# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_njy1
_database_code_depnum_ccdc_archive 'CCDC 1837639'
_audit_update_record             
;
2018-04-17 deposited with the CCDC.
2018-09-11 downloaded from the CCDC.
;
_audit_creation_date             2017-06-10
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C36 H24 N6 Ru), O12 V4, 26(O)'
_chemical_formula_sum            'C72 H100 N12 O38 Ru2 V4'
_chemical_formula_weight         2147.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1515(10)
_cell_length_b                   13.1137(11)
_cell_length_c                   16.5899(14)
_cell_angle_alpha                98.3390(10)
_cell_angle_beta                 105.4250(10)
_cell_angle_gamma                104.4740(10)
_cell_volume                     2403.3(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8322
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.791
_shelx_estimated_absorpt_T_min   0.724
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0579 before and 0.0325 after correction.
The Ratio of minimum to maximum transmission is 0.8403.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.32
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0152
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12269
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         1.824
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7402
_reflns_number_total             8497
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL-2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         1.616
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         8497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0752
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1208P)²+10.7403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2037
_refine_ls_wR_factor_ref         0.2151
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C25(H25),
  C26(H26), C27(H27), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.73174(4) 0.75792(3) 0.24824(3) 0.03075(17) Uani 1 1 d . . . . .
V1 V 1.04348(9) 0.83463(7) 0.03730(6) 0.0354(3) Uani 1 1 d . . . . .
V2 V 0.78912(8) 0.90216(7) -0.05943(7) 0.0376(3) Uani 1 1 d . . . . .
O1 O 1.1566(5) 0.9574(5) 0.0576(4) 0.0680(14) Uiso 1 1 d . . . . .
O2 O 1.0482(5) 0.7447(5) -0.0408(4) 0.0689(14) Uiso 1 1 d . . . . .
O3 O 0.6761(4) 0.8820(4) -0.0236(3) 0.0538(11) Uiso 1 1 d . . . . .
O4 O 1.0589(4) 0.7844(4) 0.1234(3) 0.0555(12) Uiso 1 1 d . . . . .
O5 O 0.7435(5) 0.8300(5) -0.1589(4) 0.0662(14) Uiso 1 1 d . . . . .
O6 O 0.9019(4) 0.8576(4) 0.0072(3) 0.0501(11) Uiso 1 1 d . . . . .
N1 N 0.7700(5) 0.8437(4) 0.3720(3) 0.0439(12) Uiso 1 1 d . . . . .
N2 N 0.8866(4) 0.7228(4) 0.3083(3) 0.0370(10) Uiso 1 1 d . . . . .
N3 N 0.8185(4) 0.8956(4) 0.2169(3) 0.0317(9) Uiso 1 1 d . . . . .
N4 N 0.5880(4) 0.8102(4) 0.1947(3) 0.0347(10) Uiso 1 1 d . . . . .
N5 N 0.6307(4) 0.6159(4) 0.2669(3) 0.0400(11) Uiso 1 1 d . . . . .
N6 N 0.7035(4) 0.6538(4) 0.1340(3) 0.0334(10) Uiso 1 1 d . . . . .
C1 C 0.4724(6) 0.7646(5) 0.1828(4) 0.0464(14) Uiso 1 1 d . . . . .
H1 H 0.4496 0.7008 0.2006 0.056 Uiso 1 1 calc R . . . .
C2 C 0.3844(7) 0.8088(6) 0.1449(5) 0.0629(19) Uiso 1 1 d . . . . .
H2 H 0.3044 0.7738 0.1369 0.076 Uiso 1 1 calc R . . . .
C3 C 0.4153(8) 0.9043(7) 0.1189(5) 0.0647(19) Uiso 1 1 d . . . . .
H3 H 0.3567 0.9342 0.0937 0.078 Uiso 1 1 calc R . . . .
C4 C 0.5364(7) 0.9555(6) 0.1312(5) 0.0548(16) Uiso 1 1 d . . . . .
C5 C 0.5797(8) 1.0551(7) 0.1070(6) 0.071(2) Uiso 1 1 d . . . . .
H5 H 0.5257 1.0896 0.0821 0.085 Uiso 1 1 calc R . . . .
C6 C 0.6969(7) 1.0992(7) 0.1199(5) 0.0652(19) Uiso 1 1 d . . . . .
H6 H 0.7225 1.1632 0.1030 0.078 Uiso 1 1 calc R . . . .
C7 C 0.7831(6) 1.0499(5) 0.1588(4) 0.0460(14) Uiso 1 1 d . . . . .
C8 C 0.9055(6) 1.0895(6) 0.1706(4) 0.0491(15) Uiso 1 1 d . . . . .
H8 H 0.9362 1.1539 0.1557 0.059 Uiso 1 1 calc R . . . .
C9 C 0.9808(6) 1.0320(5) 0.2046(4) 0.0476(14) Uiso 1 1 d . . . . .
H9 H 1.0626 1.0577 0.2131 0.057 Uiso 1 1 calc R . . . .
C10 C 0.9335(5) 0.9355(5) 0.2259(4) 0.0378(12) Uiso 1 1 d . . . . .
H10 H 0.9851 0.8972 0.2475 0.045 Uiso 1 1 calc R . . . .
C11 C 0.6193(5) 0.9049(5) 0.1691(4) 0.0392(12) Uiso 1 1 d . . . . .
C12 C 0.7430(5) 0.9524(5) 0.1819(4) 0.0364(12) Uiso 1 1 d . . . . .
C13 C 0.9454(6) 0.6647(6) 0.2749(5) 0.0513(15) Uiso 1 1 d . . . . .
H13 H 0.9154 0.6325 0.2166 0.062 Uiso 1 1 calc R . . . .
C14 C 1.0466(7) 0.6506(7) 0.3221(5) 0.065(2) Uiso 1 1 d . . . . .
H14 H 1.0862 0.6118 0.2949 0.078 Uiso 1 1 calc R . . . .
C15 C 1.0931(9) 0.6911(8) 0.4082(6) 0.079(2) Uiso 1 1 d . . . . .
H15 H 1.1608 0.6772 0.4404 0.094 Uiso 1 1 calc R . . . .
C16 C 1.0359(7) 0.7545(6) 0.4471(5) 0.0602(18) Uiso 1 1 d . . . . .
C17 C 1.0737(9) 0.8027(8) 0.5357(6) 0.081(2) Uiso 1 1 d . . . . .
H17 H 1.1413 0.7930 0.5720 0.097 Uiso 1 1 calc R . . . .
C18 C 1.0140(9) 0.8622(8) 0.5683(7) 0.084(3) Uiso 1 1 d . . . . .
H18 H 1.0415 0.8921 0.6270 0.101 Uiso 1 1 calc R . . . .
C19 C 0.9103(7) 0.8817(7) 0.5170(5) 0.0617(18) Uiso 1 1 d . . . . .
C20 C 0.8452(9) 0.9429(8) 0.5468(7) 0.079(2) Uiso 1 1 d . . . . .
H20 H 0.8682 0.9746 0.6050 0.095 Uiso 1 1 calc R . . . .
C21 C 0.7486(9) 0.9565(8) 0.4918(6) 0.079(2) Uiso 1 1 d . . . . .
H21 H 0.7064 0.9995 0.5114 0.094 Uiso 1 1 calc R . . . .
C22 C 0.7118(7) 0.9036(6) 0.4026(5) 0.0593(18) Uiso 1 1 d . . . . .
H22 H 0.6444 0.9121 0.3651 0.071 Uiso 1 1 calc R . . . .
C23 C 0.9321(6) 0.7689(5) 0.3947(4) 0.0456(14) Uiso 1 1 d . . . . .
C24 C 0.8702(6) 0.8326(5) 0.4292(4) 0.0458(14) Uiso 1 1 d . . . . .
C25 C 0.5923(7) 0.6001(6) 0.3332(5) 0.0557(17) Uiso 1 1 d . . . . .
H25 H 0.6114 0.6586 0.3789 0.067 Uiso 1 1 calc R . . . .
C26 C 0.5244(8) 0.4995(7) 0.3370(6) 0.068(2) Uiso 1 1 d . . . . .
H26 H 0.4969 0.4919 0.3836 0.081 Uiso 1 1 calc R . . . .
C27 C 0.4985(7) 0.4122(7) 0.2721(5) 0.0652(19) Uiso 1 1 d . . . . .
H27 H 0.4547 0.3443 0.2748 0.078 Uiso 1 1 calc R . . . .
C28 C 0.5381(6) 0.4250(5) 0.2010(4) 0.0480(15) Uiso 1 1 d . . . . .
C29 C 0.5170(7) 0.3390(6) 0.1294(5) 0.0573(17) Uiso 1 1 d . . . . .
H29 H 0.4741 0.2692 0.1286 0.069 Uiso 1 1 calc R . . . .
C30 C 0.5572(7) 0.3569(6) 0.0640(5) 0.0589(18) Uiso 1 1 d . . . . .
H30 H 0.5424 0.2991 0.0188 0.071 Uiso 1 1 calc R . . . .
C31 C 0.6231(6) 0.4637(5) 0.0616(4) 0.0439(14) Uiso 1 1 d . . . . .
C32 C 0.6673(6) 0.4888(6) -0.0054(5) 0.0542(16) Uiso 1 1 d . . . . .
H32 H 0.6564 0.4347 -0.0523 0.065 Uiso 1 1 calc R . . . .
C33 C 0.7265(6) 0.5938(6) -0.0007(5) 0.0512(15) Uiso 1 1 d . . . . .
H33 H 0.7563 0.6112 -0.0448 0.061 Uiso 1 1 calc R . . . .
C34 C 0.7425(5) 0.6746(5) 0.0688(4) 0.0407(13) Uiso 1 1 d . . . . .
H34 H 0.7819 0.7456 0.0699 0.049 Uiso 1 1 calc R . . . .
C35 C 0.6030(5) 0.5286(5) 0.2011(4) 0.0392(12) Uiso 1 1 d . . . . .
C36 C 0.6435(5) 0.5488(4) 0.1301(4) 0.0347(11) Uiso 1 1 d . . . . .
O1W O 0.3528(13) 0.7364(12) 0.3454(9) 0.189(5) Uiso 1 1 d . . . . .
O2W O 0.6241(12) 0.7021(10) 0.5524(8) 0.171(4) Uiso 1 1 d . . . . .
O3W O 0.1180(8) 0.5974(7) 0.8651(6) 0.117(3) Uiso 1 1 d . . . . .
O4W O 0.6681(9) 0.8849(8) 0.6911(6) 0.126(3) Uiso 1 1 d . . . . .
O5W O 0.2099(7) 0.8972(6) 0.2892(5) 0.095(2) Uiso 1 1 d . . . . .
O6W O 0.0408(7) 0.5642(6) 0.0879(5) 0.097(2) Uiso 1 1 d . . . . .
O7W O 0.2595(6) 0.5619(6) 0.1997(5) 0.0892(19) Uiso 1 1 d . . . . .
O8W O 0.8355(6) 0.6633(5) 0.8149(4) 0.0798(16) Uiso 1 1 d . . . . .
O9W O 0.9210(14) 0.6414(13) 0.6769(10) 0.204(6) Uiso 1 1 d . . . . .
O10W O 0.1600(15) 0.6448(13) 0.7175(10) 0.219(6) Uiso 1 1 d . . . . .
O11W O 0.7444(16) 0.5554(14) 0.5409(11) 0.228(7) Uiso 1 1 d . . . . .
O12W O 0.3915(18) 0.6529(16) 0.4892(12) 0.251(8) Uiso 1 1 d . . . . .
