#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:46:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180482 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/51/7215137.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_7215137
loop_
_publ_author_name
'Hashikawa, Akihiro'
'Sawada, Yuki'
'Yamamoto, Yuma'
'Nishio, Masaki'
'Kosaka, Wataru'
'Hayashi, Yoshihito'
'Miyasaka, Hitoshi'
_publ_section_title
;
 Polyoxometalate-based frameworks with a linker of paddlewheel
 diruthenium(ii, iii) complexes
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4852
_journal_paper_doi               10.1039/c3ce40426a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C68 H132 Cl4 Mo12 N O56 P Ru4'
_chemical_formula_sum            'C68 H132 Cl4 Mo12 N O56 P Ru4'
_chemical_formula_weight         3588.11
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 131.399(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   37.856(5)
_cell_length_b                   14.1562(15)
_cell_length_c                   28.440(4)
_cell_measurement_reflns_used    23742
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.03
_cell_volume                     11433(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            55202
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.971
_exptl_absorpt_correction_T_max  0.338
_exptl_absorpt_correction_T_min  0.217
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7032.00
_exptl_crystal_size_max          0.995
_exptl_crystal_size_mid          0.786
_exptl_crystal_size_min          0.550
_refine_diff_density_max         3.710
_refine_diff_density_min         -2.940
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     722
_refine_ls_number_reflns         12725
_refine_ls_number_restraints     347
_refine_ls_R_factor_gt           0.0814
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0460P)²+691.2751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1874
_reflns_number_gt                11840
_reflns_number_total             12727
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c3ce40426a.cif
_cod_data_source_block           Ru2PMo12
_cod_database_code               7215137
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+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
Ru1 Ru -0.21020(3) 0.24479(6) 0.03286(3) 0.02251(17) Uani 1.0 8 d .
Ru2 Ru 0.00837(3) 0.00326(6) 0.04631(4) 0.02453(18) Uani 1.0 8 d .
Mo1 Mo -0.02038(3) 0.31585(5) 0.15155(3) 0.01786(17) Uani 1.0 8 d .
Mo2 Mo -0.09896(3) 0.13523(5) 0.08624(3) 0.01737(16) Uani 1.0 8 d .
Mo3 Mo -0.09211(3) 0.29405(5) 0.18345(3) 0.01743(16) Uani 1.0 8 d .
Mo4 Mo -0.09085(3) -0.03861(5) 0.19087(4) 0.01939(17) Uani 1.0 8 d .
Mo5 Mo -0.01199(3) -0.06076(5) 0.15685(4) 0.01825(17) Uani 1.0 8 d .
Mo6 Mo 0.06359(3) 0.11991(5) 0.19868(3) 0.01779(16) Uani 1.0 8 d .
Cl1 Cl 0.1420(5) 0.8072(9) 0.1709(7) 0.187(5) Uani 1.0 8 d .
Cl2 Cl 0.2258(12) 0.7877(15) 0.3404(16) 0.47(3) Uani 1.0 8 d .
P1 P 0.0000 0.1274(2) 0.2500 0.0143(6) Uani 1.0 4 d .
O1 O -0.2076(3) 0.2299(5) 0.1052(4) 0.0272(15) Uani 1.0 8 d .
O2 O -0.2164(3) 0.1031(5) 0.0205(3) 0.0276(15) Uani 1.0 8 d .
O3 O -0.2055(3) 0.3869(5) 0.0435(3) 0.0261(15) Uani 1.0 8 d .
O4 O -0.2142(3) 0.2615(6) -0.0410(4) 0.0291(15) Uani 1.0 8 d .
O5 O 0.0183(3) -0.1384(5) 0.0554(4) 0.0295(16) Uani 1.0 8 d .
O6 O 0.0763(3) 0.0269(6) 0.0903(4) 0.0332(17) Uani 1.0 8 d .
O7 O -0.0023(3) 0.1435(5) 0.0353(4) 0.0304(16) Uani 1.0 8 d .
O8 O -0.0602(3) -0.0211(6) 0.0000(4) 0.0334(17) Uani 1.0 8 d .
O9 O -0.0370(2) 0.1894(4) 0.1934(3) 0.0155(12) Uani 1.0 8 d .
O10 O -0.0241(2) 0.0650(5) 0.2657(3) 0.0164(12) Uani 1.0 8 d .
O11 O -0.0165(3) 0.4006(5) 0.1141(3) 0.0240(14) Uani 1.0 8 d .
O12 O -0.1454(3) 0.1122(5) 0.0118(3) 0.0246(14) Uani 1.0 8 d .
O13 O -0.1286(3) 0.3779(5) 0.1712(3) 0.0236(14) Uani 1.0 8 d .
O14 O -0.1326(3) -0.1221(5) 0.1517(4) 0.0276(15) Uani 1.0 8 d .
O15 O -0.0309(3) -0.1453(5) 0.1039(4) 0.0272(15) Uani 1.0 8 d .
O16 O 0.0975(3) 0.1463(5) 0.1821(3) 0.0254(14) Uani 1.0 8 d .
O17 O -0.0720(3) 0.2374(5) 0.0801(3) 0.0209(13) Uani 1.0 8 d .
O18 O -0.1288(3) 0.2311(5) 0.1050(3) 0.0214(13) Uani 1.0 8 d .
O19 O -0.0632(3) 0.3663(5) 0.1550(3) 0.0195(13) Uani 1.0 8 d .
O20 O -0.1106(3) 0.0498(5) 0.1316(3) 0.0196(13) Uani 1.0 8 d .
O21 O -0.0472(3) -0.0812(5) 0.1790(3) 0.0222(14) Uani 1.0 8 d .
O22 O -0.0576(3) 0.0456(5) 0.1047(3) 0.0186(12) Uani 1.0 8 d .
O23 O -0.1052(3) 0.0256(5) 0.2332(3) 0.0231(14) Uani 1.0 8 d .
O24 O -0.0430(3) -0.1108(5) 0.2730(3) 0.0216(13) Uani 1.0 8 d .
O25 O 0.0262(3) 0.0181(5) 0.1446(3) 0.0208(13) Uani 1.0 8 d .
O26 O 0.0179(3) 0.2102(5) 0.1574(3) 0.0200(13) Uani 1.0 8 d .
O27 O 0.0947(2) 0.2037(5) 0.2739(3) 0.0186(12) Uani 1.0 8 d .
O28 O 0.0331(3) 0.3355(5) 0.2340(3) 0.0197(13) Uani 1.0 8 d .
N1 N 0.0000 0.6274(11) 0.2500 0.072(4) Uani 1.0 4 d .
C1 C -0.0293(6) 0.5655(10) 0.2555(8) 0.066(4) Uani 1.0 8 d .
H1A H -0.0473 0.5218 0.2192 0.0795 Uiso 1.0 8 calc R
H1B H -0.0076 0.5265 0.2937 0.0795 Uiso 1.0 8 calc R
C2 C -0.0633(7) 0.6116(13) 0.2583(10) 0.085(4) Uani 1.0 8 d .
H2A H -0.0477 0.6660 0.2874 0.1019 Uiso 1.0 8 calc R
H2B H -0.0904 0.6360 0.2162 0.1019 Uiso 1.0 8 calc R
C3 C -0.0808(7) 0.5454(13) 0.2797(10) 0.083(4) Uani 1.0 8 d .
H3A H -0.0889 0.4848 0.2571 0.0994 Uiso 1.0 8 calc R
H3B H -0.0547 0.5326 0.3248 0.0994 Uiso 1.0 8 calc R
C4 C -0.1201(7) 0.5754(16) 0.2713(12) 0.101(5) Uani 1.0 8 d .
H4A H -0.1469 0.5845 0.2260 0.1215 Uiso 1.0 8 calc R
H4B H -0.1128 0.6376 0.2920 0.1215 Uiso 1.0 8 calc R
C5 C -0.1355(8) 0.5070(18) 0.2974(13) 0.108(5) Uani 1.0 8 d .
H5A H -0.1105 0.5029 0.3436 0.1301 Uiso 1.0 8 calc R
H5B H -0.1406 0.4430 0.2798 0.1301 Uiso 1.0 8 calc R
C6 C -0.1828(9) 0.545(3) 0.2788(16) 0.145(8) Uani 1.0 8 d .
H6A H -0.1931 0.5010 0.2944 0.2175 Uiso 1.0 8 calc R
H6B H -0.2073 0.5494 0.2330 0.2175 Uiso 1.0 8 calc R
H6C H -0.1773 0.6073 0.2973 0.2175 Uiso 1.0 8 calc R
C7 C 0.0353(8) 0.6851(12) 0.3151(10) 0.091(6) Uani 1.0 8 d .
H7A H 0.0170 0.7353 0.3149 0.1093 Uiso 1.0 8 calc R
H7B H 0.0592 0.7166 0.3163 0.1093 Uiso 1.0 8 calc R
C8 C 0.0654(6) 0.6180(14) 0.3859(10) 0.074(4) Uani 1.0 8 d .
H8A H 0.0403 0.5940 0.3846 0.0892 Uiso 1.0 8 calc R
H8B H 0.0779 0.5620 0.3801 0.0892 Uiso 1.0 8 calc R
C9 C 0.1048(7) 0.6483(14) 0.4533(11) 0.088(5) Uani 1.0 8 d .
H9A H 0.0965 0.7103 0.4598 0.1058 Uiso 1.0 8 calc R
H9B H 0.1339 0.6569 0.4603 0.1058 Uiso 1.0 8 calc R
C10 C 0.1155(9) 0.5757(17) 0.5047(12) 0.113(6) Uani 1.0 8 d .
H10A H 0.0885 0.5672 0.5025 0.1354 Uiso 1.0 8 calc R
H10B H 0.1271 0.5137 0.5037 0.1354 Uiso 1.0 8 calc R
C11 C 0.1534(11) 0.636(2) 0.5581(14) 0.153(9) Uani 1.0 8 d .
H11A H 0.1415 0.6972 0.5598 0.1831 Uiso 1.0 8 calc R
H11B H 0.1797 0.6470 0.5590 0.1831 Uiso 1.0 8 calc R
C12 C 0.1659(13) 0.566(3) 0.6085(16) 0.197(15) Uani 1.0 8 d .
H12A H 0.1922 0.5908 0.6502 0.2950 Uiso 1.0 8 calc R
H12B H 0.1750 0.5052 0.6026 0.2950 Uiso 1.0 8 calc R
H12C H 0.1386 0.5566 0.6048 0.2950 Uiso 1.0 8 calc R
C17 C -0.2461(4) 0.2287(8) 0.0949(5) 0.030(2) Uani 1.0 8 d .
C18 C -0.2425(5) 0.2131(10) 0.1513(6) 0.041(3) Uani 1.0 8 d .
C19 C -0.2240(6) 0.1099(12) 0.1733(7) 0.059(4) Uani 1.0 8 d .
H19A H -0.2459 0.0661 0.1388 0.0702 Uiso 1.0 8 calc R
H19B H -0.2216 0.0945 0.2089 0.0702 Uiso 1.0 8 calc R
H19C H -0.1929 0.1045 0.1860 0.0702 Uiso 1.0 8 calc R
C20 C -0.2901(6) 0.2220(14) 0.1313(7) 0.062(4) Uani 1.0 8 d .
H20A H -0.3016 0.2868 0.1172 0.0739 Uiso 1.0 8 calc R
H20B H -0.2880 0.2073 0.1668 0.0739 Uiso 1.0 8 calc R
H20C H -0.3119 0.1779 0.0969 0.0739 Uiso 1.0 8 calc R
C21 C -0.2053(6) 0.2778(13) 0.2032(7) 0.061(4) Uani 1.0 8 d .
H21A H -0.2006 0.2647 0.2409 0.0727 Uiso 1.0 8 calc R
H21B H -0.2153 0.3436 0.1904 0.0727 Uiso 1.0 8 calc R
H21C H -0.1757 0.2675 0.2122 0.0727 Uiso 1.0 8 calc R
C22 C -0.2569(4) 0.0655(8) -0.0164(5) 0.0293(19) Uani 1.0 8 d .
C23 C -0.2596(9) -0.0408(19) -0.0167(13) 0.038(4) Uani 0.5000 8 d .
C24 C -0.2516(10) -0.0750(18) 0.0398(12) 0.044(5) Uani 0.5000 8 d .
H24A H -0.2203 -0.1036 0.0697 0.0528 Uiso 0.5000 8 calc R
H24B H -0.2756 -0.1221 0.0267 0.0528 Uiso 0.5000 8 calc R
H24C H -0.2538 -0.0216 0.0597 0.0528 Uiso 0.5000 8 calc R
C25 C -0.3045(12) -0.078(3) -0.0651(17) 0.044(7) Uani 0.5000 8 d .
