

data_global_1

data_Ru2-piv_H3V10OO28
#TrackingRef 'Ru2-piv_H3V10O28_miyasaka.cif'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C60 H116 Cl4 N O44 Ru4 V10'
_chemical_formula_moiety         'C60 H116 Cl4 N O44 Ru4 V10'
_chemical_formula_weight         2611.06
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_Int_Tables_number      13
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
#------------------------------------------------------------------------------
_cell_length_a                   14.5329(7)
_cell_length_b                   13.9697(7)
_cell_length_c                   25.1208(18)
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.713(7)
_cell_angle_gamma                90.0000
_cell_volume                     5053.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24189
_cell_measurement_theta_min      1.39
_cell_measurement_theta_max      27.02
_cell_measurement_temperature    200
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2618.00
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      200
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.69880
_diffrn_measurement_device_type  ?
_diffrn_reflns_number            39150
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F².
R-factor (gt) are based on F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             11542
_reflns_number_gt                5992
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0708
_refine_ls_wR_factor_ref         0.1990
_refine_ls_number_restraints     182
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11542
_refine_ls_number_parameters     555
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1277P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.750
_refine_diff_density_min         -0.990
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000
;
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)
;
Ru Ru 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
V V 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.51031(4) 0.92713(4) 0.481468(19) 0.06758(18) Uani 1.0 4 d . . .
Ru2 Ru 0.92391(4) 0.52230(4) 0.49500(2) 0.0752(2) Uani 1.0 4 d . . .
V1 V 0.71566(8) 0.58796(8) 0.54896(4) 0.0677(3) Uani 1.0 4 d . . .
V2 V 0.55972(8) 0.67213(8) 0.46578(5) 0.0703(3) Uani 1.0 4 d . . .
V3 V 0.68728(8) 0.51523(8) 0.43066(4) 0.0654(3) Uani 1.0 4 d . . .
V4 V 0.64516(8) 0.37425(8) 0.52526(5) 0.0705(3) Uani 1.0 4 d . . .
V5 V 0.51627(7) 0.53375(7) 0.56236(4) 0.0606(3) Uani 1.0 4 d . . .
Cl1 Cl 0.73981(18) 0.83532(19) 0.32666(11) 0.1236(8) Uani 1.0 4 d . . .
Cl2 Cl 0.91137(19) 0.8521(3) 0.43007(11) 0.1307(9) Uani 1.0 4 d . . .
O1 O 0.5863(3) 0.5231(3) 0.49579(15) 0.0650(11) Uani 1.0 4 d . . .
O2 O 0.6569(3) 0.6955(3) 0.51880(15) 0.0659(11) Uani 1.0 4 d . . .
O3 O 0.7706(3) 0.5628(3) 0.48790(16) 0.0662(11) Uani 1.0 4 d . . .
O4 O 0.7251(3) 0.4522(3) 0.56669(16) 0.0667(11) Uani 1.0 4 d . . .
O5 O 0.6136(3) 0.5822(3) 0.59557(15) 0.0635(10) Uani 1.0 4 d . . .
O6 O 0.6309(3) 0.6361(3) 0.41737(15) 0.0666(11) Uani 1.0 4 d . . .
O7 O 0.4751(3) 0.6542(3) 0.52277(14) 0.0614(10) Uani 1.0 4 d . . .
O8 O 0.7008(3) 0.3890(3) 0.46305(15) 0.0638(10) Uani 1.0 4 d . . .
O9 O 0.5471(3) 0.4021(3) 0.57025(16) 0.0647(10) Uani 1.0 4 d . . .
O10 O 0.7972(3) 0.6315(3) 0.58975(16) 0.0691(11) Uani 1.0 4 d . . .
O11 O 0.5295(3) 0.7815(3) 0.44855(17) 0.0706(11) Uani 1.0 4 d . . .
O12 O 0.7477(3) 0.5053(3) 0.38321(15) 0.0690(11) Uani 1.0 4 d . . .
O13 O 0.6791(3) 0.2709(4) 0.54414(17) 0.0757(12) Uani 1.0 4 d . . .
O14 O 0.4337(3) 0.5377(3) 0.60343(15) 0.0640(10) Uani 1.0 4 d . . .
O15 O 0.6414(4) 0.9248(3) 0.51870(18) 0.0739(12) Uani 1.0 4 d . . .
O16 O 0.6198(4) 1.0658(3) 0.55599(18) 0.0749(12) Uani 1.0 4 d . . .
O17 O 0.5501(4) 0.9921(3) 0.41656(16) 0.0726(12) Uani 1.0 4 d . . .
O18 O 0.5295(4) 1.1362(3) 0.45194(16) 0.0739(12) Uani 1.0 4 d . . .
O19 O 0.9134(4) 0.4593(4) 0.56602(18) 0.0825(13) Uani 1.0 4 d . . .
O20 O 1.0639(4) 0.4164(4) 0.57595(18) 0.0779(13) Uani 1.0 4 d . . .
O21 O 0.9595(4) 0.6471(4) 0.53255(18) 0.0795(13) Uani 1.0 4 d . . .
O22 O 1.1075(4) 0.6049(4) 0.54247(19) 0.0876(14) Uani 1.0 4 d . . .
N1 N 0.5000 0.5592(6) 0.2500 0.092(3) Uani 1.0 2 d . . .
C1 C 0.6691(6) 0.9942(5) 0.5495(3) 0.0781(18) Uani 1.0 4 d . . .
C2 C 0.7661(6) 0.9895(6) 0.5806(4) 0.094(3) Uani 1.0 4 d . . .
C3 C 0.8315(8) 1.0094(11) 0.5435(6) 0.176(6) Uani 1.0 4 d . . .
C4 C 0.7772(8) 0.8872(7) 0.6064(5) 0.146(5) Uani 1.0 4 d . . .
C5 C 0.7802(9) 1.0660(8) 0.6234(5) 0.170(6) Uani 1.0 4 d . . .
C6 C 0.5486(6) 1.0824(6) 0.4138(3) 0.0786(19) Uani 1.0 4 d . . .
C7 C 0.5651(7) 1.1304(6) 0.3615(3) 0.090(2) Uani 1.0 4 d . . .
C8 C 0.4654(9) 1.1335(11) 0.3296(4) 0.169(5) Uani 1.0 4 d . . .
C9 C 0.6217(9) 1.0739(7) 0.3320(4) 0.144(5) Uani 1.0 4 d . . .
C10 C 0.5916(11) 1.2284(7) 0.3679(4) 0.174(6) Uani 1.0 4 d . . .
C11 C 0.9850(6) 0.4208(6) 0.5929(3) 0.083(2) Uani 1.0 4 d . . .
C12 C 0.9706(6) 0.3831(6) 0.6484(3) 0.088(2) Uani 1.0 4 d . . .
C13 C 0.9312(9) 0.4644(8) 0.6792(4) 0.136(4) Uani 1.0 4 d . . .
C14 C 1.0676(6) 0.3502(7) 0.6770(3) 0.096(3) Uani 1.0 4 d . . .
C15 C 0.9049(7) 0.3002(8) 0.6392(4) 0.125(4) Uani 1.0 4 d . . .
C16 C 1.0423(6) 0.6608(6) 0.5509(3) 0.0790(18) Uani 1.0 4 d . . .
C17 C 1.0710(6) 0.7475(7) 0.5843(4) 0.103(3) Uani 1.0 4 d . . .
C18 C 1.1230(11) 0.8089(10) 0.5471(7) 0.206(6) Uani 1.0 4 d . . .
C19 C 1.1389(11) 0.7221(9) 0.6309(5) 0.201(7) Uani 1.0 4 d . . .
C20 C 0.9955(9) 0.8038(12) 0.5931(8) 0.288(11) Uani 1.0 4 d . . .
C21 C 0.5846(6) 0.4985(6) 0.2725(3) 0.088(2) Uani 1.0 4 d . . .
C22 C 0.6189(6) 0.4299(6) 0.2333(3) 0.094(3) Uani 1.0 4 d . . .
C23 C 0.7094(7) 0.3922(7) 0.2561(3) 0.100(3) Uani 1.0 4 d . . .
C24 C 0.7491(7) 0.3121(8) 0.2216(4) 0.121(3) Uani 1.0 4 d . . .
C25 C 0.4755(7) 0.6228(6) 0.2962(3) 0.094(3) Uani 1.0 4 d . . .
C26 C 0.3830(7) 0.6761(7) 0.2838(3) 0.106(3) Uani 1.0 4 d . . .
C27 C 0.3730(7) 0.7525(6) 0.3242(4) 0.105(3) Uani 1.0 4 d . . .
C28 C 0.4348(8) 0.8339(8) 0.3170(4) 0.129(4) Uani 1.0 4 d . . .
C29 C 0.7309(8) 0.8360(7) 0.3974(4) 0.116(3) Uani 1.0 4 d . . .
C30 C 0.8032(6) 0.7861(7) 0.4294(4) 0.107(3) Uani 1.0 4 d . . .
H3A H 0.8216 1.0746 0.5294 0.2110 Uiso 1.0 4 calc R . .
H3B H 0.8225 0.9636 0.5137 0.2110 Uiso 1.0 4 calc R . .
H3C H 0.8949 1.0037 0.5622 0.2110 Uiso 1.0 4 calc R . .
H4A H 0.8399 0.8803 0.6260 0.1757 Uiso 1.0 4 calc R . .
H4B H 0.7671 0.8386 0.5781 0.1757 Uiso 1.0 4 calc R . .
H4C H 0.7314 0.8788 0.6314 0.1757 Uiso 1.0 4 calc R . .
H5A H 0.7658 1.1288 0.6070 0.2036 Uiso 1.0 4 calc R . .
H5B H 0.8450 1.0651 0.6404 0.2036 Uiso 1.0 4 calc R . .
H5C H 0.7391 1.0537 0.6505 0.2036 Uiso 1.0 4 calc R . .
H8A H 0.4675 1.1646 0.2948 0.2033 Uiso 1.0 4 calc R . .
H8B H 0.4243 1.1698 0.3501 0.2033 Uiso 1.0 4 calc R . .
H8C H 0.4417 1.0682 0.3238 0.2033 Uiso 1.0 4 calc R . .
H9A H 0.6849 1.0711 0.3513 0.1732 Uiso 1.0 4 calc R . .
H9B H 0.6231 1.1025 0.2965 0.1732 Uiso 1.0 4 calc R . .
H9C H 0.5961 1.0090 0.3278 0.1732 Uiso 1.0 4 calc R . .
H10A H 0.6508 1.2331 0.3915 0.2083 Uiso 1.0 4 calc R . .
H10B H 0.5437 1.2637 0.3837 0.2083 Uiso 1.0 4 calc R . .
H10C H 0.5984 1.2558 0.3327 0.2083 Uiso 1.0 4 calc R . .
H13A H 0.9183 0.4408 0.7142 0.1635 Uiso 1.0 4 calc R . .
H13B H 0.8735 0.4877 0.6586 0.1635 Uiso 1.0 4 calc R . .
H13C H 0.9763 0.5168 0.6845 0.1635 Uiso 1.0 4 calc R . .
H14A H 1.0611 0.3251 0.7127 0.1148 Uiso 1.0 4 calc R . .
H14B H 1.1103 0.4048 0.6804 0.1148 Uiso 1.0 4 calc R . .
H14C H 1.0922 0.2999 0.6556 0.1148 Uiso 1.0 4 calc R . .
H15A H 0.8466 0.3216 0.6185 0.1503 Uiso 1.0 4 calc R . .
H15B H 0.8925 0.2747 0.6739 0.1503 Uiso 1.0 4 calc R . .
H15C H 0.9328 0.2500 0.6193 0.1503 Uiso 1.0 4 calc R . .
H18A H 1.1407 0.8700 0.5646 0.2470 Uiso 1.0 4 calc R . .
H18B H 1.0825 0.8207 0.5133 0.2470 Uiso 1.0 4 calc R . .
H18C H 1.1789 0.7749 0.5397 0.2470 Uiso 1.0 4 calc R . .
H19A H 1.1074 0.6886 0.6575 0.2414 Uiso 1.0 4 calc R . .
H19B H 1.1681 0.7804 0.6469 0.2414 Uiso 1.0 4 calc R . .
H19C H 1.1866 0.6803 0.6192 0.2414 Uiso 1.0 4 calc R . .
H20A H 1.0175 0.8669 0.6062 0.3457 Uiso 1.0 4 calc R . .
H20B H 0.9622 0.7729 0.6199 0.3457 Uiso 1.0 4 calc R . .
H20C H 0.9537 0.8111 0.5593 0.3457 Uiso 1.0 4 calc R . .
H21A H 0.6360 0.5422 0.2861 0.1061 Uiso 1.0 4 calc R . .
H21B H 0.5684 0.4614 0.3035 0.1061 Uiso 1.0 4 calc R . .
H22A H 0.5742 0.3767 0.2256 0.1122 Uiso 1.0 4 calc R . .
H22B H 0.6244 0.4634 0.1991 0.1122 Uiso 1.0 4 calc R . .
H23A H 0.7042 0.3658 0.2922 0.1194 Uiso 1.0 4 calc R . .
H23B H 0.7543 0.4458 0.2609 0.1194 Uiso 1.0 4 calc R . .
H24A H 0.7524 0.3365 0.1853 0.1450 Uiso 1.0 4 calc R . .
H24B H 0.7083 0.2561 0.2195 0.1450 Uiso 1.0 4 calc R . .
H24C H 0.8114 0.2939 0.2384 0.1450 Uiso 1.0 4 calc R . .
H25A H 0.4734 0.5823 0.3283 0.1133 Uiso 1.0 4 calc R . .
H25B H 0.5258 0.6704 0.3051 0.1133 Uiso 1.0 4 calc R . .
H26A H 0.3789 0.7054 0.2477 0.1278 Uiso 1.0 4 calc R . .
H26B H 0.3313 0.6299 0.2834 0.1278 Uiso 1.0 4 calc R . .
H27A H 0.3078 0.7749 0.3202 0.1257 Uiso 1.0 4 calc R . .
H27B H 0.3887 0.7261 0.3609 0.1257 Uiso 1.0 4 calc R . .
H28A H 0.4175 0.8617 0.2812 0.1551 Uiso 1.0 4 calc R . .
H28B H 0.4993 0.8115 0.3205 0.1551 Uiso 1.0 4 calc R . .
H28C H 0.4287 0.8825 0.3444 0.1551 Uiso 1.0 4 calc R . .
H29A H 0.7307 0.9033 0.4098 0.1389 Uiso 1.0 4 calc R . .
H29B H 0.6707 0.8071 0.4030 0.1389 Uiso 1.0 4 calc R . .
H30A H 0.8099 0.7212 0.4145 0.1286 Uiso 1.0 4 calc R . .
H30B H 0.7881 0.7794 0.4665 0.1286 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 Ru1 2.2752(8) yes . 3_676
Ru1 O11 2.228(5) yes . .
Ru1 O15 2.006(5) yes . .
Ru1 O16 1.998(5) yes . 3_676
Ru1 O17 2.018(5) yes . .
Ru1 O18 2.044(5) yes . 3_676
Ru2 Ru2 2.2789(9) yes . 3_766
Ru2 O3 2.283(4) yes . .
Ru2 O19 2.014(5) yes . .
Ru2 O20 2.007(5) yes . 3_766
Ru2 O21 2.016(5) yes . .
Ru2 O22 2.034(6) yes . 3_766
V1 O1 2.338(4) yes . .
V1 O2 1.840(4) yes . .
V1 O3 1.855(5) yes . .
V1 O4 1.949(5) yes . .
V1 O5 2.010(5) yes . .
V1 O10 1.581(4) yes . .
V2 O1 2.230(5) yes . .
V2 O2 1.836(4) yes . .
V2 O6 1.772(5) yes . .
V2 O7 2.024(5) yes . .
V2 O9 1.981(4) yes . 3_666
V2 O11 1.632(5) yes . .
V3 O1 2.343(5) yes . .
V3 O3 1.873(4) yes . .
V3 O6 1.887(5) yes . .
V3 O8 1.941(4) yes . .
V3 O12 1.578(5) yes . .
V3 O14 1.991(4) yes . 3_666
V4 O1 2.331(5) yes . .
V4 O4 1.815(5) yes . .
V4 O7 2.026(4) yes . 3_666
V4 O8 1.865(5) yes . .
V4 O9 1.973(5) yes . .
V4 O13 1.578(5) yes . .
V5 O1 2.076(5) yes . .
V5 O1 2.098(4) yes . 3_666
V5 O5 1.685(4) yes . .
V5 O7 2.005(4) yes . .
V5 O9 1.897(4) yes . .
V5 O14 1.685(5) yes . .
Cl1 C29 1.799(11) yes . .
Cl2 C30 1.820(10) yes . .
O15 C1 1.271(9) yes . .
O16 C1 1.254(9) yes . .
O17 C6 1.263(9) yes . .
O18 C6 1.278(9) yes . .
O19 C11 1.281(9) yes . .
O20 C11 1.277(10) yes . .
O21 C16 1.245(9) yes . .
O22 C16 1.267(10) yes . .
N1 C21 1.537(9) yes . .
N1 C21 1.537(9) yes . 2_655
N1 C25 1.540(9) yes . .
N1 C25 1.540(9) yes . 2_655
C1 C2 1.519(11) yes . .
C2 C3 1.445(16) yes . .
C2 C4 1.570(13) yes . .
C2 C5 1.509(15) yes . .
C6 C7 1.521(10) yes . .
C7 C8 1.559(14) yes . .
C7 C9 1.420(15) yes . .
C7 C10 1.426(13) yes . .
C11 C12 1.531(11) yes . .
C12 C13 1.527(14) yes . .
C12 C14 1.562(11) yes . .
C12 C15 1.499(13) yes . .
C16 C17 1.501(12) yes . .
C17 C18 1.539(19) yes . .
C17 C19 1.469(15) yes . .
C17 C20 1.391(18) yes . .
C21 C22 1.506(11) yes . .
C22 C23 1.460(12) yes . .
C23 C24 1.572(14) yes . .
C25 C26 1.532(13) yes . .
C26 C27 1.494(12) yes . .
C27 C28 1.475(14) yes . .
C29 C30 1.418(13) yes . .
C3 H3A 0.980 no . .
C3 H3B 0.980 no . .
C3 H3C 0.980 no . .
C4 H4A 0.980 no . .
C4 H4B 0.980 no . .
C4 H4C 0.980 no . .
C5 H5A 0.980 no . .
C5 H5B 0.980 no . .
C5 H5C 0.980 no . .
C8 H8A 0.980 no . .
C8 H8B 0.980 no . .
C8 H8C 0.980 no . .
C9 H9A 0.980 no . .
C9 H9B 0.980 no . .
C9 H9C 0.980 no . .
C10 H10A 0.980 no . .
C10 H10B 0.980 no . .
C10 H10C 0.980 no . .
C13 H13A 0.980 no . .
C13 H13B 0.980 no . .
C13 H13C 0.980 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C18 H18A 0.980 no . .
C18 H18B 0.980 no . .
C18 H18C 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 0.990 no . .
C21 H21B 0.990 no . .
C22 H22A 0.990 no . .
C22 H22B 0.990 no . .
C23 H23A 0.990 no . .
C23 H23B 0.990 no . .
C24 H24A 0.980 no . .
C24 H24B 0.980 no . .
C24 H24C 0.980 no . .
C25 H25A 0.990 no . .
C25 H25B 0.990 no . .
C26 H26A 0.990 no . .
C26 H26B 0.990 no . .
C27 H27A 0.990 no . .
C27 H27B 0.990 no . .
C28 H28A 0.980 no . .
C28 H28B 0.980 no . .
C28 H28C 0.980 no . .
C29 H29A 0.990 no . .
C29 H29B 0.990 no . .
C30 H30A 0.990 no . .
C30 H30B 0.990 no . .

