data_05src0038
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Prof. E. Hope
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          
'C57 H72 Cl N4 O3 Ru, C18 B F16 '
_chemical_formula_sum
 'C75 H72 B Cl F16 N4 O3 Ru'
_chemical_formula_weight          1528.70
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F'  'F'   0.0171   0.0103
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.1484   0.1585
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ru'  'Ru'  -1.2594   0.8363
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'B'  'B'   0.0013   0.0007
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    C2/c
_symmetry_space_group_name_hall   '-C 2yc'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
 
_cell_length_a                    18.253(3)
_cell_length_b                    23.128(7)
_cell_length_c                    16.974(5)
_cell_angle_alpha                 90.00
_cell_angle_beta                  102.535(19)
_cell_angle_gamma                 90.00
_cell_volume                      6995(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     5351
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Block
_exptl_crystal_colour             Colourless
_exptl_crystal_size_max           0.25
_exptl_crystal_size_mid           0.16
_exptl_crystal_size_min           0.11
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.452
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              3136
_exptl_absorpt_coefficient_mu     0.356
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9162
_exptl_absorpt_correction_T_max   0.9619
_exptl_absorpt_process_details       'SADABS V2.10 (Sheldrick, G.M., 2003)'

_diffrn_ambient_temperature           120(2)
_diffrn_radiation_wavelength           0.71073
_diffrn_radiation_type                      MoK\a
_diffrn_radiation_source                  'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator    '10cm confocal mirrors'
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method          'φ & ω scans'
_diffrn_detector_area_resol_mean   9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             39833
_diffrn_reflns_av_R_equivalents   0.0659
_diffrn_reflns_av_sigmaI/netI     0.0598
_diffrn_reflns_limit_h_min        -23
_diffrn_reflns_limit_h_max        23
_diffrn_reflns_limit_k_min        -29
_diffrn_reflns_limit_k_max        30
_diffrn_reflns_limit_l_min        -21
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_theta_min          3.02
_diffrn_reflns_theta_max          27.48
_reflns_number_total              7833
_reflns_number_gt                 5906
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        
'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction         
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997a)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997b)' 
_computing_molecular_graphics     'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material   ?

_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0590P)²+28.0423P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          7833
_refine_ls_number_parameters      640
_refine_ls_number_restraints      791
_refine_ls_R_factor_all           0.0953
_refine_ls_R_factor_gt            0.0663
_refine_ls_wR_factor_ref          0.1658
_refine_ls_wR_factor_gt           0.1484
_refine_ls_goodness_of_fit_ref    1.035
_refine_ls_restrained_S_all       1.034
_refine_ls_shift/su_max           0.003
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
C1 C -0.0370(5) 0.7681(5) 0.6717(6) 0.0420(19) Uani 0.8676(15) 1 d PU . .
O1 O -0.0725(2) 0.7389(2) 0.6235(3) 0.0507(11) Uani 0.8676(15) 1 d PU . .
Cl1 Cl 0.0210(4) 0.8892(3) 0.8564(6) 0.0697(19) Uani 0.3676(15) 1 d PU . .
C2 C 0.0145(9) 0.8923(7) 0.8138(8) 0.098(5) Uani 0.6324(15) 1 d PU . .
O2 O 0.0231(8) 0.9075(6) 0.8713(9) 0.112(5) Uani 0.6324(15) 1 d PU . .
Cl2 Cl -0.0556(8) 0.7608(7) 0.6482(9) 0.043(3) Uani 0.1324(15) 1 d PU . .
Ru1 Ru 0.0000 0.823442(18) 0.7500 0.03479(14) Uani 1 2 d SU . .
C11 C 0.11335(19) 0.82333(16) 0.7308(2) 0.0362(8) Uani 1 1 d U . .
C12 C 0.2190(2) 0.79571(19) 0.6908(3) 0.0537(11) Uani 1 1 d U . .
H12 H 0.2517 0.7747 0.6648 0.064 Uiso 1 1 calc R . .
