#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:21:01 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180035 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/29/7032921.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7032921
loop_
_publ_author_name
'Heussner, Kirsten'
'Peuntinger, Katrin'
'Rockstroh, Nils'
'Rau, Sven'
'Streb, Carsten'
_publ_section_title
;
 Cluster-controlled dimerisation in supramolecular ruthenium
 photosensitizer-polyoxometalate systems.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              330
_journal_page_last               337
_journal_paper_doi               10.1039/c4dt03017f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C58 H48 N12 Ru2, Mo6 O19'
_chemical_formula_sum            'C58 H48 Mo6 N12 O19 Ru2'
_chemical_formula_weight         1994.85
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.388(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.524(5)
_cell_length_b                   18.492(4)
_cell_length_c                   19.764(4)
_cell_measurement_reflns_used    357
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      3.6
_cell_volume                     7891(3)
_computing_cell_refinement       'Kappa Nonius SuperGUI'
_computing_data_collection       'Kappa Nonius SuperGUI'
_computing_data_reduction        'Kappa Nonius SuperGUI'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'Crystal Impact Diamond v3.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31653
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    1.370
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.69
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3888
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0625P)²+8.7709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                6083
_reflns_number_total             8046
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4dt03017f2.cif
_cod_data_source_block           compound_4
_cod_depositor_comments
'Adding full bibliography for 7032920--7032922.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7032921
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
C1 C 0.8676(2) 0.9788(2) 0.0086(2) 0.0410(10) Uani 1 1 d .
C2 C 0.8306(3) 1.0289(3) 0.1039(3) 0.0624(14) Uani 1 1 d .
H2 H 0.8356 1.0762 0.0913 0.075 Uiso 1 1 calc R
C3 C 0.8099(3) 1.0152(3) 0.1591(3) 0.0705(17) Uani 1 1 d .
H3 H 0.8003 1.0533 0.1834 0.085 Uiso 1 1 calc R
C4 C 0.8038(2) 0.9452(3) 0.1779(2) 0.0548(12) Uani 1 1 d .
H4 H 0.7905 0.9351 0.2155 0.066 Uiso 1 1 calc R
C5 C 0.81752(19) 0.8901(2) 0.1401(2) 0.0405(10) Uani 1 1 d .
H5 H 0.8124 0.8426 0.1521 0.049 Uiso 1 1 calc R
C6 C 0.8788(3) 1.0437(3) -0.0163(3) 0.0627(15) Uani 1 1 d .
H6 H 0.8703 1.0867 0.0022 0.075 Uiso 1 1 calc R
C7 C 0.9030(3) 1.0446(3) -0.0695(3) 0.0687(16) Uani 1 1 d .
H7 H 0.9118 1.0884 -0.0864 0.082 Uiso 1 1 calc R
C8 C 0.9139(3) 0.9812(3) -0.0973(3) 0.0649(15) Uani 1 1 d .
H8 H 0.9297 0.9812 -0.1336 0.078 Uiso 1 1 calc R
C9 C 0.9010(2) 0.9169(2) -0.0708(2) 0.0448(11) Uani 1 1 d .
H9 H 0.9082 0.8737 -0.0901 0.054 Uiso 1 1 calc R
C10 C 0.97985(19) 0.7585(2) 0.07164(19) 0.0333(9) Uani 1 1 d .
C11 C 0.9417(2) 0.7183(2) 0.0044(2) 0.0366(9) Uani 1 1 d .
C12 C 0.8461(2) 0.7142(2) -0.0941(2) 0.0394(10) Uani 1 1 d .
H12 H 0.8063 0.7324 -0.1184 0.047 Uiso 1 1 calc R
C13 C 0.8640(2) 0.6557(2) -0.1244(2) 0.0479(11) Uani 1 1 d .
H13 H 0.8369 0.6352 -0.1683 0.057 Uiso 1 1 calc R
C14 C 0.9229(2) 0.6280(2) -0.0879(2) 0.0513(12) Uani 1 1 d .
H14 H 0.9360 0.5882 -0.1068 0.062 Uiso 1 1 calc R
C15 C 0.9620(2) 0.6602(2) -0.0235(2) 0.0452(11) Uani 1 1 d .
H15 H 1.0021 0.6428 0.0011 0.054 Uiso 1 1 calc R
C16 C 1.0428(2) 0.7470(2) 0.1107(2) 0.0426(10) Uani 1 1 d .
H16 H 1.0629 0.7104 0.0967 0.051 Uiso 1 1 calc R
C17 C 1.0753(2) 0.7903(3) 0.1706(2) 0.0486(11) Uani 1 1 d .