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_2
_geom_angle_site_symmetry_3
Ru1 Ru1 O11 177.51(12) yes 3_676 . .
Ru1 Ru1 O15 89.59(13) yes 3_676 . .
Ru1 Ru1 O16 88.87(13) yes 3_676 . 3_676
Ru1 Ru1 O17 89.77(13) yes 3_676 . .
Ru1 Ru1 O18 89.16(13) yes 3_676 . 3_676
O11 Ru1 O15 89.98(17) yes . . .
O11 Ru1 O16 91.61(17) yes . . 3_676
O11 Ru1 O17 92.70(17) yes . . .
O11 Ru1 O18 88.37(17) yes . . 3_676
O15 Ru1 O16 178.07(18) yes . . 3_676
O15 Ru1 O17 91.53(19) yes . . .
O15 Ru1 O18 88.09(19) yes . . 3_676
O16 Ru1 O17 87.31(19) yes 3_676 . .
O16 Ru1 O18 93.05(19) yes 3_676 . 3_676
O17 Ru1 O18 178.86(17) yes . . 3_676
Ru2 Ru2 O3 177.60(11) yes 3_766 . .
Ru2 Ru2 O19 88.32(14) yes 3_766 . .
Ru2 Ru2 O20 90.82(15) yes 3_766 . 3_766
Ru2 Ru2 O21 90.05(14) yes 3_766 . .
Ru2 Ru2 O22 88.07(15) yes 3_766 . 3_766
O3 Ru2 O19 89.33(18) yes . . .
O3 Ru2 O20 91.52(18) yes . . 3_766
O3 Ru2 O21 90.47(17) yes . . .
O3 Ru2 O22 91.41(18) yes . . 3_766
O19 Ru2 O20 179.0(2) yes . . 3_766
O19 Ru2 O21 90.5(2) yes . . .
O19 Ru2 O22 89.4(2) yes . . 3_766
O20 Ru2 O21 89.95(19) yes 3_766 . .
O20 Ru2 O22 90.2(2) yes 3_766 . 3_766
O21 Ru2 O22 178.1(2) yes . . 3_766
O1 V1 O2 77.76(16) yes . . .
O1 V1 O3 81.77(16) yes . . .
O1 V1 O4 77.29(16) yes . . .
O1 V1 O5 73.60(15) yes . . .
O1 V1 O10 174.3(2) yes . . .
O2 V1 O3 92.37(19) yes . . .
O2 V1 O4 154.58(19) yes . . .
O2 V1 O5 86.28(18) yes . . .
O2 V1 O10 102.6(2) yes . . .
O3 V1 O4 88.85(19) yes . . .
O3 V1 O5 155.06(18) yes . . .
O3 V1 O10 103.9(2) yes . . .
O4 V1 O5 82.09(18) yes . . .
O4 V1 O10 101.7(2) yes . . .
O5 V1 O10 100.7(2) yes . . .
O1 V2 O2 80.76(17) yes . . .
O1 V2 O6 82.90(18) yes . . .
O1 V2 O7 74.89(16) yes . . .
O1 V2 O9 75.84(16) yes . . 3_666
O1 V2 O11 172.7(2) yes . . .
O2 V2 O6 94.88(19) yes . . .
O2 V2 O7 89.44(18) yes . . .
O2 V2 O9 154.65(19) yes . . 3_666
O2 V2 O11 100.3(2) yes . . .
O6 V2 O7 156.40(19) yes . . .
O6 V2 O9 91.81(19) yes . . 3_666
O6 V2 O11 104.2(3) yes . . .
O7 V2 O9 75.26(17) yes . . 3_666
O7 V2 O11 97.8(2) yes . . .
O9 V2 O11 101.67(19) yes 3_666 . .
O1 V3 O3 81.27(17) yes . . .
O1 V3 O6 77.51(17) yes . . .
O1 V3 O8 77.75(17) yes . . .
O1 V3 O12 174.62(19) yes . . .
O1 V3 O14 73.62(16) yes . . 3_666
O3 V3 O6 92.21(18) yes . . .
O3 V3 O8 88.96(17) yes . . .
O3 V3 O12 104.1(2) yes . . .
O3 V3 O14 154.72(19) yes . . 3_666
O6 V3 O8 154.76(19) yes . . .
O6 V3 O12 102.5(2) yes . . .
O6 V3 O14 85.35(17) yes . . 3_666
O8 V3 O12 101.6(2) yes . . .
O8 V3 O14 82.95(17) yes . . 3_666
O12 V3 O14 101.0(2) yes . . 3_666
O1 V4 O4 80.01(17) yes . . .
O1 V4 O7 74.65(15) yes . . 3_666
O1 V4 O8 79.48(17) yes . . .
O1 V4 O9 75.14(16) yes . . .
O1 V4 O13 176.6(2) yes . . .
O4 V4 O7 153.40(19) yes . . 3_666
O4 V4 O8 95.61(19) yes . . .
O4 V4 O9 90.55(19) yes . . .
O4 V4 O13 103.1(2) yes . . .
O7 V4 O8 87.67(17) yes 3_666 . .
O7 V4 O9 75.39(16) yes 3_666 . .
O7 V4 O13 102.1(2) yes 3_666 . .
O8 V4 O9 152.40(18) yes . . .
O8 V4 O13 101.5(3) yes . . .
O9 V4 O13 103.2(3) yes . . .
O1 V5 O1 77.94(16) yes . . 3_666
O1 V5 O5 87.58(18) yes . . .
O1 V5 O7 78.83(16) yes . . .
O1 V5 O9 83.15(18) yes . . .
O1 V5 O14 164.08(18) yes . . .
O1 V5 O5 165.38(19) yes 3_666 . .
O1 V5 O7 80.54(16) yes 3_666 . .
O1 V5 O9 80.85(17) yes 3_666 . .
O1 V5 O14 86.61(18) yes 3_666 . .
O5 V5 O7 94.79(18) yes . . .
O5 V5 O9 99.61(19) yes . . .
O5 V5 O14 107.7(2) yes . . .
O7 V5 O9 156.37(17) yes . . .
O7 V5 O14 94.98(18) yes . . .
O9 V5 O14 98.3(2) yes . . .
V1 O1 V2 85.46(15) yes . . .
V1 O1 V3 83.45(14) yes . . .
V1 O1 V4 86.06(14) yes . . .
V1 O1 V5 87.46(14) yes . . .
V1 O1 V5 170.5(3) yes . . 3_666
V2 O1 V3 84.49(15) yes . . .
V2 O1 V4 168.4(3) yes . . .
V2 O1 V5 97.14(17) yes . . .
V2 O1 V5 92.50(15) yes . . 3_666
V3 O1 V4 86.68(15) yes . . .
V3 O1 V5 170.6(2) yes . . .
V3 O1 V5 87.08(15) yes . . 3_666
V4 O1 V5 90.38(16) yes . . .
V4 O1 V5 94.56(16) yes . . 3_666
V5 O1 V5 102.06(18) yes . . 3_666
V1 O2 V2 115.0(3) yes . . .
Ru2 O3 V1 120.41(19) yes . . .
Ru2 O3 V3 119.7(2) yes . . .
V1 O3 V3 113.3(3) yes . . .
V1 O4 V4 115.6(2) yes . . .
V1 O5 V5 111.3(2) yes . . .
V2 O6 V3 114.3(3) yes . . .
V2 O7 V4 99.24(16) yes . . 3_666
V2 O7 V5 106.59(19) yes . . .
V4 O7 V5 107.87(19) yes 3_666 . .
V3 O8 V4 114.9(2) yes . . .
V2 O9 V4 102.54(19) yes 3_666 . .
V2 O9 V5 107.48(19) yes 3_666 . .
V4 O9 V5 108.0(2) yes . . .
Ru1 O11 V2 143.1(3) yes . . .
V3 O14 V5 112.6(2) yes 3_666 . .
Ru1 O15 C1 118.3(5) yes . . .
Ru1 O16 C1 119.9(5) yes 3_676 . .
Ru1 O17 C6 119.3(5) yes . . .
Ru1 O18 C6 118.2(5) yes 3_676 . .
Ru2 O19 C11 119.9(5) yes . . .
Ru2 O20 C11 117.8(5) yes 3_766 . .
Ru2 O21 C16 118.7(5) yes . . .
Ru2 O22 C16 119.3(5) yes 3_766 . .
C21 N1 C21 113.0(7) yes . . 2_655
C21 N1 C25 107.2(4) yes . . .
C21 N1 C25 110.0(5) yes . . 2_655
C21 N1 C25 110.0(5) yes 2_655 . .
C21 N1 C25 107.2(4) yes 2_655 . 2_655
C25 N1 C25 109.5(7) yes . . 2_655
O15 C1 O16 123.2(7) yes . . .
O15 C1 C2 118.4(7) yes . . .
O16 C1 C2 118.3(7) yes . . .
C1 C2 C3 107.8(8) yes . . .
C1 C2 C4 106.8(7) yes . . .
C1 C2 C5 111.4(8) yes . . .
C3 C2 C4 113.7(9) yes . . .
C3 C2 C5 106.5(9) yes . . .
C4 C2 C5 110.7(8) yes . . .
O17 C6 O18 123.4(6) yes . . .
O17 C6 C7 118.9(6) yes . . .
O18 C6 C7 117.6(7) yes . . .
C6 C7 C8 102.3(8) yes . . .
C6 C7 C9 112.1(7) yes . . .
C6 C7 C10 113.5(7) yes . . .
C8 C7 C9 108.1(8) yes . . .
C8 C7 C10 104.4(9) yes . . .
C9 C7 C10 115.2(10) yes . . .
O19 C11 O20 123.1(7) yes . . .
O19 C11 C12 115.1(7) yes . . .
O20 C11 C12 121.8(7) yes . . .
C11 C12 C13 108.2(7) yes . . .
C11 C12 C14 107.1(7) yes . . .
C11 C12 C15 106.7(7) yes . . .
C13 C12 C14 111.4(7) yes . . .
C13 C12 C15 112.2(8) yes . . .
C14 C12 C15 111.1(7) yes . . .
O21 C16 O22 123.4(7) yes . . .
O21 C16 C17 120.9(7) yes . . .
O22 C16 C17 115.7(7) yes . . .
C16 C17 C18 103.4(9) yes . . .
C16 C17 C19 110.9(8) yes . . .
C16 C17 C20 112.3(9) yes . . .
C18 C17 C19 106.6(10) yes . . .
C18 C17 C20 104.1(11) yes . . .
C19 C17 C20 118.1(12) yes . . .
N1 C21 C22 115.4(6) yes . . .
C21 C22 C23 109.5(6) yes . . .
C22 C23 C24 114.7(7) yes . . .
N1 C25 C26 114.4(6) yes . . .
C25 C26 C27 111.9(7) yes . . .
C26 C27 C28 110.5(9) yes . . .
Cl1 C29 C30 114.3(8) yes . . .
Cl2 C30 C29 109.3(7) yes . . .
C2 C3 H3A 109.472 no . . .
C2 C3 H3B 109.477 no . . .
C2 C3 H3C 109.471 no . . .
H3A C3 H3B 109.469 no . . .
H3A C3 H3C 109.468 no . . .
H3B C3 H3C 109.470 no . . .
C2 C4 H4A 109.468 no . . .
C2 C4 H4B 109.479 no . . .
C2 C4 H4C 109.467 no . . .
H4A C4 H4B 109.471 no . . .
H4A C4 H4C 109.473 no . . .
H4B C4 H4C 109.470 no . . .
C2 C5 H5A 109.461 no . . .
C2 C5 H5B 109.471 no . . .
C2 C5 H5C 109.475 no . . .
H5A C5 H5B 109.462 no . . .
H5A C5 H5C 109.479 no . . .
H5B C5 H5C 109.479 no . . .
C7 C8 H8A 109.462 no . . .
C7 C8 H8B 109.481 no . . .
C7 C8 H8C 109.473 no . . .
H8A C8 H8B 109.471 no . . .
H8A C8 H8C 109.469 no . . .
H8B C8 H8C 109.471 no . . .
C7 C9 H9A 109.474 no . . .
C7 C9 H9B 109.467 no . . .
C7 C9 H9C 109.478 no . . .
H9A C9 H9B 109.478 no . . .
H9A C9 H9C 109.474 no . . .
H9B C9 H9C 109.456 no . . .
C7 C10 H10A 109.474 no . . .
C7 C10 H10B 109.470 no . . .
C7 C10 H10C 109.476 no . . .
H10A C10 H10B 109.468 no . . .
H10A C10 H10C 109.463 no . . .
H10B C10 H10C 109.477 no . . .
C12 C13 H13A 109.476 no . . .
C12 C13 H13B 109.477 no . . .
C12 C13 H13C 109.490 no . . .
H13A C13 H13B 109.464 no . . .
H13A C13 H13C 109.457 no . . .
H13B C13 H13C 109.463 no . . .
C12 C14 H14A 109.464 no . . .
C12 C14 H14B 109.472 no . . .
C12 C14 H14C 109.479 no . . .
H14A C14 H14B 109.468 no . . .
H14A C14 H14C 109.465 no . . .
H14B C14 H14C 109.480 no . . .
C12 C15 H15A 109.474 no . . .
C12 C15 H15B 109.470 no . . .
C12 C15 H15C 109.474 no . . .
H15A C15 H15B 109.468 no . . .
H15A C15 H15C 109.472 no . . .
H15B C15 H15C 109.471 no . . .
C17 C18 H18A 109.473 no . . .
C17 C18 H18B 109.473 no . . .
C17 C18 H18C 109.469 no . . .
H18A C18 H18B 109.471 no . . .
H18A C18 H18C 109.470 no . . .
H18B C18 H18C 109.471 no . . .
C17 C19 H19A 109.474 no . . .
C17 C19 H19B 109.477 no . . .
C17 C19 H19C 109.458 no . . .
H19A C19 H19B 109.474 no . . .
H19A C19 H19C 109.476 no . . .
H19B C19 H19C 109.469 no . . .
C17 C20 H20A 109.470 no . . .
C17 C20 H20B 109.469 no . . .
C17 C20 H20C 109.461 no . . .
H20A C20 H20B 109.475 no . . .
H20A C20 H20C 109.475 no . . .
H20B C20 H20C 109.476 no . . .
N1 C21 H21A 108.431 no . . .
N1 C21 H21B 108.419 no . . .
C22 C21 H21A 108.407 no . . .
C22 C21 H21B 108.412 no . . .
H21A C21 H21B 107.466 no . . .
C21 C22 H22A 109.785 no . . .
C21 C22 H22B 109.781 no . . .
C23 C22 H22A 109.782 no . . .
C23 C22 H22B 109.786 no . . .
H22A C22 H22B 108.238 no . . .
C22 C23 H23A 108.591 no . . .
C22 C23 H23B 108.580 no . . .
C24 C23 H23A 108.582 no . . .
C24 C23 H23B 108.581 no . . .
H23A C23 H23B 107.576 no . . .
C23 C24 H24A 109.472 no . . .
C23 C24 H24B 109.480 no . . .
C23 C24 H24C 109.478 no . . .
H24A C24 H24B 109.463 no . . .
H24A C24 H24C 109.462 no . . .
H24B C24 H24C 109.472 no . . .
N1 C25 H25A 108.649 no . . .
N1 C25 H25B 108.669 no . . .
C26 C25 H25A 108.666 no . . .
C26 C25 H25B 108.671 no . . .
H25A C25 H25B 107.597 no . . .
C25 C26 H26A 109.241 no . . .
C25 C26 H26B 109.253 no . . .
C27 C26 H26A 109.243 no . . .
C27 C26 H26B 109.240 no . . .
H26A C26 H26B 107.930 no . . .
C26 C27 H27A 109.561 no . . .
C26 C27 H27B 109.561 no . . .
C28 C27 H27A 109.549 no . . .
C28 C27 H27B 109.555 no . . .
H27A C27 H27B 108.098 no . . .
C27 C28 H28A 109.470 no . . .
C27 C28 H28B 109.462 no . . .
C27 C28 H28C 109.462 no . . .
H28A C28 H28B 109.477 no . . .
H28A C28 H28C 109.479 no . . .
H28B C28 H28C 109.478 no . . .
Cl1 C29 H29A 108.694 no . . .
Cl1 C29 H29B 108.690 no . . .
C30 C29 H29A 108.689 no . . .
C30 C29 H29B 108.686 no . . .
H29A C29 H29B 107.611 no . . .
Cl2 C30 H30A 109.825 no . . .
Cl2 C30 H30B 109.833 no . . .
C29 C30 H30A 109.824 no . . .
C29 C30 H30B 109.827 no . . .
H30A C30 H30B 108.263 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_1
_geom_contact_site_symmetry_2
Ru2 O10 3.544(5) no . .
Ru2 O12 3.546(4) no . .
V1 O6 3.436(4) no . .
V1 O7 3.591(4) no . .
V1 O8 3.508(4) no . .
V1 O19 3.368(5) no . .
V2 O3 3.402(5) no . .
V2 O5 3.484(4) no . .
V2 O13 3.538(5) no . 3_666
V2 O14 3.416(4) no . 3_666
V3 O2 3.421(5) no . .
V3 O4 3.500(4) no . .
V3 O9 3.593(5) no . 3_666
V3 O22 3.410(6) no . 3_766
V4 O3 3.407(5) no . .
V4 O5 3.462(4) no . .
V4 O11 3.473(5) no . 3_666
V4 O14 3.505(4) no . 3_666
V5 O2 3.329(5) no . .
V5 O4 3.230(5) no . .
V5 O6 3.280(5) no . 3_666
V5 O7 3.399(4) no . 3_666
V5 O8 3.315(5) no . 3_666
V5 O9 3.453(4) no . 3_666
Cl1 Cl2 3.359(4) no . .
O2 O15 3.211(6) no . .
O4 O19 2.741(7) no . .
O7 O18 2.998(6) no . 3_676
O7 C10 3.448(12) no . 3_676
O8 O22 2.809(7) no . 3_766
O10 O19 3.044(7) no . .
O10 O21 2.929(7) no . .
O11 O13 3.149(7) no . 3_666
O12 O20 2.999(7) no . 3_766
O12 O22 3.038(7) no . 3_766
O14 C10 3.377(11) no . 3_676
O15 O17 3.599(7) no . 3_676
O15 C3 2.993(13) no . .
O15 C4 2.803(12) no . .
O15 C6 3.558(8) no . .
O15 C6 3.430(10) no . 3_676
O16 O18 3.549(7) no . 3_676
O16 C3 3.232(13) no . .
O16 C4 3.505(11) no . .
O16 C5 2.691(13) no . .
O16 C6 3.591(8) no . .
O16 C6 3.369(9) no . 3_676
O17 C1 3.548(8) no . .
O17 C1 3.412(10) no . 3_676
O17 C8 3.077(13) no . .
O17 C9 2.737(12) no . .
O17 C10 3.599(12) no . .