C13 C 0.2368(2) 0.84124(18) 0.7389(3) 0.0488(10) Uani 1 1 d U . .
H13 H 0.2848 0.8589 0.7540 0.059 Uiso 1 1 calc R . .
C14 C 0.10496(19) 0.74113(16) 0.6318(2) 0.0393(8) Uani 1 1 d U . .
C15 C 0.10351(19) 0.68509(16) 0.6612(2) 0.0365(8) Uani 1 1 d U . .
C16 C 0.0619(2) 0.64512(16) 0.6084(2) 0.0383(8) Uani 1 1 d U . .
H16 H 0.0577 0.6065 0.6262 0.046 Uiso 1 1 calc R . .
C17 C 0.0264(2) 0.66054(18) 0.5303(2) 0.0418(9) Uani 1 1 d U . .
H17 H -0.0037 0.6331 0.4963 0.050 Uiso 1 1 calc R . .
C18 C 0.0345(2) 0.71505(19) 0.5022(2) 0.0459(9) Uani 1 1 d U . .
H18 H 0.0120 0.7244 0.4478 0.055 Uiso 1 1 calc R . .
C19 C 0.0753(2) 0.75689(17) 0.5520(3) 0.0446(9) Uani 1 1 d U . .
C20 C 0.1502(2) 0.66651(17) 0.7421(2) 0.0424(9) Uani 1 1 d U . .
H20 H 0.1619 0.7017 0.7768 0.051 Uiso 1 1 calc R . .
C21 C 0.1116(2) 0.6229(2) 0.7865(3) 0.0519(10) Uani 1 1 d U . .
H21A H 0.0628 0.6381 0.7916 0.078 Uiso 1 1 calc R . .
H21B H 0.1429 0.6159 0.8403 0.078 Uiso 1 1 calc R . .
H21C H 0.1044 0.5865 0.7561 0.078 Uiso 1 1 calc R . .
C22 C 0.2248(2) 0.6414(2) 0.7284(3) 0.0546(11) Uani 1 1 d U . .
H22A H 0.2148 0.6059 0.6965 0.082 Uiso 1 1 calc R . .
H22B H 0.2580 0.6328 0.7807 0.082 Uiso 1 1 calc R . .
H22C H 0.2491 0.6698 0.6995 0.082 Uiso 1 1 calc R . .
C23 C 0.0893(3) 0.81504(19) 0.5172(3) 0.0594(12) Uani 1 1 d U . .
H23 H 0.1128 0.8410 0.5627 0.071 Uiso 1 1 calc R . .
C24 C 0.0182(4) 0.8439(3) 0.4707(5) 0.112(3) Uani 1 1 d U . .
H24A H -0.0076 0.8178 0.4280 0.169 Uiso 1 1 calc R . .
H24B H 0.0312 0.8799 0.4464 0.169 Uiso 1 1 calc R . .
H24C H -0.0149 0.8526 0.5075 0.169 Uiso 1 1 calc R . .
C25 C 0.1446(3) 0.8077(2) 0.4615(3) 0.0625(12) Uani 1 1 d U . .
H25A H 0.1913 0.7906 0.4920 0.094 Uiso 1 1 calc R . .
H25B H 0.1552 0.8455 0.4405 0.094 Uiso 1 1 calc R . .
H25C H 0.1225 0.7822 0.4165 0.094 Uiso 1 1 calc R . .
C26 C 0.1720(2) 0.90929(18) 0.8117(3) 0.0458(9) Uani 1 1 d U . .
C27 C 0.1535(3) 0.96175(19) 0.7714(3) 0.0561(11) Uani 1 1 d U . .
C28 C 0.1498(3) 1.0093(2) 0.8198(4) 0.0730(14) Uani 1 1 d U . .
H28 H 0.1355 1.0457 0.7954 0.088 Uiso 1 1 calc R . .
C29 C 0.1664(4) 1.0048(3) 0.9022(4) 0.0859(17) Uani 1 1 d U . .