H17 H 1.1173 0.7828 0.1977 0.058 Uiso 1 1 calc R
C18 C 1.0449(2) 0.8436(3) 0.1893(2) 0.0447(11) Uani 1 1 d .
H18 H 1.0662 0.8739 0.2289 0.054 Uiso 1 1 calc R
C19 C 0.9820(2) 0.8529(2) 0.1491(2) 0.0445(11) Uani 1 1 d .
H19 H 0.9617 0.8896 0.1628 0.053 Uiso 1 1 calc R
C21 C 0.83741(17) 0.68346(19) 0.12724(18) 0.0261(7) Uani 1 1 d .
C22 C 0.89066(18) 0.66551(19) 0.1873(2) 0.0306(8) Uani 1 1 d .
H22 H 0.9270 0.6915 0.1977 0.037 Uiso 1 1 calc R
C23 C 0.88922(19) 0.6079(2) 0.2321(2) 0.0359(9) Uani 1 1 d .
C24 C 0.9469(2) 0.5868(2) 0.2980(2) 0.0453(10) Uani 1 1 d .
H24A H 0.9596 0.5392 0.2908 0.068 Uiso 1 1 calc R
H24B H 0.9382 0.5874 0.3416 0.068 Uiso 1 1 calc R
H24C H 0.9794 0.6206 0.3036 0.068 Uiso 1 1 calc R
C25 C 0.83339(19) 0.5683(2) 0.2155(2) 0.0368(9) Uani 1 1 d .
C26 C 0.77978(19) 0.5879(2) 0.1568(2) 0.0345(9) Uani 1 1 d .
H26 H 0.7429 0.5632 0.1473 0.041 Uiso 1 1 calc R
C27 C 0.71822(17) 0.8548(2) -0.11204(18) 0.0294(8) Uani 1 1 d .
C28 C 0.8324(2) 0.5049(3) 0.2628(2) 0.0549(12) Uani 1 1 d .
H28A H 0.7925 0.4821 0.2422 0.082 Uiso 1 1 calc R
H28B H 0.8403 0.5215 0.3118 0.082 Uiso 1 1 calc R
H28C H 0.8637 0.4708 0.2646 0.082 Uiso 1 1 calc R
C29 C 0.73357(19) 0.7728(2) -0.0308(2) 0.0341(9) Uani 1 1 d .
C30 C 0.8437(2) 0.9714(2) 0.0674(2) 0.0410(10) Uani 1 1 d .
N1 N 0.87859(15) 0.91451(17) -0.01825(16) 0.0329(7) Uani 1 1 d .
N3 N 0.83808(15) 0.90203(17) 0.08630(16) 0.0341(7) Uani 1 1 d .
N4 N 0.94945(15) 0.81149(17) 0.09201(15) 0.0312(7) Uani 1 1 d .
N5 N 0.76419(14) 0.82519(17) -0.04894(16) 0.0306(7) Uani 1 1 d .
N9 N 0.88342(16) 0.74592(17) -0.03137(16) 0.0331(7) Uani 1 1 d .
N10 N 0.82511(15) 0.73657(16) 0.07264(16) 0.0301(7) Uani 1 1 d .
O1 O -0.1688(2) 0.7930(3) 0.7508(2) 0.0922(14) Uani 1 1 d .
O4 O -0.0791(2) 0.68838(19) 0.75158(19) 0.0721(12) Uani 1 1 d .
O5 O 0.03524(19) 0.68792(17) 0.85351(17) 0.0621(10) Uani 1 1 d .
O6 O 0.0000 0.5737(3) 0.7500 0.100(2) Uani 1 2 d S
O7 O -0.04419(17) 0.78920(17) 0.85423(16) 0.0554(9) Uani 1 1 d .
O8 O 0.03527(17) 0.89021(16) 0.85331(16) 0.0564(9) Uani 1 1 d .
O9 O 0.0000 1.0053(2) 0.7500 0.0711(16) Uani 1 2 d S
O50 O 0.0740(2) 0.78945(18) 0.97147(17) 0.0663(10) Uani 1 1 d .
O51 O -0.11492(18) 0.79013(19) 0.64674(17) 0.0630(10) Uani 1 1 d .
O52 O -0.07823(18) 0.89025(17) 0.75237(17) 0.0602(9) Uani 1 1 d .
O55 O 0.0000 0.7888(2) 0.7500 0.0471(11) Uani 1 2 d S
Mo1 Mo 0.0000 0.91449(3) 0.7500 0.05195(18) Uani 1 2 d S
Mo2 Mo -0.09860(3) 0.78936(3) 0.74855(2) 0.06285(16) Uani 1 1 d .