O18 C1 3.567(8) no . .
O18 C1 3.409(9) no . 3_676
O18 C8 3.089(11) no . .
O18 C9 3.566(12) no . .
O18 C10 2.728(13) no . .
O19 O22 3.591(8) no . .
O19 C13 2.820(10) no . .
O19 C15 2.898(12) no . .
O19 C16 3.431(10) no . .
O19 C16 3.516(9) no . 3_766
O20 C13 3.498(12) no . .
O20 C14 2.695(9) no . .
O20 C15 3.389(12) no . .
O20 C16 3.478(9) no . .
O20 C16 3.519(9) no . 3_766
O21 C11 3.504(9) no . .
O21 C11 3.488(9) no . 3_766
O21 C18 3.265(16) no . .
O21 C19 3.503(14) no . .
O21 C20 2.677(18) no . .
O22 C11 3.464(10) no . .
O22 C11 3.504(9) no . 3_766
O22 C18 2.859(14) no . .
O22 C19 2.747(13) no . .
O22 C20 3.541(18) no . .
N1 C22 2.573(11) no . 2_655
N1 C26 2.582(11) no . 2_655
C1 C6 3.576(12) no . 3_676
C4 C20 3.439(18) no . .
C21 C22 3.093(13) no . 2_655
C21 C26 2.925(12) no . 2_655
C22 C25 3.070(12) no . 2_655
C22 C26 3.466(12) no . 2_655
C25 C26 3.150(13) no . 2_655
C25 C28 3.066(13) no . .
O2 C30 3.528(11) no . .
O3 C30 3.507(10) no . .
O5 C22 3.455(8) no . 4_565
O6 C25 3.544(8) no . .
O6 C29 3.218(11) no . .
O6 C30 3.248(10) no . .
O8 C10 3.500(12) no . 1_545
O9 C25 3.433(8) no . 3_666
O9 C27 3.494(9) no . 3_666
O10 C24 3.564(10) no . 4_565
O11 C28 3.484(11) no . .
O11 C29 3.436(12) no . .
O12 C21 3.405(8) no . .
O12 C23 3.538(9) no . .
O13 O16 3.018(7) no . 1_545
O13 O18 3.504(6) no . 1_545
O13 C27 3.505(10) no . 3_666
O14 C21 3.203(8) no . 3_666
O14 C25 3.498(8) no . 3_666
O16 O13 3.018(7) no . 1_565
O17 C28 3.582(11) no . .
O17 C29 3.497(12) no . .
O18 O13 3.504(6) no . 1_565
O20 C30 3.438(11) no . 3_766
C3 C18 3.53(2) no . 3_776
C10 O8 3.500(12) no . 1_565
C18 C3 3.53(2) no . 3_776
C21 O12 3.405(8) no . .
C21 O14 3.203(8) no . 3_666
C22 O5 3.455(8) no . 4_564
C23 O12 3.538(9) no . .
C24 O10 3.564(10) no . 4_564
C25 O6 3.544(8) no . .
C25 O9 3.433(8) no . 3_666
C25 O14 3.498(8) no . 3_666
C27 O9 3.494(9) no . 3_666
C27 O13 3.505(10) no . 3_666
C28 O11 3.484(11) no . .
C28 O17 3.582(11) no . .
C29 O6 3.218(11) no . .
C29 O11 3.436(12) no . .
C29 O17 3.497(12) no . .
C30 O2 3.528(11) no . .
C30 O3 3.507(10) no . .
C30 O6 3.248(10) no . .
C30 O20 3.438(11) no . 3_766
V4 H15A 3.5719 no . .
V5 H10B 3.3034 no . 3_676
Cl1 H30A 2.8012 no . .
Cl1 H30B 3.5747 no . .
Cl2 H29A 2.7022 no . .
Cl2 H29B 3.5283 no . .
O2 H4B 2.8530 no . .
O4 H13B 2.9814 no . .
O4 H15A 2.7428 no . .
O5 H10B 3.2329 no . 3_676
O7 H10A 3.3938 no . 3_676
O7 H10B 2.6599 no . 3_676
O8 H18C 2.8869 no . 3_766
O8 H19C 2.9653 no . 3_766
O10 H4B 2.9344 no . .
O10 H13B 2.7816 no . .
O10 H20B 3.1199 no . .
O10 H20C 3.5369 no . .
O12 H14B 3.0467 no . 3_766
O12 H19C 2.7662 no . 3_766
O13 H15A 2.9488 no . .
O13 H18C 3.2036 no . 3_766
O14 H10A 3.4382 no . 3_676
O14 H10B 2.8071 no . 3_676
O14 H10C 3.3634 no . 3_676
O15 H3A 3.3343 no . .
O15 H3B 2.7061 no . .
O15 H4B 2.5067 no . .
O15 H4C 3.0239 no . .
O16 H3A 3.0961 no . .
O16 H3B 3.5613 no . .
O16 H4C 3.4961 no . .
O16 H5A 2.4880 no . .
O16 H5C 2.7507 no . .
O17 H8B 3.3873 no . .
O17 H8C 2.8378 no . .
O17 H9A 2.9331 no . .
O17 H9C 2.4247 no . .
O18 H8B 2.8374 no . .
O18 H8C 3.4332 no . .
O18 H10A 2.8209 no . .
O18 H10B 2.4989 no . .
O19 H13B 2.5027 no . .
O19 H13C 3.0994 no . .
O19 H15A 2.5925 no . .
O19 H15C 3.2108 no . .
O20 H13C 3.4566 no . .
O20 H14B 2.6260 no . .
O20 H14C 2.5694 no . .
O20 H15C 3.2820 no . .
O21 H18B 3.0903 no . .
O21 H20B 2.8074 no . .
O21 H20C 2.3929 no . .
O22 H18B 3.1123 no . .
O22 H18C 2.5966 no . .
O22 H19A 3.1177 no . .
O22 H19C 2.3561 no . .
N1 H21A 2.0745 no . 2_655
N1 H21B 2.0743 no . 2_655
N1 H22A 2.8663 no . .
N1 H22A 2.8663 no . 2_655
N1 H22B 2.7040 no . .
N1 H22B 2.7040 no . 2_655
N1 H25A 2.0801 no . 2_655
N1 H25B 2.0804 no . 2_655
N1 H26A 2.6910 no . .
N1 H26A 2.6910 no . 2_655
N1 H26B 2.8713 no . .
N1 H26B 2.8713 no . 2_655
C1 H3A 2.5936 no . .
C1 H3B 2.5490 no . .
C1 H3C 3.2579 no . .
C1 H4A 3.3322 no . .
C1 H4B 2.6451 no . .
C1 H4C 2.6746 no . .
C1 H5A 2.6557 no . .
C1 H5B 3.3415 no . .
C1 H5C 2.7331 no . .
C3 H4A 2.7370 no . .
C3 H4B 2.7469 no . .
C3 H4C 3.3443 no . .
C3 H5A 2.5770 no . .
C3 H5B 2.5378 no . .
C3 H5C 3.2212 no . .
C3 H20A 3.5504 no . .
C3 H20C 3.2857 no . .
C4 H3A 3.3686 no . .
C4 H3B 2.7213 no . .
C4 H3C 2.7061 no . .
C4 H5A 3.3792 no . .
C4 H5B 2.7660 no . .
C4 H5C 2.6654 no . .
C4 H8B 3.3555 no . 3_676
C4 H20A 3.5048 no . .
C4 H20B 3.1060 no . .
C4 H20C 3.1502 no . .
C5 H3A 2.5150 no . .
C5 H3B 3.2342 no . .
C5 H3C 2.5659 no . .
C5 H4A 2.7327 no . .
C5 H4B 3.3703 no . .
C5 H4C 2.7245 no . .
C6 H8A 3.2704 no . .
C6 H8B 2.5569 no . .
C6 H8C 2.5726 no . .
C6 H9A 2.6919 no . .
C6 H9B 3.2849 no . .
C6 H9C 2.5693 no . .
C6 H10A 2.6776 no . .
C6 H10B 2.6415 no . .
C6 H10C 3.3072 no . .
C8 H4C 3.1500 no . 3_676
C8 H9A 3.2810 no . .
C8 H9B 2.5778 no . .
C8 H9C 2.5819 no . .
C8 H10A 3.2382 no . .
C8 H10B 2.4572 no . .
C8 H10C 2.5734 no . .
C9 H8A 2.6341 no . .
C9 H8B 3.2526 no . .
C9 H8C 2.5973 no . .
C9 H10A 2.6821 no . .
C9 H10B 3.2260 no . .
C9 H10C 2.5650 no . .
C10 H8A 2.5544 no . .
C10 H8B 2.5464 no . .
C10 H8C 3.2145 no . .
C10 H9A 2.6445 no . .
C10 H9B 2.5965 no . .
C10 H9C 3.2308 no . .
C11 H13A 3.3298 no . .
C11 H13B 2.6346 no . .
C11 H13C 2.6798 no . .
C11 H14A 3.3417 no . .
C11 H14B 2.6689 no . .
C11 H14C 2.6640 no . .
C11 H15A 2.5929 no . .
C11 H15B 3.2930 no . .
C11 H15C 2.6146 no . .
C13 H14A 2.7623 no . .
C13 H14B 2.7295 no . .
C13 H14C 3.3880 no . .
C13 H15A 2.7033 no . .
C13 H15B 2.7083 no . .
C13 H15C 3.3525 no . .
C14 H13A 2.7797 no . .
C14 H13B 3.3933 no . .
C14 H13C 2.6976 no . .
C14 H15A 3.3704 no . .
C14 H15B 2.7460 no . .
C14 H15C 2.6702 no . .
C15 H13A 2.7100 no . .
C15 H13B 2.7147 no . .
C15 H13C 3.3473 no . .
C15 H14A 2.7483 no . .
C15 H14B 3.3591 no . .
C15 H14C 2.6968 no . .
C16 H18A 3.2525 no . .
C16 H18B 2.5246 no . .
C16 H18C 2.5908 no . .
C16 H19A 2.7451 no . .
C16 H19B 3.2806 no . .
C16 H19C 2.5390 no . .
C16 H20A 3.2382 no . .
C16 H20B 2.7118 no . .
C16 H20C 2.4876 no . .
C18 H19A 3.2768 no . .
C18 H19B 2.5352 no . .
C18 H19C 2.6294 no . .
C18 H20A 2.4135 no . .
C18 H20B 3.1943 no . .
C18 H20C 2.5213 no . .
C19 H18A 2.6555 no . .
C19 H18B 3.2619 no . .
C19 H18C 2.5469 no . .
C19 H20A 2.7016 no . .
C19 H20B 2.6434 no . .
C19 H20C 3.2750 no . .
C20 H3C 3.1986 no . .
C20 H4A 2.7279 no . .
C20 H4B 3.3257 no . .
C20 H18A 2.4954 no . .
C20 H18B 2.5202 no . .
C20 H18C 3.1665 no . .
C20 H19A 2.6732 no . .
C20 H19B 2.7050 no . .
C20 H19C 3.2602 no . .
C21 H21A 3.3980 no . 2_655
C21 H21B 2.7779 no . 2_655
C21 H22A 2.8722 no . 2_655
C21 H22B 3.2480 no . 2_655
C21 H23A 2.5444 no . .
C21 H23B 2.6282 no . .
C21 H25A 2.5599 no . .
C21 H25A 2.8139 no . 2_655
C21 H25B 2.7113 no . .
C21 H25B 3.3606 no . 2_655
C21 H26A 2.9934 no . 2_655
C21 H26B 2.7016 no . 2_655
C22 H21B 2.7902 no . 2_655
C22 H22A 3.2046 no . 2_655
C22 H24A 2.7472 no . .
C22 H24B 2.7975 no . .
C22 H24C 3.3697 no . .
C22 H25A 2.8582 no . 2_655
C22 H26B 2.9303 no . 2_655
C23 H21A 2.5120 no . .
C23 H21B 2.6838 no . .
C23 H26B 3.4939 no . 2_655
C24 H22A 2.7121 no . .
C24 H22B 2.7917 no . .
C25 H21A 2.6324 no . .
C25 H21A 2.6951 no . 2_655
C25 H21B 2.6215 no . .
C25 H21B 3.3665 no . 2_655
C25 H22A 3.5413 no . 2_655
C25 H22B 2.6703 no . 2_655
C25 H25A 3.3570 no . 2_655
C25 H25B 2.6261 no . 2_655
C25 H26A 2.7639 no . 2_655
C25 H27A 3.3487 no . .
C25 H27B 2.6207 no . .
C25 H28A 3.4502 no . .
C25 H28B 2.7173 no . .
C26 H21A 2.5543 no . 2_655
C26 H22B 3.0066 no . 2_655
C26 H25B 2.7465 no . 2_655
C26 H28A 2.6429 no . .
C26 H28B 2.6195 no . .
C26 H28C 3.2865 no . .
C27 H25A 2.7842 no . .
C27 H25B 2.6005 no . .
C28 H25A 3.5647 no . .
C28 H25B 2.6760 no . .
C28 H26A 2.5564 no . .
C28 H26B 3.2794 no . .
C28 H28A 3.5014 no . 2_655
H3A H5A 2.3340 no . .
H3A H5B 2.7663 no . .
H3A H5C 3.4276 no . .
H3B H4A 3.0284 no . .
H3B H4B 2.5805 no . .
H3B H4C 3.5969 no . .
H3B H5A 3.4648 no . .
H3B H5B 3.4587 no . .
H3B H20C 2.9828 no . .
H3C H4A 2.5533 no . .
H3C H4B 3.0212 no . .
H3C H4C 3.5807 no . .
H3C H5A 2.8992 no . .
H3C H5B 2.3463 no . .
H3C H5C 3.4471 no . .
H3C H20A 2.7412 no . .
H3C H20C 2.8262 no . .
H4A H5B 2.6065 no . .
H4A H5C 2.9381 no . .
H4A H20A 2.6995 no . .
H4A H20B 2.3462 no . .
H4A H20C 2.6857 no . .
H4B H5C 3.5632 no . .
H4B H8B 3.5148 no . 3_676
H4B H20B 3.0299 no . .
H4B H20C 2.8396 no . .
H4C H5A 3.5929 no . .
H4C H5B 3.0742 no . .
H4C H5C 2.4900 no . .
H4C H8B 2.4664 no . 3_676
H4C H8C 2.9841 no . 3_676
H5C H8C 3.2670 no . 3_676
H8A H9A 3.5348 no . .
H8A H9B 2.4172 no . .
H8A H9C 2.9146 no . .
H8A H10A 3.4890 no . .
H8A H10B 2.7332 no . .
H8A H10C 2.3799 no . .
H8B H9B 3.4765 no . .
H8B H9C 3.4606 no . .
H8B H10A 3.4312 no . .
H8B H10B 2.2476 no . .
H8B H10C 2.8864 no . .
H8C H9A 3.5088 no . .
H8C H9B 2.8526 no . .
H8C H9C 2.3817 no . .
H8C H10B 3.3659 no . .
H8C H10C 3.4605 no . .
H9A H10A 2.5536 no . .
H9A H10B 3.5445 no . .
H9A H10C 2.8805 no . .
H9B H10A 2.9887 no . .
H9B H10B 3.4481 no . .
H9B H10C 2.3735 no . .
H9C H10A 3.5577 no . .
H9C H10C 3.4512 no . .
H13A H14A 2.6336 no . .
H13A H14B 3.0642 no . .
H13A H15A 2.9941 no . .
H13A H15B 2.5394 no . .
H13B H15A 2.5391 no . .
H13B H15B 3.0088 no . .
H13C H14A 2.9915 no . .
H13C H14B 2.5103 no . .
H13C H14C 3.5870 no . .
H13C H15A 3.5908 no . .
H13C H15B 3.5920 no . .
H13C H19A 3.1927 no . .
H14A H15B 2.6095 no . .
H14A H15C 2.9852 no . .
H14B H15C 3.5529 no . .
H14C H15A 3.5779 no . .
H14C H15B 3.0193 no . .
H14C H15C 2.4729 no . .
H15C H18B 3.4523 no . 3_766
H18A H19A 3.5225 no . .
H18A H19B 2.4025 no . .
H18A H19C 3.0179 no . .
H18A H20A 2.1914 no . .
H18A H20B 3.3859 no . .
H18A H20C 2.8269 no . .
H18B H19B 3.4643 no . .
H18B H19C 3.4836 no . .
H18B H20A 2.7107 no . .
H18B H20B 3.4535 no . .
H18B H20C 2.3332 no . .
H18C H19A 3.4821 no . .
H18C H19B 2.7192 no . .
H18C H19C 2.3863 no . .
H18C H20A 3.3167 no . .
H18C H20C 3.4132 no . .
H19A H20A 3.0203 no . .
H19A H20B 2.4897 no . .
H19A H20C 3.5389 no . .
H19B H20A 2.5880 no . .
H19B H20B 2.9808 no . .
H19B H20C 3.5911 no . .
H19C H20A 3.5677 no . .
H19C H20B 3.5106 no . .
H21A H22A 2.8453 no . .
H21A H22B 2.4312 no . .
H21A H23A 2.6533 no . .
H21A H23B 2.3374 no . .
H21A H25A 2.7747 no . .
H21A H25A 3.1413 no . 2_655
H21A H25B 2.4911 no . .
H21A H25B 3.5397 no . 2_655
H21A H26A 2.4308 no . 2_655
H21A H26B 2.2347 no . 2_655
H21B H21B 3.1222 no . 2_655
H21B H22A 2.2981 no . .
H21B H22A 2.4132 no . 2_655
H21B H22B 2.8480 no . .
H21B H22B 2.7937 no . 2_655
H21B H23A 2.4310 no . .
H21B H23B 3.0448 no . .
H21B H25A 2.3188 no . .
H21B H25B 2.9855 no . .
H22A H22A 2.6182 no . 2_655
H22A H23A 2.3535 no . .
H22A H23B 2.8187 no . .
H22A H24A 2.9589 no . .
H22A H24B 2.5963 no . .
H22A H25A 3.2114 no . 2_655
H22B H23A 2.8176 no . .
H22B H23B 2.2898 no . .
H22B H24A 2.6262 no . .
H22B H24B 3.1573 no . .
H22B H25A 2.2339 no . 2_655
H22B H26B 2.4377 no . 2_655
H23A H24A 2.8932 no . .
H23A H24B 2.3909 no . .
H23A H24C 2.4139 no . .
H23B H24A 2.4325 no . .
H23B H24B 2.8921 no . .
H23B H24C 2.3735 no . .
H23B H26B 3.0051 no . 2_655
H25A H25B 3.5710 no . 2_655
H25A H26A 2.8631 no . .
H25A H26A 3.5077 no . 2_655
H25A H26B 2.3137 no . .
H25A H27A 3.5967 no . .
H25A H27B 2.5473 no . .
H25A H28B 3.2334 no . .
H25B H25B 2.7681 no . 2_655
H25B H26A 2.4592 no . .
H25B H26A 2.0989 no . 2_655
H25B H26B 2.8620 no . .
H25B H26B 3.2888 no . 2_655