O13W O 0.1209(16) 0.5140(14) 0.5579(11) 0.233(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.063(5) . ?
Ru1 N2 2.077(5) . ?
Ru1 N3 2.062(4) . ?
Ru1 N4 2.064(5) . ?
Ru1 N5 2.072(5) . ?
Ru1 N6 2.059(5) . ?
V1 O1 1.756(6) . ?
V1 O2 1.644(6) . ?
V1 O4 1.643(5) . ?
V1 O6 1.774(5) . ?
V2 O1 1.787(6) 2_775 ?
V2 O3 1.614(5) . ?
V2 O5 1.651(6) . ?
V2 O6 1.795(5) . ?
O1 V2 1.787(6) 2_775 ?
N1 C22 1.315(9) . ?
N1 C24 1.385(8) . ?
N2 C13 1.327(8) . ?
N2 C23 1.373(8) . ?
N3 C10 1.323(7) . ?
N3 C12 1.384(7) . ?
N4 C1 1.330(8) . ?
N4 C11 1.367(7) . ?
N5 C25 1.329(9) . ?
N5 C35 1.365(8) . ?
N6 C34 1.328(8) . ?
N6 C36 1.371(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.391(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.402(11) . ?
C4 C5 1.438(11) . ?
C4 C11 1.403(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.341(12) . ?
C6 H6 0.9300 . ?
C6 C7 1.425(10) . ?
C7 C8 1.396(9) . ?
C7 C12 1.397(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.420(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.343(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.358(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.400(12) . ?
C16 C17 1.413(12) . ?
C16 C23 1.402(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.341(14) . ?
C18 H18 0.9300 . ?
C18 C19 1.425(13) . ?
C19 C20 1.387(12) . ?
C19 C24 1.402(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.351(13) . ?
C21 H21 0.9300 . ?
C21 C22 1.438(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.413(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.390(11) . ?
C26 H26 0.9300 . ?
C26 C27 1.361(11) . ?
C27 H27 0.9300 . ?
C27 C28 1.403(10) . ?
C28 C29 1.432(10) . ?
C28 C35 1.389(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.330(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.442(10) . ?
C31 C32 1.403(9) . ?
C31 C36 1.394(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.365(10) . ?
C33 H33 0.9300 . ?
C33 C34 1.383(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.427(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N2 79.9(2) . . ?
N1 Ru1 N4 96.05(19) . . ?
N1 Ru1 N5 94.5(2) . . ?
N3 Ru1 N1 90.20(19) . . ?
N3 Ru1 N2 95.48(18) . . ?
N3 Ru1 N4 79.73(18) . . ?
N3 Ru1 N5 173.81(18) . . ?
N4 Ru1 N2 173.77(18) . . ?
N4 Ru1 N5 95.73(19) . . ?
N5 Ru1 N2 89.33(19) . . ?
N6 Ru1 N1 170.65(19) . . ?
N6 Ru1 N2 92.60(18) . . ?
N6 Ru1 N3 96.09(18) . . ?
N6 Ru1 N4 91.88(18) . . ?
N6 Ru1 N5 79.76(18) . . ?
O1 V1 O6 109.2(2) . . ?
O2 V1 O1 111.2(3) . . ?
O2 V1 O6 108.7(3) . . ?
O4 V1 O1 110.5(3) . . ?
O4 V1 O2 108.0(3) . . ?
O4 V1 O6 109.3(2) . . ?
O1 V2 O6 111.4(2) 2_775 . ?
O3 V2 O1 109.2(3) . 2_775 ?
O3 V2 O5 108.1(3) . . ?
O3 V2 O6 108.1(2) . . ?
O5 V2 O1 110.0(3) . 2_775 ?
O5 V2 O6 109.9(2) . . ?
V1 O1 V2 153.8(4) . 2_775 ?
V1 O6 V2 153.2(3) . . ?
C22 N1 Ru1 129.1(5) . . ?
C22 N1 C24 117.5(6) . . ?
C24 N1 Ru1 113.4(4) . . ?
C13 N2 Ru1 129.3(4) . . ?
C13 N2 C23 117.6(5) . . ?
C23 N2 Ru1 113.0(4) . . ?
C10 N3 Ru1 129.2(4) . . ?
C10 N3 C12 117.3(5) . . ?
C12 N3 Ru1 113.6(4) . . ?
C1 N4 Ru1 128.7(4) . . ?
C1 N4 C11 117.5(5) . . ?
C11 N4 Ru1 113.8(4) . . ?
C25 N5 Ru1 128.7(5) . . ?
C25 N5 C35 117.7(6) . . ?
C35 N5 Ru1 113.6(4) . . ?
C34 N6 Ru1 128.5(4) . . ?
C34 N6 C36 117.9(5) . . ?
C36 N6 Ru1 113.4(3) . . ?
N4 C1 H1 118.7 . . ?
N4 C1 C2 122.5(6) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.3(8) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.9(8) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 124.1(7) . . ?
C3 C4 C11 117.2(7) . . ?
C11 C4 C5 118.7(7) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(8) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.4(8) . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 124.0(7) . . ?
C8 C7 C12 117.3(6) . . ?
C12 C7 C6 118.5(6) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(6) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(6) . . ?
C10 C9 H9 120.2 . . ?
N3 C10 C9 123.1(6) . . ?
N3 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
N4 C11 C4 123.6(6) . . ?
N4 C11 C12 116.9(5) . . ?
C4 C11 C12 119.5(6) . . ?
N3 C12 C7 123.2(5) . . ?
N3 C12 C11 116.0(5) . . ?
C7 C12 C11 120.7(5) . . ?
N2 C13 H13 118.7 . . ?
N2 C13 C14 122.6(7) . . ?
C14 C13 H13 118.7 . . ?
C13 C14 H14 118.9 . . ?
C13 C14 C15 122.1(8) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 H15 121.1 . . ?
C14 C15 C16 117.9(9) . . ?
C16 C15 H15 121.1 . . ?
C15 C16 C17 124.6(8) . . ?
C15 C16 C23 117.7(7) . . ?
C23 C16 C17 117.7(7) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(10) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 118.5 . . ?
C17 C18 C19 122.9(10) . . ?
C19 C18 H18 118.5 . . ?
C20 C19 C18 125.6(8) . . ?
C20 C19 C24 117.8(8) . . ?
C24 C19 C18 116.5(8) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(9) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.5 . . ?
C20 C21 C22 119.0(9) . . ?
C22 C21 H21 120.5 . . ?
N1 C22 C21 122.5(8) . . ?
N1 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
N2 C23 C16 121.9(6) . . ?
N2 C23 C24 117.2(6) . . ?
C16 C23 C24 120.9(6) . . ?
N1 C24 C19 122.8(6) . . ?
N1 C24 C23 116.5(6) . . ?
C19 C24 C23 120.7(6) . . ?
N5 C25 H25 118.7 . . ?
N5 C25 C26 122.5(7) . . ?
C26 C25 H25 118.7 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.7(8) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.7(8) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C29 124.6(7) . . ?
C35 C28 C27 117.1(6) . . ?
C35 C28 C29 118.3(6) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.5(7) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 119.2 . . ?
C29 C30 C31 121.6(7) . . ?
C31 C30 H30 119.2 . . ?
C32 C31 C30 124.7(6) . . ?
C36 C31 C30 117.9(6) . . ?
C36 C31 C32 117.3(6) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 C31 119.0(7) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.7(7) . . ?
C34 C33 H33 119.7 . . ?
N6 C34 C33 122.1(6) . . ?
N6 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
N5 C35 C28 123.3(5) . . ?
N5 C35 C36 116.2(5) . . ?
C28 C35 C36 120.5(5) . . ?
N6 C36 C31 123.0(5) . . ?
N6 C36 C35 116.8(5) . . ?
C31 C36 C35 120.2(5) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_njy1_a
_database_code_depnum_ccdc_archive 'CCDC 1837846'
_audit_update_record             
;
2018-04-17 deposited with the CCDC.
2018-09-11 downloaded from the CCDC.
;
_audit_creation_date             2017-07-04
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C36 H24 N6 Ru), Cl0.6 O17 V6, 3(O), 0.4(Cl)'
_chemical_formula_sum            'C72 H48 Cl N12 O20 Ru2 V6'
_chemical_formula_weight         1944.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.2890(17)
_cell_length_b                   16.4760(17)
_cell_length_c                   18.003(2)
_cell_angle_alpha                104.610(2)
_cell_angle_beta                 116.152(2)
_cell_angle_gamma                91.609(2)
_cell_volume                     4142.6(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8385
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.67
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.826
_shelx_estimated_absorpt_T_min   0.733
_exptl_absorpt_coefficient_mu    1.106
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0431 before and 0.0336 after correction.
The Ratio of minimum to maximum transmission is 0.9246.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1934
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21429
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         1.551
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11623
_reflns_number_total             14590
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.701
_refine_diff_density_min         -1.480
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         14590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0926
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1676P)²+25.6889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2562
_refine_ls_wR_factor_ref         0.2771
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: Cl1(0.6) Cl2(0.2) Cl3(0.2)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C25(H25),
  C26(H26), C27(H27), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34),
 C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46),
  C49(H49), C50(H50), C51(H51), C53(H53), C54(H54), C56(H56), C57(H57),
 C58(H58), C61(H61), C62(H62), C63(H63), C65(H65), C66(H66), C68(H68), C69(H69),
  C70(H70)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.96914(4) 0.54698(4) 0.75849(4) 0.03133(19) Uani 1 1 d . . . . .
Ru2 Ru 1.51458(4) 0.91610(4) 1.22030(4) 0.03502(19) Uani 1 1 d . . . . .
V2 V 0.58792(9) 0.64025(8) 0.56576(9) 0.0371(3) Uani 1 1 d . . . . .
V1 V 0.60531(9) 0.45191(8) 0.44360(10) 0.0402(3) Uani 1 1 d . . . . .
V5 V 0.89114(11) 1.02075(10) 0.56022(12) 0.0534(4) Uani 1 1 d . . . . .
V6 V 0.93057(10) 0.85960(10) 0.42431(12) 0.0525(4) Uani 1 1 d . . . . .
V4 V 0.90693(11) 0.91011(12) 0.70733(12) 0.0584(4) Uani 1 1 d . . . . .
V3 V 0.73261(12) 0.80942(10) 0.72358(12) 0.0556(4) Uani 1 1 d . . . . .
O1 O 0.5858(6) 0.4792(5) 0.3583(5) 0.080(2) Uiso 1 1 d . . . . .
O2 O 0.6988(5) 0.4108(5) 0.4718(5) 0.0672(18) Uiso 1 1 d . . . . .
O3 O 0.6191(4) 0.5431(4) 0.5324(4) 0.0471(13) Uiso 1 1 d . . . . .
O4 O 0.5669(5) 0.6893(5) 0.4951(5) 0.0676(18) Uiso 1 1 d . . . . .
O5 O 0.4909(5) 0.6261(5) 0.5806(5) 0.0677(18) Uiso 1 1 d . . . . .
O6 O 0.6821(4) 0.6998(4) 0.6611(4) 0.0539(15) Uiso 1 1 d . . . . .
O7 O 0.6470(8) 0.8575(8) 0.7092(8) 0.125(4) Uiso 1 1 d . . . . .
O8 O 0.7923(8) 0.8167(7) 0.8236(7) 0.111(3) Uiso 1 1 d . . . . .
O9 O 0.8011(6) 0.8536(6) 0.6864(6) 0.087(2) Uiso 1 1 d . . . . .