Mo3 Mo 0.04128(2) 0.78877(2) 0.87818(2) 0.05508(15) Uani 1 1 d .
Mo4 Mo 0.0000 0.66387(3) 0.7500 0.0731(2) Uani 1 2 d S
Ru1 Ru 0.858157(15) 0.824105(16) 0.025760(15) 0.03014(10) Uani 1 1 d .
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'
Mo Mo -1.6832 0.6857 '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_
_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
C6 C1 N1 122.0(3) . .
C6 C1 C30 123.6(4) . .
N1 C1 C30 114.4(3) . .
C3 C2 C30 119.4(4) . .
C3 C2 H2 120.3 . .
C30 C2 H2 120.3 . .
C4 C3 C2 119.6(4) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C3 C4 C5 118.6(4) . .
C3 C4 H4 120.7 . .
C5 C4 H4 120.7 . .
N3 C5 C4 122.9(4) . .
N3 C5 H5 118.6 . .
C4 C5 H5 118.6 . .
C1 C6 C7 119.0(4) . .
C1 C6 H6 120.5 . .
C7 C6 H6 120.5 . .
C8 C7 C6 119.8(4) . .
C8 C7 H7 120.1 . .
C6 C7 H7 120.1 . .
C7 C8 C9 118.9(4) . .
C7 C8 H8 120.5 . .
C9 C8 H8 120.5 . .
N1 C9 C8 122.4(4) . .
N1 C9 H9 118.8 . .
C8 C9 H9 118.8 . .
N4 C10 C16 121.0(4) . .
N4 C10 C11 115.1(4) . .
C16 C10 C11 123.9(4) . .
N9 C11 C15 121.4(4) . .
N9 C11 C10 113.9(3) . .
C15 C11 C10 124.7(4) . .
N9 C12 C13 123.1(4) . .
N9 C12 H12 118.5 . .
C13 C12 H12 118.5 . .
C14 C13 C12 118.6(4) . .
C14 C13 H13 120.7 . .
C12 C13 H13 120.7 . .
C15 C14 C13 119.0(4) . .
C15 C14 H14 120.5 . .
C13 C14 H14 120.5 . .
C14 C15 C11 119.9(5) . .
C14 C15 H15 120.1 . .
C11 C15 H15 120.1 . .
C17 C16 C10 119.6(4) . .
C17 C16 H16 120.2 . .
C10 C16 H16 120.2 . .
C18 C17 C16 119.0(4) . .
C18 C17 H17 120.5 . .
C16 C17 H17 120.5 . .
C17 C18 C19 119.5(4) . .
C17 C18 H18 120.2 . .
C19 C18 H18 120.2 . .
N4 C19 C18 122.8(4) . .
N4 C19 H19 118.6 . .
C18 C19 H19 118.6 . .
C22 C21 N10 132.0(3) . .
C22 C21 C27 120.7(3) . 7_665
N10 C21 C27 107.3(3) . 7_665
C21 C22 C23 119.1(4) . .
C21 C22 H22 120.4 . .
C23 C22 H22 120.4 . .
C22 C23 C25 120.0(4) . .
C22 C23 C24 120.3(4) . .
C25 C23 C24 119.7(3) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 C23 120.6(3) . .
C26 C25 C28 119.5(4) . .
C23 C25 C28 119.9(4) . .
C25 C26 C27 118.9(4) . 7_665
C25 C26 H26 120.5 . .
C27 C26 H26 120.5 7_665 .
C26 C27 N5 130.9(3) 7_665 .
C26 C27 C21 120.6(3) 7_665 7_665
N5 C27 C21 108.5(3) . 7_665
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N10 C29 N5 118.1(3) 7_665 .
N10 C29 C29 122.6(4) 7_665 7_665
N5 C29 C29 119.2(5) . 7_665
N3 C30 C2 121.0(4) . .
N3 C30 C1 114.3(3) . .
C2 C30 C1 124.6(4) . .
C9 N1 C1 117.8(3) . .
C9 N1 Ru1 126.4(3) . .
C1 N1 Ru1 115.8(2) . .
C5 N3 C30 118.4(3) . .
C5 N3 Ru1 125.8(3) . .
C30 N3 Ru1 115.7(2) . .
C19 N4 C10 118.1(4) . .
C19 N4 Ru1 125.9(3) . .
C10 N4 Ru1 115.8(2) . .
C29 N5 C27 102.4(3) . .
C29 N5 Ru1 109.3(2) . .