H25B H27A 3.5542 no . .
H25B H27B 2.6997 no . .
H25B H28A 3.1188 no . .
H25B H28B 2.0557 no . .
H25B H28C 3.4817 no . .
H26A H26A 3.5054 no . 2_655
H26A H27A 2.4161 no . .
H26A H27B 2.8438 no . .
H26A H28A 2.3806 no . .
H26A H28B 2.7827 no . .
H26A H28B 3.0126 no . 2_655
H26A H28C 3.4759 no . .
H26B H27A 2.2706 no . .
H26B H27B 2.4196 no . .
H26B H28A 3.4752 no . .
H26B H28B 3.5569 no . .
H27A H28A 2.3223 no . .
H27A H28B 2.8283 no . .
H27A H28C 2.3311 no . .
H27B H28A 2.8282 no . .
H27B H28B 2.3400 no . .
H27B H28C 2.3136 no . .
H28A H28A 3.0361 no . 2_655
H28A H28B 3.0507 no . 2_655
H28B H28B 3.5430 no . 2_655
H29A H30A 2.7870 no . .
H29A H30B 2.3229 no . .
H29B H30A 2.3359 no . .
H29B H30B 2.2076 no . .
Ru1 H28C 3.5434 no . .
V1 H24A 3.5553 no . 4_565
V2 H27B 3.4536 no . .
V2 H29B 3.0543 no . .
V3 H21B 3.5028 no . .
V3 H30A 3.4374 no . .
V4 H27B 3.2806 no . 3_666
V5 H22B 3.5816 no . 4_565
V5 H25A 3.1756 no . 3_666
Cl1 H9A 3.4646 no . .
Cl1 H9C 3.2030 no . .
Cl1 H14C 3.0719 no . 3_766
Cl1 H26A 2.9822 no . 2_655
Cl1 H28A 3.3227 no . 2_655
Cl1 H28B 3.4944 no . .
Cl2 H3B 3.0397 no . .
Cl2 H3C 3.4456 no . 3_776
Cl2 H14C 3.0189 no . 3_766
Cl2 H15C 3.0753 no . 3_766
Cl2 H18B 3.0587 no . .
Cl2 H20C 3.2730 no . .
O2 H29B 3.3302 no . .
O2 H30B 2.7222 no . .
O3 H30A 2.9836 no . .
O3 H30B 3.0893 no . .
O5 H22A 3.4406 no . 4_565
O5 H22B 2.6626 no . 4_565
O5 H24A 3.0366 no . 4_565
O5 H25A 3.3443 no . 3_666
O6 H21A 3.5597 no . .
O6 H25A 3.0723 no . .
O6 H25B 3.0602 no . .
O6 H29B 2.4955 no . .
O6 H30A 2.8696 no . .
O6 H30B 3.1610 no . .
O8 H10A 2.8553 no . 1_545
O8 H10B 3.3205 no . 1_545
O9 H25A 2.6142 no . 3_666
O9 H25B 3.5836 no . 3_666
O9 H27B 2.5756 no . 3_666
O10 H24A 2.6089 no . 4_565
O11 H27B 2.9026 no . .
O11 H28B 3.2161 no . .
O11 H28C 3.1554 no . .
O11 H29B 2.5060 no . .
O12 H21A 2.7914 no . .
O12 H21B 3.1258 no . .
O12 H23A 3.0066 no . .
O12 H23B 3.1977 no . .
O12 H30A 3.2164 no . .
O13 H3A 3.4851 no . 1_545
O13 H5A 2.7357 no . 1_545
O13 H27A 3.4471 no . 3_666
O13 H27B 2.7012 no . 3_666
O14 H21A 3.2763 no . 3_666
O14 H21B 2.3418 no . 3_666
O14 H22B 3.4166 no . 4_565
O14 H25A 2.6367 no . 3_666
O15 H29A 3.1953 no . .
O15 H29B 3.4154 no . .
O15 H30B 3.3386 no . .
O16 H27B 3.5912 no . 3_676
O16 H28C 2.7845 no . 3_676
O17 H28B 3.5013 no . .
O17 H28C 2.8079 no . .
O17 H29A 2.9287 no . .
O17 H29B 3.1667 no . .
O20 H30A 2.6459 no . 3_766
O21 H30A 3.5857 no . .
O21 H30B 3.3560 no . .
C3 H18A 3.2667 no . 3_776
C3 H18B 3.1154 no . 3_776
C5 H15B 3.4955 no . 1_565
C5 H15C 3.4057 no . 1_565
C5 H27A 3.0130 no . 3_676
C5 H28C 3.3251 no . 3_676
C8 H8A 3.4248 no . 2_655
C8 H9B 3.2834 no . 2_655
C8 H24B 3.1596 no . 2_665
C8 H28C 3.5735 no . .
C9 H8A 3.5107 no . 2_655
C9 H29A 3.3444 no . .
C10 H19B 3.5632 no . 3_776
C10 H19C 3.4425 no . 3_776
C10 H23A 3.2882 no . 1_565
C13 H13A 3.2401 no . 2_756
C13 H13C 3.5832 no . 2_756
C13 H14A 3.3302 no . 2_756
C14 H13A 2.9959 no . 2_756
C14 H14A 3.5623 no . 2_756
C14 H30A 3.2473 no . 3_766
C15 H5A 3.1681 no . 1_545
C15 H5B 3.3990 no . 1_545
C15 H27A 3.5413 no . 3_666
C18 H3A 2.7222 no . 3_776
C18 H10A 3.4882 no . 3_776
C19 H10A 3.2425 no . 3_776
C19 H23A 3.0434 no . 3_766
C19 H24C 3.2743 no . 3_766
C22 H10C 3.5269 no . 1_545
C23 H10C 3.2803 no . 1_545
C23 H19A 3.3946 no . 3_766
C23 H19C 3.4415 no . 3_766
C24 H4C 3.4865 no . 4_564
C24 H8B 3.5114 no . 2_645
C24 H19A 3.4461 no . 3_766
C27 H5A 3.2781 no . 3_676
C27 H5C 3.2661 no . 3_676
C28 H5C 3.1748 no . 3_676
C28 H8C 3.2778 no . .
C28 H9C 3.3733 no . .
C29 H3B 3.5277 no . .
C29 H9A 3.5168 no . .
C29 H9C 3.4367 no . .
C29 H14C 3.5928 no . 3_766
C30 H3B 3.2487 no . .
C30 H14C 3.0305 no . 3_766
H3A O13 3.4851 no . 1_565
H3A C18 2.7222 no . 3_776
H3A H15C 3.5691 no . 1_565
H3A H18A 2.6132 no . 3_776
H3A H18B 2.3741 no . 3_776
H3A H18C 2.7259 no . 3_776
H3B Cl2 3.0397 no . .
H3B C29 3.5277 no . .
H3B C30 3.2487 no . .
H3B H18A 3.1382 no . 3_776
H3B H18B 3.4208 no . 3_776
H3B H29A 2.8926 no . .
H3B H30B 2.8493 no . .
H3C Cl2 3.4456 no . 3_776
H3C H18B 3.1450 no . 3_776
H4B H30B 2.9784 no . .
H4C C24 3.4865 no . 4_565
H4C H24A 3.2960 no . 4_565
H4C H24B 2.9596 no . 4_565
H5A O13 2.7357 no . 1_565
H5A C15 3.1681 no . 1_565
H5A C27 3.2781 no . 3_676
H5A H15A 2.9371 no . 1_565
H5A H15B 3.0885 no . 1_565
H5A H15C 2.9411 no . 1_565
H5A H27A 2.6135 no . 3_676
H5A H27B 3.2087 no . 3_676
H5A H28C 3.2313 no . 3_676
H5B C15 3.3990 no . 1_565
H5B H15B 3.0988 no . 1_565
H5B H15C 2.9611 no . 1_565
H5B H27A 3.3909 no . 3_676
H5C C27 3.2661 no . 3_676
H5C C28 3.1748 no . 3_676
H5C H27A 2.6229 no . 3_676
H5C H27B 3.5858 no . 3_676
H5C H28A 3.2514 no . 3_676
H5C H28C 2.6162 no . 3_676
H8A C8 3.4248 no . 2_655
H8A C9 3.5107 no . 2_655
H8A H8A 2.5563 no . 2_655
H8A H9B 2.6336 no . 2_655
H8A H10C 3.4615 no . 2_655
H8A H22A 3.0531 no . 2_665
H8A H24B 2.8351 no . 2_665
H8B C24 3.5114 no . 2_665
H8B H22A 3.4613 no . 2_665
H8B H24A 3.4931 no . 2_665
H8B H24B 2.7049 no . 2_665
H8C C28 3.2778 no . .
H8C H9B 3.0800 no . 2_655
H8C H24B 3.4910 no . 2_665
H8C H28A 3.0801 no . .
H8C H28C 2.6556 no . .
H9A Cl1 3.4646 no . .
H9A C29 3.5168 no . .
H9A H18A 3.1818 no . 3_776
H9A H19B 2.9735 no . 3_776
H9A H29A 2.8007 no . .
H9B C8 3.2834 no . 2_655
H9B H8A 2.6336 no . 2_655
H9B H8C 3.0800 no . 2_655
H9B H19B 3.5706 no . 3_776
H9B H24B 3.2431 no . 1_565
H9C Cl1 3.2030 no . .
H9C C28 3.3733 no . .
H9C C29 3.4367 no . .
H9C H28A 3.3948 no . .
H9C H28A 3.4083 no . 2_655
H9C H28B 3.0908 no . .
H9C H28C 3.0799 no . .
H9C H29A 3.0289 no . .
H9C H29B 3.4854 no . .
H10A O8 2.8553 no . 1_565
H10A C18 3.4882 no . 3_776
H10A C19 3.2425 no . 3_776
H10A H18A 3.4019 no . 3_776
H10A H18C 2.8246 no . 3_776
H10A H19B 2.9281 no . 3_776
H10A H19C 2.7019 no . 3_776
H10A H23A 3.2845 no . 1_565
H10B O8 3.3205 no . 1_565
H10B H21B 3.4657 no . 1_565
H10B H22A 3.4219 no . 2_665
H10C C22 3.5269 no . 1_565
H10C C23 3.2803 no . 1_565
H10C H8A 3.4615 no . 2_655
H10C H19B 3.4004 no . 3_776
H10C H19C 3.3178 no . 3_776
H10C H21B 2.9816 no . 1_565
H10C H22A 3.1553 no . 1_565
H10C H22A 3.2096 no . 2_665
H10C H23A 2.4856 no . 1_565
H10C H24B 3.4436 no . 1_565
H13A C13 3.2401 no . 2_756
H13A C14 2.9959 no . 2_756
H13A H13A 2.7797 no . 2_756
H13A H13C 2.9839 no . 2_756
H13A H14A 2.4344 no . 2_756
H13A H14B 2.7803 no . 2_756
H13A H23B 3.2125 no . 4_565
H13B H23B 3.4147 no . 4_565
H13B H24A 3.1445 no . 4_565
H13C C13 3.5832 no . 2_756
H13C H13A 2.9839 no . 2_756
H13C H13C 3.2713 no . 2_756
H14A C13 3.3302 no . 2_756
H14A C14 3.5623 no . 2_756
H14A H13A 2.4344 no . 2_756
H14A H14A 2.7482 no . 2_756
H14A H15B 2.9241 no . 2_756
H14B H13A 2.7803 no . 2_756
H14B H23B 3.1030 no . 3_766
H14B H30A 3.2980 no . 3_766
H14C Cl1 3.0719 no . 3_766
H14C Cl2 3.0189 no . 3_766
H14C C29 3.5928 no . 3_766
H14C C30 3.0305 no . 3_766
H14C H30A 2.4268 no . 3_766
H15A H5A 2.9371 no . 1_545
H15A H27A 3.1859 no . 3_666
H15A H27B 3.5894 no . 3_666
H15B C5 3.4955 no . 1_545
H15B H5A 3.0885 no . 1_545
H15B H5B 3.0988 no . 1_545
H15B H14A 2.9241 no . 2_756
H15B H27A 3.0144 no . 3_666
H15C Cl2 3.0753 no . 3_766
H15C C5 3.4057 no . 1_545
H15C H3A 3.5691 no . 1_545
H15C H5A 2.9411 no . 1_545
H15C H5B 2.9611 no . 1_545
H18A C3 3.2667 no . 3_776
H18A H3A 2.6132 no . 3_776
H18A H3B 3.1382 no . 3_776
H18A H9A 3.1818 no . 3_776
H18A H10A 3.4019 no . 3_776
H18B Cl2 3.0587 no . .
H18B C3 3.1154 no . 3_776
H18B H3A 2.3741 no . 3_776
H18B H3B 3.4208 no . 3_776
H18B H3C 3.1450 no . 3_776
H18C H3A 2.7259 no . 3_776
H18C H10A 2.8246 no . 3_776
H19A C23 3.3946 no . 3_766
H19A C24 3.4461 no . 3_766
H19A H23A 2.9578 no . 3_766
H19A H23B 3.2653 no . 3_766
H19A H24C 2.7316 no . 3_766
H19B C10 3.5632 no . 3_776
H19B H9A 2.9735 no . 3_776
H19B H9B 3.5706 no . 3_776
H19B H10A 2.9281 no . 3_776
H19B H10C 3.4004 no . 3_776
H19B H23A 3.0326 no . 3_766
H19B H24C 3.0401 no . 3_766
H19C C10 3.4425 no . 3_776
H19C C23 3.4415 no . 3_766
H19C H10A 2.7019 no . 3_776
H19C H10C 3.3178 no . 3_776
H19C H23A 2.6345 no . 3_766
H19C H23B 3.4952 no . 3_766
H19C H24C 3.5908 no . 3_766
H20C Cl2 3.2730 no . .
H20C H30B 3.1488 no . .
H21A O6 3.5597 no . .
H21A O12 2.7914 no . .
H21A O14 3.2763 no . 3_666
H21B V3 3.5028 no . .
H21B O12 3.1258 no . .
H21B O14 2.3418 no . 3_666
H21B H10B 3.4657 no . 1_545
H21B H10C 2.9816 no . 1_545
H22A O5 3.4406 no . 4_564
H22A H8A 3.0531 no . 2_645
H22A H8B 3.4613 no . 2_645
H22A H10B 3.4219 no . 2_645
H22A H10C 3.1553 no . 1_545
H22A H10C 3.2096 no . 2_645
H22B V5 3.5816 no . 4_564
H22B O5 2.6626 no . 4_564
H22B O14 3.4166 no . 4_564
H23A O12 3.0066 no . .
H23A C10 3.2882 no . 1_545
H23A C19 3.0434 no . 3_766
H23A H10A 3.2845 no . 1_545
H23A H10C 2.4856 no . 1_545
H23A H19A 2.9578 no . 3_766
H23A H19B 3.0326 no . 3_766
H23A H19C 2.6345 no . 3_766
H23B O12 3.1977 no . .
H23B H13A 3.2125 no . 4_564
H23B H13B 3.4147 no . 4_564
H23B H14B 3.1030 no . 3_766
H23B H19A 3.2653 no . 3_766
H23B H19C 3.4952 no . 3_766
H24A V1 3.5553 no . 4_564
H24A O5 3.0366 no . 4_564
H24A O10 2.6089 no . 4_564
H24A H4C 3.2960 no . 4_564
H24A H8B 3.4931 no . 2_645
H24A H13B 3.1445 no . 4_564
H24B C8 3.1596 no . 2_645
H24B H4C 2.9596 no . 4_564
H24B H8A 2.8351 no . 2_645
H24B H8B 2.7049 no . 2_645
H24B H8C 3.4910 no . 2_645
H24B H9B 3.2431 no . 1_545
H24B H10C 3.4436 no . 1_545
H24C C19 3.2743 no . 3_766
H24C H19A 2.7316 no . 3_766
H24C H19B 3.0401 no . 3_766
H24C H19C 3.5908 no . 3_766
H25A V5 3.1756 no . 3_666
H25A O5 3.3443 no . 3_666
H25A O6 3.0723 no . .
H25A O9 2.6142 no . 3_666
H25A O14 2.6367 no . 3_666
H25B O6 3.0602 no . .
H25B O9 3.5836 no . 3_666
H25B H29B 3.5703 no . .
H26A Cl1 2.9822 no . 2_655
H27A O13 3.4471 no . 3_666
H27A C5 3.0130 no . 3_676
H27A C15 3.5413 no . 3_666
H27A H5A 2.6135 no . 3_676
H27A H5B 3.3909 no . 3_676
H27A H5C 2.6229 no . 3_676
H27A H15A 3.1859 no . 3_666
H27A H15B 3.0144 no . 3_666
H27B V2 3.4536 no . .
H27B V4 3.2806 no . 3_666
H27B O9 2.5756 no . 3_666
H27B O11 2.9026 no . .
H27B O13 2.7012 no . 3_666
H27B O16 3.5912 no . 3_676
H27B H5A 3.2087 no . 3_676
H27B H5C 3.5858 no . 3_676
H27B H15A 3.5894 no . 3_666
H28A Cl1 3.3227 no . 2_655
H28A H5C 3.2514 no . 3_676
H28A H8C 3.0801 no . .
H28A H9C 3.3948 no . .
H28A H9C 3.4083 no . 2_655
H28B Cl1 3.4944 no . .
H28B O11 3.2161 no . .
H28B O17 3.5013 no . .
H28B H9C 3.0908 no . .
H28B H29B 3.0211 no . .
H28C Ru1 3.5434 no . .
H28C O11 3.1554 no . .
H28C O16 2.7845 no . 3_676
H28C O17 2.8079 no . .
H28C C5 3.3251 no . 3_676
H28C C8 3.5735 no . .
H28C H5A 3.2313 no . 3_676
H28C H5C 2.6162 no . 3_676
H28C H8C 2.6556 no . .
H28C H9C 3.0799 no . .
H29A O15 3.1953 no . .
H29A O17 2.9287 no . .
H29A C9 3.3444 no . .
H29A H3B 2.8926 no . .
H29A H9A 2.8007 no . .
H29A H9C 3.0289 no . .
H29B V2 3.0543 no . .
H29B O2 3.3302 no . .
H29B O6 2.4955 no . .
H29B O11 2.5060 no . .
H29B O15 3.4154 no . .
H29B O17 3.1667 no . .
H29B H9C 3.4854 no . .
H29B H25B 3.5703 no . .
H29B H28B 3.0211 no . .
H30A V3 3.4374 no . .
H30A O3 2.9836 no . .
H30A O6 2.8696 no . .
H30A O12 3.2164 no . .
H30A O20 2.6459 no . 3_766
H30A O21 3.5857 no . .
H30A C14 3.2473 no . 3_766
H30A H14B 3.2980 no . 3_766
H30A H14C 2.4268 no . 3_766
H30B O2 2.7222 no . .
H30B O3 3.0893 no . .
H30B O6 3.1610 no . .
H30B O15 3.3386 no . .
H30B O21 3.3560 no . .
H30B H3B 2.8493 no . .
H30B H4B 2.9784 no . .
H30B H20C 3.1488 no . .

