 
#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2000-09-12 at 17:53:06
#  Using CIFtbx version 2.6.2 16 Jun 1998
 
#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.1
#  Request file    : c:\wingx\files\archive.dat
#  CIF files read  : ljf020a dreduc struct sortav
 
 
data_ljf020a
 
_audit_creation_date            2000-09-12T17:53:06-00:00
_audit_creation_method         'WinGX routine CIF_UPDATE'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.1
_audit_conform_dict_location    ftp://ftp.iucr.org/pub/cif_core.dic
_publ_requested_category        FM
 
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
 
_chemical_name_systematic
;
 ?
;

_chemical_formula_moiety                
                               '(C24 H28 N4 O2 Ru S2), 2(B F4), 0.5(C2 H3 N)'
_chemical_formula_structural            'C24 H28 B2 F8 N4 O2 RU S2'
_chemical_formula_sum                   'C25 H29.50 B2 F8 N4.50 O2 Ru S2'
_chemical_formula_weight                763.84
_chemical_compound_source               'synthesis as described'
 
#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
 
_symmetry_cell_setting                  monoclinic
_symmetry_space_group_name_H-M          'C 2/c'
_symmetry_space_group_name_Hall         '-C 2yc'
_symmetry_Int_Tables_number             15
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                          38.0173(4)
_cell_length_b                          10.12000(10)
_cell_length_c                          16.2282(2)
_cell_angle_alpha                       90
_cell_angle_beta                        105.0970(10)
_cell_angle_gamma                       90
_cell_volume                            6028.07(11)
_cell_formula_units_Z                   8
_cell_measurement_temperature           100(2)
_cell_measurement_reflns_used           9188
_cell_measurement_theta_min             3.395
_cell_measurement_theta_max             30.034
_cell_measurement_wavelength            0.71073
 
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
 
_exptl_crystal_description              prism
_exptl_crystal_colour                   yellow-green
_exptl_crystal_size_max                 0.25
_exptl_crystal_size_mid                 0.2
_exptl_crystal_size_min                 0.2
_exptl_crystal_density_diffrn           1.683
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    3080
_exptl_special_details
;
 ?
;
 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
 
_exptl_absorpt_coefficient_mu           0.742
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min         0.745
_exptl_absorpt_correction_T_max         0.894
 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
 
_diffrn_source                          'Enraf Nonius FR590'
_diffrn_ambient_temperature             100(2)
_diffrn_radiation_wavelength            0.7107
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         graphite
_diffrn_radiation_probe                 x-ray
_diffrn_detector                        'CCD plate'
_diffrn_orient_matrix_type              'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11             -0.202626E-1
_diffrn_orient_matrix_ub_12             0.38197E-2
_diffrn_orient_matrix_ub_13             -0.178069E-1
_diffrn_orient_matrix_ub_21             -0.635759E-1
_diffrn_orient_matrix_ub_22             -0.41053E-1
_diffrn_orient_matrix_ub_23             0.635374E-1
_diffrn_orient_matrix_ub_31             -0.235415E-1
_diffrn_orient_matrix_ub_32             0.577123E-1
_diffrn_orient_matrix_ub_33             0.137335E-1
_diffrn_measurement_device              '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type         KappaCCD
_diffrn_measurement_method              CCD
_diffrn_reflns_number                   8808
_diffrn_reflns_av_R_equivalents         0.0702
_diffrn_reflns_av_unetI/netI            0.036
_diffrn_reflns_limit_h_min              -53
_diffrn_reflns_limit_h_max              51
_diffrn_reflns_limit_k_min              0
_diffrn_reflns_limit_k_max              14
_diffrn_reflns_limit_l_min              0
_diffrn_reflns_limit_l_max              22
_diffrn_reflns_theta_min                3.84
_diffrn_reflns_theta_max                30.05
_diffrn_reflns_theta_full               30.05
_diffrn_measured_fraction_theta_full
                                        0.996
_diffrn_measured_fraction_theta_max
                                        0.996
_reflns_number_total                    8808
_reflns_number_gt                       7607
_reflns_threshold_expression            >2sigma(I)
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
 
#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
 
_computing_data_collection              'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement
                                       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
                             'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution           'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement         'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics           'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
                                   'WinGX publication routines (Farrugia, 1999)'
 
#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#
 
_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.