H29 H 0.1614 1.0379 0.9337 0.103 Uiso 1 1 calc R . .
C30 C 0.1898(3) 0.9542(3) 0.9400(4) 0.0777(15) Uani 1 1 d U . .
H30 H 0.2038 0.9529 0.9973 0.093 Uiso 1 1 calc R . .
C31 C 0.1934(3) 0.9036(2) 0.8950(3) 0.0551(11) Uani 1 1 d U . .
C32 C 0.1437(3) 0.9670(2) 0.6812(3) 0.0629(12) Uani 1 1 d U . .
H32 H 0.1252 0.9290 0.6564 0.076 Uiso 1 1 calc R . .
C33 C 0.2211(4) 0.9793(3) 0.6615(4) 0.0873(18) Uani 1 1 d U . .
H33A H 0.2378 1.0182 0.6801 0.131 Uiso 1 1 calc R . .
H33B H 0.2170 0.9767 0.6031 0.131 Uiso 1 1 calc R . .
H33C H 0.2577 0.9508 0.6889 0.131 Uiso 1 1 calc R . .
C34 C 0.0880(4) 1.0139(2) 0.6432(4) 0.095(2) Uani 1 1 d U . .
H34A H 0.0402 1.0080 0.6595 0.143 Uiso 1 1 calc R . .
H34B H 0.0799 1.0117 0.5843 0.143 Uiso 1 1 calc R . .
H34C H 0.1083 1.0520 0.6615 0.143 Uiso 1 1 calc R . .
C35 C 0.2245(3) 0.8484(2) 0.9361(3) 0.0605(12) Uani 1 1 d U . .
H35 H 0.2109 0.8162 0.8963 0.073 Uiso 1 1 calc R . .
C36 C 0.3101(3) 0.8519(3) 0.9597(3) 0.0761(16) Uani 1 1 d U . .
H36A H 0.3298 0.8616 0.9120 0.114 Uiso 1 1 calc R . .
H36B H 0.3305 0.8145 0.9812 0.114 Uiso 1 1 calc R . .
H36C H 0.3250 0.8818 1.0009 0.114 Uiso 1 1 calc R . .
C37 C 0.1932(4) 0.8329(3) 1.0113(4) 0.093(2) Uani 1 1 d U . .
H37A H 0.2071 0.8632 1.0522 0.139 Uiso 1 1 calc R . .
H37B H 0.2143 0.7959 1.0334 0.139 Uiso 1 1 calc R . .
H37C H 0.1384 0.8299 0.9958 0.139 Uiso 1 1 calc R . .
N11 N 0.14383(17) 0.78480(14) 0.6860(2) 0.0434(8) Uani 1 1 d U . .
N12 N 0.17250(17) 0.85806(13) 0.7629(2) 0.0394(7) Uani 1 1 d U . .
F51 F 0.5915(5) 0.8680(3) 0.7021(5) 0.0439(18) Uani 0.50 1 d PU . .
B51 B 0.5283(4) 0.8705(4) 0.7388(4) 0.0342(15) Uani 0.50 1 d PDU . .
C61 C 0.5527(5) 0.9063(5) 0.8237(7) 0.0232(18) Uani 0.50 1 d PDU . .
C62 C 0.6135(6) 0.8855(5) 0.8808(7) 0.035(3) Uani 0.50 1 d PDU . .
C63 C 0.6413(6) 0.9103(5) 0.9550(7) 0.034(2) Uani 0.50 1 d PDU . .
C64 C 0.6096(6) 0.9584(5) 0.9772(6) 0.039(3) Uani 0.50 1 d PDU . .
C65 C 0.5488(7) 0.9811(6) 0.9238(8) 0.049(3) Uani 0.50 1 d PDU . .
C66 C 0.5226(7) 0.9559(6) 0.8503(8) 0.039(3) Uani 0.50 1 d PDU . .
F62 F 0.6491(5) 0.8369(5) 0.8656(10) 0.041(2) Uani 0.50 1 d PDU . .