#==============================================================================
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.000 0.043 0.250 242 64 ' '
2 0.000 -0.043 0.750 242 64 ' '
_platon_squeeze_details          
;
;


data_global_1

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one
# structure analysis in the CIF.

#==============================================================================
# End of CIF
#==============================================================================

# Attachment 'Ru2-piv_Mo6O19_miyasaka.cif'

data_Ru2-piv_Mo6O19
#TrackingRef 'Ru2-piv_Mo6O19_miyasaka.cif'


#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C39 H78 Cl4 Mo6 N O27 Ru2'
_chemical_formula_moiety         'C39 H78 Cl4 Mo6 N O27 Ru2'
_chemical_formula_weight         1912.63
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_Int_Tables_number      62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2+Z
3 +X,1/2-Y,+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,1/2-Z
7 -X,1/2+Y,-Z
8 1/2+X,+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   39.7827(10)
_cell_length_b                   13.3368(3)
_cell_length_c                   12.0345(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     6385.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15649
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      30.35
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.001
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3772.00
_exptl_absorpt_coefficient_mu    1.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_T_max  0.998

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            49429
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F².
R-factor (gt) are based on F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             5863
_reflns_number_gt                5398
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1080
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5837
_refine_ls_number_parameters     457
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0620P)²+29.6637P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         1.490
_refine_diff_density_min         -2.340
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;
O O 0.0106 0.0060
;
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)
;
Mo Mo -1.6832 0.6857
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 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)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.605797(13) 0.7500 0.18555(4) 0.01560(13) Uani 1.0 4 d . . .
Ru2 Ru 0.597016(13) 0.7500 0.37152(4) 0.01657(14) Uani 1.0 4 d . . .
Mo1 Mo 0.545661(14) 0.7500 -0.17167(5) 0.01971(15) Uani 1.0 4 d . . .
Mo2 Mo 0.612119(10) 0.62519(3) -0.08925(3) 0.01800(12) Uani 1.0 8 d . . .
Mo3 Mo 0.591690(10) 0.62576(3) -0.35245(3) 0.01617(12) Uani 1.0 8 d . . .
Mo4 Mo 0.658194(13) 0.7500 -0.26950(5) 0.01975(15) Uani 1.0 4 d . . .
Cl1 Cl 0.68534(8) 0.2500 0.0753(3) 0.0756(9) Uani 1.0 4 d . . .
Cl2 Cl 0.75087(12) 0.2500 -0.0276(4) 0.172(3) Uani 1.0 4 d . . .
Cl3 Cl 0.72933(7) 0.7500 0.1889(2) 0.0634(7) Uani 1.0 4 d . . .
Cl4 Cl 0.76895(6) 0.7500 -0.0606(3) 0.0656(8) Uani 1.0 4 d . . .
O1 O 0.50404(13) 0.7500 -0.1461(5) 0.0351(13) Uani 1.0 4 d . . .
O2 O 0.56244(8) 0.6482(3) -0.0845(3) 0.0217(7) Uani 1.0 8 d . . .
O3 O 0.60210(10) 0.7500 -0.2212(3) 0.0128(9) Uani 1.0 4 d . . .
O4 O 0.54951(8) 0.6530(3) -0.3000(3) 0.0214(7) Uani 1.0 8 d . . .
O5 O 0.59086(11) 0.7500 -0.4405(3) 0.0168(9) Uani 1.0 4 d . . .
O6 O 0.58629(9) 0.5342(3) -0.4465(3) 0.0261(8) Uani 1.0 8 d . . .
O7 O 0.60212(8) 0.5499(3) -0.2211(3) 0.0196(7) Uani 1.0 8 d . . .
O8 O 0.64166(8) 0.6483(3) -0.3570(3) 0.0200(7) Uani 1.0 8 d . . .
O9 O 0.70008(12) 0.7500 -0.2917(5) 0.0365(13) Uani 1.0 4 d . . .
O10 O 0.65472(8) 0.6526(3) -0.1409(3) 0.0242(7) Uani 1.0 8 d . . .
O11 O 0.61775(10) 0.5334(3) 0.0049(3) 0.0297(8) Uani 1.0 8 d . . .
O12 O 0.61344(12) 0.7500 -0.0013(4) 0.0208(10) Uani 1.0 4 d . . .
O13 O 0.56999(8) 0.6453(3) 0.1689(3) 0.0209(7) Uani 1.0 8 d . . .
O14 O 0.56102(8) 0.6458(3) 0.3525(3) 0.0231(7) Uani 1.0 8 d . . .
O15 O 0.64088(8) 0.6413(3) 0.2037(3) 0.0226(7) Uani 1.0 8 d . . .
O16 O 0.63166(8) 0.6412(3) 0.3874(3) 0.0235(7) Uani 1.0 8 d . . .
N1 N 0.62964(15) 0.2500 -0.2574(5) 0.0257(13) Uani 1.0 4 d . . .
C1 C 0.64527(12) 0.6044(4) 0.3005(4) 0.0244(10) Uani 1.0 8 d . . .
C2 C 0.66641(14) 0.5111(5) 0.3137(5) 0.0375(14) Uani 1.0 8 d . . .
C3 C 0.6420(3) 0.4262(6) 0.3346(10) 0.087(4) Uani 1.0 8 d . . .
C4 C 0.6892(2) 0.5254(8) 0.4149(7) 0.078(3) Uani 1.0 8 d . . .
C5 C 0.6871(2) 0.4908(6) 0.2117(6) 0.064(3) Uani 1.0 8 d . . .
C6 C 0.55427(12) 0.6150(4) 0.2549(4) 0.0232(10) Uani 1.0 8 d . . .
C7 C 0.52645(13) 0.5396(4) 0.2407(5) 0.0324(12) Uani 1.0 8 d . . .
C8 C 0.5184(7) 0.514(3) 0.120(2) 0.038(6) Uiso 0.2500 8 d . . .
C9 C 0.5344(7) 0.471(2) 0.120(3) 0.039(6) Uiso 0.2500 8 d . . .
C10 C 0.5419(7) 0.449(3) 0.186(3) 0.047(7) Uiso 0.2500 8 d . . .
C11 C 0.5466(6) 0.4386(16) 0.243(3) 0.028(5) Uiso 0.2500 8 d . . .
C12 C 0.5347(7) 0.439(2) 0.307(3) 0.033(7) Uiso 0.2500 8 d . . .
C13 C 0.5260(8) 0.462(3) 0.333(3) 0.033(6) Uiso 0.2500 8 d . . .
C14 C 0.5107(8) 0.514(3) 0.353(2) 0.035(7) Uiso 0.2500 8 d . . .
C15 C 0.5029(6) 0.5459(18) 0.3457(16) 0.015(5) Uiso 0.2500 8 d . . .
C16 C 0.4926(8) 0.589(3) 0.296(3) 0.052(7) Uiso 0.2500 8 d . . .
C17 C 0.4954(8) 0.587(3) 0.201(3) 0.052(8) Uiso 0.2500 8 d . . .
C18 C 0.4992(7) 0.604(3) 0.155(3) 0.039(6) Uiso 0.2500 8 d . . .
C19 C 0.5067(6) 0.558(2) 0.1416(18) 0.024(5) Uiso 0.2500 8 d . . .
C20 C 0.6077(3) 0.2964(9) -0.3514(9) 0.035(3) Uani 0.5000 8 d . . .
C21 C 0.5794(3) 0.2500 -0.3876(10) 0.089(5) Uani 1.0 4 d . . .
C22 C 0.5630(4) 0.2500 -0.4933(11) 0.104(6) Uani 1.0 4 d . . .
C23 C 0.5287(6) 0.2785(12) -0.5181(19) 0.111(9) Uani 0.5000 8 d . . .
C24 C 0.6086(3) 0.2819(7) -0.1598(10) 0.028(3) Uani 0.5000 8 d . . .
C25 C 0.5846(3) 0.2961(9) -0.1131(11) 0.040(3) Uani 0.5000 8 d . . .
C26 C 0.5665(2) 0.2500 -0.0099(8) 0.046(3) Uani 1.0 4 d . . .
C27 C 0.5914(3) 0.2500 0.0886(8) 0.059(3) Uani 1.0 4 d . . .
C28 C 0.6507(3) 0.3353(8) -0.3003(12) 0.036(3) Uani 0.5000 8 d . . .
C29 C 0.6758(4) 0.3759(10) -0.2162(13) 0.039(3) Uani 0.5000 8 d . . .
C30 C 0.69894(17) 0.4573(5) -0.2598(10) 0.075(3) Uani 1.0 8 d . . .
C31 C 0.7203(3) 0.5027(12) -0.1842(14) 0.057(4) Uani 0.5000 8 d . . .
C32 C 0.6528(3) 0.3393(8) -0.2138(11) 0.030(3) Uani 0.5000 8 d . . .
C33 C 0.6784(4) 0.3782(11) -0.2950(15) 0.050(4) Uani 0.5000 8 d . . .
C34 C 0.7233(4) 0.5127(12) -0.3030(17) 0.067(5) Uani 0.5000 8 d . . .
C35 C 0.7289(4) 0.2500 0.0817(13) 0.159(11) Uani 1.0 4 d . . .
C36 C 0.7093(2) 0.7500 0.0537(7) 0.045(3) Uani 1.0 4 d . . .
C37 C 0.7302(3) 0.6902(12) -0.0252(12) 0.051(4) Uani 0.5000 8 d . . .
H3A H 0.6290 0.4401 0.4021 0.1042 Uiso 1.0 8 calc R . .
H3B H 0.6544 0.3634 0.3439 0.1042 Uiso 1.0 8 calc R . .
H3C H 0.6266 0.4201 0.2712 0.1042 Uiso 1.0 8 calc R . .
H4A H 0.7037 0.5838 0.4031 0.0935 Uiso 1.0 8 calc R . .
H4B H 0.7031 0.4655 0.4252 0.0935 Uiso 1.0 8 calc R . .
H4C H 0.6754 0.5362 0.4812 0.0935 Uiso 1.0 8 calc R . .
H5A H 0.6722 0.4825 0.1475 0.0773 Uiso 1.0 8 calc R . .
H5B H 0.7002 0.4295 0.2226 0.0773 Uiso 1.0 8 calc R . .
H5C H 0.7023 0.5473 0.1985 0.0773 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 Ru2 2.2652(7) yes . .
Ru1 O12 2.269(5) yes . .
Ru1 O13 2.004(4) yes . .
Ru1 O13 2.004(4) yes . 3_565
Ru1 O15 2.024(4) yes . .
Ru1 O15 2.024(4) yes . 3_565
Ru2 O5 2.275(4) yes . 1_556
Ru2 O14 2.009(4) yes . .
Ru2 O14 2.009(4) yes . 3_565
Ru2 O16 2.010(4) yes . .
Ru2 O16 2.010(4) yes . 3_565
Mo1 O1 1.684(6) yes . .
Mo1 O2 1.841(4) yes . .
Mo1 O2 1.841(4) yes . 3_565
Mo1 O3 2.323(4) yes . .
Mo1 O4 2.020(4) yes . .
Mo1 O4 2.020(4) yes . 3_565
Mo2 O2 2.001(4) yes . .
Mo2 O3 2.335(3) yes . .
Mo2 O7 1.919(3) yes . .
Mo2 O10 1.842(4) yes . .
Mo2 O11 1.684(4) yes . .
Mo2 O12 1.973(3) yes . .
Mo3 O3 2.326(3) yes . .
Mo3 O4 1.829(4) yes . .
Mo3 O5 1.967(2) yes . .
Mo3 O6 1.679(4) yes . .
Mo3 O7 1.922(3) yes . .
Mo3 O8 2.011(4) yes . .
Mo4 O3 2.306(4) yes . .
Mo4 O8 1.839(4) yes . .
Mo4 O8 1.839(4) yes . 3_565
Mo4 O9 1.688(5) yes . .
Mo4 O10 2.026(4) yes . .
Mo4 O10 2.026(4) yes . 3_565
Cl1 C35 1.735(17) yes . .
Cl2 C35 1.579(17) yes . .
Cl3 C36 1.812(9) yes . .
Cl4 C37 1.787(13) yes . .
Cl4 C37 1.787(13) yes . 3_565
O13 C6 1.275(6) yes . .
O14 C6 1.273(6) yes . .
O15 C1 1.277(6) yes . .
O16 C1 1.275(6) yes . .
N1 C20 1.558(13) yes . .
N1 C20 1.558(13) yes . 3_555
N1 C24 1.504(12) yes . .
N1 C24 1.504(12) yes . 3_555
N1 C28 1.504(12) yes . .
N1 C28 1.504(12) yes . 3_555
N1 C32 1.595(12) yes . .
N1 C32 1.595(12) yes . 3_555
C1 C2 1.510(8) yes . .
C2 C3 1.514(10) yes . .
C2 C4 1.530(10) yes . .
C2 C5 1.502(10) yes . .
C6 C7 1.505(8) yes . .
C7 C8 1.53(3) yes . .
C7 C9 1.75(3) yes . .
C7 C10 1.50(3) yes . .
C7 C11 1.57(3) yes . .
C7 C12 1.59(3) yes . .
C7 C13 1.52(3) yes . .
C7 C14 1.53(3) yes . .
C7 C15 1.58(2) yes . .
C7 C16 1.64(3) yes . .
C7 C17 1.47(4) yes . .
C7 C18 1.73(3) yes . .
C7 C19 1.45(3) yes . .
C8 C9 0.86(4) yes . .
C8 C10 1.51(5) yes . .
C8 C17 1.66(5) yes . .
C8 C18 1.48(5) yes . .
C8 C19 0.80(4) yes . .
C9 C10 0.90(5) yes . .
C9 C11 1.62(4) yes . .
C9 C19 1.62(4) yes . .
C10 C11 0.72(5) yes . .
C10 C12 1.49(5) yes . .
C10 C13 1.89(5) yes . .
C11 C12 0.91(4) yes . .
C11 C13 1.40(4) yes . .
C12 C13 0.56(4) yes . .
C12 C14 1.49(5) yes . .
C12 C15 1.96(4) yes . .
C13 C14 0.95(5) yes . .
C13 C15 1.46(4) yes . .
C14 C15 0.54(4) yes . .
C14 C16 1.41(5) yes . .
C15 C16 0.93(4) yes . .
C15 C17 1.85(5) yes . .
C16 C17 1.15(5) yes . .
C16 C18 1.73(5) yes . .
C16 C19 1.98(4) yes . .
C17 C18 0.62(5) yes . .
C17 C19 0.93(5) yes . .
C18 C19 0.70(4) yes . .
C20 C20 1.238(16) yes . 3_555
C20 C21 1.356(16) yes . .
C20 C28 1.893(17) yes . .
C21 C22 1.430(19) yes . .
C22 C23 1.45(3) yes . .
C22 C23 1.45(3) yes . 3_555
C23 C23 0.76(3) yes . 3_555
C24 C24 0.852(14) yes . 3_555
C24 C25 1.126(16) yes . .
C24 C25 1.522(16) yes . 3_555
C25 C25 1.230(17) yes . 3_555
C25 C26 1.561(15) yes . .
C26 C27 1.545(14) yes . .
C28 C29 1.521(19) yes . .
C28 C32 1.045(19) yes . .
C28 C33 1.244(18) yes . .
C29 C30 1.517(15) yes . .
C29 C32 1.038(17) yes . .
C29 C33 0.96(3) yes . .
C30 C31 1.385(17) yes . .
C30 C33 1.399(16) yes . .
C30 C34 1.326(18) yes . .
C31 C34 1.44(3) yes . .
C32 C33 1.50(2) yes . .
C36 C37 1.493(16) yes . .
C36 C37 1.493(16) yes . 3_565
C37 C37 1.59(3) yes . 3_565
C3 H3A 0.980 no . .
C3 H3B 0.980 no . .
C3 H3C 0.980 no . .
C4 H4A 0.980 no . .
C4 H4B 0.980 no . .
C4 H4C 0.980 no . .
C5 H5A 0.980 no . .
C5 H5B 0.980 no . .
C5 H5C 0.980 no . .