 One BF4 group was reasonably ordered, the other suffers substantial disorder
 This was modelled by three positions, with geometry restraints being applied
 to each component. Residuals indicate that the disorder is not perfectly
 modelled. The acetonitrile molecule is also disordered about the 2-fold
 axis, resulting in a non-linear geometry. This is undoubtely an artifact
 of the disorder. The H atoms of this solvent molecule were not included,
 in view of the disorder. The conformation of the Ru complex is essentially
 identical to that found by Smith et al (2000, Eur. J. Inorg. Chem. 1365-
 1370).
;
_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)+(0.0573P)²+28.2424P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary            direct
_atom_sites_solution_secondary          difmap
_atom_sites_solution_hydrogens          geom
_refine_ls_hydrogen_treatment           mixed
_refine_ls_extinction_method            none
_refine_ls_number_reflns                8808
_refine_ls_number_parameters            415
_refine_ls_number_restraints            30
_refine_ls_R_factor_all                 0.0533
_refine_ls_R_factor_gt                  0.0445
_refine_ls_wR_factor_ref                0.1178
_refine_ls_wR_factor_gt                 0.1129
_refine_ls_goodness_of_fit_ref          1.032
_refine_ls_restrained_S_all             1.072
_refine_ls_shift/su_max                 0.016
_refine_ls_shift/su_mean                0.001
_refine_diff_density_max                1.867
_refine_diff_density_min                -1.936
_refine_diff_density_rms                0.118
 
