 1.344(5) . ?
C11 H16 0.93 . ?
C12 C13 1.373(5) . ?
C12 H17 0.93 . ?
C13 H18 0.93 . ?
N3 C16 1.343(4) . ?
N3 N4 1.364(3) . ?
N4 C14 1.330(4) . ?
C14 C15 1.378(5) . ?
C14 H19 0.93 . ?
C15 C16 1.373(5) . ?
C15 H20 0.93 . ?
C16 H21 0.93 . ?

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
O2 Ru1 O4 177.12(8) . . ?
O2 Ru1 O1 93.04(8) . . ?
O4 Ru1 O1 88.63(8) . . ?
O2 Ru1 O3 86.33(8) . . ?
O4 Ru1 O3 91.36(8) . . ?
O1 Ru1 O3 88.69(8) . . ?
O2 Ru1 N3 92.84(9) . . ?
O4 Ru1 N3 89.51(8) . . ?
O1 Ru1 N3 89.58(9) . . ?
O3 Ru1 N3 178.05(9) . . ?
O2 Ru1 N1 86.42(9) . . ?
O4 Ru1 N1 91.79(8) . . ?
O1 Ru1 N1 177.11(9) . . ?
O3 Ru1 N1 88.44(9) . . ?
N3 Ru1 N1 93.28(9) . . ?
C2 O1 Ru1 122.7(2) . . ?
C4 O2 Ru1 123.1(2) . . ?
C2 C1 H1 109.5 . . ?
C2 C1 H2 109.5 . . ?
H1 C1 H2 109.5 . . ?
C2 C1 H3 109.5 . . ?
H1 C1 H3 109.5 . . ?
H2 C1 H3 109.5 . . ?
O1 C2 C3 125.2(3) . . ?
O1 C2 C1 115.4(3) . . ?
C3 C2 C1 119.4(3) . . ?
C4 C3 C2 128.1(3) . . ?
C4 C3 H4 115.9 . . ?
C2 C3 H4 115.9 . . ?
O2 C4 C3 125.9(3) . . ?
O2 C4 C5 113.5(3) . . ?
C3 C4 C5 120.6(3) . . ?
C4 C5 H5 109.5 . . ?
C4 C5 H6 109.5 . . ?
H5 C5 H6 109.5 . . ?
C4 C5 H7 109.5 . . ?
H5 C5 H7 109.5 . . ?
H6 C5 H7 109.5 . . ?
C7 O3 Ru1 125.14(18) . . ?
C9 O4 Ru1 124.84(17) . . ?
C7 C6 H8 109.5 . . ?
C7 C6 H9 109.5 . . ?
H8 C6 H9 109.5 . . ?
C7 C6 H10 109.5 . . ?
H8 C6 H10 109.5 . . ?
H9 C6 H10 109.5 . . ?
O3 C7 C8 125.5(3) . . ?
O3 C7 C6 114.8(3) . . ?
C8 C7 C6 119.7(3) . . ?
C7 C8 C9 127.3(3) . . ?
C7 C8 H11 116.4 . . ?
C9 C8 H11 116.4 . . ?
O4 C9 C8 125.8(3) . . ?
O4 C9 C10 115.0(3) . . ?
C8 C9 C10 119.2(3) . . ?
C9 C10 H12 109.5 . . ?
C9 C10 H13 109.5 . . ?
H12 C10 H13 109.5 . . ?
C9 C10 H14 109.5 . . ?
H12 C10 H14 109.5 . . ?
H13 C10 H14 109.5 . . ?
C13 N1 N2 105.4(2) . . ?
C13 N1 Ru1 130.0(2) . . ?
N2 N1 Ru1 124.01(19) . . ?
C11 N2 N1 110.8(3) . . ?
C11 N2 H15 124.6 . . ?
N1 N2 H15 124.6 . . ?
N2 C11 C12 107.9(3) . . ?
N2 C11 H16 126 . . ?
C12 C11 H16 126 . . ?
C11 C12 C13 105.1(3) . . ?
C11 C12 H17 127.5 . . ?
C13 C12 H17 127.5 . . ?
N1 C13 C12 110.8(3) . . ?
N1 C13 H18 124.6 . . ?
C12 C13 H18 124.6 . . ?
C16 N3 N4 108.0(3) . . ?
C16 N3 Ru1 127.4(2) . . ?
N4 N3 Ru1 124.58(19) . . ?
C14 N4 N3 106.8(3) . . ?
N4 C14 C15 111.3(3) . . ?
N4 C14 H19 124.3 . . ?
C15 C14 H19 124.3 . . ?
C16 C15 C14 103.7(3) . . ?
C16 C15 H20 128.1 . . ?
C14 C15 H20 128.1 . . ?
N3 C16 C15 110.1(3) . . ?
N3 C16 H21 125 . . ?
C15 C16 H21 125 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 O1 C2 C3 4.8(4) . . . . ?
Ru1 O1 C2 C1 -175.3(2) . . . . ?
O1 C2 C3 C4 4.9(6) . . . . ?
C1 C2 C3 C4 -175.0(4) . . . . ?
Ru1 O2 C4 C3 -10.3(5) . . . . ?
Ru1 O2 C4 C5 171.0(2) . . . . ?
C2 C3 C4 O2 -1.8(6) . . . . ?
C2 C3 C4 C5 176.8(4) . . . . ?
Ru1 O3 C7 C8 3.4(4) . . . . ?
Ru1 O3 C7 C6 -178.4(2) . . . . ?
O3 C7 C8 C9 -1.3(5) . . . . ?
C6 C7 C8 C9 -179.4(3) . . . . ?
Ru1 O4 C9 C8 -2.8(4) . . . . ?
Ru1 O4 C9 C10 177.90(19) . . . . ?
C7 C8 C9 O4 0.9(5) . . . . ?
C7 C8 C9 C10 -179.8(3) . . . . ?
C13 N1 N2 C11 0.1(4) . . . . ?
Ru1 N1 N2 C11 172.3(3) . . . . ?
N1 N2 C11 C12 0.6(5) . . . . ?
N2 C11 C12 C13 -1.0(5) . . . . ?
N2 N1 C13 C12 -0.7(5) . . . . ?
Ru1 N1 C13 C12 -172.3(3) . . . . ?
C11 C12 C13 N1 1.1(6) . . . . ?
C16 N3 N4 C14 0.1(3) . . . . ?
Ru1 N3 N4 C14 -179.7(2) . . . . ?
N3 N4 C14 C15 -0.1(4) . . . . ?
N4 C14 C15 C16 0.0(4) . . . . ?
N4 N3 C16 C15 -0.1(3) . . . . ?
Ru1 N3 C16 C15 179.7(2) . . . . ?
C14 C15 C16 N3 0.1(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H15 N3 0.86 2.67 3.100(4) 112.1 .
N2 H15 N4 0.86 1.93 2.657(4) 141.3 .

# 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 1016239'