F63 F 0.7010(6) 0.8876(6) 1.0075(5) 0.051(2) Uani 0.50 1 d PDU . .
F64 F 0.6345(4) 0.9845(3) 1.0485(4) 0.0593(18) Uani 0.50 1 d PDU . .
F65 F 0.5167(8) 1.0287(5) 0.9467(9) 0.076(4) Uani 0.50 1 d PDU . .
F66 F 0.4625(8) 0.9830(7) 0.8051(10) 0.047(3) Uani 0.50 1 d PDU . .
C71 C 0.5000 0.8048(2) 0.7500 0.0457(12) Uani 1 2 d SDU . .
C72 C 0.5287(4) 0.7537(4) 0.7344(2) 0.071(3) Uani 0.50 1 d PDU . .
C73 C 0.5000 0.7007(3) 0.7500 0.089(2) Uani 1 2 d SDU . .
C74 C 0.4430(5) 0.6975(4) 0.7863(5) 0.080(2) Uani 0.50 1 d PDU . .
C75 C 0.4050(7) 0.7470(6) 0.7977(7) 0.078(5) Uani 0.50 1 d PDU . .
C76 C 0.4394(4) 0.7981(3) 0.7905(4) 0.0454(17) Uani 0.50 1 d PDU . .
F72 F 0.5944(4) 0.7549(4) 0.7067(5) 0.082(3) Uani 0.50 1 d PDU . .
F73 F 0.5418(5) 0.6520(3) 0.7410(5) 0.110(3) Uani 0.50 1 d PDU . .
F74 F 0.4137(5) 0.6463(3) 0.7999(5) 0.114(3) Uani 0.50 1 d PDU . .
F75 F 0.3487(3) 0.7424(3) 0.8372(3) 0.088(2) Uani 0.50 1 d PDU . .
F76 F 0.4025(5) 0.8453(3) 0.8082(5) 0.0494(19) Uani 0.50 1 d PDU . .
C81 C 0.4654(6) 0.9011(5) 0.6666(6) 0.028(2) Uani 0.50 1 d PDU . .
C82 C 0.3976(6) 0.8814(5) 0.6232(7) 0.034(3) Uani 0.50 1 d PDU . .
C83 C 0.3521(6) 0.9116(5) 0.5622(7) 0.038(3) Uani 0.50 1 d PDU . .
C84 C 0.3735(6) 0.9639(5) 0.5402(6) 0.041(3) Uani 0.50 1 d PDU . .
C85 C 0.4401(7) 0.9868(6) 0.5826(9) 0.044(3) Uani 0.50 1 d PDU . .
C86 C 0.4842(8) 0.9559(6) 0.6430(9) 0.038(3) Uani 0.50 1 d PDU . .
F82 F 0.3725(5) 0.8286(5) 0.6388(9) 0.036(2) Uani 0.50 1 d PDU . .
F83 F 0.2890(6) 0.8863(6) 0.5195(5) 0.052(2) Uani 0.50 1 d PDU . .
F84 F 0.3329(4) 0.9914(3) 0.4751(4) 0.0644(19) Uani 0.50 1 d PDU . .
F85 F 0.4608(7) 1.0396(5) 0.5634(8) 0.057(3) Uani 0.50 1 d PDU . .
F86 F 0.5501(8) 0.9779(9) 0.6835(11) 0.052(3) Uani 0.50 1 d PDU . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
C1 O1 1.148(7) . ?
C1 Ru1 1.862(7) . ?
Cl1 Ru1 2.329(5) . ?
C2 O2 1.016(16) . ?
C2 Ru1 1.913(13) . ?
Cl2 Ru1 2.314(14) . ?
Ru1 C1 1.862(7) 2_556 ?
Ru1 C2 1.913(13) 2_556 ?
Ru1 C11 2.163(3) . ?
Ru1 C11 2.163(3) 2_556 ?
Ru1 Cl2 2.314(14) 2_556 ?