O10 O 0.9586(8) 0.9712(8) 0.8060(8) 0.127(4) Uiso 1 1 d . . . . .
O11 O 0.9711(6) 0.8437(6) 0.6895(6) 0.093(3) Uiso 1 1 d . . . . .
O12 O 0.8848(6) 0.9800(6) 0.6382(6) 0.082(2) Uiso 1 1 d . . . . .
O13 O 0.8032(6) 1.0670(5) 0.5247(5) 0.075(2) Uiso 1 1 d . . . . .
O14 O 0.9935(6) 1.0928(6) 0.6101(6) 0.083(2) Uiso 1 1 d . . . . .
O15 O 0.8812(6) 0.9428(5) 0.4703(5) 0.079(2) Uiso 1 1 d . . . . .
O16 O 0.9874(8) 0.8101(8) 0.4873(8) 0.125(4) Uiso 1 1 d . . . . .
O17 O 0.8448(7) 0.7934(7) 0.3406(7) 0.101(3) Uiso 1 1 d . . . . .
N1 N 1.0347(5) 0.5166(4) 0.8740(4) 0.0403(15) Uiso 1 1 d . . . . .
N2 N 1.0384(5) 0.6665(4) 0.8429(4) 0.0433(15) Uiso 1 1 d . . . . .
N3 N 0.8504(4) 0.5578(4) 0.7723(4) 0.0349(13) Uiso 1 1 d . . . . .
N4 N 0.8962(4) 0.4257(4) 0.6879(4) 0.0346(13) Uiso 1 1 d . . . . .
N5 N 1.0758(4) 0.5318(4) 0.7256(4) 0.0393(14) Uiso 1 1 d . . . . .
N6 N 0.9187(4) 0.5896(4) 0.6508(4) 0.0314(12) Uiso 1 1 d . . . . .
N7 N 1.4094(5) 0.9286(4) 1.2550(4) 0.0406(15) Uiso 1 1 d . . . . .
N8 N 1.5764(4) 0.8906(4) 1.3374(4) 0.0351(13) Uiso 1 1 d . . . . .
N9 N 1.4540(5) 0.7915(5) 1.1490(5) 0.0502(17) Uiso 1 1 d . . . . .
N10 N 1.4409(6) 0.9298(5) 1.0986(5) 0.0555(19) Uiso 1 1 d . . . . .
N11 N 1.6326(5) 0.9116(5) 1.2055(5) 0.0448(16) Uiso 1 1 d . . . . .
N12 N 1.5785(4) 1.0413(4) 1.2823(4) 0.0397(14) Uiso 1 1 d . . . . .
O1W O 0.5938(6) 0.6431(6) 0.3422(6) 0.088(2) Uiso 1 1 d . . . . .
O2W O 1.3226(6) 0.3116(6) 0.7503(6) 0.090(3) Uiso 1 1 d . . . . .
O3W O 1.1141(9) 0.2986(9) 0.7904(9) 0.140(4) Uiso 1 1 d . . . . .
C1 C 1.0401(7) 0.7397(7) 0.8248(7) 0.059(2) Uiso 1 1 d . . . . .
H1 H 1.0097 0.7399 0.7674 0.071 Uiso 1 1 calc R . . . .
C2 C 1.0859(9) 0.8163(9) 0.8893(8) 0.080(3) Uiso 1 1 d . . . . .
H2 H 1.0856 0.8666 0.8748 0.096 Uiso 1 1 calc R . . . .
C3 C 1.1319(10) 0.8170(10) 0.9748(9) 0.089(4) Uiso 1 1 d . . . . .
H3 H 1.1600 0.8679 1.0189 0.107 Uiso 1 1 calc R . . . .
C4 C 1.1353(8) 0.7398(8) 0.9937(8) 0.074(3) Uiso 1 1 d . . . . .
C5 C 1.1818(10) 0.7322(10) 1.0799(10) 0.091(4) Uiso 1 1 d . . . . .
H5 H 1.2132 0.7810 1.1261 0.110 Uiso 1 1 calc R . . . .
C6 C 1.1816(9) 0.6575(9) 1.0961(9) 0.083(3) Uiso 1 1 d . . . . .
H6 H 1.2126 0.6553 1.1528 0.100 Uiso 1 1 calc R . . . .
C7 C 1.1339(7) 0.5804(7) 1.0265(7) 0.062(2) Uiso 1 1 d . . . . .
C8 C 1.1313(7) 0.5008(7) 1.0411(7) 0.064(3) Uiso 1 1 d . . . . .
H8 H 1.1617 0.4954 1.0966 0.076 Uiso 1 1 calc R . . . .
C9 C 1.0815(7) 0.4303(7) 0.9695(7) 0.065(3) Uiso 1 1 d . . . . .
H9 H 1.0806 0.3762 0.9762 0.077 Uiso 1 1 calc R . . . .
C10 C 1.0328(6) 0.4411(6) 0.8874(6) 0.049(2) Uiso 1 1 d . . . . .
H10 H 0.9979 0.3937 0.8405 0.059 Uiso 1 1 calc R . . . .
C11 C 1.0847(6) 0.5863(5) 0.9433(5) 0.0427(18) Uiso 1 1 d . . . . .
C12 C 1.0869(6) 0.6656(6) 0.9261(6) 0.048(2) Uiso 1 1 d . . . . .
C13 C 0.8278(6) 0.6248(6) 0.8152(6) 0.0471(19) Uiso 1 1 d . . . . .
H13 H 0.8708 0.6746 0.8459 0.057 Uiso 1 1 calc R . . . .
C14 C 0.7433(7) 0.6230(7) 0.8157(7) 0.058(2) Uiso 1 1 d . . . . .
H14 H 0.7314 0.6705 0.8480 0.070 Uiso 1 1 calc R . . . .
C15 C 0.6769(7) 0.5523(7) 0.7695(7) 0.060(2) Uiso 1 1 d . . . . .
H15 H 0.6191 0.5519 0.7682 0.072 Uiso 1 1 calc R . . . .
C16 C 0.6978(6) 0.4797(6) 0.7238(6) 0.050(2) Uiso 1 1 d . . . . .
C17 C 0.6356(8) 0.4021(7) 0.6760(7) 0.064(3) Uiso 1 1 d . . . . .
H17 H 0.5770 0.3980 0.6729 0.076 Uiso 1 1 calc R . . . .
C18 C 0.6592(8) 0.3349(7) 0.6355(7) 0.066(3) Uiso 1 1 d . . . . .
H18 H 0.6168 0.2848 0.6048 0.080 Uiso 1 1 calc R . . . .
C19 C 0.7486(6) 0.3376(6) 0.6379(6) 0.052(2) Uiso 1 1 d . . . . .
C20 C 0.7797(7) 0.2696(7) 0.5981(7) 0.060(2) Uiso 1 1 d . . . . .
H20 H 0.7414 0.2173 0.5665 0.073 Uiso 1 1 calc R . . . .
C21 C 0.8672(7) 0.2816(6) 0.6068(6) 0.055(2) Uiso 1 1 d . . . . .
H21 H 0.8892 0.2364 0.5823 0.066 Uiso 1 1 calc R . . . .
C22 C 0.9227(6) 0.3590(5) 0.6509(5) 0.0459(19) Uiso 1 1 d . . . . .
H22 H 0.9816 0.3650 0.6551 0.055 Uiso 1 1 calc R . . . .
C23 C 0.8101(5) 0.4147(5) 0.6829(5) 0.0369(16) Uiso 1 1 d . . . . .
C24 C 0.7841(5) 0.4864(5) 0.7268(5) 0.0377(16) Uiso 1 1 d . . . . .
C25 C 0.8385(5) 0.6163(5) 0.6117(5) 0.0397(17) Uiso 1 1 d . . . . .
H25 H 0.7949 0.6118 0.6313 0.048 Uiso 1 1 calc R . . . .
C26 C 0.8164(6) 0.6497(6) 0.5448(6) 0.048(2) Uiso 1 1 d . . . . .
H26 H 0.7593 0.6674 0.5203 0.058 Uiso 1 1 calc R . . . .
C27 C 0.8788(6) 0.6574(6) 0.5130(6) 0.049(2) Uiso 1 1 d . . . . .
H27 H 0.8651 0.6816 0.4683 0.058 Uiso 1 1 calc R . . . .
C28 C 0.9641(6) 0.6275(5) 0.5504(5) 0.0412(17) Uiso 1 1 d . . . . .
C29 C 1.0329(6) 0.6301(6) 0.5235(6) 0.053(2) Uiso 1 1 d . . . . .
H29 H 1.0231 0.6548 0.4798 0.063 Uiso 1 1 calc R . . . .
C30 C 1.1106(7) 0.5993(6) 0.5568(6) 0.055(2) Uiso 1 1 d . . . . .
H30 H 1.1528 0.6004 0.5351 0.067 Uiso 1 1 calc R . . . .
C31 C 1.1299(6) 0.5635(6) 0.6279(6) 0.0462(19) Uiso 1 1 d . . . . .
C32 C 1.2093(7) 0.5276(7) 0.6666(7) 0.059(2) Uiso 1 1 d . . . . .
H32 H 1.2549 0.5267 0.6488 0.071 Uiso 1 1 calc R . . . .
C33 C 1.2180(7) 0.4943(7) 0.7304(7) 0.061(2) Uiso 1 1 d . . . . .
H33 H 1.2697 0.4689 0.7552 0.073 Uiso 1 1 calc R . . . .
C34 C 1.1522(6) 0.4966(6) 0.7605(6) 0.051(2) Uiso 1 1 d . . . . .
H34 H 1.1612 0.4735 0.8052 0.062 Uiso 1 1 calc R . . . .
C35 C 1.0649(5) 0.5631(5) 0.6592(5) 0.0381(17) Uiso 1 1 d . . . . .
C36 C 0.9810(5) 0.5955(5) 0.6189(5) 0.0345(15) Uiso 1 1 d . . . . .
C37 C 1.3253(6) 0.9483(6) 1.2119(6) 0.053(2) Uiso 1 1 d . . . . .
H37 H 1.3086 0.9586 1.1591 0.063 Uiso 1 1 calc R . . . .
C38 C 1.2622(8) 0.9533(7) 1.2461(7) 0.067(3) Uiso 1 1 d . . . . .
H38 H 1.2038 0.9658 1.2143 0.080 Uiso 1 1 calc R . . . .
C39 C 1.2834(7) 0.9406(6) 1.3237(7) 0.059(2) Uiso 1 1 d . . . . .
H39 H 1.2411 0.9448 1.3457 0.071 Uiso 1 1 calc R . . . .
C40 C 1.3712(6) 0.9210(6) 1.3693(6) 0.049(2) Uiso 1 1 d . . . . .
C41 C 1.4028(7) 0.9079(7) 1.4528(7) 0.059(2) Uiso 1 1 d . . . . .
H41 H 1.3645 0.9143 1.4791 0.071 Uiso 1 1 calc R . . . .
C42 C 1.4882(7) 0.8863(6) 1.4943(7) 0.056(2) Uiso 1 1 d . . . . .
H42 H 1.5064 0.8759 1.5473 0.067 Uiso 1 1 calc R . . . .
C43 C 1.5494(6) 0.8797(5) 1.4569(6) 0.0446(19) Uiso 1 1 d . . . . .
C44 C 1.6394(7) 0.8602(6) 1.4977(6) 0.055(2) Uiso 1 1 d . . . . .
H44 H 1.6617 0.8512 1.5518 0.066 Uiso 1 1 calc R . . . .