H25A H -0.3280 -0.0437 -0.0673 0.0658 Uiso 0.5000 8 calc R
H25B H -0.3050 -0.1451 -0.0568 0.0658 Uiso 0.5000 8 calc R
H25C H -0.3117 -0.0717 -0.1050 0.0658 Uiso 0.5000 8 calc R
C25' C -0.3126(13) -0.066(4) -0.0802(16) 0.045(6) Uani 0.5000 8 d .
H25D H -0.3165 -0.1297 -0.0970 0.0542 Uiso 0.5000 8 calc R
H25E H -0.3338 -0.0223 -0.1150 0.0542 Uiso 0.5000 8 calc R
H25F H -0.3200 -0.0676 -0.0532 0.0542 Uiso 0.5000 8 calc R
C26 C -0.2246(10) -0.077(2) -0.0187(15) 0.043(5) Uani 0.5000 8 d .
H26A H -0.1930 -0.0603 0.0202 0.0638 Uiso 0.5000 8 calc R
H26B H -0.2299 -0.0495 -0.0545 0.0638 Uiso 0.5000 8 calc R
H26C H -0.2273 -0.1461 -0.0231 0.0638 Uiso 0.5000 8 calc R
C26' C -0.2173(10) -0.093(2) 0.0078(14) 0.046(6) Uani 0.5000 8 d .
H26D H -0.1929 -0.0511 0.0423 0.0694 Uiso 0.5000 8 calc R
H26E H -0.2056 -0.1216 -0.0110 0.0694 Uiso 0.5000 8 calc R
H26F H -0.2250 -0.1420 0.0238 0.0694 Uiso 0.5000 8 calc R
C27 C -0.2618(9) -0.0341(18) -0.0423(12) 0.035(4) Uani 0.5000 8 d .
C28 C -0.2638(9) -0.0188(19) -0.0992(11) 0.043(5) Uani 0.5000 8 d .
H28A H -0.2369 -0.0504 -0.0903 0.0515 Uiso 0.5000 8 calc R
H28B H -0.2626 0.0490 -0.1052 0.0515 Uiso 0.5000 8 calc R
H28C H -0.2931 -0.0454 -0.1374 0.0515 Uiso 0.5000 8 calc R
C29 C 0.0122(5) -0.1835(8) 0.0123(5) 0.032(2) Uani 1.0 8 d .
C30 C 0.0161(5) -0.2912(8) 0.0162(6) 0.039(3) Uani 1.0 8 d .
C31 C 0.0174(6) -0.3258(9) 0.0681(7) 0.051(3) Uani 1.0 8 d .
H31A H -0.0116 -0.3065 0.0587 0.0614 Uiso 1.0 8 calc R
H31B H 0.0446 -0.2983 0.1082 0.0614 Uiso 1.0 8 calc R
H31C H 0.0199 -0.3949 0.0707 0.0614 Uiso 1.0 8 calc R
C32 C -0.0263(7) -0.3324(10) -0.0471(7) 0.062(4) Uani 1.0 8 d .
H32A H -0.0266 -0.3095 -0.0798 0.0750 Uiso 1.0 8 calc R
H32B H -0.0554 -0.3127 -0.0568 0.0750 Uiso 1.0 8 calc R
H32C H -0.0243 -0.4015 -0.0452 0.0750 Uiso 1.0 8 calc R
C33 C 0.0605(7) -0.3173(11) 0.0293(8) 0.062(4) Uani 1.0 8 d .
H33A H 0.0877 -0.2888 0.0690 0.0742 Uiso 1.0 8 calc R
H33B H 0.0587 -0.2939 -0.0047 0.0742 Uiso 1.0 8 calc R
H33C H 0.0640 -0.3861 0.0320 0.0742 Uiso 1.0 8 calc R
C34 C 0.0882(5) 0.0365(9) 0.0580(6) 0.036(3) Uani 1.0 8 d .
C35 C 0.1377(5) 0.0721(12) 0.0898(6) 0.049(3) Uani 1.0 8 d .
C36 C 0.1647(9) -0.042(3) 0.1152(12) 0.050(5) Uani 0.5000 8 d .
H36A H 0.1516 -0.0812 0.0786 0.0746 Uiso 0.5000 8 calc R
H36B H 0.1587 -0.0713 0.1404 0.0746 Uiso 0.5000 8 calc R
H36C H 0.1988 -0.0349 0.1406 0.0746 Uiso 0.5000 8 calc R
C37 C 0.1401(14) 0.100(3) 0.0426(18) 0.045(7) Uani 0.5000 8 d .
H37A H 0.1239 0.0526 0.0090 0.0680 Uiso 0.5000 8 calc R
H37B H 0.1731 0.1040 0.0620 0.0680 Uiso 0.5000 8 calc R
H37C H 0.1249 0.1614 0.0251 0.0680 Uiso 0.5000 8 calc R
C38 C 0.1587(10) 0.125(3) 0.1447(13) 0.052(5) Uani 0.5000 8 d .
H38A H 0.1534 0.0928 0.1702 0.0785 Uiso 0.5000 8 calc R
H38B H 0.1448 0.1879 0.1335 0.0785 Uiso 0.5000 8 calc R
H38C H 0.1926 0.1299 0.1688 0.0785 Uiso 0.5000 8 calc R
C39 C 0.1750(11) 0.045(3) 0.1575(13) 0.059(6) Uani 0.5000 8 d .
H39A H 0.1617 0.0461 0.1776 0.0888 Uiso 0.5000 8 calc R
H39B H 0.2011 0.0901 0.1787 0.0888 Uiso 0.5000 8 calc R
H39C H 0.1865 -0.0186 0.1606 0.0888 Uiso 0.5000 8 calc R
C40 C 0.1506(14) 0.077(4) 0.0534(18) 0.046(6) Uani 0.5000 8 d .
H40A H 0.1231 0.0945 0.0103 0.0697 Uiso 0.5000 8 calc R
H40B H 0.1622 0.0150 0.0534 0.0697 Uiso 0.5000 8 calc R
H40C H 0.1754 0.1241 0.0712 0.0697 Uiso 0.5000 8 calc R
C41 C 0.1280(11) 0.193(3) 0.0929(15) 0.055(5) Uani 0.5000 8 d .
H41A H 0.1189 0.2013 0.1178 0.0822 Uiso 0.5000 8 calc R
H41B H 0.1028 0.2166 0.0503 0.0822 Uiso 0.5000 8 calc R
H41C H 0.1570 0.2285 0.1122 0.0822 Uiso 0.5000 8 calc R
C45 C 0.1267(4) 0.8546(8) 0.2041(6) 0.032(3) Uani 1.0 8 d .
H45A H 0.1042 0.8144 0.2016 0.0383 Uiso 1.0 8 calc R
H45B H 0.1123 0.9171 0.1855 0.0383 Uiso 1.0 8 calc R
C46 C 0.1780(7) 0.8652(13) 0.2787(9) 0.069(4) Uani 1.0 8 d .
H46A H 0.1683 0.8971 0.2995 0.0822 Uiso 1.0 8 calc R
H46B H 0.1949 0.9142 0.2753 0.0822 Uiso 1.0 8 calc R
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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mo Mo -1.6832 0.6857
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Ru1 Ru1 O1 89.4(2) yes 7_455 .
Ru1 Ru1 O2 89.0(2) yes 7_455 .
Ru1 Ru1 O3 89.8(2) yes 7_455 .
Ru1 Ru1 O4 89.5(3) yes 7_455 .
Ru1 Ru1 O18 176.4(3) yes 7_455 .
O1 Ru1 O2 89.8(4) yes . .
O1 Ru1 O3 90.6(4) yes . .
O1 Ru1 O4 178.7(3) yes . .
O1 Ru1 O18 87.1(4) yes . .
O2 Ru1 O3 178.7(3) yes . .
O2 Ru1 O4 90.9(4) yes . .
O2 Ru1 O18 90.3(3) yes . .
O3 Ru1 O4 88.7(4) yes . .
O3 Ru1 O18 91.0(3) yes . .
O4 Ru1 O18 94.1(4) yes . .
Ru2 Ru2 O5 89.6(3) yes 3_555 .
Ru2 Ru2 O6 89.4(4) yes 3_555 .
Ru2 Ru2 O7 89.2(3) yes 3_555 .
Ru2 Ru2 O8 89.1(3) yes 3_555 .
Ru2 Ru2 O25 177.34(16) yes 3_555 .
O5 Ru2 O6 91.9(4) yes . .
O5 Ru2 O7 178.7(4) yes . .
O5 Ru2 O8 87.9(4) yes . .
O5 Ru2 O25 93.0(4) yes . .
O6 Ru2 O7 88.5(4) yes . .
O6 Ru2 O8 178.5(5) yes . .
O6 Ru2 O25 90.1(4) yes . .
O7 Ru2 O8 91.7(4) yes . .
O7 Ru2 O25 88.2(4) yes . .
O8 Ru2 O25 91.4(4) yes . .
O9 Mo1 O11 172.4(3) yes . .
O9 Mo1 O17 72.2(3) yes . .
O9 Mo1 O19 74.8(3) yes . .
O9 Mo1 O26 79.5(4) yes . .
O9 Mo1 O28 84.9(3) yes . .
O11 Mo1 O17 100.9(3) yes . .
O11 Mo1 O19 102.0(4) yes . .
O11 Mo1 O26 102.9(5) yes . .
O11 Mo1 O28 102.5(4) yes . .
O17 Mo1 O19 88.1(4) yes . .
O17 Mo1 O26 80.5(3) yes . .
O17 Mo1 O28 153.9(3) yes . .
O19 Mo1 O26 154.1(4) yes . .
O19 Mo1 O28 98.0(4) yes . .
O26 Mo1 O28 83.2(3) yes . .
O9 Mo2 O12 171.7(4) yes . .
O9 Mo2 O17 74.7(3) yes . .
O9 Mo2 O18 72.9(3) yes . .
O9 Mo2 O20 79.9(3) yes . .
O9 Mo2 O22 85.7(3) yes . .
O12 Mo2 O17 102.6(4) yes . .
O12 Mo2 O18 99.3(4) yes . .
O12 Mo2 O20 101.7(4) yes . .
O12 Mo2 O22 102.5(4) yes . .
O17 Mo2 O18 86.6(4) yes . .
O17 Mo2 O20 154.1(3) yes . .
O17 Mo2 O22 98.7(4) yes . .
O18 Mo2 O20 80.8(4) yes . .
O18 Mo2 O22 155.8(3) yes . .
O20 Mo2 O22 84.6(4) yes . .
O9 Mo3 O13 171.2(4) yes . .
O9 Mo3 O18 75.7(3) yes . .
O9 Mo3 O19 72.7(3) yes . .
O9 Mo3 O27 85.0(4) yes . 2_555
O9 Mo3 O28 80.4(3) yes . 2_555
O13 Mo3 O18 103.1(3) yes . .
O13 Mo3 O19 98.5(4) yes . .
O13 Mo3 O27 103.8(5) yes . 2_555
O13 Mo3 O28 99.6(3) yes . 2_555
O18 Mo3 O19 86.3(4) yes . .
O18 Mo3 O27 97.7(4) yes . 2_555
O18 Mo3 O28 155.3(4) yes . 2_555
O19 Mo3 O27 155.7(3) yes . 2_555
O19 Mo3 O28 80.7(4) yes . 2_555
O27 Mo3 O28 86.2(3) yes 2_555 2_555
O10 Mo4 O14 168.9(4) yes . .
O10 Mo4 O20 87.1(3) yes . .
O10 Mo4 O21 80.4(3) yes . .
O10 Mo4 O23 73.6(4) yes . .
O10 Mo4 O24 71.3(3) yes . .
O14 Mo4 O20 103.9(4) yes . .
O14 Mo4 O21 101.4(5) yes . .
O14 Mo4 O23 103.0(5) yes . .
O14 Mo4 O24 98.0(3) yes . .
O20 Mo4 O21 86.0(4) yes . .
O20 Mo4 O23 98.5(4) yes . .
O20 Mo4 O24 156.1(4) yes . .
O21 Mo4 O23 153.3(3) yes . .
O21 Mo4 O24 80.4(4) yes . .
O23 Mo4 O24 85.5(4) yes . .
O10 Mo5 O15 172.4(5) yes 2_555 .
O10 Mo5 O21 84.5(3) yes 2_555 .
