#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:07:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180169 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/65/7106512.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_7106512
loop_
_publ_author_name
'Kirsten Heussner'
'Katrin Peuntinger'
'Nils Rockstroh'
'Leanne C. Nye'
'Ivana Ivanovic-Burmazovic'
'Sven Rau'
_publ_section_title
;
 Solution and solid-state interactions in a supramolecular ruthenium
 photosensitizer-polyoxometalate aggregate
;
_journal_name_full               Chem.Commun.
_journal_page_first              6852
_journal_paper_doi               10.1039/c1cc11859e
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C94 H138 Mo8 N16 O31 Ru2 S5'
_chemical_formula_weight         3118.17
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.43(3)
_cell_angle_beta                 95.969(9)
_cell_angle_gamma                99.74(2)
_cell_formula_units_Z            1
_cell_length_a                   12.2930(12)
_cell_length_b                   16.142(7)
_cell_length_c                   17.387(4)
_cell_measurement_reflns_used    425
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.18
_cell_measurement_theta_min      5.74
_cell_volume                     3375.7(17)
_computing_cell_refinement       'Nonius Kappa DIRAX'
_computing_data_collection       'Nonius Kappa SUPERGUI'
_computing_data_reduction        'Nonius Kappa SUPERGUI'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Kappa Nonius single crystal diffractometer'
_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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            81121
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_T_max  0.8725
_exptl_absorpt_correction_T_min  0.7818
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_recrystallization_method 'dimethyl sulfoxide / diethyl ether'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.841
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         13766
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0492
_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)+(0.0887P)²+7.5299P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1571
_reflns_number_gt                10411
_reflns_number_total             13766
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c1cc11859e.txt
_cod_data_source_block           p-1
_cod_database_code               7106512
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1109(5) 0.3430(3) 0.3572(3) 0.0388(12) Uani 1 1 d . . .
C2 C -0.0074(6) 0.3763(4) 0.4671(4) 0.0493(15) Uani 1 1 d . . .
H2 H 0.0202 0.4002 0.5177 0.059 Uiso 1 1 calc R . .
C3 C 0.0427(5) 0.3266(3) 0.4218(3) 0.0401(13) Uani 1 1 d . . .
H3 H 0.1115 0.3089 0.4361 0.048 Uiso 1 1 calc R . .
C4 C -0.1933(5) 0.3297(4) 0.2901(4) 0.0424(13) Uani 1 1 d . . .
C5 C -0.2612(5) 0.2786(4) 0.1743(4) 0.0454(14) Uani 1 1 d . . .
H5 H -0.2690 0.2492 0.1250 0.055 Uiso 1 1 calc R . .
C6 C -0.3348(5) 0.3225(4) 0.2005(4) 0.0532(16) Uani 1 1 d . . .
H6 H -0.4030 0.3301 0.1731 0.064 Uiso 1 1 calc R . .
C7 C 0.0032(4) 0.0831(3) 0.3158(3) 0.0251(10) Uani 1 1 d . . .
C8 C 0.1183(4) 0.1224(3) 0.3053(3) 0.0254(10) Uani 1 1 d . . .
C9 C 0.2292(4) 0.2402(3) 0.2638(3) 0.0331(11) Uani 1 1 d . . .
H9 H 0.2364 0.2938 0.2425 0.040 Uiso 1 1 calc R . .
C10 C 0.3227(4) 0.2071(3) 0.2827(3) 0.0347(11) Uani 1 1 d . . .
H10 H 0.3929 0.2380 0.2742 0.042 Uiso 1 1 calc R . .
C11 C 0.3169(4) 0.1287(3) 0.3141(3) 0.0303(11) Uani 1 1 d . . .
C12 C 0.2112(4) 0.0873(3) 0.3256(3) 0.0303(11) Uani 1 1 d . . .
H12 H 0.2030 0.0341 0.3478 0.036 Uiso 1 1 calc R . .
C13 C 0.4197(5) 0.0881(4) 0.3347(4) 0.0429(13) Uani 1 1 d . . .
C14 C 0.5276(5) 0.1505(5) 0.3251(5) 0.0618(19) Uani 1 1 d . . .
H14A H 0.5921 0.1235 0.3384 0.093 Uiso 1 1 calc R . .
H14B H 0.5326 0.2009 0.3596 0.093 Uiso 1 1 calc R . .
H14C H 0.5261 0.1664 0.2713 0.093 Uiso 1 1 calc R . .
C15 C 0.4100(7) 0.0095(5) 0.2812(5) 0.070(2) Uani 1 1 d . . .