C45 C 1.6934(7) 0.8546(6) 1.4571(6) 0.055(2) Uiso 1 1 d . . . . .
H45 H 1.7518 0.8393 1.4820 0.066 Uiso 1 1 calc R . . . .
C46 C 1.6605(6) 0.8720(5) 1.3788(5) 0.0439(18) Uiso 1 1 d . . . . .
H46 H 1.6996 0.8705 1.3534 0.053 Uiso 1 1 calc R . . . .
C47 C 1.4319(5) 0.9148(5) 1.3327(5) 0.0398(17) Uiso 1 1 d . . . . .
C48 C 1.5207(5) 0.8942(5) 1.3773(5) 0.0364(16) Uiso 1 1 d . . . . .
C49 C 1.5473(7) 1.1063(6) 1.3151(6) 0.053(2) Uiso 1 1 d . . . . .
H49 H 1.4871 1.0983 1.3078 0.064 Uiso 1 1 calc R . . . .
C50 C 1.6013(8) 1.1871(8) 1.3607(8) 0.071(3) Uiso 1 1 d . . . . .
H50 H 1.5769 1.2313 1.3835 0.085 Uiso 1 1 calc R . . . .
C51 C 1.6863(8) 1.2006(8) 1.3714(8) 0.074(3) Uiso 1 1 d . . . . .
H51 H 1.7221 1.2541 1.4023 0.089 Uiso 1 1 calc R . . . .
C52 C 1.7233(7) 1.1336(7) 1.3357(7) 0.061(2) Uiso 1 1 d . . . . .
C53 C 1.8133(9) 1.1394(9) 1.3407(8) 0.080(3) Uiso 1 1 d . . . . .
H53 H 1.8535 1.1909 1.3707 0.096 Uiso 1 1 calc R . . . .
C54 C 1.8407(10) 1.0751(9) 1.3046(9) 0.085(4) Uiso 1 1 d . . . . .
H54 H 1.9004 1.0821 1.3107 0.103 Uiso 1 1 calc R . . . .
C55 C 1.7845(8) 0.9951(7) 1.2566(7) 0.066(3) Uiso 1 1 d . . . . .
C56 C 1.8061(10) 0.9254(9) 1.2091(9) 0.088(4) Uiso 1 1 d . . . . .
H56 H 1.8636 0.9285 1.2098 0.106 Uiso 1 1 calc R . . . .
C57 C 1.7447(10) 0.8554(9) 1.1633(9) 0.088(4) Uiso 1 1 d . . . . .
H57 H 1.7591 0.8103 1.1307 0.106 Uiso 1 1 calc R . . . .
C58 C 1.6568(8) 0.8468(7) 1.1621(7) 0.067(3) Uiso 1 1 d . . . . .
H58 H 1.6161 0.7957 1.1311 0.080 Uiso 1 1 calc R . . . .
C59 C 1.6658(6) 1.0545(6) 1.2920(6) 0.0459(19) Uiso 1 1 d . . . . .
C60 C 1.6950(6) 0.9844(6) 1.2502(6) 0.051(2) Uiso 1 1 d . . . . .
C61 C 1.4336(8) 1.0020(8) 1.0748(8) 0.073(3) Uiso 1 1 d . . . . .
H61 H 1.4631 1.0542 1.1162 0.087 Uiso 1 1 calc R . . . .
C62 C 1.3806(12) 0.9974(12) 0.9859(12) 0.116(5) Uiso 1 1 d . . . . .
H62 H 1.3749 1.0465 0.9685 0.139 Uiso 1 1 calc R . . . .
C63 C 1.3386(12) 0.9201(12) 0.9268(13) 0.118(5) Uiso 1 1 d . . . . .
H63 H 1.3044 0.9172 0.8687 0.141 Uiso 1 1 calc R . . . .
C64 C 1.3445(10) 0.8497(10) 0.9484(10) 0.093(4) Uiso 1 1 d . . . . .
C65 C 1.3002(14) 0.7678(13) 0.8908(14) 0.127(6) Uiso 1 1 d . . . . .
H65 H 1.2647 0.7630 0.8324 0.153 Uiso 1 1 calc R . . . .
C66 C 1.3058(14) 0.6968(14) 0.9146(14) 0.136(7) Uiso 1 1 d . . . . .
H66 H 1.2762 0.6450 0.8723 0.163 Uiso 1 1 calc R . . . .
C67 C 1.3565(10) 0.6979(10) 1.0037(10) 0.093(4) Uiso 1 1 d . . . . .
C68 C 1.3676(12) 0.6298(13) 1.0347(12) 0.118(5) Uiso 1 1 d . . . . .
H68 H 1.3413 0.5754 0.9968 0.142 Uiso 1 1 calc R . . . .
C69 C 1.4167(11) 0.6411(10) 1.1203(10) 0.099(4) Uiso 1 1 d . . . . .
H69 H 1.4222 0.5948 1.1420 0.119 Uiso 1 1 calc R . . . .
C70 C 1.4597(7) 0.7232(7) 1.1767(7) 0.063(3) Uiso 1 1 d . . . . .
H70 H 1.4934 0.7300 1.2357 0.076 Uiso 1 1 calc R . . . .
C71 C 1.4025(8) 0.7809(7) 1.0621(7) 0.066(3) Uiso 1 1 d . . . . .
C72 C 1.3956(8) 0.8530(7) 1.0350(7) 0.064(3) Uiso 1 1 d . . . . .
Cl1 Cl 0.9805(4) 0.9675(3) 1.0685(3) 0.0773(13) Uiso 0.6 1 d . . P A 1
Cl2 Cl 0.8732(15) 0.9740(14) 1.0631(14) 0.109(6) Uiso 0.2 1 d . . P B 2
Cl3 Cl 0.9413(17) 0.9467(17) 0.9458(17) 0.126(7) Uiso 0.2 1 d . . P C 3


_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 N1 2.077(7) . ?
Ru1 N2 2.077(7) . ?
Ru1 N3 2.063(6) . ?
Ru1 N4 2.067(6) . ?
Ru1 N5 2.070(7) . ?
Ru1 N6 2.059(6) . ?
Ru2 N7 2.067(7) . ?
Ru2 N8 2.058(6) . ?
Ru2 N9 2.067(8) . ?
Ru2 N10 2.059(8) . ?
Ru2 N11 2.054(7) . ?
Ru2 N12 2.068(7) . ?
V2 O3 1.735(6) . ?
V2 O4 1.593(7) . ?
V2 O5 1.734(7) . ?
V2 O6 1.735(7) . ?
V1 O1 1.608(8) . ?
V1 O2 1.608(7) . ?
V1 O3 1.822(6) . ?
V1 O5 1.816(8) 2_666 ?
V5 O12 1.741(9) . ?
V5 O13 1.594(8) . ?
V5 O14 1.740(9) . ?
V5 O15 1.734(9) . ?
V6 O14 1.843(9) 2_776 ?
V6 O15 1.813(9) . ?
V6 O16 1.547(12) . ?
V6 O17 1.625(11) . ?
V4 O9 1.772(9) . ?
V4 O10 1.616(13) . ?
V4 O11 1.604(9) . ?
V4 O12 1.832(9) . ?
V3 O6 1.810(7) . ?
V3 O7 1.576(12) . ?
V3 O8 1.595(11) . ?
V3 O9 1.755(9) . ?
O5 V1 1.816(8) 2_666 ?
O10 Cl1 1.981(14) 2_777 ?
O14 V6 1.842(9) 2_776 ?
N1 C10 1.327(11) . ?
N1 C11 1.367(11) . ?
N2 C1 1.329(12) . ?
N2 C12 1.356(11) . ?
N3 C13 1.340(11) . ?
N3 C24 1.373(10) . ?
N4 C22 1.323(11) . ?
N4 C23 1.369(10) . ?
N5 C34 1.348(11) . ?
N5 C35 1.361(10) . ?
N6 C25 1.332(10) . ?
N6 C36 1.381(9) . ?
N7 C37 1.340(11) . ?
N7 C47 1.362(10) . ?
N8 C46 1.330(10) . ?
N8 C48 1.376(10) . ?
N9 C70 1.332(13) . ?
N9 C71 1.370(13) . ?
N10 C61 1.353(14) . ?
N10 C72 1.389(14) . ?
N11 C58 1.334(13) . ?
N11 C60 1.357(12) . ?
N12 C49 1.316(11) . ?
N12 C59 1.358(11) . ?
C1 H1 0.9300 . ?
C1 C2 1.393(17) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(18) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(18) . ?
C4 C5 1.438(18) . ?
C4 C12 1.395(15) . ?
C5 H5 0.9300 . ?
C5 C6 1.333(19) . ?
C6 H6 0.9300 . ?
C6 C7 1.439(17) . ?
C7 C8 1.403(15) . ?
C7 C11 1.384(13) . ?
C8 H8 0.9300 . ?
C8 C9 1.393(15) . ?
C9 H9 0.9300 . ?
C9 C10 1.397(14) . ?
C10 H10 0.9300 . ?
C11 C12 1.421(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(13) . ?
C14 H14 0.9300 . ?
C14 C15 1.366(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.413(14) . ?
C16 C17 1.417(14) . ?
C16 C24 1.383(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.331(15) . ?
C18 H18 0.9300 . ?
C18 C19 1.436(14) . ?
C19 C20 1.404(14) . ?
C19 C23 1.403(12) . ?
C20 H20 0.9300 . ?
C20 C21 1.367(14) . ?
C21 H21 0.9300 . ?
C21 C22 1.366(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.431(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.359(12) . ?
C26 H26 0.9300 . ?
C26 C27 1.385(12) . ?
C27 H27 0.9300 . ?
C27 C28 1.417(12) . ?
C28 C29 1.406(12) . ?
C28 C36 1.382(11) . ?
C29 H29 0.9300 . ?
C29 C30 1.320(13) . ?
C30 H30 0.9300 . ?
C30 C31 1.455(13) . ?
C31 C32 1.402(13) . ?
C31 C35 1.403(11) . ?
C32 H32 0.9300 . ?
C32 C33 1.348(14) . ?
C33 H33 0.9300 . ?
C33 C34 1.396(13) . ?
C34 H34 0.9300 . ?
C35 C36 1.430(10) . ?
C37 H37 0.9300 . ?
C37 C38 1.406(14) . ?
C38 H38 0.9300 . ?
C38 C39 1.358(15) . ?
C39 H39 0.9300 . ?
C39 C40 1.395(13) . ?
C40 C41 1.436(13) . ?
C40 C47 1.402(12) . ?
C41 H41 0.9300 . ?
C41 C42 1.366(14) . ?
C42 H42 0.9300 . ?
C42 C43 1.421(13) . ?
C43 C44 1.411(13) . ?
C43 C48 1.386(11) . ?
C44 H44 0.9300 . ?
C44 C45 1.361(13) . ?
C45 H45 0.9300 . ?
C45 C46 1.380(13) . ?
C46 H46 0.9300 . ?
C47 C48 1.413(11) . ?
C49 H49 0.9300 . ?
C49 C50 1.402(15) . ?
C50 H50 0.9300 . ?
C50 C51 1.315(16) . ?
C51 H51 0.9300 . ?
C51 C52 1.419(16) . ?
C52 C53 1.429(16) . ?
C52 C59 1.400(14) . ?
C53 H53 0.9300 . ?
C53 C54 1.296(18) . ?
C54 H54 0.9300 . ?
C54 C55 1.408(17) . ?
C55 C56 1.402(17) . ?
C55 C60 1.413(14) . ?
C56 H56 0.9300 . ?
C56 C57 1.318(19) . ?