Ru1 Cl1 2.329(5) 2_556 ?
C11 N12 1.361(4) . ?
C11 N11 1.366(5) . ?
C12 C13 1.329(6) . ?
C12 N11 1.380(5) . ?
C12 H12 0.9500 . ?
C13 N12 1.379(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(5) . ?
C14 C19 1.394(6) . ?
C14 N11 1.444(5) . ?
C15 C16 1.392(5) . ?
C15 C20 1.513(5) . ?
C16 C17 1.390(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.368(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(6) . ?
C18 H18 0.9500 . ?
C19 C23 1.513(6) . ?
C20 C21 1.520(6) . ?
C20 C22 1.544(5) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.519(8) . ?
C23 C25 1.534(6) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.388(6) . ?
C26 C27 1.398(6) . ?
C26 N12 1.447(5) . ?
C27 C28 1.382(7) . ?
C27 C32 1.507(7) . ?
C28 C29 1.369(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.359(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.408(7) . ?
C30 H30 0.9500 . ?
C31 C35 1.505(7) . ?
C32 C34 1.530(7) . ?
C32 C33 1.548(7) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.530(7) . ?
C35 C37 1.548(7) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
F51 B51 1.425(11) . ?
B51 C71 1.630(9) . ?
B51 C61 1.639(14) . ?
B51 C81 1.647(14) . ?
C61 C66 1.389(11) . ?
C61 C62 1.391(10) . ?
C62 F62 1.351(10) . ?
C62 C63 1.376(10) . ?
C63 C64 1.345(11) . ?
C63 F63 1.356(10) . ?
C64 F64 1.341(10) . ?
C64 C65 1.376(11) . ?
C65 F65 1.344(10) . ?
C65 C66 1.366(11) . ?
C66 F66 1.347(10) . ?
C71 C72 1.342(9) . ?
C71 C76 1.432(7) . ?
C72 C73 1.379(9) . ?
C72 F72 1.381(11) . ?
C73 C74 1.322(10) . ?
C73 F73 1.389(9) . ?
C74 F74 1.340(10) . ?
C74 C75 1.375(13) . ?
C75 F75 1.348(13) . ?
C75 C76 1.356(12) . ?
C76 F76 1.349(11) . ?
C81 C82 1.373(11) . ?
C81 C86 1.394(11) . ?
C82 F82 1.351(10) . ?
C82 C83 1.370(10) . ?
C83 C84 1.346(11) . ?
C83 F83 1.354(10) . ?
C84 F84 1.349(10) . ?
C84 C85 1.378(10) . ?
C85 F85 1.340(10) . ?
C85 C86 1.359(11) . ?
C86 F86 1.350(10) . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O1 C1 Ru1 167.2(9) . . ?
O2 C2 Ru1 143.6(18) . . ?
C1 Ru1 C1 93.2(8) 2_556 . ?
C1 Ru1 C2 100.6(7) 2_556 . ?
C1 Ru1 C2 163.8(6) . . ?
C1 Ru1 C2 163.8(6) 2_556 2_556 ?
C1 Ru1 C2 100.6(7) . 2_556 ?
C2 Ru1 C2 67.2(10) . 2_556 ?
C1 Ru1 C11 84.0(3) 2_556 . ?
C1 Ru1 C11 95.9(3) . . ?
C2 Ru1 C11 93.8(5) . . ?
C2 Ru1 C11 86.3(5) 2_556 . ?
C1 Ru1 C11 95.9(3) 2_556 2_556 ?
C1 Ru1 C11 84.0(3) . 2_556 ?
C2 Ru1 C11 86.3(5) . 2_556 ?
C2 Ru1 C11 93.8(5) 2_556 2_556 ?
C11 Ru1 C11 179.86(19) . 2_556 ?
C1 Ru1 Cl2 97.7(3) 2_556 . ?
C1 Ru1 Cl2 5.5(7) . . ?
C2 Ru1 Cl2 158.3(7) . . ?
C2 Ru1 Cl2 96.6(7) 2_556 . ?