H15A H 0.4749 -0.0175 0.2934 0.105 Uiso 1 1 calc R . .
H15B H 0.4065 0.0251 0.2273 0.105 Uiso 1 1 calc R . .
H15C H 0.3424 -0.0298 0.2885 0.105 Uiso 1 1 calc R . .
C16 C 0.4246(6) 0.0661(6) 0.4199(4) 0.065(2) Uani 1 1 d . . .
H16A H 0.4900 0.0401 0.4334 0.097 Uiso 1 1 calc R . .
H16B H 0.3574 0.0266 0.4277 0.097 Uiso 1 1 calc R . .
H16C H 0.4297 0.1176 0.4531 0.097 Uiso 1 1 calc R . .
C17 C -0.0248(5) 0.0059(3) 0.3473(3) 0.0341(11) Uani 1 1 d . . .
H17 H 0.0316 -0.0260 0.3614 0.041 Uiso 1 1 calc R . .
C18 C -0.1352(5) -0.0259(3) 0.3584(3) 0.0412(14) Uani 1 1 d . . .
C19 C -0.2128(5) 0.0244(4) 0.3357(4) 0.0443(14) Uani 1 1 d . . .
H19 H -0.2884 0.0063 0.3432 0.053 Uiso 1 1 calc R . .
C20 C -0.1827(4) 0.0995(4) 0.3028(3) 0.0385(12) Uani 1 1 d . . .
H20 H -0.2389 0.1306 0.2860 0.046 Uiso 1 1 calc R . .
C21 C -0.1648(7) -0.1099(4) 0.3937(4) 0.059(2) Uani 1 1 d . . .
C22 C -0.1384(8) -0.1786(4) 0.3387(5) 0.078(3) Uani 1 1 d . . .
H22A H -0.1573 -0.2336 0.3603 0.116 Uiso 1 1 calc R . .
H22B H -0.0591 -0.1675 0.3323 0.116 Uiso 1 1 calc R . .
H22C H -0.1821 -0.1785 0.2882 0.116 Uiso 1 1 calc R . .
C23 C -0.0972(10) -0.1061(5) 0.4737(5) 0.094(3) Uani 1 1 d . . .
H23A H -0.1159 -0.1598 0.4975 0.141 Uiso 1 1 calc R . .
H23B H -0.1149 -0.0607 0.5069 0.141 Uiso 1 1 calc R . .
H23C H -0.0177 -0.0952 0.4678 0.141 Uiso 1 1 calc R . .
C24 C -0.2935(8) -0.1308(5) 0.4007(7) 0.107(4) Uani 1 1 d . . .
H24A H -0.3110 -0.1851 0.4238 0.160 Uiso 1 1 calc R . .
H24B H -0.3349 -0.1336 0.3490 0.160 Uiso 1 1 calc R . .
H24C H -0.3146 -0.0866 0.4335 0.160 Uiso 1 1 calc R . .
C25 C 0.0062(4) 0.2488(3) 0.0813(3) 0.0342(11) Uani 1 1 d . . .
C26 C 0.0595(4) 0.3344(3) 0.1160(3) 0.0349(12) Uani 1 1 d . . .
C27 C 0.0951(5) 0.4236(3) 0.2278(4) 0.0414(13) Uani 1 1 d . . .
H27 H 0.0873 0.4344 0.2809 0.050 Uiso 1 1 calc R . .
C28 C 0.1511(5) 0.4864(4) 0.1883(4) 0.0490(16) Uani 1 1 d . . .
H28 H 0.1829 0.5387 0.2152 0.059 Uiso 1 1 calc R . .
C29 C 0.1621(5) 0.4752(4) 0.1108(4) 0.0474(15) Uani 1 1 d . . .
C30 C 0.1159(5) 0.3966(4) 0.0745(4) 0.0450(14) Uani 1 1 d . . .
H30 H 0.1228 0.3855 0.0213 0.054 Uiso 1 1 calc R . .
C31 C 0.2267(6) 0.5431(4) 0.0642(4) 0.0605(19) Uani 1 1 d . . .
C32 C 0.2664(8) 0.6265(5) 0.1147(6) 0.088(3) Uani 1 1 d . . .
H32A H 0.3070 0.6685 0.0842 0.132 Uiso 1 1 calc R . .
H32B H 0.3153 0.6163 0.1602 0.132 Uiso 1 1 calc R . .
H32C H 0.2018 0.6475 0.1315 0.132 Uiso 1 1 calc R . .