C57 H57 0.9300 . ?
C57 C58 1.425(17) . ?
C58 H58 0.9300 . ?
C59 C60 1.426(12) . ?
C61 H61 0.9300 . ?
C61 C62 1.43(2) . ?
C62 H62 0.9300 . ?
C62 C63 1.36(2) . ?
C63 H63 0.9300 . ?
C63 C64 1.31(2) . ?
C64 C65 1.41(2) . ?
C64 C72 1.393(18) . ?
C65 H65 0.9300 . ?
C65 C66 1.34(3) . ?
C66 H66 0.9300 . ?
C66 C67 1.44(2) . ?
C67 C68 1.36(2) . ?
C67 C71 1.435(19) . ?
C68 H68 0.9300 . ?
C68 C69 1.34(2) . ?
C69 H69 0.9300 . ?
C69 C70 1.407(19) . ?
C70 H70 0.9300 . ?
C71 C72 1.383(15) . ?
Cl1 O10 1.981(14) 2_777 ?
Cl3 Cl3 2.31(5) 2_777 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N2 80.1(3) . . ?
N3 Ru1 N1 91.0(2) . . ?
N3 Ru1 N2 95.0(3) . . ?
N3 Ru1 N4 79.8(2) . . ?
N3 Ru1 N5 171.7(2) . . ?
N4 Ru1 N1 93.9(3) . . ?
N4 Ru1 N2 172.0(3) . . ?
N4 Ru1 N5 95.9(3) . . ?
N5 Ru1 N1 96.4(3) . . ?
N5 Ru1 N2 90.0(3) . . ?
N6 Ru1 N1 172.5(2) . . ?
N6 Ru1 N2 93.5(3) . . ?
N6 Ru1 N3 93.3(2) . . ?
N6 Ru1 N4 92.9(2) . . ?
N6 Ru1 N5 79.8(2) . . ?
N7 Ru2 N9 89.2(3) . . ?
N7 Ru2 N12 95.3(3) . . ?
N8 Ru2 N7 79.8(3) . . ?
N8 Ru2 N9 94.7(3) . . ?
N8 Ru2 N10 173.3(3) . . ?
N8 Ru2 N12 89.3(3) . . ?
N9 Ru2 N12 174.5(3) . . ?
N10 Ru2 N7 96.7(3) . . ?
N10 Ru2 N9 79.5(3) . . ?
N10 Ru2 N12 96.7(3) . . ?
N11 Ru2 N7 171.3(3) . . ?
N11 Ru2 N8 93.1(3) . . ?
N11 Ru2 N9 96.5(3) . . ?
N11 Ru2 N10 90.9(3) . . ?
N11 Ru2 N12 79.4(3) . . ?
O4 V2 O3 109.6(3) . . ?
O4 V2 O5 109.7(4) . . ?
O4 V2 O6 108.1(4) . . ?
O5 V2 O3 110.7(3) . . ?
O5 V2 O6 111.2(3) . . ?
O6 V2 O3 107.5(3) . . ?
O1 V1 O3 111.3(4) . . ?
O1 V1 O5 109.4(4) . 2_666 ?
O2 V1 O1 108.3(4) . . ?
O2 V1 O3 109.3(3) . . ?
O2 V1 O5 109.6(4) . 2_666 ?
O5 V1 O3 108.9(3) 2_666 . ?
O13 V5 O12 106.9(4) . . ?
O13 V5 O14 110.9(4) . . ?
O13 V5 O15 105.2(4) . . ?
O14 V5 O12 107.9(4) . . ?
O15 V5 O12 113.3(4) . . ?
O15 V5 O14 112.4(4) . . ?
O15 V6 O14 108.9(4) . 2_776 ?
O16 V6 O14 108.6(5) . 2_776 ?
O16 V6 O15 113.9(5) . . ?
O16 V6 O17 108.6(6) . . ?
O17 V6 O14 109.8(5) . 2_776 ?
O17 V6 O15 107.1(5) . . ?
O9 V4 O12 110.2(4) . . ?
O10 V4 O9 110.1(5) . . ?
O10 V4 O12 106.2(5) . . ?
O11 V4 O9 109.3(5) . . ?
O11 V4 O10 110.9(6) . . ?
O11 V4 O12 110.1(4) . . ?
O7 V3 O6 104.6(5) . . ?
O7 V3 O8 110.5(6) . . ?
O7 V3 O9 109.1(5) . . ?
O8 V3 O6 110.2(5) . . ?
O8 V3 O9 110.2(5) . . ?
O9 V3 O6 112.1(4) . . ?
V2 O3 V1 148.3(4) . . ?
V2 O5 V1 143.6(5) . 2_666 ?
V2 O6 V3 140.5(4) . . ?
V3 O9 V4 150.1(6) . . ?
V4 O10 Cl1 172.3(8) . 2_777 ?
V5 O12 V4 157.1(5) . . ?
V5 O14 V6 136.7(5) . 2_776 ?
V5 O15 V6 148.5(5) . . ?
C10 N1 Ru1 128.8(6) . . ?
C10 N1 C11 118.7(7) . . ?
C11 N1 Ru1 112.5(5) . . ?
C1 N2 Ru1 128.4(6) . . ?
C1 N2 C12 119.0(8) . . ?
C12 N2 Ru1 112.6(6) . . ?
C13 N3 Ru1 129.5(6) . . ?
C13 N3 C24 116.5(7) . . ?
C24 N3 Ru1 113.9(5) . . ?
C22 N4 Ru1 129.1(5) . . ?
C22 N4 C23 117.5(7) . . ?
C23 N4 Ru1 113.3(5) . . ?
C34 N5 Ru1 129.3(6) . . ?
C34 N5 C35 117.4(7) . . ?
C35 N5 Ru1 113.3(5) . . ?
C25 N6 Ru1 129.7(5) . . ?
C25 N6 C36 116.5(6) . . ?
C36 N6 Ru1 113.6(5) . . ?
C37 N7 Ru2 128.7(6) . . ?
C37 N7 C47 118.2(7) . . ?
C47 N7 Ru2 113.1(5) . . ?
C46 N8 Ru2 129.6(5) . . ?
C46 N8 C48 116.9(7) . . ?
C48 N8 Ru2 113.6(5) . . ?
C70 N9 Ru2 128.6(7) . . ?
C70 N9 C71 118.1(9) . . ?
C71 N9 Ru2 113.3(7) . . ?
C61 N10 Ru2 128.4(8) . . ?
C61 N10 C72 118.6(9) . . ?
C72 N10 Ru2 112.9(7) . . ?
C58 N11 Ru2 129.0(7) . . ?
C58 N11 C60 117.2(8) . . ?
C60 N11 Ru2 113.7(6) . . ?
C49 N12 Ru2 128.9(6) . . ?
C49 N12 C59 117.9(8) . . ?
C59 N12 Ru2 113.1(5) . . ?
N2 C1 H1 119.0 . . ?
N2 C1 C2 122.0(10) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(13) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.6(14) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 C5 123.8(13) . . ?
C3 C4 C12 118.7(12) . . ?
C12 C4 C5 117.4(11) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 C4 122.4(14) . . ?
C6 C5 H5 118.8 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.6(13) . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 122.2(11) . . ?
C11 C7 C6 118.3(10) . . ?
C11 C7 C8 119.4(10) . . ?
C7 C8 H8 121.2 . . ?
C9 C8 C7 117.7(10) . . ?
C9 C8 H8 121.2 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(10) . . ?
C10 C9 H9 120.1 . . ?
N1 C10 C9 122.3(9) . . ?
N1 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
N1 C11 C7 122.1(8) . . ?
N1 C11 C12 117.1(7) . . ?
C7 C11 C12 120.8(8) . . ?
N2 C12 C4 121.9(9) . . ?
N2 C12 C11 117.7(8) . . ?
C4 C12 C11 120.4(9) . . ?
N3 C13 H13 118.7 . . ?
N3 C13 C14 122.6(9) . . ?
C14 C13 H13 118.7 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(10) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 118.6(10) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 C17 123.6(9) . . ?
C24 C16 C15 117.1(9) . . ?
C24 C16 C17 119.3(9) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.3(10) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.7(11) . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 125.5(9) . . ?
C23 C19 C18 117.7(9) . . ?
C23 C19 C20 116.8(8) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.9(10) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(10) . . ?
C22 C21 H21 119.6 . . ?
N4 C22 C21 122.9(8) . . ?
N4 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
N4 C23 C19 123.0(7) . . ?
N4 C23 C24 116.9(7) . . ?
C19 C23 C24 120.0(7) . . ?
N3 C24 C16 124.3(8) . . ?
N3 C24 C23 115.8(7) . . ?
C16 C24 C23 119.9(7) . . ?
N6 C25 H25 118.0 . . ?
N6 C25 C26 124.0(8) . . ?
C26 C25 H25 118.0 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(8) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.9 . . ?
C26 C27 C28 118.3(8) . . ?
C28 C27 H27 120.9 . . ?
C29 C28 C27 124.2(8) . . ?
C36 C28 C27 117.4(7) . . ?
C36 C28 C29 118.4(8) . . ?
C28 C29 H29 118.2 . . ?
C30 C29 C28 123.6(9) . . ?
C30 C29 H29 118.2 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.5(9) . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 124.1(9) . . ?
C32 C31 C35 117.2(8) . . ?
C35 C31 C30 118.7(8) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 C31 118.5(10) . . ?
C33 C32 H32 120.7 . . ?
C32 C33 H33 118.9 . . ?
C32 C33 C34 122.3(10) . . ?
C34 C33 H33 118.9 . . ?
N5 C34 C33 120.7(9) . . ?
N5 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
N5 C35 C31 123.9(7) . . ?
N5 C35 C36 117.1(7) . . ?
C31 C35 C36 119.0(7) . . ?
N6 C36 C28 123.6(7) . . ?
N6 C36 C35 115.7(6) . . ?
C28 C36 C35 120.7(7) . . ?
N7 C37 H37 119.8 . . ?
N7 C37 C38 120.4(9) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 118.8 . . ?
C39 C38 C37 122.4(10) . . ?
C39 C38 H38 118.8 . . ?
C38 C39 H39 121.3 . . ?
C38 C39 C40 117.3(10) . . ?
C40 C39 H39 121.3 . . ?
C39 C40 C41 122.8(9) . . ?
C39 C40 C47 118.9(8) . . ?
C47 C40 C41 118.3(8) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.2(9) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.3(9) . . ?
C43 C42 H42 119.8 . . ?
C44 C43 C42 123.1(8) . . ?
C48 C43 C42 119.2(8) . . ?
C48 C43 C44 117.8(8) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 C43 119.3(9) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 120.3 . . ?
C44 C45 C46 119.3(9) . . ?
C46 C45 H45 120.3 . . ?
N8 C46 C45 123.9(8) . . ?
N8 C46 H46 118.0 . . ?
C45 C46 H46 118.0 . . ?
N7 C47 C40 122.7(7) . . ?
N7 C47 C48 117.4(7) . . ?
C40 C47 C48 119.9(7) . . ?
N8 C48 C43 122.8(7) . . ?
N8 C48 C47 116.1(7) . . ?
C43 C48 C47 121.1(7) . . ?
N12 C49 H49 118.7 . . ?
N12 C49 C50 122.5(9) . . ?
C50 C49 H49 118.7 . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.2(12) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.1(12) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C53 126.2(11) . . ?
C59 C52 C51 116.5(10) . . ?
C59 C52 C53 117.3(10) . . ?
C52 C53 H53 119.0 . . ?
C54 C53 C52 121.9(13) . . ?