#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#
 
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
O O 0.0106 0.006 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
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 0.373351(5) 0.186932(19) 0.056649(12) 0.01399(7) Uani 1 1 d . . .
S1 S 0.336059(18) 0.29888(6) -0.05412(4) 0.01913(13) Uani 1 1 d . . .
S2 S 0.420663(17) 0.23501(6) -0.00070(4) 0.01699(12) Uani 1 1 d . . .
O1 O 0.34909(6) 0.4316(2) -0.07155(13) 0.0277(4) Uani 1 1 d . . .
O2 O 0.41425(6) 0.2061(2) -0.09327(12) 0.0224(4) Uani 1 1 d . . .
N100 N 0.33125(6) 0.1261(2) 0.10969(15) 0.0202(4) Uani 1 1 d . . .
N111 N 0.35867(6) 0.0049(2) -0.00366(14) 0.0187(4) Uani 1 1 d . . .
N200 N 0.40776(6) 0.0977(2) 0.16411(14) 0.0166(4) Uani 1 1 d . . .
N211 N 0.38623(6) 0.3466(2) 0.14095(14) 0.0168(4) Uani 1 1 d . . .
C11 C 0.32524(9) 0.2119(3) -0.15337(18) 0.0274(6) Uani 1 1 d . . .
H11A H 0.3102 0.2682 -0.198 0.041 Uiso 1 1 calc R . .
H11B H 0.3118 0.1311 -0.148 0.041 Uiso 1 1 calc R . .
H11C H 0.3478 0.1887 -0.1685 0.041 Uiso 1 1 calc R . .
C12 C 0.29140(8) 0.3191(3) -0.0405(2) 0.0311(7) Uani 1 1 d . . .
H12A H 0.2927 0.3699 0.0116 0.047 Uiso 1 1 calc R . .
H12B H 0.2807 0.2322 -0.036 0.047 Uiso 1 1 calc R . .
H12C H 0.2762 0.3665 -0.0897 0.047 Uiso 1 1 calc R . .
C21 C 0.46199(8) 0.1548(3) 0.0533(2) 0.0258(6) Uani 1 1 d . . .
H21A H 0.4586 0.0588 0.0487 0.039 Uiso 1 1 calc R . .
H21B H 0.4686 0.1805 0.1136 0.039 Uiso 1 1 calc R . .
H21C H 0.4815 0.181 0.0272 0.039 Uiso 1 1 calc R . .
C22 C 0.43562(9) 0.4017(3) 0.0142(2) 0.0264(6) Uani 1 1 d . . .
H22A H 0.4563 0.4146 -0.0106 0.04 Uiso 1 1 calc R . .
H22B H 0.4432 0.4217 0.0753 0.04 Uiso 1 1 calc R . .
H22C H 0.4157 0.4606 -0.014 0.04 Uiso 1 1 calc R . .
C101 C 0.31801(8) 0.1951(3) 0.16547(19) 0.0257(6) Uani 1 1 d . . .
H101 H 0.3256 0.2841 0.1773 0.031 Uiso 1 1 calc R . .
C102 C 0.29354(8) 0.1414(4) 0.2065(2) 0.0310(7) Uani 1 1 d . . .
H102 H 0.2847 0.1925 0.246 0.037 Uiso 1 1 calc R . .
C103 C 0.28224(8) 0.0115(4) 0.1888(2) 0.0325(7) Uani 1 1 d . . .
H103 H 0.2658 -0.028 0.2168 0.039 Uiso 1 1 calc R . .
C104 C 0.29513(8) -0.0598(3) 0.1300(2) 0.0292(6) Uani 1 1 d . . .
H104 H 0.2873 -0.1482 0.1164 0.035 Uiso 1 1 calc R . .
C105 C 0.31974(7) -0.0001(3) 0.09089(18) 0.0221(5) Uani 1 1 d . . .
C106 C 0.33443(7) -0.0672(3) 0.02658(18) 0.0214(5) Uani 1 1 d . . .
C107 C 0.32430(9) -0.1943(3) -0.0029(2) 0.0289(6) Uani 1 1 d . . .
H107 H 0.3073 -0.2427 0.0191 0.035 Uiso 1 1 calc R . .
C108 C 0.33892(10) -0.2501(3) -0.0641(2) 0.0328(7) Uani 1 1 d . . .
H108 H 0.3324 -0.3371 -0.0844 0.039 Uiso 1 1 calc R . .
C109 C 0.36322(10) -0.1767(3) -0.0954(2) 0.0321(7) Uani 1 1 d . . .