O10 Mo5 O22 79.3(2) yes 2_555 .
O10 Mo5 O24 75.0(3) yes 2_555 2_555
O10 Mo5 O25 73.5(4) yes 2_555 .
O15 Mo5 O21 102.8(5) yes . .
O15 Mo5 O22 103.0(3) yes . .
O15 Mo5 O24 101.9(4) yes . 2_555
O15 Mo5 O25 99.7(5) yes . .
O21 Mo5 O22 84.6(4) yes . .
O21 Mo5 O24 97.2(4) yes . 2_555
O21 Mo5 O25 155.1(3) yes . .
O22 Mo5 O24 153.9(3) yes . 2_555
O22 Mo5 O25 79.9(4) yes . .
O24 Mo5 O25 88.5(4) yes 2_555 .
O10 Mo6 O16 171.2(3) yes 2_555 .
O10 Mo6 O23 71.9(4) yes 2_555 2_555
O10 Mo6 O25 76.1(4) yes 2_555 .
O10 Mo6 O26 84.8(4) yes 2_555 .
O10 Mo6 O27 80.4(3) yes 2_555 .
O16 Mo6 O23 99.3(4) yes . 2_555
O16 Mo6 O25 103.9(5) yes . .
O16 Mo6 O26 103.9(4) yes . .
O16 Mo6 O27 98.6(4) yes . .
O23 Mo6 O25 88.0(3) yes 2_555 .
O23 Mo6 O26 154.0(5) yes 2_555 .
O23 Mo6 O27 80.3(3) yes 2_555 .
O25 Mo6 O26 97.5(3) yes . .
O25 Mo6 O27 156.0(5) yes . .
O26 Mo6 O27 84.8(3) yes . .
O9 P1 O9 110.0(4) yes . 2_555
O9 P1 O10 109.2(4) yes . .
O9 P1 O10 109.3(5) yes . 2_555
O9 P1 O10 109.3(5) yes 2_555 .
O9 P1 O10 109.2(4) yes 2_555 2_555
O10 P1 O10 109.7(5) yes . 2_555
Ru1 O1 C17 119.4(7) yes . .
Ru1 O2 C22 119.9(7) yes . .
Ru1 O3 C22 118.9(7) yes . 7_455
Ru1 O4 C17 119.0(11) yes . 7_455
Ru2 O5 C29 118.6(8) yes . .
Ru2 O6 C34 119.1(6) yes . .
Ru2 O7 C29 119.6(9) yes . 3_555
Ru2 O8 C34 119.4(12) yes . 3_555
Mo1 O9 Mo2 88.0(3) yes . .
Mo1 O9 Mo3 88.51(19) yes . .
Mo1 O9 P1 125.4(5) yes . .
Mo2 O9 Mo3 90.22(19) yes . .
Mo2 O9 P1 126.2(4) yes . .
Mo3 O9 P1 126.4(6) yes . .
Mo4 O10 Mo5 89.3(3) yes . 2_555
Mo4 O10 Mo6 89.4(3) yes . 2_555
Mo4 O10 P1 124.3(4) yes . .
Mo5 O10 Mo6 89.4(3) yes 2_555 2_555
Mo5 O10 P1 126.8(4) yes 2_555 .
Mo6 O10 P1 126.0(4) yes 2_555 .
Mo1 O17 Mo2 125.0(4) yes . .
Ru1 O18 Mo2 117.6(3) yes . .
Ru1 O18 Mo3 120.7(5) yes . .
Mo2 O18 Mo3 121.1(3) yes . .
Mo1 O19 Mo3 123.9(4) yes . .
Mo2 O20 Mo4 151.2(5) yes . .
Mo4 O21 Mo5 152.3(4) yes . .
Mo2 O22 Mo5 153.8(6) yes . .
Mo4 O23 Mo6 125.2(5) yes . 2_555
Mo4 O24 Mo5 124.3(4) yes . 2_555
Ru2 O25 Mo5 117.8(3) yes . .
Ru2 O25 Mo6 119.7(5) yes . .
Mo5 O25 Mo6 120.9(6) yes . .
Mo1 O26 Mo6 154.2(5) yes . .
Mo3 O27 Mo6 151.4(4) yes 2_555 .
Mo1 O28 Mo3 153.3(4) yes . 2_555
C1 N1 C1 108.6(15) yes . 2_555
C1 N1 C7 106.5(14) yes . .
C1 N1 C7 107.8(11) yes . 2_555
C1 N1 C7 107.8(11) yes 2_555 .
C1 N1 C7 106.5(14) yes 2_555 2_555
C7 N1 C7 119.3(13) yes . 2_555
N1 C1 C2 118.3(13) yes . .
C1 C2 C3 112.3(16) yes . .
C2 C3 C4 116.6(19) yes . .
C3 C4 C5 115(2) yes . .
C4 C5 C6 109(3) yes . .
N1 C7 C8 116.6(13) yes . .
C7 C8 C9 129.2(16) yes . .
C8 C9 C10 114.6(18) yes . .
C9 C10 C11 93(3) yes . .
C10 C11 C12 94(3) yes . .
O1 C17 O4 122.7(14) yes . 7_455
O1 C17 C18 117.6(9) yes . .
O4 C17 C18 119.7(14) yes 7_455 .
C17 C18 C19 105.0(15) yes . .
C17 C18 C20 109.8(11) yes . .
C17 C18 C21 108.4(15) yes . .
C19 C18 C20 109.9(16) yes . .
C19 C18 C21 107.3(10) yes . .
C20 C18 C21 115.8(17) yes . .
O2 C22 O3 122.3(10) yes . 7_455
O2 C22 C23 117.6(12) yes . .
O2 C22 C27 118.4(15) yes . .
O3 C22 C23 118.7(15) yes 7_455 .
O3 C22 C27 117.5(11) yes 7_455 .
C22 C23 C24 111(3) yes . .
C22 C23 C25 115(3) yes . .
C22 C23 C26 107(3) yes . .
C24 C23 C25 101(4) yes . .
C24 C23 C26 112(3) yes . .
C25 C23 C26 112(4) yes . .
C22 C27 C25' 108(3) yes . .
C22 C27 C26' 109.7(17) yes . .
C22 C27 C28 106(2) yes . .
C25' C27 C26' 126(3) yes . .
C25' C27 C28 98(3) yes . .
C26' C27 C28 108(3) yes . .
O5 C29 O7 122.9(10) yes . 3_555
O5 C29 C30 119.1(13) yes . .
O7 C29 C30 118.0(14) yes 3_555 .
C29 C30 C31 109.4(15) yes . .
C29 C30 C32 108.6(9) yes . .
C29 C30 C33 107.5(14) yes . .
C31 C30 C32 110.6(16) yes . .
C31 C30 C33 111.5(13) yes . .
C32 C30 C33 109.2(17) yes . .
O6 C34 O8 122.5(13) yes . 3_555
O6 C34 C35 119.1(11) yes . .
O8 C34 C35 118.3(17) yes 3_555 .
C34 C35 C36 95.4(14) yes . .
C34 C35 C37 110.0(17) yes . .
C34 C35 C38 114(3) yes . .
C34 C35 C39 115(3) yes . .
C34 C35 C40 117.7(17) yes . .
C34 C35 C41 97.8(17) yes . .
C36 C35 C37 104(3) yes . .
C36 C35 C38 106.0(17) yes . .
C37 C35 C38 123(3) yes . .
C39 C35 C40 118(3) yes . .
C39 C35 C41 103(2) yes . .
C40 C35 C41 100(3) yes . .
Cl1 C45 C46 102.9(13) yes . .
Cl2 C46 C45 137.5(15) yes . .
N1 C1 H1A 107.735 no . .
N1 C1 H1B 107.732 no . .
H1A C1 H1B 107.108 no . .
H1A C1 C2 107.751 no . .
H1B C1 C2 107.739 no . .
C1 C2 H2A 109.133 no . .
C1 C2 H2B 109.132 no . .
H2A C2 H2B 107.871 no . .
H2A C2 C3 109.145 no . .
H2B C2 C3 109.144 no . .
C2 C3 H3A 108.156 no . .
C2 C3 H3B 108.160 no . .
H3A C3 H3B 107.320 no . .
H3A C3 C4 108.150 no . .
H3B C3 C4 108.156 no . .
C3 C4 H4A 108.566 no . .
C3 C4 H4B 108.557 no . .
H4A C4 H4B 107.538 no . .
H4A C4 C5 108.551 no . .
H4B C4 C5 108.545 no . .
C4 C5 H5A 109.860 no . .
C4 C5 H5B 109.856 no . .
H5A C5 H5B 108.284 no . .
H5A C5 C6 109.863 no . .
H5B C5 C6 109.853 no . .
C5 C6 H6A 109.476 no . .
C5 C6 H6B 109.487 no . .
C5 C6 H6C 109.483 no . .
H6A C6 H6B 109.466 no . .
H6A C6 H6C 109.449 no . .
H6B C6 H6C 109.465 no . .
N1 C7 H7A 108.129 no . .
N1 C7 H7B 108.133 no . .
H7A C7 H7B 107.310 no . .
H7A C7 C8 108.142 no . .
H7B C7 C8 108.144 no . .
C7 C8 H8A 104.980 no . .
C7 C8 H8B 104.985 no . .
H8A C8 H8B 105.833 no . .
H8A C8 C9 104.971 no . .
H8B C8 C9 104.975 no . .
C8 C9 H9A 108.611 no . .
C8 C9 H9B 108.597 no . .
H9A C9 H9B 107.573 no . .
H9A C9 C10 108.621 no . .
H9B C9 C10 108.608 no . .
C9 C10 H10A 113.088 no . .
C9 C10 H10B 113.098 no . .
H10A C10 H10B 110.472 no . .
H10A C10 C11 113.096 no . .
H10B C10 C11 113.088 no . .
C10 C11 H11A 112.881 no . .
C10 C11 H11B 112.899 no . .
H11A C11 H11B 110.331 no . .
H11A C11 C12 112.866 no . .
H11B C11 C12 112.896 no . .
C11 C12 H12A 109.470 no . .
C11 C12 H12B 109.454 no . .
C11 C12 H12C 109.481 no . .
H12A C12 H12B 109.478 no . .
H12A C12 H12C 109.478 no . .
H12B C12 H12C 109.466 no . .
C18 C19 H19A 109.474 no . .
C18 C19 H19B 109.479 no . .
C18 C19 H19C 109.459 no . .
H19A C19 H19B 109.486 no . .
H19A C19 H19C 109.455 no . .
H19B C19 H19C 109.474 no . .
C18 C20 H20A 109.495 no . .
C18 C20 H20B 109.470 no . .
C18 C20 H20C 109.484 no . .
H20A C20 H20B 109.452 no . .
H20A C20 H20C 109.471 no . .
H20B C20 H20C 109.454 no . .
C18 C21 H21A 109.475 no . .
C18 C21 H21B 109.473 no . .
C18 C21 H21C 109.474 no . .
H21A C21 H21B 109.490 no . .
H21A C21 H21C 109.463 no . .
H21B C21 H21C 109.451 no . .
C23 C24 H24A 109.473 no . .
C23 C24 H24B 109.466 no . .
C23 C24 H24C 109.475 no . .
H24A C24 H24B 109.470 no . .
H24A C24 H24C 109.477 no . .
H24B C24 H24C 109.466 no . .
C23 C25 H25A 109.472 no . .
C23 C25 H25B 109.474 no . .
C23 C25 H25C 109.471 no . .
H25A C25 H25B 109.469 no . .
H25A C25 H25C 109.477 no . .
H25B C25 H25C 109.464 no . .
H25D C25' H25E 109.466 no . .
H25D C25' H25F 109.488 no . .
H25D C25' C27 109.459 no . .
H25E C25' H25F 109.480 no . .
H25E C25' C27 109.470 no . .
H25F C25' C27 109.465 no . .
C23 C26 H26A 109.455 no . .
C23 C26 H26B 109.466 no . .
C23 C26 H26C 109.461 no . .
H26A C26 H26B 109.478 no . .
H26A C26 H26C 109.482 no . .
H26B C26 H26C 109.484 no . .
H26D C26' H26E 109.455 no . .
H26D C26' H26F 109.472 no . .
H26D C26' C27 109.471 no . .
H26E C26' H26F 109.487 no . .
H26E C26' C27 109.478 no . .
H26F C26' C27 109.464 no . .
C27 C28 H28A 109.483 no . .
C27 C28 H28B 109.481 no . .
C27 C28 H28C 109.472 no . .
H28A C28 H28B 109.458 no . .
H28A C28 H28C 109.460 no . .