C33 C 0.1460(8) 0.5625(5) -0.0037(5) 0.087(3) Uani 1 1 d . . .
H33A H 0.1847 0.6057 -0.0338 0.131 Uiso 1 1 calc R . .
H33B H 0.0832 0.5829 0.0166 0.131 Uiso 1 1 calc R . .
H33C H 0.1186 0.5111 -0.0370 0.131 Uiso 1 1 calc R . .
C34 C 0.3270(7) 0.5111(5) 0.0383(5) 0.079(3) Uani 1 1 d . . .
H34A H 0.3688 0.5540 0.0093 0.119 Uiso 1 1 calc R . .
H34B H 0.3023 0.4594 0.0051 0.119 Uiso 1 1 calc R . .
H34C H 0.3748 0.4994 0.0838 0.119 Uiso 1 1 calc R . .
C35 C -0.0042(5) 0.2245(4) 0.0039(3) 0.0434(14) Uani 1 1 d . . .
H35 H 0.0260 0.2634 -0.0311 0.052 Uiso 1 1 calc R . .
C36 C -0.0580(6) 0.1440(4) -0.0250(3) 0.0459(14) Uani 1 1 d . . .
C37 C -0.0991(6) 0.0902(4) 0.0292(3) 0.0454(14) Uani 1 1 d . . .
H37 H -0.1368 0.0349 0.0131 0.054 Uiso 1 1 calc R . .
C38 C -0.0853(5) 0.1171(3) 0.1066(3) 0.0397(13) Uani 1 1 d . . .
H38 H -0.1137 0.0788 0.1427 0.048 Uiso 1 1 calc R . .
C39 C -0.0694(8) 0.1167(4) -0.1108(4) 0.064(2) Uani 1 1 d . . .
C40 C -0.1347(8) 0.0271(5) -0.1292(4) 0.075(2) Uani 1 1 d . . .
H40A H -0.1392 0.0127 -0.1849 0.112 Uiso 1 1 calc R . .
H40B H -0.2097 0.0241 -0.1140 0.112 Uiso 1 1 calc R . .
H40C H -0.0968 -0.0127 -0.1005 0.112 Uiso 1 1 calc R . .
C41 C -0.1286(10) 0.1776(6) -0.1573(4) 0.093(3) Uani 1 1 d . . .
H41A H -0.1361 0.1602 -0.2125 0.139 Uiso 1 1 calc R . .
H41B H -0.0852 0.2346 -0.1485 0.139 Uiso 1 1 calc R . .
H41C H -0.2025 0.1770 -0.1406 0.139 Uiso 1 1 calc R . .
C42 C 0.0489(9) 0.1201(5) -0.1356(5) 0.083(3) Uani 1 1 d . . .
H42A H 0.0433 0.1025 -0.1907 0.125 Uiso 1 1 calc R . .
H42B H 0.0879 0.0822 -0.1050 0.125 Uiso 1 1 calc R . .
H42C H 0.0903 0.1777 -0.1268 0.125 Uiso 1 1 calc R . .
C43 C 0.880(2) 0.5551(14) 0.2292(10) 0.256(14) Uani 1 1 d . . .
C44 C 0.6989(15) 0.5997(17) 0.1730(9) 0.221(11) Uani 1 1 d . . .
C45 C 0.8891(11) 0.2783(8) 0.6332(9) 0.126(4) Uani 1 1 d . . .
C46 C 0.750(2) 0.2070(9) 0.5165(11) 0.070(7) Uani 0.50 1 d PU . .
C47 C 0.726(3) 0.171(4) 0.519(2) 0.21(2) Uani 0.50 1 d PU . .
C48 C 0.598(4) 0.738(3) 0.1859(18) 0.21(2) Uani 0.50 1 d PU . .
C49 C 0.4515(16) 0.7717(10) 0.2738(12) 0.085(6) Uani 0.50 1 d P . .
Mo1 Mo 0.47877(4) 0.38841(3) 0.46962(2) 0.02830(12) Uani 1 1 d . . .
Mo2 Mo 0.69933(4) 0.46415(3) 0.58414(3) 0.03105(12) Uani 1 1 d . . .
Mo3 Mo 0.67081(4) 0.55455(3) 0.40758(3) 0.03037(12) Uani 1 1 d . . .
Mo4 Mo 0.44867(4) 0.47106(3) 0.28786(3) 0.03432(13) Uani 1 1 d . . .
N1 N -0.0217(4) 0.3064(3) 0.3532(3) 0.0345(10) Uani 1 1 d . . .