H109 H 0.3734 -0.2124 -0.1382 0.039 Uiso 1 1 calc R . .
C110 C 0.37263(9) -0.0507(3) -0.06389(19) 0.0248(6) Uani 1 1 d . . .
H110 H 0.3896 -0.0016 -0.0855 0.03 Uiso 1 1 calc R . .
C201 C 0.41878(8) -0.0294(3) 0.16958(18) 0.0215(5) Uani 1 1 d . . .
H201 H 0.4109 -0.085 0.1211 0.026 Uiso 1 1 calc R . .
C202 C 0.44131(8) -0.0812(3) 0.24396(19) 0.0260(6) Uani 1 1 d . . .
H202 H 0.4488 -0.171 0.2462 0.031 Uiso 1 1 calc R . .
C203 C 0.45278(8) -0.0005(3) 0.3149(2) 0.0281(6) Uani 1 1 d . . .
H203 H 0.4681 -0.0343 0.3664 0.034 Uiso 1 1 calc R . .
C204 C 0.44156(8) 0.1305(3) 0.30944(18) 0.0247(6) Uani 1 1 d . . .
H204 H 0.4492 0.1876 0.3572 0.03 Uiso 1 1 calc R . .
C205 C 0.41897(7) 0.1774(3) 0.23331(17) 0.0184(5) Uani 1 1 d . . .
C206 C 0.40633(7) 0.3152(3) 0.22106(16) 0.0181(5) Uani 1 1 d . . .
C207 C 0.41395(9) 0.4092(3) 0.28614(18) 0.0279(6) Uani 1 1 d . . .
H207 H 0.4279 0.3855 0.3417 0.033 Uiso 1 1 calc R . .
C208 C 0.40113(10) 0.5372(3) 0.2697(2) 0.0324(7) Uani 1 1 d . . .
H208 H 0.406 0.6018 0.3137 0.039 Uiso 1 1 calc R . .
C209 C 0.38127(9) 0.5694(3) 0.18837(19) 0.0276(6) Uani 1 1 d . . .
H209 H 0.3724 0.6566 0.1753 0.033 Uiso 1 1 calc R . .
C210 C 0.37446(8) 0.4721(3) 0.12567(18) 0.0218(5) Uani 1 1 d . . .
H210 H 0.3609 0.4952 0.0696 0.026 Uiso 1 1 calc R . .
B1 B 0.26885(10) 0.5493(4) 0.1416(3) 0.0294(7) Uani 1 1 d . . .
F11 F 0.25932(6) 0.6677(2) 0.17130(16) 0.0416(5) Uani 1 1 d . . .
F12 F 0.23845(7) 0.4763(2) 0.10417(18) 0.0530(6) Uani 1 1 d . . .
F13 F 0.29167(8) 0.5679(3) 0.0902(2) 0.0622(8) Uani 1 1 d . . .
F14 F 0.28807(8) 0.4769(3) 0.2134(2) 0.0702(8) Uani 1 1 d . . .
B2 B 0.46251(8) 0.7396(3) 0.04683(17) 0.0381(9) Uani 1 1 d D . .
F21 F 0.47021(18) 0.6537(6) -0.0121(3) 0.0368(6) Uiso 0.5 1 d PD A 1
F22 F 0.49398(10) 0.7757(5) 0.1063(2) 0.0368(6) Uiso 0.5 1 d PD A 1
F23 F 0.44879(12) 0.8613(4) 0.0016(3) 0.0368(6) Uiso 0.5 1 d PD A 1
F24 F 0.43596(13) 0.6907(6) 0.0828(3) 0.0368(6) Uiso 0.5 1 d PD A 1
F21A F 0.4590(2) 0.6681(7) -0.0283(3) 0.0467(11) Uiso 0.3 1 d PD A 2
F22A F 0.49742(15) 0.6962(7) 0.1038(4) 0.0467(11) Uiso 0.3 1 d PD A 2
F23A F 0.46499(19) 0.8711(4) 0.0359(4) 0.0467(11) Uiso 0.3 1 d PD A 2
F24A F 0.43578(19) 0.7024(8) 0.0862(6) 0.0467(11) Uiso 0.3 1 d PD A 2
F21B F 0.4674(4) 0.6590(13) -0.0187(7) 0.0204(10) Uiso 0.2 1 d PD A 3
F22B F 0.4851(2) 0.8260(8) 0.1015(5) 0.0204(10) Uiso 0.2 1 d PD A 3
F23B F 0.4387(2) 0.8330(8) -0.0079(5) 0.0204(10) Uiso 0.2 1 d PD A 3
F24B F 0.4413(2) 0.6818(11) 0.0969(6) 0.0204(10) Uiso 0.2 1 d PD A 3
N302 N 0.5 0.3133(5) 0.25 0.0519(13) Uani 1 2 d S . .
C300 C 0.5051(3) 0.5633(8) 0.2237(6) 0.055(2) Uani 0.5 1 d P . .
C301 C 0.5 0.4222(6) 0.25 0.0440(13) Uani 1 2 d S . .
 