C54 C53 H53 119.0 . . ?
C53 C54 H54 118.4 . . ?
C53 C54 C55 123.3(13) . . ?
C55 C54 H54 118.4 . . ?
C54 C55 C60 117.8(11) . . ?
C56 C55 C54 126.3(12) . . ?
C56 C55 C60 115.8(11) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 C55 119.8(14) . . ?
C57 C56 H56 120.1 . . ?
C56 C57 H57 118.9 . . ?
C56 C57 C58 122.1(14) . . ?
C58 C57 H57 118.9 . . ?
N11 C58 C57 120.3(11) . . ?
N11 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
N12 C59 C52 122.8(8) . . ?
N12 C59 C60 116.5(8) . . ?
C52 C59 C60 120.6(8) . . ?
N11 C60 C55 124.7(9) . . ?
N11 C60 C59 116.3(8) . . ?
C55 C60 C59 119.0(9) . . ?
N10 C61 H61 120.2 . . ?
N10 C61 C62 119.6(13) . . ?
C62 C61 H61 120.2 . . ?
C61 C62 H62 120.6 . . ?
C63 C62 C61 118.8(17) . . ?
C63 C62 H62 120.6 . . ?
C62 C63 H63 118.7 . . ?
C64 C63 C62 122.6(19) . . ?
C64 C63 H63 118.7 . . ?
C63 C64 C65 125.4(17) . . ?
C63 C64 C72 119.4(16) . . ?
C72 C64 C65 115.2(15) . . ?
C64 C65 H65 117.8 . . ?
C66 C65 C64 124(2) . . ?
C66 C65 H65 117.8 . . ?
C65 C66 H66 119.0 . . ?
C65 C66 C67 122(2) . . ?
C67 C66 H66 119.0 . . ?
C68 C67 C66 126.8(18) . . ?
C68 C67 C71 119.5(15) . . ?
C71 C67 C66 113.6(15) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 119.9(18) . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 120.2 . . ?
C68 C69 C70 119.6(16) . . ?
C70 C69 H69 120.2 . . ?
N9 C70 C69 122.7(11) . . ?
N9 C70 H70 118.7 . . ?
C69 C70 H70 118.7 . . ?
N9 C71 C67 120.1(11) . . ?
N9 C71 C72 117.2(10) . . ?
C72 C71 C67 122.7(11) . . ?
N10 C72 C64 121.0(11) . . ?
C71 C72 N10 117.0(10) . . ?
C71 C72 C64 122.1(12) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_njy1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1837834'
_audit_update_record             
;
2018-04-17 deposited with the CCDC.
2018-09-11 downloaded from the CCDC.
;
_audit_creation_date             2017-06-10
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C36 H24 N6 Ru), O28 V10, 15(O)'
_chemical_formula_sum            'C72 H78 N12 O43 Ru2 V10'
_chemical_formula_weight         2511.00
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.468(4)
_cell_length_b                   15.103(2)
_cell_length_c                   23.374(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.164(3)
_cell_angle_gamma                90
_cell_volume                     8878(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1930
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.130
_cell_measurement_theta_min      2.216
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.432
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5024
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_av_unetI/netI     0.1081
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22748
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         1.619
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4553
_reflns_number_total             7907
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL-2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.435
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         7907
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.0731
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0891P)²+78.2462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1721
_refine_ls_wR_factor_ref         0.2153
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C25(H25),
  C26(H26), C27(H27), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.71989(3) 0.16293(5) 0.68466(3) 0.0317(2) Uani 1 1 d . . . . .
V1 V 0.44094(6) 0.54465(10) 0.47935(7) 0.0319(4) Uani 1 1 d . . . . .
V2 V 0.49032(6) 0.43572(11) 0.60714(7) 0.0368(4) Uani 1 1 d . . . . .
V3 V 0.45602(6) 0.37946(11) 0.40898(7) 0.0377(4) Uani 1 1 d . . . . .
V4 V 0.39613(6) 0.36528(11) 0.50391(8) 0.0370(4) Uani 1 1 d . . . . .
V5 V 0.49463(7) 0.72403(11) 0.47180(8) 0.0398(4) Uani 1 1 d . . . . .
N1 N 0.7031(3) 0.2307(5) 0.6047(3) 0.0363(18) Uiso 1 1 d . . . . .
N2 N 0.7848(3) 0.2474(6) 0.7043(4) 0.046(2) Uiso 1 1 d . . . . .
N3 N 0.7422(3) 0.1091(5) 0.7694(3) 0.0392(19) Uiso 1 1 d . . . . .
N4 N 0.6780(3) 0.2431(5) 0.7247(4) 0.0392(19) Uiso 1 1 d . . . . .
N5 N 0.7546(3) 0.0671(5) 0.6468(3) 0.0365(19) Uiso 1 1 d . . . . .
N6 N 0.6576(3) 0.0746(5) 0.6557(3) 0.0389(19) Uiso 1 1 d . . . . .
O1W O 0.5873(3) 0.3390(5) 0.3708(3) 0.058(2) Uiso 1 1 d . . . . .
O1 O 0.3964(2) 0.3547(4) 0.4211(3) 0.0394(16) Uiso 1 1 d . . . . .
O2 O 0.4701(3) 0.8205(5) 0.4544(3) 0.0551(19) Uiso 1 1 d . . . . .
O2W O 0.4261(4) 0.4365(6) 0.2287(4) 0.083(3) Uiso 1 1 d . . . . .
O3 O 0.3368(3) 0.3338(4) 0.4964(3) 0.0432(16) Uiso 1 1 d . . . . .
O3W O 0.5715(4) 0.9020(7) 0.4164(5) 0.111(4) Uiso 1 1 d . . . . .
O4 O 0.4193(3) 0.4056(4) 0.5801(3) 0.0417(16) Uiso 1 1 d . . . . .
O4W O 0.5274(4) 0.1798(7) 0.3646(5) 0.105(3) Uiso 1 1 d . . . . .
O5 O 0.4440(2) 0.5095(4) 0.4036(3) 0.0369(15) Uiso 1 1 d . . . . .
O5W O 0.4328(5) 0.9322(8) 0.5386(6) 0.128(4) Uiso 1 1 d . . . . .
O6 O 0.4478(3) 0.3550(5) 0.3395(3) 0.0535(19) Uiso 1 1 d . . . . .
O6W O 0.5089(5) 0.2011(8) 0.6927(5) 0.120(4) Uiso 1 1 d . . . . .
O7 O 0.5075(2) 0.7207(4) 0.5528(3) 0.0401(16) Uiso 1 1 d . . . . .
O7W O 0.5000 0.0897(11) 0.2500 0.118(5) Uiso 1 2 d S T P . .
O8 O 0.3841(2) 0.4967(4) 0.4801(3) 0.0385(16) Uiso 1 1 d . . . . .
O8W O 0.5657(8) 0.9347(14) 0.2899(10) 0.238(9) Uiso 1 1 d . . . . .
O9 O 0.5152(2) 0.3280(4) 0.6068(3) 0.0393(16) Uiso 1 1 d . . . . .
O10 O 0.4986(3) 0.4582(4) 0.6762(3) 0.0475(17) Uiso 1 1 d . . . . .
O11 O 0.4285(2) 0.6530(4) 0.4646(3) 0.0405(16) Uiso 1 1 d . . . . .
O12 O 0.4349(2) 0.2632(4) 0.5210(3) 0.0405(16) Uiso 1 1 d . . . . .
O13 O 0.4670(2) 0.5624(4) 0.5705(3) 0.0341(15) Uiso 1 1 d . . . . .
O14 O 0.5216(2) 0.5755(4) 0.4938(3) 0.0310(14) Uiso 1 1 d . . . . .
C1 C 0.8251(5) 0.2539(8) 0.7553(6) 0.069(4) Uiso 1 1 d . . . . .
H1 H 0.8249 0.2208 0.7888 0.082 Uiso 1 1 calc R . . . .
C2 C 0.8682(6) 0.3112(9) 0.7584(7) 0.083(4) Uiso 1 1 d . . . . .
H2 H 0.8967 0.3147 0.7937 0.100 Uiso 1 1 calc R . . . .
C3 C 0.8683(6) 0.3595(10) 0.7117(7) 0.085(4) Uiso 1 1 d . . . . .
H3 H 0.8972 0.3966 0.7155 0.102 Uiso 1 1 calc R . . . .
C4 C 0.8283(5) 0.3587(9) 0.6575(6) 0.074(4) Uiso 1 1 d . . . . .
C5 C 0.8234(6) 0.4022(9) 0.6031(6) 0.077(4) Uiso 1 1 d . . . . .
H5 H 0.8508 0.4399 0.6020 0.093 Uiso 1 1 calc R . . . .
C6 C 0.7839(6) 0.3940(10) 0.5545(7) 0.085(4) Uiso 1 1 d . . . . .
H6 H 0.7845 0.4266 0.5210 0.101 Uiso 1 1 calc R . . . .
C7 C 0.7381(5) 0.3368(8) 0.5488(6) 0.062(3) Uiso 1 1 d . . . . .
C8 C 0.6928(5) 0.3223(9) 0.5004(6) 0.073(4) Uiso 1 1 d . . . . .
H8 H 0.6882 0.3545 0.4653 0.088 Uiso 1 1 calc R . . . .
C9 C 0.6565(5) 0.2657(8) 0.5022(6) 0.064(3) Uiso 1 1 d . . . . .
H9 H 0.6272 0.2562 0.4683 0.076 Uiso 1 1 calc R . . . .
C10 C 0.6615(4) 0.2195(7) 0.5548(5) 0.047(3) Uiso 1 1 d . . . . .
H10 H 0.6351 0.1793 0.5557 0.057 Uiso 1 1 calc R . . . .
C11 C 0.7851(4) 0.2979(7) 0.6561(5) 0.050(3) Uiso 1 1 d . . . . .
C12 C 0.7419(4) 0.2897(7) 0.6028(5) 0.049(3) Uiso 1 1 d . . . . .
C13 C 0.8037(4) 0.0668(7) 0.6421(5) 0.045(3) Uiso 1 1 d . . . . .
H13 H 0.8269 0.1126 0.6593 0.054 Uiso 1 1 calc R . . . .
C14 C 0.8211(5) -0.0019(7) 0.6114(5) 0.056(3) Uiso 1 1 d . . . . .
H14 H 0.8550 -0.0003 0.6073 0.067 Uiso 1 1 calc R . . . .
C15 C 0.7882(5) -0.0688(8) 0.5884(5) 0.060(3) Uiso 1 1 d . . . . .
H15 H 0.7995 -0.1140 0.5682 0.072 Uiso 1 1 calc R . . . .
C16 C 0.7378(4) -0.0731(7) 0.5937(5) 0.048(3) Uiso 1 1 d . . . . .
C17 C 0.7007(5) -0.1424(9) 0.5722(6) 0.072(4) Uiso 1 1 d . . . . .
H17 H 0.7107 -0.1910 0.5538 0.086 Uiso 1 1 calc R . . . .
C18 C 0.6519(5) -0.1408(9) 0.5775(6) 0.072(4) Uiso 1 1 d . . . . .
H18 H 0.6291 -0.1884 0.5631 0.086 Uiso 1 1 calc R . . . .
C19 C 0.6336(5) -0.0674(8) 0.6047(5) 0.056(3) Uiso 1 1 d . . . . .
C20 C 0.5820(5) -0.0575(8) 0.6101(5) 0.065(3) Uiso 1 1 d . . . . .
H20 H 0.5566 -0.1015 0.5958 0.078 Uiso 1 1 calc R . . . .