H28B C28 H28C 109.474 no . .
C30 C31 H31A 109.462 no . .
C30 C31 H31B 109.489 no . .
C30 C31 H31C 109.473 no . .
H31A C31 H31B 109.459 no . .
H31A C31 H31C 109.474 no . .
H31B C31 H31C 109.470 no . .
C30 C32 H32A 109.475 no . .
C30 C32 H32B 109.457 no . .
C30 C32 H32C 109.471 no . .
H32A C32 H32B 109.470 no . .
H32A C32 H32C 109.483 no . .
H32B C32 H32C 109.471 no . .
C30 C33 H33A 109.470 no . .
C30 C33 H33B 109.453 no . .
C30 C33 H33C 109.468 no . .
H33A C33 H33B 109.481 no . .
H33A C33 H33C 109.483 no . .
H33B C33 H33C 109.472 no . .
C35 C36 H36A 109.468 no . .
C35 C36 H36B 109.475 no . .
C35 C36 H36C 109.474 no . .
H36A C36 H36B 109.465 no . .
H36A C36 H36C 109.474 no . .
H36B C36 H36C 109.472 no . .
C35 C37 H37A 109.481 no . .
C35 C37 H37B 109.458 no . .
C35 C37 H37C 109.471 no . .
H37A C37 H37B 109.470 no . .
H37A C37 H37C 109.473 no . .
H37B C37 H37C 109.473 no . .
C35 C38 H38A 109.478 no . .
C35 C38 H38B 109.476 no . .
C35 C38 H38C 109.467 no . .
H38A C38 H38B 109.488 no . .
H38A C38 H38C 109.456 no . .
H38B C38 H38C 109.462 no . .
C35 C39 H39A 109.475 no . .
C35 C39 H39B 109.476 no . .
C35 C39 H39C 109.476 no . .
H39A C39 H39B 109.471 no . .
H39A C39 H39C 109.453 no . .
H39B C39 H39C 109.476 no . .
C35 C40 H40A 109.481 no . .
C35 C40 H40B 109.457 no . .
C35 C40 H40C 109.471 no . .
H40A C40 H40B 109.468 no . .
H40A C40 H40C 109.469 no . .
H40B C40 H40C 109.482 no . .
C35 C41 H41A 109.477 no . .
C35 C41 H41B 109.467 no . .
C35 C41 H41C 109.465 no . .
H41A C41 H41B 109.480 no . .
H41A C41 H41C 109.480 no . .
H41B C41 H41C 109.458 no . .
Cl1 C45 H45A 111.194 no . .
Cl1 C45 H45B 111.211 no . .
H45A C45 H45B 109.099 no . .
H45A C45 C46 111.178 no . .
H45B C45 C46 111.186 no . .
Cl2 C46 H46A 102.760 no . .
Cl2 C46 H46B 102.751 no . .
C45 C46 H46A 102.751 no . .
C45 C46 H46B 102.733 no . .
H46A C46 H46B 105.012 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Ru1 Ru1 2.2686(13) yes 7_455
Ru1 O1 2.005(11) yes .
Ru1 O2 2.023(8) yes .
Ru1 O3 2.024(7) yes .
Ru1 O4 2.020(11) yes .
Ru1 O18 2.321(7) yes .
Ru2 Ru2 2.2673(18) yes 3_555
Ru2 O5 2.026(8) yes .
Ru2 O6 2.010(10) yes .
Ru2 O7 2.009(8) yes .
Ru2 O8 2.017(9) yes .
Ru2 O25 2.410(10) yes .
Mo1 O9 2.452(8) yes .
Mo1 O11 1.676(9) yes .
Mo1 O17 1.982(6) yes .
Mo1 O19 1.833(10) yes .
Mo1 O26 2.010(8) yes .
Mo1 O28 1.843(5) yes .
Mo2 O9 2.434(6) yes .
Mo2 O12 1.661(6) yes .
Mo2 O17 1.846(9) yes .
Mo2 O18 2.048(9) yes .
Mo2 O20 2.018(10) yes .
Mo2 O22 1.802(8) yes .
Mo3 O9 2.418(8) yes .
Mo3 O13 1.672(9) yes .
Mo3 O18 1.898(7) yes .
Mo3 O19 2.017(10) yes .
Mo3 O27 1.809(8) yes 2_555
Mo3 O28 1.978(5) yes 2_555
Mo4 O10 2.439(6) yes .
Mo4 O14 1.675(7) yes .
Mo4 O20 1.817(8) yes .
Mo4 O21 1.985(11) yes .
Mo4 O23 1.854(11) yes .
Mo4 O24 2.045(6) yes .
Mo5 O10 2.430(7) yes 2_555
Mo5 O15 1.669(8) yes .
Mo5 O21 1.837(12) yes .
Mo5 O22 2.016(6) yes .
Mo5 O24 1.824(6) yes 2_555
Mo5 O25 2.032(10) yes .
Mo6 O10 2.421(10) yes 2_555
Mo6 O16 1.677(12) yes .
Mo6 O23 1.995(7) yes 2_555
Mo6 O25 1.889(6) yes .
Mo6 O26 1.823(7) yes .
Mo6 O27 2.009(7) yes .
Cl1 C45 1.55(3) yes .
Cl2 C46 1.83(3) yes .
P1 O9 1.529(6) yes .
P1 O9 1.529(6) yes 2_555
P1 O10 1.535(9) yes .
P1 O10 1.535(9) yes 2_555
O1 C17 1.281(19) yes .
O2 C22 1.267(12) yes .
O3 C22 1.274(14) yes 7_455
O4 C17 1.258(10) yes 7_455
O5 C29 1.261(19) yes .
O6 C34 1.27(3) yes .
O7 C29 1.271(18) yes 3_555
O8 C34 1.256(14) yes 3_555
N1 C1 1.50(3) yes .
N1 C1 1.50(3) yes 2_555
N1 C7 1.62(2) yes .
N1 C7 1.62(2) yes 2_555
C1 C2 1.49(4) yes .
C2 C3 1.49(4) yes .
C3 C4 1.41(5) yes .
C4 C5 1.55(5) yes .
C5 C6 1.59(5) yes .
C7 C8 1.79(3) yes .
C8 C9 1.52(3) yes .
C9 C10 1.60(4) yes .
C10 C11 1.49(4) yes .
C11 C12 1.54(6) yes .
C17 C18 1.54(3) yes .
C18 C19 1.56(2) yes .
C18 C20 1.49(3) yes .
C18 C21 1.500(18) yes .
C22 C23 1.51(3) yes .
C22 C27 1.54(3) yes .
C23 C24 1.50(6) yes .
C23 C25 1.40(4) yes .
C23 C26 1.46(6) yes .
C25' C27 1.53(5) yes .
C26' C27 1.54(4) yes .
C27 C28 1.58(6) yes .
C29 C30 1.527(16) yes .
C30 C31 1.53(3) yes .
C30 C32 1.530(17) yes .
C30 C33 1.51(4) yes .
C34 C35 1.53(3) yes .
C35 C36 1.78(4) yes .
C35 C37 1.46(7) yes .
C35 C38 1.41(4) yes .
C35 C39 1.50(3) yes .
C35 C40 1.41(7) yes .
C35 C41 1.77(4) yes .
C45 C46 1.686(17) yes .
C1 H1A 0.990 no .
C1 H1B 0.990 no .
C2 H2A 0.990 no .
C2 H2B 0.990 no .
C3 H3A 0.990 no .
C3 H3B 0.990 no .
C4 H4A 0.990 no .
C4 H4B 0.990 no .
C5 H5A 0.990 no .
C5 H5B 0.990 no .
C6 H6A 0.980 no .
C6 H6B 0.980 no .
C6 H6C 0.980 no .
C7 H7A 0.990 no .
C7 H7B 0.990 no .
C8 H8A 0.990 no .
C8 H8B 0.990 no .
C9 H9A 0.990 no .
C9 H9B 0.990 no .
C10 H10A 0.990 no .
C10 H10B 0.990 no .
C11 H11A 0.990 no .
C11 H11B 0.990 no .
C12 H12A 0.980 no .
C12 H12B 0.980 no .
C12 H12C 0.980 no .
C19 H19A 0.980 no .
C19 H19B 0.980 no .
C19 H19C 0.980 no .
C20 H20A 0.980 no .
C20 H20B 0.980 no .
C20 H20C 0.980 no .
C21 H21A 0.980 no .
C21 H21B 0.980 no .
C21 H21C 0.980 no .
C24 H24A 0.980 no .
C24 H24B 0.980 no .
C24 H24C 0.980 no .
C25 H25A 0.980 no .
C25 H25B 0.980 no .
C25 H25C 0.980 no .
C25' H25D 0.980 no .
C25' H25E 0.980 no .
C25' H25F 0.980 no .
C26 H26A 0.980 no .
C26 H26B 0.980 no .
C26 H26C 0.980 no .
C26' H26D 0.980 no .
C26' H26E 0.980 no .
C26' H26F 0.980 no .
C28 H28A 0.980 no .
C28 H28B 0.980 no .
C28 H28C 0.980 no .
C31 H31A 0.980 no .
C31 H31B 0.980 no .
C31 H31C 0.980 no .
C32 H32A 0.980 no .
C32 H32B 0.980 no .
C32 H32C 0.980 no .
C33 H33A 0.980 no .
C33 H33B 0.980 no .
C33 H33C 0.980 no .
C36 H36A 0.980 no .
C36 H36B 0.980 no .
C36 H36C 0.980 no .
C37 H37A 0.980 no .
C37 H37B 0.980 no .
C37 H37C 0.980 no .
C38 H38A 0.980 no .
C38 H38B 0.980 no .
C38 H38C 0.980 no .
C39 H39A 0.980 no .
C39 H39B 0.980 no .
C39 H39C 0.980 no .
C40 H40A 0.980 no .
C40 H40B 0.980 no .
C40 H40C 0.980 no .
C41 H41A 0.980 no .
C41 H41B 0.980 no .
C41 H41C 0.980 no .
C45 H45A 0.990 no .
C45 H45B 0.990 no .
C46 H46A 0.990 no .
C46 H46B 0.990 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Ru1 O12 3.441(10) no .
Ru1 O13 3.534(6) no .
Ru2 O15 3.541(11) no .
Mo1 O18 3.584(9) no .
Mo2 O2 3.533(9) no .
Mo2 O19 3.585(7) no .
Mo2 O26 3.598(8) no .
Mo3 O1 3.468(8) no .
Mo3 O17 3.583(10) no .
Mo5 O8 3.575(10) no .
Mo5 O23 3.551(7) no 2_555
Mo6 O7 3.550(9) no .
Mo6 O24 3.572(8) no 2_555
P1 O20 3.381(6) no .
P1 O20 3.381(6) no 2_555
P1 O21 3.349(7) no .
P1 O21 3.349(7) no 2_555
P1 O22 3.354(7) no .
P1 O22 3.354(7) no 2_555
P1 O26 3.335(10) no .
P1 O26 3.335(10) no 2_555
P1 O27 3.355(9) no .
P1 O27 3.355(9) no 2_555
P1 O28 3.348(8) no .
P1 O28 3.348(8) no 2_555
O1 O13 3.072(10) no .
O1 O27 3.286(8) no 2_555
O1 C19 2.93(3) no .
O1 C21 2.81(3) no .
O1 C22 3.511(14) no .
O1 C22 3.475(14) no 7_455
O2 O4 3.599(15) no 7_455
O2 O12 2.860(15) no .
O2 O20 3.141(8) no .
O2 C17 3.471(19) no .
O2 C17 3.506(15) no 7_455
O2 C24 3.07(4) no .
O2 C25 3.59(4) no .
O2 C26 2.72(4) no .
O2 C26' 2.79(3) no .
O2 C28 3.12(3) no .
O3 O13 2.773(8) no .
O3 C17 3.532(18) no .
O3 C17 3.463(15) no 7_455
O3 C24 3.20(3) no 7_455
O3 C25 2.75(5) no 7_455
O3 C25' 2.66(5) no 7_455
O3 C26 3.51(4) no 7_455
O3 C28 3.13(4) no 7_455
O4 O12 2.885(11) no .
O4 C19 3.361(17) no 7_455
O4 C20 2.69(3) no 7_455
O4 C21 3.504(16) no 7_455
O4 C22 3.508(17) no .
O4 C22 3.498(18) no 7_455
O5 O6 3.586(9) no 3_555
O5 O15 2.964(18) no .
O5 C31 2.681(15) no .
O5 C32 3.518(17) no .
O5 C33 3.33(3) no .