C27 N5 Ru1 148.3(2) . .
C12 N9 C11 118.0(3) . .
C12 N9 Ru1 126.1(3) . .
C11 N9 Ru1 115.2(2) . .
C29 N10 C21 103.7(3) 7_665 .
C29 N10 Ru1 107.3(2) 7_665 .
C21 N10 Ru1 149.0(3) . .
Mo2 O4 Mo4 116.71(18) . .
Mo3 O5 Mo4 116.79(16) . .
Mo3 O7 Mo2 116.65(14) . .
Mo1 O8 Mo3 116.97(15) . .
Mo2 O51 Mo3 115.84(19) . 2_556
Mo1 O52 Mo2 117.02(16) . .
Mo4 O55 Mo2 90.28(10) . .
Mo4 O55 Mo2 90.28(10) . 2_556
Mo2 O55 Mo2 179.45(19) . 2_556
Mo4 O55 Mo3 90.00(9) . .
Mo2 O55 Mo3 89.802(18) . .
Mo2 O55 Mo3 90.198(18) 2_556 .
Mo4 O55 Mo3 90.00(9) . 2_556
Mo2 O55 Mo3 90.198(18) . 2_556
Mo2 O55 Mo3 89.802(18) 2_556 2_556
Mo3 O55 Mo3 179.99(19) . 2_556
Mo4 O55 Mo1 180.0 . .
Mo2 O55 Mo1 89.72(10) . .
Mo2 O55 Mo1 89.72(10) 2_556 .
Mo3 O55 Mo1 90.00(9) . .
Mo3 O55 Mo1 90.00(9) 2_556 .
O9 Mo1 O52 103.56(10) . .
O9 Mo1 O52 103.56(10) . 2_556
O52 Mo1 O52 152.88(19) . 2_556
O9 Mo1 O8 103.48(9) . 2_556
O52 Mo1 O8 87.57(14) . 2_556
O52 Mo1 O8 86.17(14) 2_556 2_556
O9 Mo1 O8 103.48(9) . .
O52 Mo1 O8 86.17(14) . .
O52 Mo1 O8 87.57(14) 2_556 .
O8 Mo1 O8 153.05(18) 2_556 .
O9 Mo1 O55 180.000(2) . .
O52 Mo1 O55 76.44(10) . .
O52 Mo1 O55 76.44(10) 2_556 .
O8 Mo1 O55 76.52(9) 2_556 .
O8 Mo1 O55 76.52(9) . .
O1 Mo2 O51 104.01(19) . .
O1 Mo2 O4 105.4(2) . .
O51 Mo2 O4 89.16(15) . .
O1 Mo2 O52 101.2(2) . .
O51 Mo2 O52 88.66(14) . .
O4 Mo2 O52 153.06(17) . .
O1 Mo2 O7 101.86(17) . .
O51 Mo2 O7 154.10(16) . .
O4 Mo2 O7 85.33(15) . .
O52 Mo2 O7 85.00(13) . .
O1 Mo2 O55 177.12(18) . .
O51 Mo2 O55 77.99(12) . .
O4 Mo2 O55 76.57(16) . .
O52 Mo2 O55 76.72(14) . .
O7 Mo2 O55 76.11(10) . .
O50 Mo3 O7 104.66(17) . .
O50 Mo3 O5 103.87(15) . .
O7 Mo3 O5 88.63(16) . .
O50 Mo3 O8 103.05(15) . .
O7 Mo3 O8 88.21(15) . .
O5 Mo3 O8 152.81(13) . .
O50 Mo3 O51 101.93(17) . 2_556
O7 Mo3 O51 153.38(13) . 2_556
O5 Mo3 O51 86.16(15) . 2_556
O8 Mo3 O51 84.68(15) . 2_556
O50 Mo3 O55 177.85(14) . .
O7 Mo3 O55 77.44(8) . .
O5 Mo3 O55 76.49(14) . .
O8 Mo3 O55 76.46(13) . .
O51 Mo3 O55 75.96(10) 2_556 .
O6 Mo4 O4 103.61(10) . .
O6 Mo4 O4 103.61(10) . 2_556
O4 Mo4 O4 152.8(2) . 2_556
O6 Mo4 O5 103.32(9) . 2_556
O4 Mo4 O5 87.23(16) . 2_556
O4 Mo4 O5 86.55(16) 2_556 2_556
O6 Mo4 O5 103.32(9) . .
O4 Mo4 O5 86.55(16) . .
O4 Mo4 O5 87.23(16) 2_556 .
O5 Mo4 O5 153.35(19) 2_556 .