C21 C 0.5700(5) 0.0144(8) 0.6357(5) 0.064(3) Uiso 1 1 d . . . . .
H21 H 0.5356 0.0224 0.6373 0.077 Uiso 1 1 calc R . . . .
C22 C 0.6088(4) 0.0781(7) 0.6602(5) 0.051(3) Uiso 1 1 d . . . . .
H22 H 0.6001 0.1256 0.6807 0.062 Uiso 1 1 calc R . . . .
C23 C 0.7210(4) -0.0023(6) 0.6228(4) 0.034(2) Uiso 1 1 d . . . . .
C24 C 0.6697(4) 0.0023(6) 0.6283(4) 0.038(2) Uiso 1 1 d . . . . .
C25 C 0.7784(4) 0.0462(7) 0.7921(5) 0.054(3) Uiso 1 1 d . . . . .
H25 H 0.7946 0.0188 0.7668 0.065 Uiso 1 1 calc R . . . .
C26 C 0.7932(5) 0.0197(8) 0.8532(5) 0.063(3) Uiso 1 1 d . . . . .
H26 H 0.8195 -0.0226 0.8683 0.075 Uiso 1 1 calc R . . . .
C27 C 0.7682(4) 0.0573(7) 0.8885(5) 0.055(3) Uiso 1 1 d . . . . .
H27 H 0.7777 0.0410 0.9288 0.066 Uiso 1 1 calc R . . . .
C28 C 0.7292(4) 0.1189(7) 0.8671(5) 0.050(3) Uiso 1 1 d . . . . .
C29 C 0.6973(5) 0.1621(8) 0.8994(6) 0.067(3) Uiso 1 1 d . . . . .
H29 H 0.7018 0.1446 0.9389 0.080 Uiso 1 1 calc R . . . .
C30 C 0.6626(5) 0.2241(8) 0.8762(6) 0.069(4) Uiso 1 1 d . . . . .
H30 H 0.6432 0.2480 0.8995 0.083 Uiso 1 1 calc R . . . .
C31 C 0.6533(4) 0.2563(7) 0.8168(5) 0.054(3) Uiso 1 1 d . . . . .
C32 C 0.6205(5) 0.3270(8) 0.7896(6) 0.071(4) Uiso 1 1 d . . . . .
H32 H 0.6012 0.3561 0.8111 0.085 Uiso 1 1 calc R . . . .
C33 C 0.6159(5) 0.3548(8) 0.7329(6) 0.064(3) Uiso 1 1 d . . . . .
H33 H 0.5936 0.4017 0.7155 0.077 Uiso 1 1 calc R . . . .
C34 C 0.6459(4) 0.3105(7) 0.7008(5) 0.052(3) Uiso 1 1 d . . . . .
H34 H 0.6431 0.3291 0.6620 0.062 Uiso 1 1 calc R . . . .
C35 C 0.7180(4) 0.1462(6) 0.8065(4) 0.038(2) Uiso 1 1 d . . . . .
C36 C 0.6829(4) 0.2163(7) 0.7822(5) 0.044(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.054(8) . ?
Ru1 N2 2.073(8) . ?
Ru1 N3 2.050(8) . ?
Ru1 N4 2.053(8) . ?
Ru1 N5 2.056(8) . ?
Ru1 N6 2.065(8) . ?
V1 V3 3.082(2) . ?
V1 V4 3.082(2) . ?
V1 V5 3.090(2) . ?
V1 O5 1.875(6) . ?
V1 O8 1.674(6) . ?
V1 O11 1.683(6) . ?
V1 O13 2.043(6) . ?
V1 O14 2.069(6) 5_666 ?
V1 O14 2.107(6) . ?
V2 V4 3.069(2) . ?
V2 O4 1.843(7) . ?
V2 O5 2.009(6) 5_666 ?
V2 O9 1.756(6) . ?
V2 O10 1.597(7) . ?
V2 O13 2.109(6) . ?
V2 O14 2.286(6) 5_666 ?
V3 V4 3.110(2) . ?
V3 V5 3.106(2) 5_666 ?
V3 O1 1.728(6) . ?
V3 O5 1.987(6) . ?
V3 O6 1.613(7) . ?
V3 O7 1.866(6) 5_666 ?
V3 O13 2.132(6) 5_666 ?
V3 O14 2.268(6) 5_666 ?
V4 V5 3.079(2) 5_666 ?
V4 O1 1.944(6) . ?
V4 O3 1.598(7) . ?
V4 O4 1.799(7) . ?
V4 O8 2.058(6) . ?
V4 O12 1.826(6) . ?
V4 O14 2.339(6) 5_666 ?
V5 V3 3.106(2) 5_666 ?
V5 V4 3.078(2) 5_666 ?
V5 O2 1.595(7) . ?
V5 O7 1.816(6) . ?
V5 O9 1.940(6) 5_666 ?
V5 O11 2.014(6) . ?
V5 O12 1.830(6) 5_666 ?
V5 O14 2.362(6) . ?
N1 C10 1.341(12) . ?
N1 C12 1.372(12) . ?
N2 C1 1.334(14) . ?
N2 C11 1.361(13) . ?
N3 C25 1.337(13) . ?
N3 C35 1.348(12) . ?
N4 C34 1.333(13) . ?
N4 C36 1.370(12) . ?
N5 C13 1.338(12) . ?
N5 C23 1.375(11) . ?
N6 C22 1.328(12) . ?
N6 C24 1.355(11) . ?
O5 V2 2.009(6) 5_666 ?
O7 V3 1.866(6) 5_666 ?
O9 V5 1.940(6) 5_666 ?
O12 V5 1.830(6) 5_666 ?
O13 V3 2.132(6) 5_666 ?
O14 V1 2.069(6) 5_666 ?
O14 V2 2.286(6) 5_666 ?
O14 V3 2.268(6) 5_666 ?
O14 V4 2.338(6) 5_666 ?
C1 C2 1.416(17) . ?
C2 C3 1.314(18) . ?
C3 C4 1.375(18) . ?
C4 C5 1.401(18) . ?
C4 C11 1.459(16) . ?
C5 C6 1.287(17) . ?
C6 C7 1.461(17) . ?
C7 C8 1.384(16) . ?
C7 C12 1.424(15) . ?
C8 C9 1.297(16) . ?
C9 C10 1.385(15) . ?
C11 C12 1.411(14) . ?
C13 C14 1.419(14) . ?
C14 C15 1.334(15) . ?
C15 C16 1.380(14) . ?
C16 C17 1.417(16) . ?
C16 C23 1.411(13) . ?
C17 C18 1.335(17) . ?
C18 C19 1.434(16) . ?
C19 C20 1.420(15) . ?
C19 C24 1.414(14) . ?
C20 C21 1.325(16) . ?
C21 C22 1.393(15) . ?
C23 C24 1.405(12) . ?
C25 C26 1.416(15) . ?
C26 C27 1.333(15) . ?
C27 C28 1.364(14) . ?
C28 C29 1.451(16) . ?
C28 C35 1.416(14) . ?
C29 C30 1.306(16) . ?
C30 C31 1.418(16) . ?
C31 C32 1.398(16) . ?
C31 C36 1.425(14) . ?
C32 C33 1.360(16) . ?
C33 C34 1.418(16) . ?
C35 C36 1.406(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N2 79.9(3) . . ?
N1 Ru1 N5 87.6(3) . . ?
N1 Ru1 N6 95.7(3) . . ?
N3 Ru1 N1 172.8(3) . . ?
N3 Ru1 N2 93.5(3) . . ?
N3 Ru1 N4 80.1(3) . . ?
N3 Ru1 N5 96.0(3) . . ?
N3 Ru1 N6 91.1(3) . . ?
N4 Ru1 N1 97.3(3) . . ?
N4 Ru1 N2 93.7(3) . . ?
N4 Ru1 N5 171.1(3) . . ?
N4 Ru1 N6 92.3(3) . . ?
N5 Ru1 N2 94.5(3) . . ?
N5 Ru1 N6 79.8(3) . . ?
N6 Ru1 N2 173.0(3) . . ?
V3 V1 V4 60.61(5) . . ?
V3 V1 V5 122.75(7) . . ?
V4 V1 V5 172.69(7) . . ?
O5 V1 V3 38.34(19) . . ?
O5 V1 V4 93.4(2) . . ?
O5 V1 V5 92.2(2) . . ?
O5 V1 O13 157.3(3) . . ?
O5 V1 O14 83.2(2) . 5_666 ?
O5 V1 O14 82.7(2) . . ?
O8 V1 V3 85.5(2) . . ?
O8 V1 V4 38.6(2) . . ?
O8 V1 V5 144.2(2) . . ?
O8 V1 O5 101.0(3) . . ?
O8 V1 O11 107.7(3) . . ?
O8 V1 O13 93.3(3) . . ?
O8 V1 O14 87.9(3) . 5_666 ?
O8 V1 O14 164.3(3) . . ?
O11 V1 V3 136.6(2) . . ?
O11 V1 V4 146.2(2) . . ?
O11 V1 V5 36.9(2) . . ?
O11 V1 O5 98.3(3) . . ?
O11 V1 O13 93.9(3) . . ?
O11 V1 O14 86.6(3) . . ?
O11 V1 O14 163.6(3) . 5_666 ?
O13 V1 V3 127.26(18) . . ?
O13 V1 V4 86.87(17) . . ?
O13 V1 V5 86.15(17) . . ?
O13 V1 O14 79.0(2) . . ?
O13 V1 O14 79.9(2) . 5_666 ?
O14 V1 V3 88.33(16) . . ?
O14 V1 V3 47.37(16) 5_666 . ?
O14 V1 V4 49.33(16) 5_666 . ?
O14 V1 V4 126.44(17) . . ?
O14 V1 V5 49.78(16) . . ?
O14 V1 V5 126.94(17) 5_666 . ?
O14 V1 O14 77.3(2) 5_666 . ?
O4 V2 V4 32.1(2) . . ?
O4 V2 O5 152.6(3) . 5_666 ?
O4 V2 O13 86.9(3) . . ?
O4 V2 O14 80.2(2) . 5_666 ?
O5 V2 V4 124.53(19) 5_666 . ?
O5 V2 O13 74.4(2) 5_666 . ?
O5 V2 O14 75.5(2) 5_666 5_666 ?
O9 V2 V4 83.6(2) . . ?
O9 V2 O4 96.5(3) . . ?
O9 V2 O5 92.3(3) . 5_666 ?
O9 V2 O13 154.4(3) . . ?
O9 V2 O14 81.8(3) . 5_666 ?
O10 V2 V4 133.7(3) . . ?
O10 V2 O4 101.7(3) . . ?
O10 V2 O5 100.8(3) . 5_666 ?
O10 V2 O9 105.6(3) . . ?
O10 V2 O13 98.5(3) . . ?
O10 V2 O14 172.0(3) . 5_666 ?
O13 V2 V4 86.10(17) . . ?
O13 V2 O14 73.7(2) . 5_666 ?
O14 V2 V4 49.16(15) 5_666 . ?
V1 V3 V4 59.69(5) . . ?
V1 V3 V5 90.96(6) . 5_666 ?
V5 V3 V4 59.37(5) 5_666 . ?
O1 V3 V1 79.1(2) . . ?
O1 V3 V4 34.3(2) . . ?
O1 V3 V5 83.9(2) . 5_666 ?
O1 V3 O5 95.0(3) . . ?
O1 V3 O7 96.2(3) . 5_666 ?
O1 V3 O13 155.4(3) . 5_666 ?