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_2
_geom_angle_site_symmetry_3
Ru2 Ru1 O12 178.83(13) yes . . .
Ru2 Ru1 O13 89.38(9) yes . . .
Ru2 Ru1 O13 89.38(9) yes . . 3_565
Ru2 Ru1 O15 89.99(9) yes . . .
Ru2 Ru1 O15 89.99(9) yes . . 3_565
O12 Ru1 O13 89.78(13) yes . . .
O12 Ru1 O13 89.78(13) yes . . 3_565
O12 Ru1 O15 90.83(13) yes . . .
O12 Ru1 O15 90.83(13) yes . . 3_565
O13 Ru1 O13 88.27(13) yes . . 3_565
O13 Ru1 O15 90.12(13) yes . . .
O13 Ru1 O15 178.28(13) yes . . 3_565
O13 Ru1 O15 178.28(13) yes 3_565 . .
O13 Ru1 O15 90.12(13) yes 3_565 . 3_565
O15 Ru1 O15 91.47(14) yes . . 3_565
Ru1 Ru2 O5 177.31(12) yes . . 1_556
Ru1 Ru2 O14 89.85(10) yes . . .
Ru1 Ru2 O14 89.85(10) yes . . 3_565
Ru1 Ru2 O16 89.32(10) yes . . .
Ru1 Ru2 O16 89.32(10) yes . . 3_565
O5 Ru2 O14 92.09(12) yes 1_556 . .
O5 Ru2 O14 92.09(12) yes 1_556 . 3_565
O5 Ru2 O16 88.81(12) yes 1_556 . .
O5 Ru2 O16 88.81(12) yes 1_556 . 3_565
O14 Ru2 O14 87.59(14) yes . . 3_565
O14 Ru2 O16 90.00(14) yes . . .
O14 Ru2 O16 177.45(14) yes . . 3_565
O14 Ru2 O16 177.45(14) yes 3_565 . .
O14 Ru2 O16 90.00(14) yes 3_565 . 3_565
O16 Ru2 O16 92.40(14) yes . . 3_565
O1 Mo1 O2 104.62(17) yes . . .
O1 Mo1 O2 104.62(17) yes . . 3_565
O1 Mo1 O3 175.7(3) yes . . .
O1 Mo1 O4 102.37(18) yes . . .
O1 Mo1 O4 102.37(18) yes . . 3_565
O2 Mo1 O2 95.02(14) yes . . 3_565
O2 Mo1 O3 78.21(12) yes . . .
O2 Mo1 O4 86.33(14) yes . . .
O2 Mo1 O4 151.67(14) yes . . 3_565
O2 Mo1 O3 78.21(12) yes 3_565 . .
O2 Mo1 O4 151.67(14) yes 3_565 . .
O2 Mo1 O4 86.33(14) yes 3_565 . 3_565
O3 Mo1 O4 74.37(12) yes . . .
O3 Mo1 O4 74.37(12) yes . . 3_565
O4 Mo1 O4 79.63(13) yes . . 3_565
O2 Mo2 O3 75.01(14) yes . . .
O2 Mo2 O7 84.22(13) yes . . .
O2 Mo2 O10 152.64(14) yes . . .
O2 Mo2 O11 102.94(17) yes . . .
O2 Mo2 O12 83.19(17) yes . . .
O3 Mo2 O7 77.02(12) yes . . .
O3 Mo2 O10 77.66(15) yes . . .
O3 Mo2 O11 177.65(17) yes . . .
O3 Mo2 O12 76.58(14) yes . . .
O7 Mo2 O10 90.89(14) yes . . .
O7 Mo2 O11 101.74(15) yes . . .
O7 Mo2 O12 152.91(16) yes . . .
O10 Mo2 O11 104.41(17) yes . . .
O10 Mo2 O12 89.38(18) yes . . .
O11 Mo2 O12 104.41(17) yes . . .
O3 Mo3 O4 77.73(14) yes . . .
O3 Mo3 O5 76.63(12) yes . . .
O3 Mo3 O6 176.99(16) yes . . .
O3 Mo3 O7 77.18(12) yes . . .
O3 Mo3 O8 74.70(14) yes . . .
O4 Mo3 O5 90.18(16) yes . . .
O4 Mo3 O6 105.06(16) yes . . .
O4 Mo3 O7 91.07(14) yes . . .
O4 Mo3 O8 152.42(14) yes . . .
O5 Mo3 O6 104.33(15) yes . . .
O5 Mo3 O7 152.88(14) yes . . .
O5 Mo3 O8 82.89(16) yes . . .
O6 Mo3 O7 101.48(15) yes . . .
O6 Mo3 O8 102.52(15) yes . . .
O7 Mo3 O8 83.54(13) yes . . .
O3 Mo4 O8 78.36(12) yes . . .
O3 Mo4 O8 78.36(12) yes . . 3_565
O3 Mo4 O9 174.5(3) yes . . .
O3 Mo4 O10 75.01(12) yes . . .
O3 Mo4 O10 75.01(12) yes . . 3_565
O8 Mo4 O8 95.08(14) yes . . 3_565
O8 Mo4 O9 105.22(17) yes . . .
O8 Mo4 O10 86.55(14) yes . . .
O8 Mo4 O10 152.42(14) yes . . 3_565
O8 Mo4 O9 105.22(17) yes 3_565 . .
O8 Mo4 O10 152.42(14) yes 3_565 . .
O8 Mo4 O10 86.55(14) yes 3_565 . 3_565
O9 Mo4 O10 100.86(18) yes . . .
O9 Mo4 O10 100.86(18) yes . . 3_565
O10 Mo4 O10 79.81(14) yes . . 3_565
C37 Cl4 C37 53.0(7) yes . . 3_565
Mo1 O2 Mo2 117.08(16) yes . . .
Mo1 O3 Mo2 89.45(12) yes . . .
Mo1 O3 Mo2 89.45(12) yes . . 3_565
Mo1 O3 Mo3 90.12(12) yes . . .
Mo1 O3 Mo3 90.12(12) yes . . 3_565
Mo1 O3 Mo4 179.73(19) yes . . .
Mo2 O3 Mo2 90.95(13) yes . . 3_565
Mo2 O3 Mo3 89.105(14) yes . . .
Mo2 O3 Mo3 179.6(2) yes . . 3_565
Mo2 O3 Mo4 90.36(12) yes . . .
Mo2 O3 Mo3 179.6(2) yes 3_565 . .
Mo2 O3 Mo3 89.105(14) yes 3_565 . 3_565
Mo2 O3 Mo4 90.36(12) yes 3_565 . .
Mo3 O3 Mo3 90.84(13) yes . . 3_565
Mo3 O3 Mo4 90.06(12) yes . . .
Mo3 O3 Mo4 90.06(12) yes 3_565 . .
Mo1 O4 Mo3 117.42(17) yes . . .
Ru2 O5 Mo3 122.26(10) yes 1_554 . .
Ru2 O5 Mo3 122.26(10) yes 1_554 . 3_565
Mo3 O5 Mo3 114.78(18) yes . . 3_565
Mo2 O7 Mo3 116.69(16) yes . . .
Mo3 O8 Mo4 116.62(16) yes . . .
Mo2 O10 Mo4 116.60(17) yes . . .
Ru1 O12 Mo2 121.87(13) yes . . .
Ru1 O12 Mo2 121.87(13) yes . . 3_565
Mo2 O12 Mo2 115.0(3) yes . . 3_565
Ru1 O13 C6 119.3(3) yes . . .
Ru2 O14 C6 118.6(3) yes . . .
Ru1 O15 C1 117.9(3) yes . . .
Ru2 O16 C1 119.4(3) yes . . .
C20 N1 C20 46.8(7) yes . . 3_555
C20 N1 C24 98.2(7) yes . . .
C20 N1 C24 111.6(7) yes . . 3_555
C20 N1 C28 76.3(7) yes . . .
C20 N1 C28 111.4(8) yes . . 3_555
C20 N1 C32 105.4(6) yes . . .
C20 N1 C32 149.3(7) yes . . 3_555
C20 N1 C24 111.6(7) yes 3_555 . .
C20 N1 C24 98.2(7) yes 3_555 . 3_555
C20 N1 C28 111.4(8) yes 3_555 . .
C20 N1 C28 76.3(7) yes 3_555 . 3_555
C20 N1 C32 149.3(7) yes 3_555 . .
C20 N1 C32 105.4(6) yes 3_555 . 3_555
C24 N1 C24 32.9(6) yes . . 3_555
C24 N1 C28 111.3(6) yes . . .
C24 N1 C28 142.4(7) yes . . 3_555
C24 N1 C32 81.5(6) yes . . .
C24 N1 C32 106.0(7) yes . . 3_555
C24 N1 C28 142.4(7) yes 3_555 . .
C24 N1 C28 111.3(6) yes 3_555 . 3_555
C24 N1 C32 106.0(7) yes 3_555 . .
C24 N1 C32 81.5(6) yes 3_555 . 3_555
C28 N1 C28 98.2(7) yes . . 3_555
C28 N1 C32 39.3(7) yes . . .
C28 N1 C32 110.8(7) yes . . 3_555
C28 N1 C32 110.8(7) yes 3_555 . .
C28 N1 C32 39.3(7) yes 3_555 . 3_555
C32 N1 C32 96.7(7) yes . . 3_555
O15 C1 O16 122.8(5) yes . . .
O15 C1 C2 119.3(5) yes . . .
O16 C1 C2 117.9(5) yes . . .
C1 C2 C3 106.0(5) yes . . .
C1 C2 C4 108.1(6) yes . . .
C1 C2 C5 111.6(5) yes . . .
C3 C2 C4 110.0(7) yes . . .
C3 C2 C5 110.6(7) yes . . .
C4 C2 C5 110.4(6) yes . . .
O13 C6 O14 122.9(5) yes . . .
O13 C6 C7 118.8(5) yes . . .
O14 C6 C7 118.4(5) yes . . .
C6 C7 C8 114.2(12) yes . . .
C6 C7 C9 108.1(10) yes . . .
C6 C7 C10 106.6(12) yes . . .
C6 C7 C11 101.3(9) yes . . .
C6 C7 C12 110.7(11) yes . . .
C6 C7 C13 112.4(12) yes . . .
C6 C7 C14 110.6(13) yes . . .
C6 C7 C15 108.1(9) yes . . .
C6 C7 C16 107.0(12) yes . . .
C6 C7 C17 111.5(14) yes . . .
C6 C7 C18 101.3(11) yes . . .
C6 C7 C19 112.1(11) yes . . .
C8 C7 C9 29.3(14) yes . . .
C8 C7 C10 59.4(17) yes . . .
C8 C7 C11 86.1(15) yes . . .
C8 C7 C12 109.4(16) yes . . .
C8 C7 C13 122.9(16) yes . . .
C8 C7 C14 134.9(16) yes . . .
C8 C7 C15 130.6(14) yes . . .
C8 C7 C16 107.5(16) yes . . .
C8 C7 C17 67.0(18) yes . . .
C8 C7 C18 53.8(16) yes . . .
C8 C7 C19 30.9(15) yes . . .
C9 C7 C10 31.1(16) yes . . .
C9 C7 C11 58.1(14) yes . . .
C9 C7 C12 86.5(14) yes . . .
C9 C7 C13 104.8(15) yes . . .
C9 C7 C14 133.9(16) yes . . .
C9 C7 C15 143.5(13) yes . . .
C9 C7 C16 133.9(15) yes . . .
C9 C7 C17 96.1(17) yes . . .
C9 C7 C18 82.8(14) yes . . .
C9 C7 C19 60.2(14) yes . . .
C10 C7 C11 27.1(17) yes . . .
C10 C7 C12 57.3(17) yes . . .
C10 C7 C13 77.2(18) yes . . .
C10 C7 C14 111.9(19) yes . . .
C10 C7 C15 129.5(16) yes . . .
C10 C7 C16 146.3(16) yes . . .
C10 C7 C17 123.2(19) yes . . .
C10 C7 C18 113.2(17) yes . . .
C10 C7 C19 90.0(17) yes . . .
C11 C7 C12 33.3(15) yes . . .
C11 C7 C13 53.8(15) yes . . .
C11 C7 C14 90.2(17) yes . . .
C11 C7 C15 109.8(14) yes . . .
C11 C7 C16 139.3(15) yes . . .
C11 C7 C17 143.8(16) yes . . .
C11 C7 C18 139.3(15) yes . . .
C11 C7 C19 116.0(15) yes . . .
C12 C7 C13 20.5(16) yes . . .
C12 C7 C14 56.9(17) yes . . .
C12 C7 C15 76.5(14) yes . . .
C12 C7 C16 107.7(16) yes . . .
C12 C7 C17 134.4(17) yes . . .
C12 C7 C18 147.9(15) yes . . .
C12 C7 C19 131.9(16) yes . . .
C13 C7 C14 36.4(17) yes . . .
C13 C7 C15 56.1(14) yes . . .
C13 C7 C16 88.1(16) yes . . .
C13 C7 C17 121.5(18) yes . . .
C13 C7 C18 140.3(16) yes . . .
C13 C7 C19 135.5(16) yes . . .
C14 C7 C15 19.8(15) yes . . .
C14 C7 C16 52.8(17) yes . . .
C14 C7 C17 92.3(19) yes . . .
C14 C7 C18 112.6(16) yes . . .
C14 C7 C19 122.9(15) yes . . .
C15 C7 C16 33.4(14) yes . . .
C15 C7 C17 74.8(17) yes . . .
C15 C7 C18 94.6(13) yes . . .
C15 C7 C19 109.1(12) yes . . .
C16 C7 C17 42.8(18) yes . . .
C16 C7 C18 61.7(15) yes . . .
C16 C7 C19 79.4(15) yes . . .
C17 C7 C18 20.3(17) yes . . .
C17 C7 C19 37.0(17) yes . . .
C18 C7 C19 23.3(15) yes . . .
C7 C8 C9 90(3) yes . . .
C7 C8 C10 59.4(17) yes . . .
C7 C8 C17 54.8(15) yes . . .
C7 C8 C18 69.9(17) yes . . .
C7 C8 C19 69(3) yes . . .
C9 C8 C10 32(3) yes . . .
C9 C8 C17 143(4) yes . . .
C9 C8 C18 157(4) yes . . .
C9 C8 C19 158(5) yes . . .
C10 C8 C17 112(3) yes . . .
C10 C8 C18 129(3) yes . . .
C10 C8 C19 128(4) yes . . .
C17 C8 C18 21.8(18) yes . . .
C17 C8 C19 17(3) yes . . .
C18 C8 C19 6(3) yes . . .
C7 C9 C8 61(3) yes . . .
C7 C9 C10 59(3) yes . . .
C7 C9 C11 55.4(12) yes . . .
C7 C9 C19 50.8(11) yes . . .
C8 C9 C10 118(4) yes . . .
C8 C9 C11 114(3) yes . . .
C8 C9 C19 10(2) yes . . .
C10 C9 C11 4(3) yes . . .
C10 C9 C19 108(3) yes . . .
C11 C9 C19 104.3(19) yes . . .
C7 C10 C8 61.2(15) yes . . .
C7 C10 C9 90(3) yes . . .
C7 C10 C11 81(4) yes . . .
C7 C10 C12 64.4(18) yes . . .
C7 C10 C13 51.7(15) yes . . .
C8 C10 C9 30(3) yes . . .
C8 C10 C11 141(4) yes . . .
C8 C10 C12 117(3) yes . . .
C8 C10 C13 104(2) yes . . .
C9 C10 C11 171(5) yes . . .
C9 C10 C12 146(4) yes . . .
C9 C10 C13 134(4) yes . . .
C11 C10 C12 27(3) yes . . .
C11 C10 C13 39(3) yes . . .
C12 C10 C13 13.5(15) yes . . .
C7 C11 C9 66.5(14) yes . . .
C7 C11 C10 72(3) yes . . .
C7 C11 C12 75(3) yes . . .
C7 C11 C13 61.3(16) yes . . .
C9 C11 C10 5(3) yes . . .
C9 C11 C12 128(3) yes . . .
C9 C11 C13 118(2) yes . . .
C10 C11 C12 132(4) yes . . .
C10 C11 C13 122(4) yes . . .
C12 C11 C13 14(3) yes . . .
C7 C12 C10 58.3(16) yes . . .
C7 C12 C11 72(3) yes . . .
C7 C12 C13 72(4) yes . . .
C7 C12 C14 59.4(15) yes . . .
C7 C12 C15 51.3(10) yes . . .
C10 C12 C11 21(2) yes . . .
C10 C12 C13 128(5) yes . . .
C10 C12 C14 115(3) yes . . .
C10 C12 C15 107(2) yes . . .
C11 C12 C13 144(6) yes . . .
C11 C12 C14 131(4) yes . . .
C11 C12 C15 123(3) yes . . .
C13 C12 C14 13(4) yes . . .
C13 C12 C15 21(4) yes . . .
C14 C12 C15 8.4(13) yes . . .
C7 C13 C10 51.1(13) yes . . .
C7 C13 C11 64.9(16) yes . . .
C7 C13 C12 87(5) yes . . .
C7 C13 C14 72(3) yes . . .
C7 C13 C15 63.9(15) yes . . .
C10 C13 C11 18.8(14) yes . . .
C10 C13 C12 38(4) yes . . .
C10 C13 C14 121(3) yes . . .
C10 C13 C15 112(2) yes . . .
C11 C13 C12 22(4) yes . . .
C11 C13 C14 137(4) yes . . .
C11 C13 C15 129(3) yes . . .
C12 C13 C14 159(6) yes . . .
C12 C13 C15 150(5) yes . . .
C14 C13 C15 8.9(19) yes . . .
C7 C14 C12 63.7(16) yes . . .
C7 C14 C13 71(3) yes . . .
C7 C14 C15 85(4) yes . . .
C7 C14 C16 67.5(18) yes . . .
C12 C14 C13 8(2) yes . . .
C12 C14 C15 148(5) yes . . .
C12 C14 C16 128(3) yes . . .
C13 C14 C15 155(5) yes . . .
C13 C14 C16 136(4) yes . . .
C15 C14 C16 20(3) yes . . .
C7 C15 C12 52.2(11) yes . . .
C7 C15 C13 60.0(14) yes . . .
C7 C15 C14 75(4) yes . . .
C7 C15 C16 77(3) yes . . .
C7 C15 C17 50.0(12) yes . . .
C12 C15 C13 8.1(14) yes . . .
C12 C15 C14 24(4) yes . . .
C12 C15 C16 125(3) yes . . .
C12 C15 C17 95.6(16) yes . . .
C13 C15 C14 16(4) yes . . .
C13 C15 C16 133(3) yes . . .
C13 C15 C17 103.5(19) yes . . .
C14 C15 C16 149(5) yes . . .
C14 C15 C17 119(4) yes . . .
C16 C15 C17 30(3) yes . . .
C7 C16 C14 59.7(16) yes . . .
C7 C16 C15 70(3) yes . . .
C7 C16 C17 61(2) yes . . .
C7 C16 C18 61.7(15) yes . . .
C7 C16 C19 46.2(11) yes . . .
C14 C16 C15 11.3(19) yes . . .
C14 C16 C17 115(3) yes . . .
C14 C16 C18 119(3) yes . . .
C14 C16 C19 100(2) yes . . .
C15 C16 C17 127(4) yes . . .