 
 
#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#
 
_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
Ru1 N211 2.091(2) . ?
Ru1 N200 2.093(2) . ?
Ru1 N111 2.093(2) . ?
Ru1 N100 2.098(2) . ?
Ru1 S1 2.2798(7) . ?
Ru1 S2 2.2826(7) . ?
S1 O1 1.484(2) . ?
S1 C12 1.780(3) . ?
S1 C11 1.787(3) . ?
S2 O2 1.487(2) . ?
S2 C22 1.776(3) . ?
S2 C21 1.783(3) . ?
N100 C101 1.341(4) . ?
N100 C105 1.359(4) . ?
N111 C110 1.350(4) . ?
N111 C106 1.363(3) . ?
N200 C201 1.348(3) . ?
N200 C205 1.358(3) . ?
N211 C210 1.348(3) . ?
N211 C206 1.363(3) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C101 C102 1.389(4) . ?
C101 H101 0.95 . ?
C102 C103 1.389(5) . ?
C102 H102 0.95 . ?
C103 C104 1.384(5) . ?
C103 H103 0.95 . ?
C104 C105 1.397(4) . ?
C104 H104 0.95 . ?
C105 C106 1.471(4) . ?
C106 C107 1.392(4) . ?
C107 C108 1.379(5) . ?
C107 H107 0.95 . ?
C108 C109 1.381(5) . ?
C108 H108 0.95 . ?
C109 C110 1.386(4) . ?
C109 H109 0.95 . ?
C110 H110 0.95 . ?
C201 C202 1.388(4) . ?
C201 H201 0.95 . ?
C202 C203 1.386(5) . ?
C202 H202 0.95 . ?
C203 C204 1.388(4) . ?
C203 H203 0.95 . ?
C204 C205 1.391(4) . ?
C204 H204 0.95 . ?
C205 C206 1.471(4) . ?
C206 C207 1.395(4) . ?
C207 C208 1.386(5) . ?
C207 H207 0.95 . ?
C208 C209 1.377(4) . ?
C208 H208 0.95 . ?
C209 C210 1.390(4) . ?
C209 H209 0.95 . ?
C210 H210 0.95 . ?
B1 F13 1.364(4) . ?
B1 F12 1.373(4) . ?
B1 F11 1.375(4) . ?
B1 F14 1.409(5) . ?
B2 F23A 1.350(4) . ?
B2 F22B 1.375(5) . ?
B2 F22 1.377(4) . ?
B2 F21 1.379(4) . ?
B2 F24 1.382(4) . ?
B2 F24A 1.386(4) . ?
B2 F21B 1.391(5) . ?
B2 F21A 1.393(4) . ?
B2 F24B 1.412(5) . ?
B2 F23B 1.442(5) . ?
B2 F23 1.459(4) . ?
B2 F22A 1.473(4) . ?
N302 C301 1.102(7) . ?
C300 C300 1.022(19) 2_655 ?
C300 C301 1.517(10) . ?
C301 C300 1.517(10) 2_655 ?
 