O5 C34 3.588(19) no .
O5 C34 3.396(13) no 3_555
O6 O16 2.746(13) no .
O6 C29 3.545(13) no .
O6 C29 3.425(13) no 3_555
O6 C36 3.08(4) no .
O6 C38 2.77(4) no .
O6 C39 2.87(4) no .
O6 C41 3.03(4) no .
O7 O8 3.569(17) no 3_555
O7 O16 3.293(8) no .
O7 O26 3.168(14) no .
O7 C32 2.820(18) no 3_555
O7 C33 2.989(17) no 3_555
O7 C34 3.39(2) no .
O7 C34 3.563(14) no 3_555
O8 O15 2.953(13) no .
O8 O22 3.064(15) no .
O8 C29 3.414(19) no .
O8 C29 3.557(18) no 3_555
O8 C36 3.17(3) no 3_555
O8 C37 2.65(5) no 3_555
O8 C38 3.56(3) no 3_555
O8 C40 2.79(5) no 3_555
O8 C41 3.24(3) no 3_555
O11 C32 3.36(3) no 3_555
O11 C33 3.43(3) no 3_555
O12 C36 3.33(4) no 3_555
O12 C37 3.44(5) no 3_555
O12 C40 3.19(5) no 3_555
O13 C25' 3.34(4) no 7_455
O14 C24 3.45(3) no .
O14 C26' 3.14(3) no .
O15 C37 3.48(3) no 3_555
O16 C38 3.14(5) no .
O16 C41 3.48(6) no .
O17 C33 3.59(3) no 3_555
O20 O27 3.193(11) no 2_555
O21 O21 3.160(8) no 2_555
O22 O26 3.190(10) no .
O28 O28 3.180(15) no 2_555
N1 C2 2.57(4) no 2_555
N1 C8 2.90(2) no 2_555
C1 C8 3.10(2) no .
C1 C8 3.36(4) no 2_555
C2 C7 3.11(4) no .
C2 C7 3.08(5) no 2_555
C9 C12 3.56(5) no .
C29 C34 3.567(19) no 3_555
Cl1 C33 3.523(19) no 1_565
Cl1 C36 3.10(5) no 1_565
Cl2 C11 3.60(5) no 7_566
Cl2 C24 3.45(6) no 2_565
O5 C45 3.433(11) no 1_545
O6 C45 3.449(14) no 1_545
O11 C3 3.490(18) no 2_555
O11 C8 3.59(3) no 2_555
O13 C3 3.32(3) no .
O14 C46 3.38(4) no 2_545
O15 C7 3.41(3) no 2_545
O19 C1 3.594(18) no .
O21 C7 3.329(19) no 2_545
O23 C45 3.410(19) no 2_545
O23 C46 3.41(3) no 2_545
O28 C1 3.281(15) no 2_555
C1 O19 3.594(18) no .
C1 O28 3.281(15) no 2_555
C3 O11 3.490(18) no 2_555
C3 O13 3.32(3) no .
C6 C12 3.23(7) no 3_566
C7 O15 3.41(3) no 2_565
C7 O21 3.329(19) no 2_565
C8 O11 3.59(3) no 2_555
C11 Cl2 3.60(5) no 7_566
C12 C6 3.23(7) no 3_566
C24 Cl2 3.45(6) no 2_545
C33 Cl1 3.523(19) no 1_545
C36 Cl1 3.10(5) no 1_545
C45 O5 3.433(11) no 1_565
C45 O6 3.449(14) no 1_565
C45 O23 3.410(19) no 2_565
C46 O14 3.38(4) no 2_565
C46 O23 3.41(3) no 2_565
Mo1 H32A 3.4816 no 3_555
Mo1 H33B 3.4102 no 3_555
Mo2 H37A 3.4521 no 3_555
Mo4 H26D 3.3501 no .
Cl1 H46A 3.3433 no .
Cl1 H46B 2.6937 no .
Cl2 H45A 3.5895 no .
O1 H19A 3.1974 no .
O1 H19C 2.6562 no .
O1 H21B 3.0784 no .
O1 H21C 2.4796 no .
O1 H28B 3.3271 no 7_455
O2 H24A 3.2881 no .
O2 H24C 2.9060 no .
O2 H26A 2.4797 no .
O2 H26B 2.8349 no .
O2 H26D 2.2834 no .
O2 H26E 3.4022 no .
O2 H26F 3.4925 no .
O2 H28A 3.4676 no .
O2 H28B 2.8551 no .
O3 H24C 2.9395 no 7_455
O3 H25A 2.4207 no 7_455
O3 H25C 2.9705 no 7_455
O3 H25E 2.4536 no 7_455
O3 H25F 2.6842 no 7_455
O3 H26B 3.5205 no 7_455
O3 H28B 2.8575 no 7_455
O3 H28C 3.5160 no 7_455
O4 H19A 3.2268 no 7_455
O4 H20A 2.6866 no 7_455
O4 H20C 2.5097 no 7_455
O4 H21B 3.5185 no 7_455
O4 H28B 3.3643 no .
O5 H31A 2.6638 no .
O5 H31B 2.5291 no .
O5 H32B 3.5036 no .
O5 H33A 3.2003 no .
O6 H36A 3.4396 no .
O6 H36B 2.7939 no .
O6 H38A 2.4035 no .
O6 H38B 3.0348 no .
O6 H39A 2.4632 no .
O6 H39C 3.2840 no .
O6 H41A 2.7629 no .
O6 H41B 3.3209 no .
O7 H32A 2.5467 no 3_555
O7 H32B 3.0172 no 3_555
O7 H33A 3.2872 no 3_555
O7 H33B 2.7188 no 3_555
O8 H36A 2.9730 no 3_555
O8 H36B 3.4452 no 3_555
O8 H37A 2.2932 no 3_555
O8 H37B 3.5773 no 3_555
O8 H37C 2.8531 no 3_555
O8 H40A 2.4326 no 3_555
O8 H40B 3.0788 no 3_555
O8 H41A 3.5805 no 3_555
O8 H41B 3.0424 no 3_555
O11 H32A 2.7135 no 3_555
O11 H32C 3.1944 no 3_555
O11 H33B 2.8168 no 3_555
O11 H33C 3.2637 no 3_555
O12 H20A 3.1285 no 7_455
O12 H26A 3.1349 no .
O12 H26B 3.3236 no .
O12 H26D 3.3762 no .
O12 H28A 3.5242 no .
O12 H28B 3.4675 no .
O12 H36A 2.4616 no 3_555
O12 H36C 3.5319 no 3_555
O12 H37A 2.6635 no 3_555
O12 H37B 3.4576 no 3_555
O12 H40A 3.2206 no 3_555
O12 H40B 2.3491 no 3_555
O13 H21C 3.1234 no .
O13 H25A 3.2434 no 7_455
O13 H25C 3.2485 no 7_455
O13 H25E 2.3979 no 7_455
O13 H28B 3.3687 no 7_455
O13 H28C 3.4023 no 7_455
O14 H24A 2.5091 no .
O14 H26A 2.9456 no .
O14 H26D 2.5517 no .
O14 H26E 3.4834 no .
O14 H26F 2.9538 no .
O15 H31A 2.9389 no .
O15 H31B 3.5231 no .
O15 H37A 3.0786 no 3_555
O15 H37C 2.9856 no 3_555
O15 H40A 2.8745 no 3_555
O15 H41B 3.4456 no 3_555
O16 H19B 3.5994 no 2_555
O16 H19C 3.0897 no 2_555
O16 H21A 3.3948 no 2_555
O16 H21C 2.9958 no 2_555
O16 H32A 3.2676 no 3_555
O16 H38A 2.4731 no .
O16 H38B 2.9550 no .
O16 H39A 2.8874 no .
O16 H41A 2.5609 no .
O17 H33B 2.6278 no 3_555
O20 H26A 3.0207 no .
O20 H26D 2.7814 no .
O22 H37A 2.8207 no 3_555
O22 H40A 3.1717 no 3_555
O23 H19C 2.8590 no .
O26 H32A 2.8129 no 3_555
O26 H33B 3.4662 no 3_555
O27 H19C 3.3901 no 2_555
O27 H21C 2.9642 no 2_555
N1 H1A 2.0340 no 2_555
N1 H1B 2.0340 no 2_555
N1 H2A 2.6903 no .
N1 H2A 2.6903 no 2_555
N1 H2B 2.8808 no .
N1 H2B 2.8808 no 2_555
N1 H7A 2.1416 no 2_555
N1 H7B 2.1416 no 2_555
N1 H8A 3.0797 no .
N1 H8A 3.0797 no 2_555
N1 H8B 2.9693 no .
N1 H8B 2.9693 no 2_555
C1 H1A 2.5613 no 2_555
C1 H1B 2.6063 no 2_555
C1 H3A 2.5575 no .
C1 H3B 2.7457 no .
C1 H7A 2.7920 no .
C1 H7A 3.3520 no 2_555
C1 H7B 3.3371 no .
C1 H7B 2.6389 no 2_555
C1 H8A 2.7923 no .
C1 H8B 3.1656 no .
C1 H8B 2.9783 no 2_555
H1A H1A 2.7591 no 2_555
H1A H1B 2.3392 no 2_555
H1A H2A 2.8222 no .
H1A H2B 2.2565 no .
H1A C3 2.7490 no .
H1A H3A 2.4823 no .
H1A H3B 3.1983 no .
H1A C7 3.3595 no .
H1A C7 2.6632 no 2_555
H1A H7A 3.5876 no 2_555
H1A H7B 2.8675 no 2_555
H1A C8 2.9226 no 2_555
H1A H8A 3.2981 no 2_555
H1A H8B 2.3062 no 2_555
H1B H1B 2.8962 no 2_555
H1B H2A 2.4256 no .
H1B H2B 2.8190 no .
H1B C3 2.5407 no .
H1B H3A 2.5839 no .
H1B H3B 2.4623 no .
H1B C7 2.5964 no .
H1B C7 3.3796 no 2_555
H1B H7A 3.0381 no .
H1B H7B 3.4500 no .
H1B H7B 3.5717 no 2_555
H1B C8 2.5706 no .
H1B H8A 2.1650 no .
H1B H8B 2.5007 no .
C2 H4A 2.6769 no .
C2 H4B 2.6328 no .
C2 H7A 2.9040 no .
C2 H7B 2.6771 no 2_555
C2 H8A 3.1164 no .
H2A H3A 2.8241 no .
H2A H3B 2.2669 no .
H2A C4 2.7750 no .
H2A H4A 3.1321 no .
H2A H4B 2.5818 no .
H2A C7 2.7020 no .
H2A C7 3.2573 no 2_555
H2A H7A 2.2470 no .
H2A H7B 2.7752 no 2_555
H2A C8 3.2857 no .
H2A H8A 2.7574 no .
H2B H3A 2.4189 no .
H2B H3B 2.8262 no .
H2B C4 2.6051 no .
H2B H4A 2.4444 no .
H2B H4B 2.7884 no .
H2B C7 2.8432 no 2_555
H2B H7A 3.3611 no .
H2B H7B 2.2338 no 2_555
H2B H8B 3.2458 no 2_555
C3 H5A 2.7626 no .
C3 H5B 2.6896 no .
C3 H8A 3.5072 no .
H3A H4A 2.2410 no .
H3A H4B 2.7666 no .
H3A C5 2.6806 no .
H3A H5A 3.0718 no .
H3A H5B 2.5019 no .
H3B H4A 2.7662 no .
H3B H4B 2.2795 no .
H3B C5 2.6341 no .
H3B H5A 2.5331 no .
H3B H5B 2.8837 no .
H3B H8A 2.9132 no .
C4 H6A 3.4006 no .
C4 H6B 2.7309 no .
C4 H6C 2.7488 no .
H4A H5A 2.8857 no .
H4A H5B 2.4351 no .
H4A C6 2.6661 no .
H4A H6A 3.5671 no .
H4A H6B 2.4717 no .
H4A H6C 2.9377 no .
H4B H5A 2.3727 no .
H4B H5B 2.8869 no .
H4B C6 2.7521 no .
H4B H6B 3.0384 no .
H4B H6C 2.5812 no .
H5A H6A 2.4375 no .
H5A H6B 2.9162 no .
H5A H6C 2.4300 no .
H5B H6A 2.4247 no .
H5B H6B 2.4428 no .
H5B H6C 2.9160 no .
C7 H7A 2.9020 no 2_555
C7 H7B 3.0480 no 2_555
C7 H9A 3.1331 no .
C7 H9B 3.2790 no .