C11 Ru1 Cl2 99.5(4) . . ?
C11 Ru1 Cl2 80.4(4) 2_556 . ?
C1 Ru1 Cl2 5.5(7) 2_556 2_556 ?
C1 Ru1 Cl2 97.7(3) . 2_556 ?
C2 Ru1 Cl2 96.6(7) . 2_556 ?
C2 Ru1 Cl2 158.3(7) 2_556 2_556 ?
C11 Ru1 Cl2 80.4(4) . 2_556 ?
C11 Ru1 Cl2 99.5(4) 2_556 2_556 ?
Cl2 Ru1 Cl2 102.4(9) . 2_556 ?
C1 Ru1 Cl1 85.5(5) 2_556 . ?
C1 Ru1 Cl1 167.2(4) . . ?
C2 Ru1 Cl1 15.7(6) . . ?
C2 Ru1 Cl1 82.8(6) 2_556 . ?
C11 Ru1 Cl1 96.67(19) . . ?
C11 Ru1 Cl1 83.43(19) 2_556 . ?
Cl2 Ru1 Cl1 163.7(4) . . ?
Cl2 Ru1 Cl1 81.8(5) 2_556 . ?
C1 Ru1 Cl1 167.2(4) 2_556 2_556 ?
C1 Ru1 Cl1 85.5(5) . 2_556 ?
C2 Ru1 Cl1 82.8(6) . 2_556 ?
C2 Ru1 Cl1 15.7(6) 2_556 2_556 ?
C11 Ru1 Cl1 83.43(19) . 2_556 ?
C11 Ru1 Cl1 96.67(19) 2_556 2_556 ?
Cl2 Ru1 Cl1 81.8(5) . 2_556 ?
Cl2 Ru1 Cl1 163.7(4) 2_556 2_556 ?
Cl1 Ru1 Cl1 98.5(5) . 2_556 ?
N12 C11 N11 103.0(3) . . ?
N12 C11 Ru1 129.8(3) . . ?
N11 C11 Ru1 127.1(2) . . ?
C13 C12 N11 106.8(3) . . ?
C13 C12 H12 126.6 . . ?
N11 C12 H12 126.6 . . ?
C12 C13 N12 107.1(3) . . ?
C12 C13 H13 126.4 . . ?
N12 C13 H13 126.4 . . ?
C15 C14 C19 123.9(4) . . ?
C15 C14 N11 118.0(4) . . ?
C19 C14 N11 118.0(4) . . ?
C14 C15 C16 116.0(4) . . ?
C14 C15 C20 122.6(3) . . ?
C16 C15 C20 121.1(3) . . ?
C17 C16 C15 121.3(4) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 120.9(4) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C14 116.9(4) . . ?
C18 C19 C23 119.6(4) . . ?
C14 C19 C23 123.3(4) . . ?
C15 C20 C21 114.1(3) . . ?
C15 C20 C22 108.1(3) . . ?
C21 C20 C22 110.1(3) . . ?
C15 C20 H20 108.1 . . ?
C21 C20 H20 108.1 . . ?
C22 C20 H20 108.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 C24 113.3(4) . . ?
C19 C23 C25 109.4(4) . . ?
C24 C23 C25 109.3(5) . . ?
C19 C23 H23 108.2 . . ?
C24 C23 H23 108.2 . . ?
C25 C23 H23 108.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 124.5(4) . . ?
C31 C26 N12 118.0(4) . . ?
C27 C26 N12 117.5(4) . . ?
C28 C27 C26 115.9(5) . . ?
C28 C27 C32 121.9(5) . . ?
C26 C27 C32 122.0(4) . . ?
C29 C28 C27 121.2(6) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C30 C29 C28 121.7(5) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C31 120.4(5) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C26 C31 C30 115.9(5) . . ?
C26 C31 C35 123.2(4) . . ?
C30 C31 C35 120.7(5) . . ?
C27 C32 C34 114.1(5) . . ?