O6 Mo4 O55 180.000(1) . .
O4 Mo4 O55 76.39(10) . .
O4 Mo4 O55 76.39(10) 2_556 .
O5 Mo4 O55 76.68(9) 2_556 .
O5 Mo4 O55 76.68(9) . .
N1 Ru1 N4 90.07(12) . .
N1 Ru1 N3 79.58(12) . .
N4 Ru1 N3 97.71(12) . .
N1 Ru1 N9 100.04(12) . .
N4 Ru1 N9 79.17(13) . .
N3 Ru1 N9 176.86(13) . .
N1 Ru1 N5 93.02(12) . .
N4 Ru1 N5 173.08(12) . .
N3 Ru1 N5 88.95(12) . .
N9 Ru1 N5 94.18(12) . .
N1 Ru1 N10 171.74(12) . .
N4 Ru1 N10 96.07(12) . .
N3 Ru1 N10 94.08(11) . .
N9 Ru1 N10 86.58(11) . .
N5 Ru1 N10 81.49(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.363(6) .
C1 N1 1.367(5) .
C1 C30 1.482(5) .
C2 C3 1.384(6) .
C2 C30 1.388(6) .
C2 H2 0.9300 .
C3 C4 1.370(7) .
C3 H3 0.9300 .
C4 C5 1.376(6) .
C4 H4 0.9300 .
C5 N3 1.349(4) .
C5 H5 0.9300 .
C6 C7 1.380(6) .
C6 H6 0.9300 .
C7 C8 1.360(7) .
C7 H7 0.9300 .
C8 C9 1.381(6) .
C8 H8 0.9300 .
C9 N1 1.339(4) .
C9 H9 0.9300 .
C10 N4 1.364(5) .
C10 C16 1.387(6) .
C10 C11 1.476(6) .
C11 N9 1.367(5) .
C11 C15 1.378(5) .
C12 N9 1.336(5) .
C12 C13 1.381(6) .
C12 H12 0.9300 .
C13 C14 1.383(7) .
C13 H13 0.9300 .
C14 C15 1.375(6) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.381(6) .
C16 H16 0.9300 .
C17 C18 1.352(6) .
C17 H17 0.9300 .
C18 C19 1.384(6) .
C18 H18 0.9300 .
C19 N4 1.327(5) .
C19 H19 0.9300 .
C21 C22 1.381(5) .
C21 N10 1.402(4) .
C21 C27 1.411(5) 7_665
C22 C23 1.394(5) .
C22 H22 0.9300 .
C23 C25 1.424(6) .
C23 C24 1.512(6) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C26 1.381(6) .
C25 C28 1.504(5) .
C26 C27 1.394(5) 7_665
C26 H26 0.9300 .
C27 C26 1.394(5) 7_665
C27 N5 1.398(5) .
C27 C21 1.411(5) 7_665
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 N10 1.309(5) 7_665
C29 N5 1.339(5) .
C29 C29 1.429(7) 7_665
C30 N3 1.357(5) .
N1 Ru1 2.028(3) .
N3 Ru1 2.045(3) .
N4 Ru1 2.037(3) .
N5 Ru1 2.115(3) .
N9 Ru1 2.062(3) .
N10 C29 1.309(5) 7_665
N10 Ru1 2.157(3) .
O1 Mo2 1.671(4) .
O4 Mo2 1.918(4) .
O4 Mo4 1.926(4) .
O5 Mo3 1.919(3) .
O5 Mo4 1.930(3) .
O6 Mo4 1.668(5) .
O7 Mo3 1.874(4) .
O7 Mo2 1.969(3) .
O8 Mo1 1.927(3) .
O8 Mo3 1.930(3) .
O9 Mo1 1.680(5) .
O50 Mo3 1.693(3) .
O51 Mo2 1.893(3) .
O51 Mo3 1.980(4) 2_556
O52 Mo1 1.913(4) .
O52 Mo2 1.920(3) .
O55 Mo4 2.310(4) .
O55 Mo2 2.3083(7) .
O55 Mo2 2.3083(7) 2_556
O55 Mo3 2.3253(6) .
O55 Mo3 2.3253(6) 2_556
O55 Mo1 2.325(4) .
Mo1 O52 1.913(4) 2_556
Mo1 O8 1.927(3) 2_556
Mo3 O51 1.980(4) 2_556
Mo4 O4 1.926(4) 2_556
Mo4 O5 1.930(3) 2_556
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.406 -0.095 0.000 1013 308 ' '
2 0.556 -0.056 0.500 1013 308 ' '