H7A H7A 3.0007 no 2_555
H7A H7B 2.8437 no 2_555
H7A H8A 2.5300 no .
H7A H8B 3.0205 no .
H7A C9 3.2796 no .
H7A H9A 3.1239 no .
H7B H7B 3.4601 no 2_555
H7B H8A 3.0241 no .
H7B H8B 2.6237 no .
H7B C9 3.1948 no .
H7B H9A 3.3226 no .
H7B H9B 3.1877 no .
C8 H10A 2.9080 no .
C8 H10B 2.9177 no .
H8A H9A 2.4072 no .
H8A H9B 2.8103 no .
H8A C10 2.6414 no .
H8A H10A 2.5737 no .
H8A H10B 2.9739 no .
H8B H9A 2.8165 no .
H8B H9B 2.2589 no .
H8B C10 2.8190 no .
H8B H10A 3.2312 no .
H8B H10B 2.7628 no .
C9 H11A 2.4526 no .
C9 H11B 2.4094 no .
H9A H10A 2.4806 no .
H9A H10B 2.9548 no .
H9A C11 2.3645 no .
H9A H11A 2.1488 no .
H9A H11B 2.6335 no .
H9B H10A 2.9555 no .
H9B H10B 2.4730 no .
H9B C11 2.3772 no .
H9B H11A 2.7096 no .
H9B H11B 2.1149 no .
C10 H12A 3.1158 no .
C10 H12B 2.3509 no .
C10 H12C 2.3788 no .
H10A H11A 2.3968 no .
H10A H11B 2.9050 no .
H10A C12 2.4481 no .
H10A H12A 3.3699 no .
H10A H12B 2.6963 no .
H10A H12C 2.1878 no .
H10B H11A 2.9053 no .
H10B H11B 2.4191 no .
H10B C12 2.4066 no .
H10B H12A 3.3223 no .
H10B H12B 2.1126 no .
H10B H12C 2.6793 no .
H11A H12A 2.4568 no .
H11A H12B 2.9051 no .
H11A H12C 2.4089 no .
H11B H12A 2.4398 no .
H11B H12B 2.4251 no .
H11B H12C 2.9056 no .
C17 H19A 2.6166 no .
C17 H19B 3.3183 no .
C17 H19C 2.6383 no .
C17 H20A 2.6935 no .
C17 H20B 3.3277 no .
C17 H20C 2.6286 no .
C17 H21A 3.3168 no .
C17 H21B 2.6810 no .
C17 H21C 2.6025 no .
C17 H28B 3.1577 no 7_455
C19 H20A 3.3529 no .
C19 H20B 2.6835 no .
C19 H20C 2.6739 no .
C19 H21A 2.6503 no .
C19 H21B 3.3274 no .
C19 H21C 2.6199 no .
C19 H24C 3.2194 no .
C19 H38A 3.3587 no 2_555
C19 H39A 3.3360 no 2_555
H19A C20 2.6917 no .
H19A H20A 3.5876 no .
H19A H20B 2.9737 no .
H19A H20C 2.4954 no .
H19A C21 3.3135 no .
H19A H21A 3.5625 no .
H19A H21C 3.4942 no .
H19A C24 3.3402 no .
H19A H24C 2.4087 no .
H19B C20 2.6989 no .
H19B H20A 3.5974 no .
H19B H20B 2.5134 no .
H19B H20C 2.9703 no .
H19B C21 2.6975 no .
H19B H21A 2.5119 no .
H19B H21B 3.5967 no .
H19B H21C 2.9675 no .
H19B C38 3.1732 no 2_555
H19B H38A 2.5975 no 2_555
H19B H38C 2.9168 no 2_555
H19B C39 3.0272 no 2_555
H19B H39A 2.5193 no 2_555
H19B H39B 2.7481 no 2_555
H19B H39C 3.4030 no 2_555
H19C C20 3.3393 no .
H19C H20B 3.5729 no .
H19C H20C 3.5620 no .
H19C C21 2.6049 no .
H19C H21A 2.8743 no .
H19C H21B 3.5117 no .
H19C H21C 2.3797 no .
H19C H24C 3.2337 no .
H19C H38A 3.3019 no 2_555
H19C H39A 3.3256 no 2_555
C20 H21A 2.7548 no .
C20 H21B 2.7383 no .
C20 H21C 3.3566 no .
H20A C21 2.7372 no .
H20A H21A 3.0508 no .
H20A H21B 2.5792 no .
H20A H28B 3.5386 no 7_455
H20B C21 2.7522 no .
H20B H21A 2.6131 no .
H20B H21B 3.0487 no .
H20C C21 3.3582 no .
C21 H28B 3.2835 no 7_455
H21A C38 3.1946 no 2_555
H21A H38A 3.0880 no 2_555
H21A H38B 2.9034 no 2_555
H21A H38C 3.0516 no 2_555
H21A H39A 3.5495 no 2_555
H21A H39B 3.3779 no 2_555
H21A H41A 3.1747 no 2_555
H21A H41C 3.3656 no 2_555
H21B C28 3.2839 no 7_455
H21B H28B 2.4908 no 7_455
H21B H28C 3.3424 no 7_455
H21C H28B 3.4745 no 7_455
C22 H24A 3.0266 no .
C22 H24B 3.1955 no .
C22 H24C 2.4247 no .
C22 H25A 2.5639 no .
C22 H25B 3.2803 no .
C22 H25C 2.7412 no .
C22 H25D 3.3379 no .
C22 H25E 2.6617 no .
C22 H25F 2.6552 no .
C22 H26A 2.6045 no .
C22 H26B 2.5174 no .
C22 H26C 3.2470 no .
C22 H26D 2.4564 no .
C22 H26E 3.2281 no .
C22 H26F 3.0942 no .
C22 H28A 3.1297 no .
C22 H28B 2.3992 no .
C22 H28C 3.1546 no .
C24 H25A 2.4857 no .
C24 H25B 2.2966 no .
C24 H25C 3.1215 no .
C24 H26A 2.6305 no .
C24 H26B 3.3033 no .
C24 H26C 2.6882 no .
H24A C25 2.9699 no .
H24A H25A 3.3920 no .
H24A H25B 2.8840 no .
H24A C26 2.4375 no .
H24A H26A 2.3133 no .
H24A H26B 3.3899 no .
H24A H26C 2.5416 no .
H24B C25 2.1512 no .
H24B H25A 2.3023 no .
H24B H25B 1.8696 no .
H24B H25C 3.1054 no .
H24B C26 3.0172 no .
H24B H26A 3.3694 no .
H24B H26C 2.9806 no .
H24C C25 2.8118 no .
H24C H25A 2.7578 no .
H24C H25B 3.0492 no .
H24C C26 3.1731 no .
H24C H26A 3.2068 no .
H24C H26C 3.5728 no .
C25 H26A 3.1971 no .
C25 H26B 2.6649 no .
C25 H26C 2.5034 no .
H25A C26 3.2101 no .
H25A H26B 3.4850 no .
H25A H26C 3.4447 no .
H25B C26 2.6476 no .
H25B H26A 3.4562 no .
H25B H26B 3.1108 no .
H25B H26C 2.4171 no .
H25C C26 2.4916 no .
H25C H26A 3.4270 no .
H25C H26B 2.4240 no .
H25C H26C 2.6273 no .
C25' H26D 3.4395 no .
C25' H26E 3.2165 no .
C25' H26F 2.8144 no .
C25' H28A 3.0716 no .
C25' H28B 2.9199 no .
C25' H28C 2.2052 no .
H25D C26' 2.9093 no .
H25D H26E 3.1696 no .
H25D H26F 2.8444 no .
H25D C28 2.5748 no .
H25D H28A 3.1041 no .
H25D H28B 3.3549 no .
H25D H28C 2.2100 no .
H25E C26' 3.5033 no .
H25E C28 2.3805 no .
H25E H28A 3.2742 no .
H25E H28B 2.7162 no .
H25E H28C 2.0479 no .
H25F C26' 3.0567 no .
H25F H26F 2.9029 no .
H25F C28 3.2283 no .
H25F H28C 3.1800 no .
C26 H37B 2.9361 no 3_555
H26A C37 3.4978 no 3_555
H26A H37A 3.2274 no 3_555
H26A H37B 2.9537 no 3_555
H26B H36C 3.5529 no 3_555
H26B C37 3.2641 no 3_555
H26B H37A 3.3038 no 3_555
H26B H37B 2.4204 no 3_555
H26C H37B 2.9641 no 3_555
C26' H28A 2.4390 no .
C26' H28B 3.1599 no .
C26' H28C 3.1717 no .
C26' H40C 3.5297 no 3_555
H26D C28 3.0541 no .
H26D H28A 2.9486 no .
H26D H28B 3.4532 no .
H26E C28 2.4411 no .
H26E H28A 1.9937 no .
H26E H28B 3.1651 no .
H26E H28C 3.0521 no .
H26E C40 3.0847 no 3_555
H26E H40A 3.1330 no 3_555
H26E H40B 3.0077 no 3_555
H26E H40C 2.6128 no 3_555
H26F C28 3.2632 no .
H26F H28A 3.2382 no .
C28 H40B 3.1385 no 3_555
C28 H40C 3.2429 no 3_555
H28A H39B 3.5988 no 3_555
H28A C40 2.7150 no 3_555
H28A H40A 3.3388 no 3_555
H28A H40B 2.3267 no 3_555
H28A H40C 2.2628 no 3_555
H28B H40B 3.1650 no 3_555
C29 H31A 2.6771 no .
C29 H31B 2.6774 no .
C29 H31C 3.3410 no .
C29 H32A 2.6655 no .
C29 H32B 2.6651 no .
C29 H32C 3.3342 no .
C29 H33A 2.6260 no .
C29 H33B 2.6245 no .
C29 H33C 3.3060 no .
C29 H41B 3.4797 no 3_555
C31 H32A 3.3567 no .
C31 H32B 2.7030 no .
C31 H32C 2.7027 no .
C31 H33A 2.6982 no .
C31 H33B 3.3506 no .
C31 H33C 2.7016 no .
H31A C32 2.6988 no .
H31A H32A 3.5908 no .
H31A H32B 2.5206 no .
H31A H32C 2.9833 no .
H31A C33 3.3469 no .
H31A H33A 3.5819 no .
H31A H33C 3.5934 no .
H31A H41B 3.0001 no 3_555
H31B C32 3.3574 no .
H31B H32B 3.5928 no .
H31B H32C 3.5959 no .
H31B C33 2.6956 no .
H31B H33A 2.5169 no .
H31B H33B 3.5874 no .
H31B H33C 2.9813 no .
H31C C32 2.7056 no .
H31C H32A 3.5957 no .
H31C H32B 2.9940 no .
H31C H32C 2.5276 no .
H31C C33 2.7135 no .
H31C H33A 3.0032 no .
H31C H33C 2.5399 no .
C32 H33A 3.3276 no .
C32 H33B 2.6416 no .
C32 H33C 2.6763 no .
C32 H41A 3.2334 no 3_555
C32 H41B 3.2764 no 3_555
H32A C33 2.6419 no .
H32A H33A 3.5355 no .
H32A H33B 2.4306 no .
H32A H33C 2.9375 no .
H32A H41A 3.2775 no 3_555
H32B C33 3.3230 no .
H32B H33B 3.5279 no .
H32B H33C 3.5763 no .
H32B H38B 3.0932 no 3_555
H32B C41 2.7852 no 3_555
H32B H41A 2.4013 no 3_555
H32B H41B 2.3570 no 3_555
H32B H41C 3.2704 no 3_555
H32C C33 2.6876 no .
H32C H33A 3.5863 no .
H32C H33B 2.9545 no .
H32C H33C 2.5172 no .
C34 H36A 2.6500 no .
C34 H36B 2.5835 no .
C34 H36C 3.3256 no .
C34 H37A 2.5111 no .
C34 H37B 3.2846 no .
C34 H37C 2.7660 no .
C34 H38A 2.5488 no .
C34 H38B 2.7774 no .
C34 H38C 3.2922 no .
C34 H39A 2.6111 no .
C34 H39B 3.3518 no .
C34 H39C 2.9354 no .
C34 H40A 2.5757 no .
C34 H40B 2.9080 no .
C34 H40C 3.3091 no .
C34 H41A 2.6597 no .
C34 H41B 2.6495 no .
C34 H41C 3.3537 no .
C36 H37A 2.6673 no .
C36 H37B 2.6986 no .
C36 H37C 3.4625 no .
C36 H38A 2.6706 no .
C36 H38B 3.4528 no .
C36 H38C 2.6843 no .
H36A C37 2.6854 no .