C15 C16 C18 130(3) yes . . .
C15 C16 C19 111(3) yes . . .
C17 C16 C18 8(2) yes . . .
C17 C16 C19 15.6(19) yes . . .
C18 C16 C19 20.3(14) yes . . .
C7 C17 C8 58.2(15) yes . . .
C7 C17 C15 55.2(14) yes . . .
C7 C17 C16 76(3) yes . . .
C7 C17 C18 104(5) yes . . .
C7 C17 C19 70(3) yes . . .
C8 C17 C15 107(2) yes . . .
C8 C17 C16 131(3) yes . . .
C8 C17 C18 63(5) yes . . .
C8 C17 C19 15(2) yes . . .
C15 C17 C16 23.7(19) yes . . .
C15 C17 C18 156(5) yes . . .
C15 C17 C19 121(4) yes . . .
C16 C17 C18 156(6) yes . . .
C16 C17 C19 145(4) yes . . .
C18 C17 C19 49(5) yes . . .
C7 C18 C8 56.3(15) yes . . .
C7 C18 C16 56.6(14) yes . . .
C7 C18 C17 56(4) yes . . .
C7 C18 C19 55(3) yes . . .
C8 C18 C16 105(3) yes . . .
C8 C18 C17 95(5) yes . . .
C8 C18 C19 7(3) yes . . .
C16 C18 C17 16(4) yes . . .
C16 C18 C19 101(4) yes . . .
C17 C18 C19 90(6) yes . . .
C7 C19 C8 80(3) yes . . .
C7 C19 C9 69.0(14) yes . . .
C7 C19 C16 54.5(12) yes . . .
C7 C19 C17 73(3) yes . . .
C7 C19 C18 101(4) yes . . .
C8 C19 C9 11(3) yes . . .
C8 C19 C16 129(3) yes . . .
C8 C19 C17 148(4) yes . . .
C8 C19 C18 167(5) yes . . .
C9 C19 C16 119.4(18) yes . . .
C9 C19 C17 139(3) yes . . .
C9 C19 C18 162(4) yes . . .
C16 C19 C17 19(3) yes . . .
C16 C19 C18 59(4) yes . . .
C17 C19 C18 42(4) yes . . .
N1 C20 C20 66.6(8) yes . . 3_555
N1 C20 C21 121.1(9) yes . . .
N1 C20 C28 50.6(6) yes . . .
C20 C20 C21 62.8(8) yes 3_555 . .
C20 C20 C28 105.9(10) yes 3_555 . .
C21 C20 C28 168.6(10) yes . . .
C20 C21 C20 54.4(9) yes . . 3_555
C20 C21 C22 131.6(10) yes . . .
C20 C21 C22 131.6(10) yes 3_555 . .
C21 C22 C23 127.8(14) yes . . .
C21 C22 C23 127.8(14) yes . . 3_555
C23 C22 C23 30.5(10) yes . . 3_555
C22 C23 C23 75(3) yes . . 3_555
N1 C24 C24 73.5(10) yes . . 3_555
N1 C24 C25 155.6(12) yes . . .
N1 C24 C25 116.4(8) yes . . 3_555
C24 C24 C25 99.6(13) yes 3_555 . .
C24 C24 C25 46.8(10) yes 3_555 . 3_555
C25 C24 C25 52.8(9) yes . . 3_555
C24 C25 C24 33.5(7) yes . . 3_555
C24 C25 C25 80.4(11) yes . . 3_555
C24 C25 C26 136.3(12) yes . . .
C24 C25 C25 46.8(8) yes 3_555 . 3_555
C24 C25 C26 108.3(9) yes 3_555 . .
C25 C25 C26 66.8(8) yes 3_555 . .
C25 C26 C25 46.4(7) yes . . 3_555
C25 C26 C27 108.4(8) yes . . .
C25 C26 C27 108.4(8) yes 3_555 . .
N1 C28 C20 53.1(6) yes . . .
N1 C28 C29 114.0(10) yes . . .
N1 C28 C32 75.0(10) yes . . .
N1 C28 C33 145.6(13) yes . . .
C20 C28 C29 155.2(11) yes . . .
C20 C28 C32 114.2(11) yes . . .
C20 C28 C33 160.8(13) yes . . .
C29 C28 C32 42.9(10) yes . . .
C29 C28 C33 38.8(11) yes . . .
C32 C28 C33 81.7(13) yes . . .
C28 C29 C30 115.0(12) yes . . .
C28 C29 C32 43.3(10) yes . . .
C28 C29 C33 54.7(12) yes . . .
C30 C29 C32 151.8(15) yes . . .
C30 C29 C33 64.3(12) yes . . .
C32 C29 C33 98.0(16) yes . . .
C29 C30 C31 117.2(12) yes . . .
C29 C30 C33 38.0(10) yes . . .
C29 C30 C34 168.2(10) yes . . .
C31 C30 C33 152.5(12) yes . . .
C31 C30 C34 64.2(11) yes . . .
C33 C30 C34 136.8(14) yes . . .
C30 C31 C34 55.9(10) yes . . .
N1 C32 C28 65.7(9) yes . . .
N1 C32 C29 148.4(13) yes . . .
N1 C32 C33 115.8(10) yes . . .
C28 C32 C29 93.8(14) yes . . .
C28 C32 C33 54.9(11) yes . . .
C29 C32 C33 38.9(12) yes . . .
C28 C33 C29 86.5(15) yes . . .
C28 C33 C30 151.6(14) yes . . .
C28 C33 C32 43.4(9) yes . . .
C29 C33 C30 77.7(14) yes . . .
C29 C33 C32 43.1(11) yes . . .
C30 C33 C32 117.3(13) yes . . .
C30 C34 C31 59.9(11) yes . . .
Cl1 C35 Cl2 121.1(10) yes . . .
Cl3 C36 C37 109.0(7) yes . . .
Cl3 C36 C37 109.0(7) yes . . 3_565
C37 C36 C37 64.6(9) yes . . 3_565
Cl4 C37 C36 113.2(9) yes . . .
Cl4 C37 C37 63.5(7) yes . . 3_565
C36 C37 C37 57.7(8) yes . . 3_565
C2 C3 H3A 109.471 no . . .
C2 C3 H3B 109.447 no . . .
C2 C3 H3C 109.474 no . . .
H3A C3 H3B 109.476 no . . .
H3A C3 H3C 109.481 no . . .
H3B C3 H3C 109.477 no . . .
C2 C4 H4A 109.470 no . . .
C2 C4 H4B 109.470 no . . .
C2 C4 H4C 109.491 no . . .
H4A C4 H4B 109.467 no . . .
H4A C4 H4C 109.462 no . . .
H4B C4 H4C 109.467 no . . .
C2 C5 H5A 109.473 no . . .
C2 C5 H5B 109.479 no . . .
C2 C5 H5C 109.469 no . . .
H5A C5 H5B 109.471 no . . .
H5A C5 H5C 109.468 no . . .
H5B C5 H5C 109.467 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_1
_geom_contact_site_symmetry_2
Ru1 C1 2.855(5) no . 3_565
Ru1 C6 2.853(5) no . 3_565
Ru2 C1 2.861(5) no . 3_565
Ru2 C6 2.847(5) no . 3_565
Mo1 O7 3.539(4) no . .
Mo1 O7 3.539(4) no . 3_565
Mo1 O12 3.387(5) no . .
Mo2 O4 3.574(4) no . .
Mo2 O8 3.444(3) no . .
Mo2 O10 3.470(4) no . 3_565
Mo2 O13 3.540(3) no . .
Mo3 O2 3.441(3) no . .
Mo3 O4 3.453(4) no . 3_565
Mo3 O10 3.591(4) no . .
Mo3 O16 3.517(4) no . 1_554
Mo4 O5 3.378(5) no . .
Mo4 O7 3.527(4) no . .
Mo4 O7 3.527(4) no . 3_565
Cl3 Cl4 3.391(5) no . .
O1 C9 3.34(3) no . 5_665
O1 C9 3.34(3) no . 7_655
O1 C10 3.26(3) no . 5_665
O1 C10 3.26(3) no . 7_655
O1 C11 3.43(3) no . 5_665
O1 C11 3.43(3) no . 7_655
O1 C12 3.53(3) no . 5_665
O1 C12 3.53(3) no . 7_655
O2 O13 3.065(5) no . .
O2 C8 3.51(3) no . .
O2 C9 3.59(3) no . .
O3 O7 2.669(3) no . 3_565
O4 C12 3.57(3) no . 5_665
O4 C13 3.40(3) no . 5_665
O4 C14 3.33(4) no . 5_665
O4 C15 3.42(3) no . 5_665
O5 O6 2.885(4) no . 3_565
O5 O8 2.633(5) no . 3_565
O6 O14 3.013(5) no . 1_554
O6 O16 3.048(5) no . 1_554
O8 O16 3.103(5) no . 1_554
O11 O13 3.120(5) no . .
O11 O15 2.939(5) no . .
O13 O14 3.574(5) no . 3_565
O13 O16 3.597(5) no . .
O13 C1 3.432(6) no . .
O13 C6 3.417(6) no . 3_565
O13 C8 2.76(3) no . .
O13 C9 2.78(3) no . .
O13 C10 2.85(3) no . .
O13 C11 3.04(3) no . .
O13 C12 3.51(3) no . .
O13 C13 3.60(3) no . .
O13 C16 3.52(3) no . .
O13 C17 3.09(3) no . .
O13 C18 2.87(3) no . .
O13 C19 2.79(3) no . .
O14 C1 3.454(6) no . .
O14 C6 3.411(6) no . 3_565
O14 C10 3.39(4) no . .
O14 C11 3.11(3) no . .
O14 C12 3.00(3) no . .
O14 C13 2.83(3) no . .
O14 C14 2.67(4) no . .
O14 C15 2.67(3) no . .
O14 C16 2.91(3) no . .
O14 C17 3.28(4) no . .
O14 C18 3.47(3) no . .
O14 C19 3.53(3) no . .
O15 C1 3.590(7) no . 3_565
O15 C3 3.273(10) no . .
O15 C4 3.542(9) no . .
O15 C5 2.723(9) no . .
O15 C6 3.518(6) no . .
O16 C1 3.591(7) no . 3_565
O16 C3 2.966(9) no . .
O16 C4 2.781(10) no . .
O16 C6 3.485(6) no . .
N1 C29 2.538(14) no . 3_555
N1 C33 2.626(15) no . 3_555
C8 C8 3.25(4) no . 5_665
C8 C9 3.57(4) no . 5_665
C8 C19 3.44(4) no . 5_665
C9 C19 3.57(4) no . 5_665
C20 C25 3.013(17) no . .
C20 C25 3.256(17) no . 3_555
C21 C24 3.008(17) no . .
C21 C24 3.008(17) no . 3_555
C21 C25 3.367(18) no . .
C21 C25 3.367(18) no . 3_555
C21 C28 3.233(17) no . 3_555
C24 C27 3.096(15) no . .
C24 C29 3.029(17) no . .
C24 C29 3.470(16) no . 3_555
C24 C33 3.466(18) no . .
C25 C28 3.504(18) no . .
C25 C32 3.028(17) no . .
C25 C32 3.479(17) no . 3_555
C28 C29 3.154(17) no . 3_555
C28 C33 3.054(18) no . 3_555
C29 C29 3.358(18) no . 3_555
C29 C32 3.013(16) no . 3_555
C29 C33 3.521(19) no . 3_555
C31 C32 3.476(18) no . .
C32 C33 3.227(18) no . 3_555
C33 C33 3.42(2) no . 3_555
Cl2 Cl3 3.502(6) no . 2_644
Cl2 O9 3.445(8) no . 2_645
Cl3 Cl2 3.502(6) no . 2_655
O1 C26 3.376(10) no . 5_665
O6 C20 3.477(12) no . .
O7 C28 3.583(12) no . .
O7 C32 3.458(11) no . .
O9 Cl2 3.445(8) no . 2_654
O9 C34 3.300(16) no . .
O9 C34 3.300(16) no . 3_565
O9 C35 3.210(17) no . 2_654
O9 C37 3.516(15) no . .
O9 C37 3.516(15) no . 3_565
O10 C30 3.454(9) no . .
O10 C31 3.326(14) no . .
O10 C36 3.448(9) no . .
O10 C37 3.349(13) no . .
O15 C36 3.573(8) no . .
C5 C34 3.568(16) no . 4_665
C9 C26 3.57(3) no . .
C10 C27 3.51(3) no . .
C11 C27 3.60(3) no . .
C12 C23 3.01(4) no . 1_556
C12 C23 3.59(4) no . 3_556
C13 C23 3.03(4) no . 1_556
C14 C23 3.57(4) no . 1_556
C15 C23 3.37(3) no . 5_665
C16 C23 3.32(4) no . 5_665
C20 O6 3.477(12) no . .
C23 C12 3.01(4) no . 1_554
C23 C12 3.59(4) no . 3_554
C23 C13 3.03(4) no . 1_554
C23 C14 3.57(4) no . 1_554
C23 C15 3.37(3) no . 5_665
C23 C16 3.32(4) no . 5_665
C26 O1 3.376(10) no . 5_665
C26 C9 3.57(3) no . .
C26 C9 3.57(3) no . 3_555
C27 C10 3.51(3) no . .
C27 C10 3.51(3) no . 3_555
C27 C11 3.60(3) no . .
C27 C11 3.60(3) no . 3_555
C28 O7 3.583(12) no . .
C30 O10 3.454(9) no . .
C31 O10 3.326(14) no . .
C31 C37 3.17(3) no . .
C32 O7 3.458(11) no . .
C34 O9 3.300(16) no . .
C34 C5 3.568(16) no . 4_664
C35 O9 3.210(17) no . 2_645
C36 O10 3.448(9) no . .
C36 O10 3.448(9) no . 3_565
C36 O15 3.573(8) no . .
C36 O15 3.573(8) no . 3_565
C37 O9 3.516(15) no . .
C37 O10 3.349(13) no . .
C37 C31 3.17(3) no . .
O6 H3A 2.7896 no . 1_554
O8 H4C 2.7970 no . 1_554
O11 H3C 3.5603 no . .
O11 H5A 2.8450 no . .
O15 H3C 3.1128 no . .
O15 H4A 3.5496 no . .
O15 H5A 2.5486 no . .
O15 H5C 2.7478 no . .
O16 H3A 2.6896 no . .
O16 H3C 3.2701 no . .
O16 H4A 2.9732 no . .
O16 H4C 2.5017 no . .
C1 H3A 2.5909 no . .
C1 H3B 3.2770 no . .
C1 H3C 2.5923 no . .
C1 H4A 2.6471 no . .
C1 H4B 3.3132 no . .
C1 H4C 2.6436 no . .
C1 H5A 2.6799 no . .
C1 H5B 3.3322 no . .
C1 H5C 2.6908 no . .
C3 H4A 3.3373 no . .
C3 H4B 2.7169 no . .
C3 H4C 2.6515 no . .
C3 H5A 2.6598 no . .
C3 H5B 2.6814 no . .
C3 H5C 3.3253 no . .
C4 H3A 2.6552 no . .
C4 H3B 2.7042 no . .
C4 H3C 3.3409 no . .
C4 H5A 3.3377 no . .
C4 H5B 2.6807 no . .
C4 H5C 2.6727 no . .
C5 H3A 3.3230 no . .
C5 H3B 2.6654 no . .
C5 H3C 2.6811 no . .
C5 H4A 2.6987 no . .
C5 H4B 2.6686 no . .
C5 H4C 3.3319 no . .
C10 H3C 3.5444 no . .
C11 H3C 3.2093 no . .
H3A H4A 3.5364 no . .
H3A H4B 2.9799 no . .
H3A H4C 2.4384 no . .
H3A H5A 3.5571 no . .
H3A H5B 3.5654 no . .
H3B H3B 3.0245 no . 3_555
H3B H4B 2.5612 no . .
H3B H4C 2.9551 no . .
H3B H5A 2.9332 no . .
H3B H5B 2.4949 no . .
H3B H5C 3.5647 no . .
H3C H4C 3.5415 no . .
H3C H5A 2.4886 no . .
H3C H5B 2.9888 no . .
H3C H5C 3.5658 no . .
H4A H5A 3.5867 no . .
H4A H5B 2.9961 no . .
H4A H5C 2.5115 no . .
H4B H5A 3.5681 no . .
H4B H5B 2.4876 no . .
H4B H5C 2.9390 no . .
H4C H5B 3.5621 no . .
H4C H5C 3.5710 no . .
Cl1 H5A 3.2622 no . .
Cl1 H5A 3.2622 no . 3_555
Cl1 H5B 3.0370 no . .
Cl1 H5B 3.0370 no . 3_555
Cl2 H4A 2.9783 no . 2_644
Cl2 H4A 2.9783 no . 4_664
Cl3 H4A 3.5493 no . .
Cl3 H4A 3.5493 no . 3_565
Cl3 H5C 2.9114 no . .
Cl3 H5C 2.9114 no . 3_565
Cl4 H3B 3.5913 no . 2_654
Cl4 H3B 3.5913 no . 4_664
Cl4 H4B 3.0864 no . 2_654
Cl4 H4B 3.0864 no . 4_664
C27 H3C 3.4551 no . .
C27 H3C 3.4551 no . 3_555
C30 H4C 3.4205 no . 1_554
C31 H4A 3.4029 no . 4_664
C31 H4B 3.3475 no . 4_664
C31 H5B 3.4755 no . 4_664
C31 H5C 3.4531 no . 4_664
C33 H4C 3.4210 no . 1_554
C34 H4B 3.4270 no . 1_554
C34 H4C 3.2384 no . 1_554
C34 H5B 3.1519 no . 4_664
C34 H5C 3.0639 no . 4_664
C35 H5B 3.1474 no . .
C35 H5B 3.1474 no . 3_555
C36 H5C 3.2280 no . .
C36 H5C 3.2280 no . 3_565
C37 H4B 3.4214 no . 4_664
C37 H5C 3.4795 no . .
H3B Cl4 3.5913 no . 2_645
H3C C27 3.4551 no . .
H4A Cl2 2.9783 no . 2_655
H4A Cl3 3.5493 no . .
H4A C31 3.4029 no . 4_665
H4B Cl4 3.0864 no . 2_645
H4B C31 3.3475 no . 4_665
H4B C34 3.4270 no . 1_556
H4B C37 3.4214 no . 4_665
H4C C30 3.4205 no . 1_556
H4C C33 3.4210 no . 1_556
H4C C34 3.2384 no . 1_556
H5A Cl1 3.2622 no . .
H5B Cl1 3.0370 no . .
H5B C31 3.4755 no . 4_665
H5B C34 3.1519 no . 4_665
H5B C35 3.1474 no . .
H5C Cl3 2.9114 no . .
H5C C31 3.4531 no . 4_665
H5C C34 3.0639 no . 4_665
H5C C36 3.2280 no . .
H5C C37 3.4795 no . .