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
N211 Ru1 N200 78.43(9) . . ?
N211 Ru1 N111 167.09(9) . . ?
N200 Ru1 N111 92.43(9) . . ?
N211 Ru1 N100 91.83(9) . . ?
N200 Ru1 N100 84.81(9) . . ?
N111 Ru1 N100 78.14(9) . . ?
N211 Ru1 S1 97.08(6) . . ?
N200 Ru1 S1 175.48(6) . . ?
N111 Ru1 S1 91.92(6) . . ?
N100 Ru1 S1 94.89(7) . . ?
N211 Ru1 S2 91.54(6) . . ?
N200 Ru1 S2 92.51(6) . . ?
N111 Ru1 S2 98.01(7) . . ?
N100 Ru1 S2 175.19(7) . . ?
S1 Ru1 S2 88.10(2) . . ?
O1 S1 C12 107.21(15) . . ?
O1 S1 C11 106.50(14) . . ?
C12 S1 C11 99.53(16) . . ?
O1 S1 Ru1 115.48(9) . . ?
C12 S1 Ru1 112.13(12) . . ?
C11 S1 Ru1 114.57(11) . . ?
O2 S2 C22 106.67(13) . . ?
O2 S2 C21 107.35(14) . . ?
C22 S2 C21 98.94(15) . . ?
O2 S2 Ru1 115.51(9) . . ?
C22 S2 Ru1 113.91(11) . . ?
C21 S2 Ru1 112.95(10) . . ?
C101 N100 C105 119.1(2) . . ?
C101 N100 Ru1 125.8(2) . . ?
C105 N100 Ru1 114.79(18) . . ?
C110 N111 C106 117.9(2) . . ?
C110 N111 Ru1 126.74(19) . . ?
C106 N111 Ru1 115.18(18) . . ?
C201 N200 C205 119.1(2) . . ?
C201 N200 Ru1 125.63(19) . . ?
C205 N200 Ru1 115.23(17) . . ?
C210 N211 C206 118.2(2) . . ?
C210 N211 Ru1 126.72(18) . . ?
C206 N211 Ru1 114.91(17) . . ?
S1 C11 H11A 109.5 . . ?
S1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
S1 C12 H12A 109.5 . . ?
S1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S2 C21 H21A 109.5 . . ?
S2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
S2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
S2 C22 H22A 109.5 . . ?
S2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
S2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N100 C101 C102 122.4(3) . . ?
N100 C101 H101 118.8 . . ?
C102 C101 H101 118.8 . . ?
C101 C102 C103 118.7(3) . . ?
C101 C102 H102 120.6 . . ?
C103 C102 H102 120.6 . . ?
C104 C103 C102 119.3(3) . . ?
C104 C103 H103 120.3 . . ?
C102 C103 H103 120.3 . . ?
C103 C104 C105 119.1(3) . . ?
C103 C104 H104 120.4 . . ?
C105 C104 H104 120.4 . . ?
N100 C105 C104 121.3(3) . . ?
N100 C105 C106 115.7(2) . . ?
C104 C105 C106 123.0(3) . . ?
N111 C106 C107 121.5(3) . . ?
N111 C106 C105 115.2(2) . . ?
C107 C106 C105 123.3(3) . . ?
C108 C107 C106 119.9(3) . . ?
C108 C107 H107 120 . . ?
C106 C107 H107 120 . . ?
C107 C108 C109 118.6(3) . . ?
C107 C108 H108 120.7 . . ?
C109 C108 H108 120.7 . . ?
C108 C109 C110 119.5(3) . . ?
C108 C109 H109 120.3 . . ?
C110 C109 H109 120.3 . . ?
N111 C110 C109 122.6(3) . . ?
N111 C110 H110 118.7 . . ?
C109 C110 H110 118.7 . . ?
N200 C201 C202 121.9(3) . . ?
N200 C201 H201 119 . . ?
C202 C201 H201 119 . . ?
C203 C202 C201 119.2(3) . . ?
C203 C202 H202 120.4 . . ?
C201 C202 H202 120.4 . . ?
C202 C203 C204 119.0(3) . . ?
C202 C203 H203 120.5 . . ?
C204 C203 H203 120.5 . . ?