H36A H37A 2.4200 no .
H36A H37B 2.8761 no .
H36A C38 3.3813 no .
H36A H38A 3.5519 no .
H36A H38C 3.5570 no .
H36B C37 3.3929 no .
H36B H37A 3.5024 no .
H36B C38 2.7767 no .
H36B H38A 2.5242 no .
H36B H38C 3.0073 no .
H36C C37 2.8537 no .
H36C H37A 3.0882 no .
H36C H37B 2.6333 no .
H36C C38 2.7661 no .
H36C H38A 2.9722 no .
H36C H38C 2.5271 no .
C37 H38A 3.3177 no .
C37 H38B 2.7678 no .
C37 H38C 2.7521 no .
H37A C38 3.3083 no .
H37B C38 2.7609 no .
H37B H38B 3.0964 no .
H37B H38C 2.6346 no .
H37C C38 2.7784 no .
H37C H38B 2.6710 no .
H37C H38C 3.0997 no .
C39 H40A 3.3165 no .
C39 H40B 2.7018 no .
C39 H40C 2.7078 no .
C39 H41A 2.7381 no .
C39 H41B 3.4120 no .
C39 H41C 2.7761 no .
H39A C40 3.2986 no .
H39A H40B 3.5745 no .
H39A H40C 3.5676 no .
H39A C41 2.7741 no .
H39A H41A 2.5868 no .
H39A H41C 3.1180 no .
H39B C40 2.7148 no .
H39B H40A 3.5977 no .
H39B H40B 3.0094 no .
H39B H40C 2.5654 no .
H39B C41 2.6086 no .
H39B H41A 2.8346 no .
H39B H41B 3.5237 no .
H39B H41C 2.4545 no .
H39C C40 2.7345 no .
H39C H40B 2.5805 no .
H39C H40C 3.0500 no .
H39C C41 3.4564 no .
C40 H41A 3.2878 no .
C40 H41B 2.6434 no .
C40 H41C 2.6330 no .
H40A C41 2.6301 no .
H40A H41A 3.5076 no .
H40A H41B 2.4551 no .
H40A H41C 2.9536 no .
H40B C41 3.3498 no .
H40B H41B 3.5995 no .
H40B H41C 3.5237 no .
H40C C41 2.4525 no .
H40C H41A 3.3587 no .
H40C H41B 2.7317 no .
H40C H41C 2.2591 no .
H45A H46A 2.4651 no .
H45A H46B 2.9438 no .
H45B H46A 2.4489 no .
H45B H46B 2.3968 no .
Ru2 H45B 3.4691 no 1_545
Mo1 H1B 3.2030 no 2_555
Mo3 H1A 3.4675 no .
Mo3 H3A 3.3716 no .
Mo4 H46A 3.2483 no 2_545
Mo5 H7A 3.0354 no 2_545
Mo6 H45B 3.5619 no 1_545
Cl1 H4B 3.1054 no 2_555
Cl1 H6C 3.0018 no 2_555
Cl1 H20A 3.3614 no 5_555
Cl1 H20B 3.0752 no 5_555
Cl1 H31B 3.2100 no 1_565
Cl1 H33A 2.5673 no 1_565
Cl1 H36A 3.2843 no 1_565
Cl1 H36B 2.1989 no 1_565
Cl1 H36C 3.5799 no 1_565
Cl1 H39A 3.4423 no 1_565
Cl1 H39C 3.1099 no 1_565
Cl2 H11B 2.8816 no 7_566
Cl2 H12A 3.4021 no 7_566
Cl2 H24A 3.1064 no 2_565
Cl2 H24B 3.1676 no 2_565
Cl2 H24C 3.5360 no 2_565
O5 H45A 3.2299 no 1_545
O5 H45B 3.0917 no 1_545
O6 H45B 2.5932 no 1_545
O11 H1B 2.7807 no 2_555
O11 H3A 3.3808 no 2_555
O11 H3B 2.7532 no 2_555
O11 H8A 2.8898 no 2_555
O11 H8B 3.3423 no 2_555
O11 H10A 3.4690 no 2_555
O11 H10B 3.5742 no 2_555
O13 H1A 3.1492 no .
O13 H3A 2.3816 no .
O13 H4A 3.5916 no .
O13 H5B 3.5310 no .
O14 H7B 3.2256 no 2_545
O14 H46A 2.5110 no 2_545
O15 H7A 2.6182 no 2_545
O15 H9A 2.7707 no 2_545
O16 H45B 3.2826 no 1_545
O19 H1A 2.6636 no .
O19 H1B 3.0472 no 2_555
O19 H8B 2.8714 no 2_555
O21 H7A 2.7970 no 2_545
O21 H7B 2.9161 no 2_545
O23 H45A 3.5034 no 2_545
O23 H45B 2.9302 no 2_545
O23 H46A 2.6335 no 2_545
O24 H2A 3.2060 no 1_545
O24 H7A 2.7832 no 1_545
O24 H7B 3.2759 no 2_545
O24 H45A 3.0349 no 2_545
O24 H45B 3.5375 no 2_545
O25 H45B 2.9977 no 1_545
O28 H1A 2.8402 no 2_555
O28 H1B 2.8026 no 2_555
O28 H3A 2.8807 no 2_555
H1A Mo3 3.4675 no .
H1A O13 3.1492 no .
H1A O19 2.6636 no .
H1A O28 2.8402 no 2_555
H1A H25E 3.3741 no 7_455
H1B Mo1 3.2030 no 2_555
H1B O11 2.7807 no 2_555
H1B O19 3.0472 no 2_555
H1B O28 2.8026 no 2_555
C2 H25E 3.5191 no 7_455
H2A O24 3.2060 no 1_565
H2A C31 3.4601 no 2_565
H2A H31A 3.3687 no 2_565
H2A H31B 2.9352 no 2_565
H2A H31C 3.5366 no 2_565
H2A H45A 3.1550 no 2_555
H2B C25 3.5157 no 7_455
H2B H25A 3.4479 no 7_455
H2B H25B 3.5355 no 7_455
H2B H25C 3.0098 no 7_455
H2B C25' 3.2608 no 7_455
H2B H25D 2.8498 no 7_455
H2B H25E 2.8611 no 7_455
C3 H25E 3.5313 no 7_455
C3 H31B 3.3397 no 2_565
C3 H31C 3.3397 no 2_565
H3A Mo3 3.3716 no .
H3A O11 3.3808 no 2_555
H3A O13 2.3816 no .
H3A O28 2.8807 no 2_555
H3A H25C 3.5849 no 7_455
H3A H25E 3.0889 no 7_455
H3A H28C 3.4869 no 7_455
H3B O11 2.7532 no 2_555
H3B C31 3.0965 no 2_565
H3B H31A 3.3844 no 2_565
H3B H31B 2.9211 no 2_565
H3B H31C 2.5365 no 2_565
H3B H32C 3.5777 no 4_555
C4 H25C 3.5900 no 7_455
C4 H28C 2.9879 no 7_455
C4 H31B 3.1852 no 2_565
C4 H31C 3.4936 no 2_565
C4 H45A 3.4337 no 2_555
H4A O13 3.5916 no .
H4A H25C 2.6816 no 7_455
H4A C25' 3.3450 no 7_455
H4A H25D 3.0118 no 7_455
H4A H25E 2.8683 no 7_455
H4A C28 3.0274 no 7_455
H4A H28A 3.4668 no 7_455
H4A H28B 3.3966 no 7_455
H4A H28C 2.0582 no 7_455
H4B Cl1 3.1054 no 2_555
H4B C31 3.1839 no 2_565
H4B H31B 2.4187 no 2_565
H4B H31C 3.1084 no 2_565
H4B H33A 3.5577 no 2_565
H4B C45 3.1316 no 2_555
H4B H45A 2.5160 no 2_555
C5 H12C 2.9969 no 3_566
C5 H21B 3.4038 no .
H5A C12 3.3148 no 3_566
H5A H12A 3.4764 no 3_566
H5A H12C 2.4595 no 3_566
H5A C31 3.5918 no 2_565
H5A H31B 3.3902 no 2_565
H5A H31C 2.9566 no 2_565
H5A C32 3.5413 no 4_555
H5A H32B 3.4362 no 4_555
H5A H32C 3.0102 no 4_555
H5A H33A 3.5742 no 2_565
H5A H33C 3.1367 no 2_565
H5B O13 3.5310 no .
H5B H12C 3.2302 no 3_566
H5B C21 3.0263 no .
H5B H21A 3.0705 no .
H5B H21B 2.6344 no .
H5B H21C 2.8730 no .
C6 H12A 2.9747 no 3_566
C6 H12B 3.2665 no 3_566
C6 H12C 2.9146 no 3_566
C6 H20B 3.3445 no 6_455
C6 H21B 3.4427 no .
H6A C12 2.4140 no 3_566
H6A H12A 2.0273 no 3_566
H6A H12B 2.5339 no 3_566
H6A H12C 2.3063 no 3_566
H6A H19B 3.4346 no 6_455
H6A H20B 3.3634 no 6_455
H6A H21B 3.3359 no .
H6A H36C 3.5317 no 5_455
H6B H12A 3.5766 no 3_566
H6B H21B 3.0920 no .
H6B H36C 2.9365 no 5_455
H6B H38C 3.1370 no 5_455
H6C Cl1 3.0018 no 2_555
H6C C12 3.4406 no 3_566
H6C H12A 3.3950 no 3_566
H6C H12B 3.2135 no 3_566
H6C H12C 3.1433 no 3_566
H6C C20 3.4062 no 6_455
H6C H20B 2.5595 no 6_455
H6C H20C 3.4426 no 6_455
H6C H33A 3.3255 no 2_565
H7A Mo5 3.0354 no 2_565
H7A O15 2.6182 no 2_565
H7A O21 2.7970 no 2_565
H7A O24 2.7832 no 1_565
H7B O14 3.2256 no 2_565
H7B O21 2.9161 no 2_565
H7B O24 3.2759 no 2_565
C8 H25A 3.4703 no 8_555
C8 H31A 3.4694 no 2_565
H8A O11 2.8898 no 2_555
H8A C31 3.4265 no 2_565
H8A H31A 2.8419 no 2_565
H8A H31C 3.2637 no 2_565
H8B O11 3.3423 no 2_555
H8B O19 2.8714 no 2_555
H8B H25A 2.8181 no 8_555
C9 H24B 3.5356 no 8_555
C9 H25A 3.3141 no 8_555
C9 H31A 3.3728 no 2_565
C9 H37C 3.1548 no 4_565
H9A O15 2.7707 no 2_565
H9A H31A 2.9027 no 2_565
H9A C37 3.2185 no 4_565
H9A H37A 3.5191 no 4_565
H9A H37B 3.5530 no 4_565
H9A H37C 2.2946 no 4_565
H9B C24 3.5038 no 8_555
H9B H24B 2.6440 no 8_555
H9B C25 3.0714 no 8_555
H9B H25A 2.5996 no 8_555
H9B H25B 2.6643 no 8_555
H9B H37C 3.3113 no 4_565
C10 H31A 3.4823 no 2_565
H10A O11 3.4690 no 2_555
H10A C31 3.4271 no 2_565
H10A H31A 2.8282 no 2_565
H10A H31C 3.1875 no 2_565
H10A H32B 3.0683 no 2_565
H10A H32C 3.3896 no 2_565
H10A H33C 3.0272 no 4_555
H10B O11 3.5742 no 2_555
H10B H20C 3.4097 no 8_555
H10B H25A 3.4176 no 8_555
H10B H33C 3.4874 no 4_555
C11 H24B 3.3508 no 8_555
C11 H37C 2.9855 no 4_565
C11 H38B 3.4387 no 4_565
H11A H32B 3.2092 no 2_565
H11A C35 3.4029 no 4_565
H11A C37 2.9095 no 4_565
H11A H37B 3.0427 no 4_565
H11A H37C 2.1338 no 4_565
H11A C38 3.2453 no 4_565
H11A H38B 2.5889 no 4_565
H11A H38C 3.3771 no 4_565
H11B Cl2 2.8816 no 7_566
H11B C24 3.1586 no 8_555
H11B H24B 2.4260 no 8_555
H11B H24C 3.0699 no 8_555
H11B H37B 3.5395 no 4_565
H11B H37C 3.1542 no 4_565
C12 H5A 3.3148 no 3_566
C12 H6A 2.4140 no 3_566
C12 H6C 3.4406 no 3_566
C12 H19A 3.4005 no 8_555
H12A Cl2 3.4021 no 7_566
H12A H5A 3.4764 no 3_566
H12A C6 2.9747 no 3_566
H12A H6A 2.0273 no 3_566
H12A H6B 3.5766 no 3_566
H12A H6C 3.3950 no 3_566
H12A H19A 3.3954 no 8_555
H12A H21A 3.5482 no 3_566
H12A H38B 3.4836 no 4_565
H12A H46B 3.2829 no 7_566
H12B C6 3.2665 no 3_566
H12B H6A 2.5339 no 3_566
H12B H6C 3.2135 no 3_566
H12B C19 3.3374 no 8_555
H12B H19A 2.6380 no 8_555
H12B H19B 3.2857 no 8_555
H12B C20 3.3662 no 8_555
H12B H20B 3.3101 no 8_555
H12B H20C 2.6641 no 8_555
H12C C5 2.9969 no 3_566
H12C H5A 2.4595 no 3_566
H12C H5B 3.2302 no 3_566
H12C C6 2.9146 no 3_566
H12C H6A 2.3063 no 3_566
H12C H6C 3.1433 no 3_566
H12C H32B 3.0849 no 2_565
H12C H32C 3.4985 no 2_565
H12C H33C 3.2162 no 4_555
C19 H12B 3.3374 no 8_454
C19 H46A 3.4595 no 2_545
C19 H46B 2.9830 no 2_545
H19A C12 3.4005 no 8_454
H19A H12A 3.3954 no 8_454
H19A H12B 2.6380 no 8_454
H19A C46 3.4961 no 2_545
H19A H46A 3.2580 no 2_545
H19A H46B 2.8430 no 2_545
H19B H6A 3.4346 no 6_445
H19B H12B 3.2857 no 8_454
H19B C46 3.5510 no 2_545
H19B H46A 3.5466 no 2_545
H19B H46B 2.6712 no 2_545
H19C C46 3.4709 no 2_545
H19C H46A 3.0244 no 2_545
H19C H46B 2.9295 no 2_545
C20 H6C 3.4062 no 6_445
C20 H12B 3.3662 no 8_454
C20 H36A 3.2411 no 5_455
C20 H36C 3.4977 no 5_455
H20A Cl1 3.3614 no 5_445
H20A C36 2.7266 no 5_455
H20A H36A 2.2945 no 5_455
H20A H36B 2.8377 no 5_455
H20A H36C 2.6082 no 5_455
H20A H39C 3.1709 no 5_455
H20A H40B 3.5092 no 5_455
H20B Cl1 3.0752 no 5_445
H20B C6 3.3445 no 6_445
H20B H6A 3.3634 no 6_445
H20B H6C 2.5595 no 6_445
H20B H12B 3.3101 no 8_454
H20B H33A 3.5451 no 5_455
H20B H36A 3.5918 no 5_455
H20B H36B 3.5307 no 5_455
H20C H6C 3.4426 no 6_445
H20C H10B 3.4097 no 8_454
H20C H12B 2.6641 no 8_454
H20C H33A 3.3633 no 5_455
H20C H36A 3.5858 no 5_455
C21 H5B 3.0263 no .