N2 N -0.1045(4) 0.3853(3) 0.4258(3) 0.0451(12) Uani 1 1 d . . .
H43 H -0.1541 0.4137 0.4414 0.08(3) Uiso 1 1 calc R . .
N3 N -0.1720(4) 0.2830(3) 0.2310(3) 0.0366(10) Uani 1 1 d . . .
N4 N -0.2930(4) 0.3544(3) 0.2747(3) 0.0485(13) Uani 1 1 d . . .
H100 H -0.3249 0.3848 0.3059 0.045(18) Uiso 1 1 calc R . .
N5 N -0.0760(3) 0.1309(3) 0.2932(2) 0.0276(9) Uani 1 1 d . . .
N6 N 0.1262(3) 0.1996(2) 0.2743(2) 0.0264(8) Uani 1 1 d . . .
N7 N -0.0333(4) 0.1950(3) 0.1339(3) 0.0321(9) Uani 1 1 d . . .
N8 N 0.0503(4) 0.3459(3) 0.1926(3) 0.0335(10) Uani 1 1 d . . .
O1 O 0.5082(3) 0.4702(2) 0.57331(19) 0.0272(7) Uani 1 1 d . . .
O2 O 0.6396(3) 0.4268(2) 0.4748(2) 0.0310(8) Uani 1 1 d . . .
O3 O 0.6072(3) 0.4805(2) 0.3187(2) 0.0335(8) Uani 1 1 d . . .
O4 O 0.4573(3) 0.3659(2) 0.3689(2) 0.0345(8) Uani 1 1 d . . .
O5 O 0.3089(3) 0.4622(2) 0.3286(2) 0.0365(8) Uani 1 1 d . . .
O6 O 0.4536(3) 0.5673(3) 0.2495(2) 0.0451(10) Uani 1 1 d . . .
O7 O 0.4234(3) 0.3995(3) 0.2104(2) 0.0447(10) Uani 1 1 d . . .
O8 O 0.6728(3) 0.6508(2) 0.3697(2) 0.0427(9) Uani 1 1 d . . .
O9 O 0.8049(3) 0.5358(3) 0.4084(2) 0.0415(9) Uani 1 1 d . . .
O10 O 0.6806(3) 0.3689(2) 0.6239(2) 0.0419(9) Uani 1 1 d . . .
O11 O 0.8374(3) 0.4830(3) 0.5739(2) 0.0425(9) Uani 1 1 d . . .
O12 O 0.3301(3) 0.4141(2) 0.4814(2) 0.0307(7) Uani 1 1 d . . .
O13 O 0.4729(3) 0.2932(2) 0.5080(2) 0.0405(9) Uani 1 1 d . . .
O14 O 0.5926(17) 0.8705(11) 0.2116(14) 0.156(9) Uani 0.50 1 d P . .
O15 O 0.8902(8) 0.6411(4) 0.1118(4) 0.133(3) Uani 1 1 d . . .
O16 O 0.8272(6) 0.1067(4) 0.6141(4) 0.099(2) Uani 1 1 d . . .
S1 S 0.5284(14) 0.8169(9) 0.2095(7) 0.088(4) Uani 0.25 1 d P . .
S2 S 0.5197(16) 0.7856(14) 0.1942(19) 0.198(16) Uani 0.25 1 d P . .
S3 S 0.8455(3) 0.63937(16) 0.18896(15) 0.1050(10) Uani 1 1 d . . .
S4 S 0.7792(2) 0.18741(14) 0.61495(15) 0.0614(6) Uani 0.83 1 d P . .
S5 S 0.840(2) 0.1877(14) 0.5552(14) 0.133(8) Uani 0.17 1 d P . .
Ru1 Ru -0.01994(3) 0.24227(2) 0.24604(2) 0.02707(11) 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'
Mo Mo -1.6832 0.6857 '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'
S S 0.1246 0.1234 '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'
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 C1 N2 110.4(5) . . ?
N1 C1 C4 116.7(5) . . ?
N2 C1 C4 132.9(5) . . ?
N2 C2 C3 106.8(5) . . ?
N1 C3 C2 108.9(5) . . ?
N3 C4 N4 110.7(5) . . ?
N3 C4 C1 116.4(5) . . ?
N4 C4 C1 132.8(6) . . ?
C6 C5 N3 108.9(5) . . ?
C5 C6 N4 107.4(5) . . ?
N5 C7 C17 121.6(4) . . ?
N5 C7 C8 114.3(4) . . ?
C17 C7 C8 124.1(5) . . ?