C203 C204 C205 119.4(3) . . ?
C203 C204 H204 120.3 . . ?
C205 C204 H204 120.3 . . ?
N200 C205 C204 121.3(3) . . ?
N200 C205 C206 115.5(2) . . ?
C204 C205 C206 123.2(3) . . ?
N211 C206 C207 121.2(3) . . ?
N211 C206 C205 115.6(2) . . ?
C207 C206 C205 123.2(2) . . ?
C208 C207 C206 119.9(3) . . ?
C208 C207 H207 120.1 . . ?
C206 C207 H207 120.1 . . ?
C209 C208 C207 118.9(3) . . ?
C209 C208 H208 120.6 . . ?
C207 C208 H208 120.6 . . ?
C208 C209 C210 119.0(3) . . ?
C208 C209 H209 120.5 . . ?
C210 C209 H209 120.5 . . ?
N211 C210 C209 122.9(3) . . ?
N211 C210 H210 118.6 . . ?
C209 C210 H210 118.6 . . ?
F13 B1 F12 113.6(3) . . ?
F13 B1 F11 111.2(3) . . ?
F12 B1 F11 110.8(3) . . ?
F13 B1 F14 107.6(3) . . ?
F12 B1 F14 106.4(3) . . ?
F11 B1 F14 106.9(3) . . ?
F23A B2 F22B 53.4(4) . . ?
F23A B2 F22 75.7(3) . . ?
F22B B2 F22 25.4(3) . . ?
F23A B2 F21 119.7(4) . . ?
F22B B2 F21 129.6(5) . . ?
F22 B2 F21 110.5(3) . . ?
F23A B2 F24 119.5(5) . . ?
F22B B2 F24 111.0(5) . . ?
F22 B2 F24 113.3(3) . . ?
F21 B2 F24 112.2(4) . . ?
F23A B2 F24A 114.4(3) . . ?
F22B B2 F24A 106.6(5) . . ?
F22 B2 F24A 110.9(5) . . ?
F21 B2 F24A 117.5(5) . . ?
F24 B2 F24A 5.4(5) . . ?
F23A B2 F21B 116.7(8) . . ?
F22B B2 F21B 132.9(8) . . ?
F22 B2 F21B 115.3(7) . . ?
F21 B2 F21B 5.8(8) . . ?
F24 B2 F21B 111.7(8) . . ?
F24A B2 F21B 116.9(8) . . ?
F23A B2 F21A 113.0(3) . . ?
F22B B2 F21A 142.7(5) . . ?
F22 B2 F21A 128.2(4) . . ?
F21 B2 F21A 19.2(4) . . ?
F24 B2 F21A 105.6(5) . . ?
F24A B2 F21A 110.3(3) . . ?
F21B B2 F21A 13.6(7) . . ?
F23A B2 F24B 123.7(6) . . ?
F22B B2 F24B 104.3(6) . . ?
F22 B2 F24B 103.2(5) . . ?
F21 B2 F24B 113.2(6) . . ?
F24 B2 F24B 11.4(5) . . ?
F24A B2 F24B 12.9(5) . . ?
F21B B2 F24B 114.0(8) . . ?
F21A B2 F24B 110.4(6) . . ?
F23A B2 F23B 47.7(4) . . ?
F22B B2 F23B 99.6(5) . . ?
F22 B2 F23B 123.3(4) . . ?
F21 B2 F23B 101.4(5) . . ?
F24 B2 F23B 94.9(5) . . ?
F24A B2 F23B 92.6(5) . . ?
F21B B2 F23B 95.8(7) . . ?
F21A B2 F23B 84.3(5) . . ?
F24B B2 F23B 105.4(6) . . ?
F23A B2 F23 29.5(3) . . ?
F22B B2 F23 82.5(4) . . ?
F22 B2 F23 105.1(3) . . ?
F21 B2 F23 107.2(3) . . ?
F24 B2 F23 108.1(3) . . ?
F24A B2 F23 104.6(4) . . ?
F21B B2 F23 102.2(7) . . ?
F21A B2 F23 93.3(4) . . ?
F24B B2 F23 117.2(5) . . ?
F23B B2 F23 18.6(4) . . ?
F23A B2 F22A 107.1(3) . . ?
F22B B2 F22A 58.4(4) . . ?
F22 B2 F22A 33.1(3) . . ?
F21 B2 F22A 85.8(4) . . ?
F24 B2 F22A 105.4(5) . . ?
F24A B2 F22A 106.2(3) . . ?
F21B B2 F22A 91.6(7) . . ?
F21A B2 F22A 105.0(3) . . ?
F24B B2 F22A 94.1(5) . . ?
F23B B2 F22A 154.1(5) . . ?
F23 B2 F22A 135.5(3) . . ?
C300 C300 C301 70.3(4) 2_655 . ?
N302 C301 C300 160.3(4) . 2_655 ?
N302 C301 C300 160.3(4) . . ?
C300 C301 C300 39.4(7) 2_655 . ?
 