H21A H5B 3.0705 no .
H21A H12A 3.5482 no 3_566
H21B C5 3.4038 no .
H21B H5B 2.6344 no .
H21B C6 3.4427 no .
H21B H6A 3.3359 no .
H21B H6B 3.0920 no .
H21B H36C 3.0740 no 5_455
H21C H5B 2.8730 no .
C24 H9B 3.5038 no 8_454
C24 H11B 3.1586 no 8_454
C24 H46A 3.4535 no 2_545
H24A Cl2 3.1064 no 2_545
H24A C46 3.4968 no 2_545
H24A H46A 2.8331 no 2_545
H24B Cl2 3.1676 no 2_545
H24B C9 3.5356 no 8_454
H24B H9B 2.6440 no 8_454
H24B C11 3.3508 no 8_454
H24B H11B 2.4260 no 8_454
H24B H26C 3.2875 no 7_445
H24C Cl2 3.5360 no 2_545
H24C H11B 3.0699 no 8_454
H24C H46A 3.2705 no 2_545
C25 H2B 3.5157 no 7_455
C25 H9B 3.0714 no 8_454
H25A H2B 3.4479 no 7_455
H25A C8 3.4703 no 8_454
H25A H8B 2.8181 no 8_454
H25A C9 3.3141 no 8_454
H25A H9B 2.5996 no 8_454
H25A H10B 3.4176 no 8_454
H25B H2B 3.5355 no 7_455
H25B H9B 2.6643 no 8_454
H25B H26C 3.4241 no 7_445
H25C H2B 3.0098 no 7_455
H25C H3A 3.5849 no 7_455
H25C C4 3.5900 no 7_455
H25C H4A 2.6816 no 7_455
C25' H2B 3.2608 no 7_455
C25' H4A 3.3450 no 7_455
H25D H2B 2.8498 no 7_455
H25D H4A 3.0118 no 7_455
H25D H26F 3.5937 no 7_445
H25E H1A 3.3741 no 7_455
H25E C2 3.5191 no 7_455
H25E H2B 2.8611 no 7_455
H25E C3 3.5313 no 7_455
H25E H3A 3.0889 no 7_455
H25E H4A 2.8683 no 7_455
H26C H24B 3.2875 no 7_445
H26C H25B 3.4241 no 7_445
H26F H25D 3.5937 no 7_445
H26F H26F 3.3718 no 7_445
C28 H4A 3.0274 no 7_455
H28A H4A 3.4668 no 7_455
H28B H4A 3.3966 no 7_455
H28C H3A 3.4869 no 7_455
H28C C4 2.9879 no 7_455
H28C H4A 2.0582 no 7_455
C31 H2A 3.4601 no 2_545
C31 H3B 3.0965 no 2_545
C31 H4B 3.1839 no 2_545
C31 H5A 3.5918 no 2_545
C31 H8A 3.4265 no 2_545
C31 H10A 3.4271 no 2_545
C31 H45A 3.5571 no 1_545
H31A H2A 3.3687 no 2_545
H31A H3B 3.3844 no 2_545
H31A C8 3.4694 no 2_545
H31A H8A 2.8419 no 2_545
H31A C9 3.3728 no 2_545
H31A H9A 2.9027 no 2_545
H31A C10 3.4823 no 2_545
H31A H10A 2.8282 no 2_545
H31B Cl1 3.2100 no 1_545
H31B H2A 2.9352 no 2_545
H31B C3 3.3397 no 2_545
H31B H3B 2.9211 no 2_545
H31B C4 3.1852 no 2_545
H31B H4B 2.4187 no 2_545
H31B H5A 3.3902 no 2_545
H31B C45 3.2514 no 1_545
H31B H45A 2.6010 no 1_545
H31C H2A 3.5366 no 2_545
H31C C3 3.3397 no 2_545
H31C H3B 2.5365 no 2_545
H31C C4 3.4936 no 2_545
H31C H4B 3.1084 no 2_545
H31C H5A 2.9566 no 2_545
H31C H8A 3.2637 no 2_545
H31C H10A 3.1875 no 2_545
H31C H32C 3.0036 no 3_545
C32 H5A 3.5413 no 4_554
H32B H5A 3.4362 no 4_554
H32B H10A 3.0683 no 2_545
H32B H11A 3.2092 no 2_545
H32B H12C 3.0849 no 2_545
H32C H3B 3.5777 no 4_554
H32C H5A 3.0102 no 4_554
H32C H10A 3.3896 no 2_545
H32C H12C 3.4985 no 2_545
H32C H31C 3.0036 no 3_545
H32C H32C 3.3937 no 3_545
H32C H33C 3.4909 no 3_545
H33A Cl1 2.5673 no 1_545
H33A H4B 3.5577 no 2_545
H33A H5A 3.5742 no 2_545
H33A H6C 3.3255 no 2_545
H33A H20B 3.5451 no 5_545
H33A H20C 3.3633 no 5_545
H33C H5A 3.1367 no 2_545
H33C H10A 3.0272 no 4_554
H33C H10B 3.4874 no 4_554
H33C H12C 3.2162 no 4_554
H33C H32C 3.4909 no 3_545
C34 H45B 3.5319 no 1_545
C35 H11A 3.4029 no 4_564
C36 H20A 2.7266 no 5_545
H36A Cl1 3.2843 no 1_545
H36A C20 3.2411 no 5_545
H36A H20A 2.2945 no 5_545
H36A H20B 3.5918 no 5_545
H36A H20C 3.5858 no 5_545
H36B Cl1 2.1989 no 1_545
H36B H20A 2.8377 no 5_545
H36B H20B 3.5307 no 5_545
H36B C45 2.9549 no 1_545
H36B H45B 2.7821 no 1_545
H36B H46B 3.1109 no 1_545
H36C Cl1 3.5799 no 1_545
H36C H6A 3.5317 no 5_545
H36C H6B 2.9365 no 5_545
H36C C20 3.4977 no 5_545
H36C H20A 2.6082 no 5_545
H36C H21B 3.0740 no 5_545
C37 H9A 3.2185 no 4_564
C37 H11A 2.9095 no 4_564
H37A H9A 3.5191 no 4_564
H37B H9A 3.5530 no 4_564
H37B H11A 3.0427 no 4_564
H37B H11B 3.5395 no 4_564
H37C C9 3.1548 no 4_564
H37C H9A 2.2946 no 4_564
H37C H9B 3.3113 no 4_564
H37C C11 2.9855 no 4_564
H37C H11A 2.1338 no 4_564
H37C H11B 3.1542 no 4_564
C38 H11A 3.2453 no 4_564
H38A H45B 3.1147 no 1_545
H38A H46B 3.4036 no 1_545
H38B C11 3.4387 no 4_564
H38B H11A 2.5889 no 4_564
H38B H12A 3.4836 no 4_564
H38C H6B 3.1370 no 5_545
H38C H11A 3.3771 no 4_564
C39 H45B 3.4725 no 1_545
C39 H46B 3.4470 no 1_545
H39A Cl1 3.4423 no 1_545
H39A C45 3.3148 no 1_545
H39A H45B 2.7288 no 1_545
H39A C46 3.5854 no 1_545
H39A H46B 2.8582 no 1_545
H39C Cl1 3.1099 no 1_545
H39C H20A 3.1709 no 5_545
H39C H45B 3.4462 no 1_545
H39C H46B 3.2069 no 1_545
H40B H20A 3.5092 no 5_545
C45 H4B 3.1316 no 2_555
C45 H31B 3.2514 no 1_565
C45 H36B 2.9549 no 1_565
C45 H39A 3.3148 no 1_565
H45A O5 3.2299 no 1_565
H45A O23 3.5034 no 2_565
H45A O24 3.0349 no 2_565
H45A H2A 3.1550 no 2_555
H45A C4 3.4337 no 2_555
H45A H4B 2.5160 no 2_555
H45A C31 3.5571 no 1_565
H45A H31B 2.6010 no 1_565
H45B Ru2 3.4691 no 1_565
H45B Mo6 3.5619 no 1_565
H45B O5 3.0917 no 1_565
H45B O6 2.5932 no 1_565
H45B O16 3.2826 no 1_565
H45B O23 2.9302 no 2_565
H45B O24 3.5375 no 2_565
H45B O25 2.9977 no 1_565
H45B C34 3.5319 no 1_565
H45B H36B 2.7821 no 1_565
H45B H38A 3.1147 no 1_565
H45B C39 3.4725 no 1_565
H45B H39A 2.7288 no 1_565
H45B H39C 3.4462 no 1_565
C46 H19A 3.4961 no 2_565
C46 H19B 3.5510 no 2_565
C46 H19C 3.4709 no 2_565
C46 H24A 3.4968 no 2_565
C46 H39A 3.5854 no 1_565
H46A Mo4 3.2483 no 2_565
H46A O14 2.5110 no 2_565
H46A O23 2.6335 no 2_565
H46A C19 3.4595 no 2_565
H46A H19A 3.2580 no 2_565
H46A H19B 3.5466 no 2_565
H46A H19C 3.0244 no 2_565
H46A C24 3.4535 no 2_565
H46A H24A 2.8331 no 2_565
H46A H24C 3.2705 no 2_565
H46B H12A 3.2829 no 7_566
H46B C19 2.9830 no 2_565
H46B H19A 2.8430 no 2_565
H46B H19B 2.6712 no 2_565
H46B H19C 2.9295 no 2_565
H46B H36B 3.1109 no 1_565
H46B H38A 3.4036 no 1_565
H46B C39 3.4470 no 1_565
H46B H39A 2.8582 no 1_565
H46B H39C 3.2069 no 1_565