N6 C8 C12 121.5(4) . . ?
N6 C8 C7 113.9(4) . . ?
C12 C8 C7 124.6(4) . . ?
N6 C9 C10 122.6(5) . . ?
C9 C10 C11 121.1(5) . . ?
C10 C11 C12 116.3(5) . . ?
C10 C11 C13 122.9(5) . . ?
C12 C11 C13 120.8(5) . . ?
C8 C12 C11 121.0(4) . . ?
C15 C13 C16 111.0(6) . . ?
C15 C13 C11 108.2(5) . . ?
C16 C13 C11 109.1(5) . . ?
C15 C13 C14 110.3(6) . . ?
C16 C13 C14 107.7(6) . . ?
C11 C13 C14 110.7(5) . . ?
C7 C17 C18 121.0(5) . . ?
C19 C18 C17 116.0(5) . . ?
C19 C18 C21 123.4(5) . . ?
C17 C18 C21 120.6(6) . . ?
C20 C19 C18 121.5(5) . . ?
N5 C20 C19 122.6(5) . . ?
C18 C21 C22 108.1(5) . . ?
C18 C21 C23 108.5(6) . . ?
C22 C21 C23 111.8(8) . . ?
C18 C21 C24 110.7(7) . . ?
C22 C21 C24 106.9(6) . . ?
C23 C21 C24 110.9(7) . . ?
N7 C25 C35 121.3(5) . . ?
N7 C25 C26 113.7(5) . . ?
C35 C25 C26 124.9(5) . . ?
N8 C26 C30 122.3(5) . . ?
N8 C26 C25 114.0(4) . . ?
C30 C26 C25 123.6(5) . . ?
N8 C27 C28 121.7(6) . . ?
C29 C28 C27 121.7(6) . . ?
C28 C29 C30 116.8(5) . . ?
C28 C29 C31 123.6(6) . . ?
C30 C29 C31 119.6(6) . . ?
C26 C30 C29 120.2(6) . . ?
C34 C31 C33 113.2(8) . . ?
C34 C31 C29 108.9(6) . . ?
C33 C31 C29 107.9(6) . . ?
C34 C31 C32 109.1(7) . . ?
C33 C31 C32 106.8(6) . . ?
C29 C31 C32 110.9(7) . . ?
C25 C35 C36 121.9(5) . . ?
C37 C36 C35 116.1(5) . . ?
C37 C36 C39 121.8(6) . . ?
C35 C36 C39 122.1(5) . . ?
C38 C37 C36 119.9(5) . . ?
N7 C38 C37 123.5(5) . . ?
C36 C39 C41 109.2(6) . . ?
C36 C39 C40 112.9(6) . . ?
C41 C39 C40 108.6(7) . . ?
C36 C39 C42 108.3(7) . . ?
C41 C39 C42 109.2(7) . . ?
C40 C39 C42 108.6(6) . . ?
S4 C45 S5 41.9(6) . . ?
C47 C46 S5 89(5) . . ?
C47 C46 S4 76(5) . . ?
S5 C46 S4 48.9(10) . . ?
C46 C47 S5 66(4) . . ?
C46 C47 S4 84(4) . . ?
S5 C47 S4 49.0(13) . . ?
S2 C48 S1 15.7(13) . . ?
S1 C49 S2 18.8(8) . . ?
O13 Mo1 O4 104.85(18) . . ?
O13 Mo1 O2 101.49(17) . . ?
O4 Mo1 O2 95.77(16) . . ?
O13 Mo1 O12 102.23(17) . . ?
O4 Mo1 O12 96.88(16) . . ?
O2 Mo1 O12 149.17(14) . . ?
O13 Mo1 O1 100.64(16) . . ?
O4 Mo1 O1 154.51(15) . . ?
O2 Mo1 O1 79.20(13) . . ?
O12 Mo1 O1 77.31(14) . . ?
O13 Mo1 O1 174.81(16) . 2_666 ?
O4 Mo1 O1 80.31(14) . 2_666 ?
O2 Mo1 O1 77.22(13) . 2_666 ?
O12 Mo1 O1 77.38(13) . 2_666 ?
O1 Mo1 O1 74.20(14) . 2_666 ?
O13 Mo1 Mo3 90.72(14) . 2_666 ?
O4 Mo1 Mo3 133.63(13) . 2_666 ?
O2 Mo1 Mo3 123.99(10) . 2_666 ?
O12 Mo1 Mo3 36.76(10) . 2_666 ?