C27 C32 C33 108.7(4) . . ?
C34 C32 C33 109.4(5) . . ?
C27 C32 H32 108.2 . . ?
C34 C32 H32 108.2 . . ?
C33 C32 H32 108.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 C36 109.7(4) . . ?
C31 C35 C37 114.2(4) . . ?
C36 C35 C37 109.6(4) . . ?
C31 C35 H35 107.7 . . ?
C36 C35 H35 107.7 . . ?
C37 C35 H35 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C11 N11 C12 111.6(3) . . ?
C11 N11 C14 127.4(3) . . ?
C12 N11 C14 120.7(3) . . ?
C11 N12 C13 111.5(3) . . ?
C11 N12 C26 127.6(3) . . ?
C13 N12 C26 120.7(3) . . ?
F51 B51 C71 108.6(6) . . ?
F51 B51 C61 108.3(6) . . ?
C71 B51 C61 113.6(5) . . ?
F51 B51 C81 101.1(6) . . ?
C71 B51 C81 107.5(6) . . ?
C61 B51 C81 116.7(5) . . ?
C66 C61 C62 111.8(9) . . ?
C66 C61 B51 130.7(9) . . ?
C62 C61 B51 117.5(9) . . ?
F62 C62 C63 115.1(10) . . ?
F62 C62 C61 119.9(10) . . ?
C63 C62 C61 125.0(10) . . ?
C64 C63 F63 118.0(10) . . ?
C64 C63 C62 120.4(10) . . ?
F63 C63 C62 121.7(9) . . ?
F64 C64 C63 123.0(9) . . ?
F64 C64 C65 119.3(9) . . ?
C63 C64 C65 117.7(9) . . ?
F65 C65 C66 121.7(11) . . ?
F65 C65 C64 117.5(11) . . ?
C66 C65 C64 120.8(10) . . ?
F66 C66 C65 113.7(11) . . ?
F66 C66 C61 122.0(11) . . ?
C65 C66 C61 124.3(10) . . ?
C72 C71 C76 112.0(6) . . ?
C72 C71 B51 130.6(5) . . ?
C76 C71 B51 117.0(5) . . ?
C71 C72 C73 124.3(7) . . ?
C71 C72 F72 117.0(7) . . ?
C73 C72 F72 118.5(7) . . ?
C74 C73 C72 120.7(7) . . ?
C74 C73 F73 120.8(7) . . ?
C72 C73 F73 117.3(5) . . ?
C73 C74 F74 121.0(10) . . ?
C73 C74 C75 119.3(9) . . ?
F74 C74 C75 118.7(10) . . ?
F75 C75 C76 122.2(10) . . ?
F75 C75 C74 117.7(11) . . ?
C76 C75 C74 117.2(10) . . ?
F76 C76 C75 114.9(8) . . ?
F76 C76 C71 119.7(6) . . ?
C75 C76 C71 123.9(8) . . ?
C82 C81 C86 113.4(10) . . ?
C82 C81 B51 131.2(10) . . ?
C86 C81 B51 115.4(9) . . ?
F82 C82 C83 115.7(10) . . ?
F82 C82 C81 120.0(10) . . ?
C83 C82 C81 124.3(10) . . ?
C84 C83 F83 120.2(9) . . ?
C84 C83 C82 120.2(9) . . ?
F83 C83 C82 119.3(9) . . ?
C83 C84 F84 120.7(9) . . ?
C83 C84 C85 118.4(9) . . ?
F84 C84 C85 120.7(9) . . ?
F85 C85 C86 120.7(10) . . ?
F85 C85 C84 119.1(10) . . ?
C86 C85 C84 120.2(10) . . ?
F86 C86 C85 120.1(12) . . ?
F86 C86 C81 116.4(12) . . ?
C85 C86 C81 123.5(11) . . ?
 
_diffrn_measured_fraction_theta_max    0.974
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.974
_refine_diff_density_max    0.756
_refine_diff_density_min   -0.983
_refine_diff_density_rms    0.079