O1 V3 O14 82.3(3) . 5_666 ?
O5 V3 V1 35.83(18) . . ?
O5 V3 V4 90.38(19) . . ?
O5 V3 V5 124.66(19) . 5_666 ?
O5 V3 O13 74.3(2) . 5_666 ?
O5 V3 O14 75.8(2) . 5_666 ?
O6 V3 V1 136.3(3) . . ?
O6 V3 V4 139.8(3) . . ?
O6 V3 V5 132.5(3) . 5_666 ?
O6 V3 O1 105.8(3) . . ?
O6 V3 O5 101.1(3) . . ?
O6 V3 O7 100.6(3) . 5_666 ?
O6 V3 O13 98.0(3) . 5_666 ?
O6 V3 O14 171.6(3) . 5_666 ?
O7 V3 V1 122.3(2) 5_666 . ?
O7 V3 V4 84.6(2) 5_666 . ?
O7 V3 V5 32.0(2) 5_666 5_666 ?
O7 V3 O5 151.7(3) 5_666 . ?
O7 V3 O13 84.9(3) 5_666 5_666 ?
O7 V3 O14 80.1(2) 5_666 5_666 ?
O13 V3 V1 79.67(17) 5_666 . ?
O13 V3 V4 122.16(17) 5_666 . ?
O13 V3 V5 84.29(17) 5_666 5_666 ?
O13 V3 O14 73.7(2) 5_666 5_666 ?
O14 V3 V1 42.17(15) 5_666 . ?
O14 V3 V4 48.50(15) 5_666 . ?
O14 V3 V5 49.17(15) 5_666 5_666 ?
V1 V4 V3 59.70(5) . . ?
V2 V4 V1 64.93(5) . . ?
V2 V4 V3 93.86(6) . . ?
V2 V4 V5 61.37(5) . 5_666 ?
V5 V4 V1 91.47(6) 5_666 . ?
V5 V4 V3 60.24(5) 5_666 . ?
O1 V4 V1 76.43(19) . . ?
O1 V4 V2 123.8(2) . . ?
O1 V4 V3 30.06(19) . . ?
O1 V4 V5 81.53(19) . 5_666 ?
O1 V4 O8 81.8(3) . . ?
O1 V4 O14 76.2(2) . 5_666 ?
O3 V4 V1 131.6(2) . . ?
O3 V4 V2 136.0(2) . . ?
O3 V4 V3 130.1(2) . . ?
O3 V4 V5 136.4(2) . 5_666 ?
O3 V4 O1 100.1(3) . . ?
O3 V4 O4 103.3(3) . . ?
O3 V4 O8 101.2(3) . . ?
O3 V4 O12 103.8(3) . . ?
O3 V4 O14 173.1(3) . 5_666 ?
O4 V4 V1 81.6(2) . . ?
O4 V4 V2 33.0(2) . . ?
O4 V4 V3 126.2(2) . . ?
O4 V4 V5 87.4(2) . 5_666 ?
O4 V4 O1 155.1(3) . . ?
O4 V4 O8 85.3(3) . . ?
O4 V4 O12 94.2(3) . . ?
O4 V4 O14 79.6(3) . 5_666 ?
O8 V4 V1 30.50(18) . . ?
O8 V4 V2 84.12(18) . . ?
O8 V4 V3 79.10(18) . . ?
O8 V4 V5 121.95(19) . 5_666 ?
O8 V4 O14 72.6(2) . 5_666 ?
O12 V4 V1 124.1(2) . . ?
O12 V4 V2 81.8(2) . . ?
O12 V4 V3 80.7(2) . . ?
O12 V4 V5 32.7(2) . 5_666 ?
O12 V4 O1 88.4(3) . . ?
O12 V4 O8 154.4(3) . . ?
O12 V4 O14 82.1(2) . 5_666 ?
O14 V4 V1 42.15(14) 5_666 . ?
O14 V4 V2 47.70(14) 5_666 . ?
O14 V4 V3 46.57(14) 5_666 . ?
O14 V4 V5 49.41(14) 5_666 5_666 ?
V1 V5 V3 65.15(5) . 5_666 ?
V4 V5 V1 91.57(6) 5_666 . ?
V4 V5 V3 60.39(5) 5_666 5_666 ?
O2 V5 V1 131.1(3) . . ?
O2 V5 V3 135.4(3) . 5_666 ?
O2 V5 V4 137.0(3) . 5_666 ?
O2 V5 O7 102.7(3) . . ?
O2 V5 O9 101.8(3) . 5_666 ?
O2 V5 O11 101.0(3) . . ?
O2 V5 O12 104.4(3) . 5_666 ?
O2 V5 O14 173.9(3) . . ?
O7 V5 V1 81.8(2) . . ?
O7 V5 V3 33.0(2) . 5_666 ?
O7 V5 V4 86.3(2) . 5_666 ?
O7 V5 O9 154.4(3) . 5_666 ?
O7 V5 O11 87.1(3) . . ?
O7 V5 O12 93.0(3) . 5_666 ?
O7 V5 O14 78.6(2) . . ?
O9 V5 V1 76.72(19) 5_666 . ?
O9 V5 V3 122.7(2) 5_666 5_666 ?
O9 V5 V4 80.69(19) 5_666 5_666 ?
O9 V5 O11 81.2(3) 5_666 . ?
O9 V5 O14 76.3(2) 5_666 . ?
O11 V5 V1 30.09(18) . . ?
O11 V5 V3 85.33(19) . 5_666 ?
O11 V5 V4 121.56(19) . 5_666 ?
O11 V5 O14 73.0(2) . . ?
O12 V5 V1 124.1(2) 5_666 . ?
O12 V5 V3 80.7(2) 5_666 5_666 ?
O12 V5 V4 32.6(2) 5_666 5_666 ?
O12 V5 O9 87.8(3) 5_666 5_666 ?
O12 V5 O11 153.9(3) 5_666 . ?
O12 V5 O14 81.4(2) 5_666 . ?
O14 V5 V1 42.94(14) . . ?
O14 V5 V3 46.59(14) . 5_666 ?
O14 V5 V4 48.76(14) . 5_666 ?
C10 N1 Ru1 127.9(7) . . ?
C10 N1 C12 118.2(9) . . ?
C12 N1 Ru1 113.7(6) . . ?
C1 N2 Ru1 128.3(8) . . ?
C1 N2 C11 119.3(10) . . ?
C11 N2 Ru1 112.3(7) . . ?
C25 N3 Ru1 128.3(7) . . ?
C25 N3 C35 117.7(9) . . ?
C35 N3 Ru1 113.9(6) . . ?
C34 N4 Ru1 128.7(7) . . ?
C34 N4 C36 119.3(9) . . ?
C36 N4 Ru1 111.9(6) . . ?
C13 N5 Ru1 127.9(7) . . ?
C13 N5 C23 119.0(8) . . ?
C23 N5 Ru1 113.2(6) . . ?
C22 N6 Ru1 130.2(7) . . ?
C22 N6 C24 116.7(9) . . ?
C24 N6 Ru1 113.1(6) . . ?
V3 O1 V4 115.7(3) . . ?
V4 O4 V2 114.8(3) . . ?
V1 O5 V2 107.2(3) . 5_666 ?
V1 O5 V3 105.8(3) . . ?
V3 O5 V2 106.7(3) . 5_666 ?
V5 O7 V3 115.0(3) . 5_666 ?
V1 O8 V4 110.9(3) . . ?
V2 O9 V5 116.1(3) . 5_666 ?
V1 O11 V5 113.0(3) . . ?
V4 O12 V5 114.7(3) . 5_666 ?
V1 O13 V2 105.4(3) . . ?
V1 O13 V3 106.0(3) . 5_666 ?
V2 O13 V3 98.3(2) . 5_666 ?
V1 O14 V1 102.7(2) 5_666 . ?
V1 O14 V2 98.5(2) 5_666 5_666 ?
V1 O14 V2 90.7(2) . 5_666 ?
V1 O14 V3 90.5(2) 5_666 5_666 ?
V1 O14 V3 99.3(2) . 5_666 ?
V1 O14 V4 167.9(3) . 5_666 ?
V1 O14 V4 88.5(2) 5_666 5_666 ?
V1 O14 V5 169.3(3) 5_666 . ?
V1 O14 V5 87.3(2) . . ?
V2 O14 V4 83.14(19) 5_666 5_666 ?
V2 O14 V5 84.9(2) 5_666 . ?
V3 O14 V2 164.9(3) 5_666 5_666 ?
V3 O14 V4 84.9(2) 5_666 5_666 ?
V3 O14 V5 84.24(19) 5_666 . ?
V4 O14 V5 81.83(19) 5_666 . ?
N2 C1 C2 119.8(12) . . ?
C3 C2 C1 120.5(15) . . ?
C2 C3 C4 124.1(15) . . ?
C3 C4 C5 131.2(14) . . ?
C3 C4 C11 113.5(13) . . ?
C5 C4 C11 115.2(12) . . ?
C6 C5 C4 125.1(15) . . ?
C5 C6 C7 124.1(15) . . ?
C8 C7 C6 130.7(13) . . ?
C8 C7 C12 116.7(11) . . ?
C12 C7 C6 112.7(11) . . ?
C9 C8 C7 122.7(13) . . ?
C8 C9 C10 119.5(12) . . ?
N1 C10 C9 122.4(10) . . ?
N2 C11 C4 122.8(10) . . ?
N2 C11 C12 118.1(10) . . ?
C12 C11 C4 119.2(11) . . ?
N1 C12 C7 120.4(10) . . ?
N1 C12 C11 115.8(9) . . ?
C11 C12 C7 123.7(10) . . ?
N5 C13 C14 121.5(10) . . ?
C15 C14 C13 118.9(11) . . ?
C14 C15 C16 121.9(12) . . ?
C15 C16 C17 125.9(11) . . ?
C15 C16 C23 117.8(10) . . ?
C23 C16 C17 116.3(10) . . ?
C18 C17 C16 122.6(13) . . ?
C17 C18 C19 121.5(13) . . ?
C20 C19 C18 126.0(11) . . ?
C24 C19 C18 118.0(11) . . ?
C24 C19 C20 116.0(10) . . ?
C21 C20 C19 120.0(12) . . ?
C20 C21 C22 120.2(12) . . ?
N6 C22 C21 123.4(11) . . ?
N5 C23 C16 120.9(9) . . ?
N5 C23 C24 116.4(8) . . ?
C24 C23 C16 122.7(9) . . ?
N6 C24 C19 123.7(9) . . ?
N6 C24 C23 117.5(8) . . ?
C23 C24 C19 118.8(9) . . ?
N3 C25 C26 122.6(11) . . ?
C27 C26 C25 118.0(12) . . ?
C26 C27 C28 121.9(12) . . ?
C27 C28 C29 127.7(11) . . ?
C27 C28 C35 117.6(10) . . ?
C35 C28 C29 114.7(10) . . ?
C30 C29 C28 123.6(13) . . ?
C29 C30 C31 122.6(13) . . ?
C30 C31 C36 116.9(11) . . ?
C32 C31 C30 126.9(12) . . ?
C32 C31 C36 116.1(11) . . ?
C33 C32 C31 122.2(13) . . ?
C32 C33 C34 118.4(12) . . ?
N4 C34 C33 121.9(11) . . ?
N3 C35 C28 122.0(9) . . ?
N3 C35 C36 116.1(9) . . ?
C36 C35 C28 121.9(9) . . ?
N4 C36 C31 122.1(9) . . ?
N4 C36 C35 117.9(9) . . ?
C35 C36 C31 120.1(9) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