O1 Mo1 Mo3 44.79(9) . 2_666 ?
O1 Mo1 Mo3 85.94(8) 2_666 2_666 ?
O13 Mo1 Mo2 91.09(14) . . ?
O4 Mo1 Mo2 131.62(12) . . ?
O2 Mo1 Mo2 35.88(10) . . ?
O12 Mo1 Mo2 124.35(10) . . ?
O1 Mo1 Mo2 47.06(9) . . ?
O1 Mo1 Mo2 84.96(8) 2_666 . ?
Mo3 Mo1 Mo2 90.34(2) 2_666 . ?
O11 Mo2 O10 103.5(2) . . ?
O11 Mo2 O5 102.36(18) . 2_666 ?
O10 Mo2 O5 101.18(18) . 2_666 ?
O11 Mo2 O2 99.12(17) . . ?
O10 Mo2 O2 99.01(17) . . ?
O5 Mo2 O2 146.03(15) 2_666 . ?
O11 Mo2 O1 163.14(16) . . ?
O10 Mo2 O1 92.84(16) . . ?
O5 Mo2 O1 78.28(14) 2_666 . ?
O2 Mo2 O1 73.68(13) . . ?
O11 Mo2 O12 91.89(17) . 2_666 ?
O10 Mo2 O12 163.60(16) . 2_666 ?
O5 Mo2 O12 80.77(14) 2_666 2_666 ?
O2 Mo2 O12 72.47(13) . 2_666 ?
O1 Mo2 O12 71.48(12) . 2_666 ?
O11 Mo2 Mo1 134.08(14) . . ?
O10 Mo2 Mo1 85.53(14) . . ?
O5 Mo2 Mo1 120.19(11) 2_666 . ?
O2 Mo2 Mo1 35.20(10) . . ?
O1 Mo2 Mo1 41.91(8) . . ?
O12 Mo2 Mo1 79.57(9) 2_666 . ?
O8 Mo3 O9 105.1(2) . . ?
O8 Mo3 O3 101.04(18) . . ?
O9 Mo3 O3 97.09(17) . . ?
O8 Mo3 O12 100.24(18) . 2_666 ?
O9 Mo3 O12 99.99(17) . 2_666 ?
O3 Mo3 O12 148.10(15) . 2_666 ?
O8 Mo3 O1 97.51(16) . 2_666 ?
O9 Mo3 O1 157.40(16) . 2_666 ?
O3 Mo3 O1 78.57(14) . 2_666 ?
O12 Mo3 O1 75.31(13) 2_666 2_666 ?
O8 Mo3 O2 168.68(16) . . ?
O9 Mo3 O2 84.72(16) . . ?
O3 Mo3 O2 83.00(14) . . ?
O12 Mo3 O2 72.04(13) 2_666 . ?
O1 Mo3 O2 72.76(12) 2_666 . ?
O8 Mo3 Mo1 87.75(14) . 2_666 ?
O9 Mo3 Mo1 136.63(13) . 2_666 ?
O3 Mo3 Mo1 121.32(11) . 2_666 ?
O12 Mo3 Mo1 36.64(10) 2_666 2_666 ?
O1 Mo3 Mo1 42.77(8) 2_666 2_666 ?
O2 Mo3 Mo1 81.16(9) . 2_666 ?
O7 Mo4 O6 105.5(2) . . ?
O7 Mo4 O5 104.06(18) . . ?
O6 Mo4 O5 99.18(18) . . ?
O7 Mo4 O3 103.77(18) . . ?
O6 Mo4 O3 97.17(18) . . ?
O5 Mo4 O3 142.45(15) . . ?
O7 Mo4 O4 90.10(17) . . ?
O6 Mo4 O4 164.33(17) . . ?
O5 Mo4 O4 78.36(15) . . ?
O3 Mo4 O4 76.88(15) . . ?
C1 N1 C3 106.4(5) . . ?
C1 N1 Ru1 113.6(4) . . ?
C3 N1 Ru1 140.0(4) . . ?
C1 N2 C2 107.5(5) . . ?
C4 N3 C5 106.4(5) . . ?
C4 N3 Ru1 114.9(4) . . ?
C5 N3 Ru1 138.7(4) . . ?
C4 N4 C6 106.5(5) . . ?
C20 N5 C7 117.3(4) . . ?
C20 N5 Ru1 126.5(4) . . ?
C7 N5 Ru1 116.2(3) . . ?
C9 N6 C8 117.5(4) . . ?
C9 N6 Ru1 125.9(3) . . ?
C8 N6 Ru1 116.6(3) . . ?