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

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one
# structure analysis in the CIF.

#==============================================================================
# End of CIF
#==============================================================================



data_General
#TrackingRef 'cif_130308_miyasaka.cif'

_audit_creation_date             2013-03-08
_audit_creation_method           'by CrystalStructure 4.0'
_audit_update_record             ?

#==============================================================================
data_Ru2PMo12
#TrackingRef 'cif_130308_miyasaka.cif'


#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C68 H132 Cl4 Mo12 N O56 P Ru4'
_chemical_formula_moiety         'C68 H132 Cl4 Mo12 N O56 P Ru4'
_chemical_formula_weight         3588.11
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
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
#------------------------------------------------------------------------------
_cell_length_a                   37.856(5)
_cell_length_b                   14.1562(15)
_cell_length_c                   28.440(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 131.399(2)
_cell_angle_gamma                90.0000
_cell_volume                     11433(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23742
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.52
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.995
_exptl_crystal_size_mid          0.786
_exptl_crystal_size_min          0.550
_exptl_crystal_density_diffrn    2.084
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7032.00
_exptl_absorpt_coefficient_mu    1.971
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.217
_exptl_absorpt_correction_T_max  0.338

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            55202
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F².
R-factor (gt) are based on F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             12727
_reflns_number_gt                11840
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0814
_refine_ls_wR_factor_ref         0.1874
_refine_ls_number_restraints     347
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12725
_refine_ls_number_parameters     722
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0460P)²+691.2751P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         3.710
_refine_diff_density_min         -2.940
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru -0.21020(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 . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_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_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_2
_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_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_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

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

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one
# structure analysis in the CIF.

#==============================================================================
# End of CIF
#==============================================================================