C38 N7 C25 117.2(5) . . ?
C38 N7 Ru1 125.8(4) . . ?
C25 N7 Ru1 116.8(4) . . ?
C26 N8 C27 117.2(5) . . ?
C26 N8 Ru1 116.4(3) . . ?
C27 N8 Ru1 126.3(4) . . ?
Mo1 O1 Mo3 92.44(12) . 2_666 ?
Mo1 O1 Mo2 91.02(12) . . ?
Mo3 O1 Mo2 161.30(16) 2_666 . ?
Mo1 O1 Mo1 105.80(14) . 2_666 ?
Mo3 O1 Mo1 99.33(13) 2_666 2_666 ?
Mo2 O1 Mo1 97.39(12) . 2_666 ?
Mo1 O2 Mo2 108.92(17) . . ?
Mo1 O2 Mo3 108.03(15) . . ?
Mo2 O2 Mo3 103.46(14) . . ?
Mo3 O3 Mo4 117.46(18) . . ?
Mo1 O4 Mo4 120.15(18) . . ?
Mo2 O5 Mo4 117.30(19) 2_666 . ?
Mo1 O12 Mo3 106.60(16) . 2_666 ?
Mo1 O12 Mo2 110.87(15) . 2_666 ?
Mo3 O12 Mo2 105.20(15) 2_666 2_666 ?
S1 O14 S2 14.9(15) . . ?
S4 O16 S5 49.0(7) . . ?
S2 S1 O14 135(4) . . ?
S2 S1 C49 85(4) . . ?
O14 S1 C49 134.2(17) . . ?
S2 S1 C48 41(3) . . ?
O14 S1 C48 101(2) . . ?
C49 S1 C48 100.9(14) . . ?
S1 S2 C48 123(4) . . ?
S1 S2 O14 30(3) . . ?
C48 S2 O14 100(2) . . ?
S1 S2 C49 76(4) . . ?
C48 S2 C49 117(3) . . ?
O14 S2 C49 103.4(18) . . ?
O15 S3 C43 105.8(6) . . ?
O15 S3 C44 108.2(7) . . ?
C43 S3 C44 96.1(12) . . ?
S5 S4 O16 72.3(11) . . ?
S5 S4 C47 54.9(16) . . ?
O16 S4 C47 92.9(19) . . ?
S5 S4 C46 48.2(14) . . ?
O16 S4 C46 105.2(6) . . ?
C47 S4 C46 20(2) . . ?
S5 S4 C45 73.6(11) . . ?
O16 S4 C45 110.6(5) . . ?
C47 S4 C45 112.9(18) . . ?
C46 S4 C45 93.6(9) . . ?
C46 S5 S4 82.9(17) . . ?
C46 S5 C47 25(3) . . ?
S4 S5 C47 76.1(18) . . ?
C46 S5 O16 119.4(17) . . ?
S4 S5 O16 58.7(9) . . ?
C47 S5 O16 97(3) . . ?
C46 S5 C45 105.1(15) . . ?
S4 S5 C45 64.4(9) . . ?
C47 S5 C45 121(2) . . ?
O16 S5 C45 98.3(13) . . ?
N7 Ru1 N5 96.84(17) . . ?
N7 Ru1 N6 92.51(17) . . ?
N5 Ru1 N6 78.87(16) . . ?
N7 Ru1 N8 78.74(18) . . ?
N5 Ru1 N8 172.70(17) . . ?
N6 Ru1 N8 95.42(16) . . ?
N7 Ru1 N3 93.32(17) . . ?
N5 Ru1 N3 96.75(17) . . ?
N6 Ru1 N3 173.10(17) . . ?
N8 Ru1 N3 89.35(18) . . ?
N7 Ru1 N1 170.06(16) . . ?
N5 Ru1 N1 89.50(17) . . ?
N6 Ru1 N1 96.24(16) . . ?
N8 Ru1 N1 95.68(18) . . ?
N3 Ru1 N1 78.29(17) . . ?
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
C1 N1 1.337(7) . ?
C1 N2 1.338(7) . ?
C1 C4 1.446(8) . ?
C2 N2 1.360(8) . ?
C2 C3 1.363(9) . ?
C3 N1 1.357(7) . ?
C4 N3 1.323(8) . ?
C4 N4 1.357(7) . ?
C5 C6 1.342(9) . ?
C5 N3 1.386(7) . ?
C6 N4 1.382(8) . ?
C7 N5 1.378(6) . ?
C7 C17 1.386(7) . ?
C7 C8 1.483(6) . ?
C8 N6 1.371(6) . ?
C8 C12 1.379(7) . ?
C9 N6 1.357(6) . ?
C9 C10 1.363(7) . ?
C10 C11 1.394(7) . ?
C11 C12 1.395(7) . ?
C11 C13 1.536(7) . ?
C13 C15 1.522(9) . ?
C13 C16 1.536(9) . ?
C13 C14 1.552(9) . ?
C17 C18 1.404(8) . ?
C18 C19 1.391(9) . ?
C18 C21 1.517(8) . ?
C19 C20 1.374(8) . ?
C20 N5 1.353(6) . ?
C21 C22 1.532(9) . ?
C21 C23 1.538(12) . ?
C21 C24 1.580(11) . ?
C25 N7 1.358(6) . ?
C25 C35 1.372(8) . ?
C25 C26 1.498(7) . ?
C26 N8 1.356(7) . ?
C26 C30 1.393(7) . ?
C27 N8 1.372(7) . ?
C27 C28 1.376(8) . ?
C28 C29 1.376(9) . ?
C29 C30 1.395(9) . ?
C29 C31 1.549(8) . ?
C31 C34 1.517(12) . ?
C31 C33 1.539(10) . ?
C31 C32 1.552(11) . ?
C35 C36 1.401(9) . ?
C36 C37 1.385(8) . ?
C36 C39 1.521(8) . ?
C37 C38 1.382(8) . ?
C38 N7 1.352(7) . ?
C39 C41 1.529(11) . ?
C39 C40 1.534(10) . ?
C39 C42 1.553(12) . ?
C43 S3 1.654(13) . ?
C44 S3 1.796(18) . ?
C45 S4 1.810(13) . ?
C45 S5 1.93(3) . ?
C46 C47 0.60(6) . ?
C46 S5 1.33(3) . ?
C46 S4 1.766(18) . ?
C47 S5 1.45(4) . ?
C47 S4 1.72(4) . ?
C48 S2 1.34(6) . ?
C48 S1 1.70(6) . ?
C49 S1 1.65(2) . ?
C49 S2 1.70(3) . ?
Mo1 O13 1.696(4) . ?
Mo1 O4 1.757(4) . ?
Mo1 O2 1.961(4) . ?
Mo1 O12 1.970(4) . ?
Mo1 O1 2.150(3) . ?
Mo1 O1 2.416(3) 2_666 ?
Mo1 Mo3 3.1638(8) 2_666 ?
Mo1 Mo2 3.2187(9) . ?
Mo2 O11 1.702(4) . ?
Mo2 O10 1.702(4) . ?
Mo2 O5 1.909(4) 2_666 ?
Mo2 O2 1.994(3) . ?
Mo2 O1 2.357(3) . ?
Mo2 O12 2.375(4) 2_666 ?
Mo3 O8 1.710(4) . ?
Mo3 O9 1.724(4) . ?
Mo3 O3 1.925(4) . ?
Mo3 O12 1.976(4) 2_666 ?
Mo3 O1 2.231(3) 2_666 ?
Mo3 O2 2.407(4) . ?
Mo3 Mo1 3.1638(8) 2_666 ?
Mo4 O7 1.705(4) . ?
Mo4 O6 1.711(4) . ?
Mo4 O5 1.912(4) . ?
Mo4 O3 1.945(4) . ?
Mo4 O4 2.261(4) . ?
N1 Ru1 2.096(5) . ?
N3 Ru1 2.079(4) . ?
N5 Ru1 2.050(4) . ?
N6 Ru1 2.051(4) . ?
N7 Ru1 2.044(5) . ?
N8 Ru1 2.054(4) . ?
O1 Mo3 2.231(3) 2_666 ?
O1 Mo1 2.416(3) 2_666 ?
O5 Mo2 1.909(4) 2_666 ?
O12 Mo3 1.976(4) 2_666 ?
O12 Mo2 2.375(4) 2_666 ?
O14 S1 1.06(2) . ?
O14 S2 1.51(2) . ?
O15 S3 1.501(6) . ?
O16 S4 1.517(6) . ?
O16 S5 1.69(3) . ?
S1 S2 0.55(2) . ?
S4 S5 1.341(19) . ?
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 0.500 0.000 0.000 561 60 ' '
2 0.239 0.232 0.447 9 1 ' '
3 0.467 0.887 0.411 9 1 ' '
4 0.533 0.113 0.589 9 1 ' '
5 0.761 0.768 0.553 9 1 ' '
