# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tomy41
_database_code_depnum_ccdc_archive 'CCDC 1054781'
_audit_update_record             
;
2015-03-18 deposited with the CCDC.
2015-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H47 B F4 N6 O Ru'
_chemical_formula_weight         659.59

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0534(2)
_cell_length_b                   13.6581(4)
_cell_length_c                   14.1481(4)
_cell_angle_alpha                100.097(2)
_cell_angle_beta                 97.841(2)
_cell_angle_gamma                96.840(2)
_cell_volume                     1501.38(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13356
_cell_measurement_theta_min      2.3222
_cell_measurement_theta_max      30.7125

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42715
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         28.28
_reflns_number_total             7446
_reflns_number_gt                5652
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'BRUKER XP'
_computing_publication_material  SHELXL-97'

_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.

 H atoms at C17, C19, C21 were refined freely but with C-H distance
 restraints (DFIX). Methyls were refined as idealized rigid groups
 allowed to rotate but not tip. Other H were included using a riding
 model starting from calculated positions.

 The THF molecule is disordered over two positions. Restraints were used
 to improve refinement stability, but the THF dimensions are not
 entirely satisfactory. It is possible that the disorder is more severe
 (e.g. involving a third site or rotated rings with exchange of O/C
 sites). Disordered groups should always be interpreted with caution.
;

_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)+(0.0274P)²] 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_extinction_coef       ?
_refine_ls_number_reflns         7446
_refine_ls_number_parameters     412
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0621
_refine_ls_wR_factor_gt          0.0605
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_restrained_S_all      0.903
_refine_ls_shift/su_max          0.001
_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
Ru1 Ru 0.75424(2) 0.672317(14) 0.177351(14) 0.01542(5) Uani 1 1 d . . .
N1 N 0.5332(2) 0.73310(13) 0.15408(13) 0.0169(4) Uani 1 1 d . . .
N2 N 0.6022(2) 0.59552(13) 0.25358(13) 0.0177(4) Uani 1 1 d . . .
N3 N 0.3721(2) 0.84235(13) 0.07467(12) 0.0171(4) Uani 1 1 d . . .
N4 N 0.5763(2) 0.91431(13) 0.19165(12) 0.0192(4) Uani 1 1 d . . .
N5 N 0.6304(2) 0.44976(13) 0.32608(12) 0.0177(4) Uani 1 1 d . . .
N6 N 0.7163(2) 0.59401(13) 0.42115(12) 0.0175(4) Uani 1 1 d . . .
C1 C 0.3877(3) 0.65732(17) 0.15395(16) 0.0202(5) Uani 1 1 d . . .
H1A H 0.3715 0.6041 0.0948 0.024 Uiso 1 1 calc R . .
H1B H 0.2832 0.6887 0.1550 0.024 Uiso 1 1 calc R . .
C2 C 0.4250(3) 0.61309(17) 0.24389(16) 0.0211(5) Uani 1 1 d . . .
H2A H 0.4069 0.6602 0.3020 0.025 Uiso 1 1 calc R . .
H2B H 0.3488 0.5490 0.2377 0.025 Uiso 1 1 calc R . .
C3 C 0.4983(3) 0.82384(16) 0.14031(15) 0.0158(5) Uani 1 1 d . . .
C4 C 0.3659(3) 0.94604(17) 0.08830(16) 0.0206(5) Uani 1 1 d . . .
C5 C 0.4927(3) 0.99039(17) 0.16021(16) 0.0222(5) Uani 1 1 d . . .
C6 C 0.2802(3) 0.76815(17) -0.00818(15) 0.0218(5) Uani 1 1 d . . .
H6A H 0.3518 0.7172 -0.0271 0.033 Uiso 1 1 calc R . .
H6B H 0.2502 0.8014 -0.0628 0.033 Uiso 1 1 calc R . .
H6C H 0.1767 0.7359 0.0096 0.033 Uiso 1 1 calc R . .
C7 C 0.2322(3) 0.98811(18) 0.03150(18) 0.0303(6) Uani 1 1 d . . .
H7A H 0.2339 1.0588 0.0609 0.045 Uiso 1 1 calc R . .
H7B H 0.1211 0.9501 0.0318 0.045 Uiso 1 1 calc R . .
H7C H 0.2533 0.9831 -0.0356 0.045 Uiso 1 1 calc R . .
C8 C 0.5455(3) 1.09796(17) 0.20725(19) 0.0340(6) Uani 1 1 d . . .
H8A H 0.4696 1.1391 0.1775 0.051 Uiso 1 1 calc R . .
H8B H 0.6619 1.1194 0.1984 0.051 Uiso 1 1 calc R . .
H8C H 0.5397 1.1063 0.2769 0.051 Uiso 1 1 calc R . .
C9 C 0.7020(3) 0.93134(17) 0.27949(16) 0.0257(5) Uani 1 1 d . . .
H9A H 0.6516 0.9589 0.3358 0.039 Uiso 1 1 calc R . .
H9B H 0.7991 0.9791 0.2733 0.039 Uiso 1 1 calc R . .
H9C H 0.7400 0.8675 0.2884 0.039 Uiso 1 1 calc R . .
C10 C 0.6473(3) 0.54945(16) 0.32890(15) 0.0158(5) Uani 1 1 d . . .
C11 C 0.6886(3) 0.43077(17) 0.41767(16) 0.0201(5) Uani 1 1 d . . .
C12 C 0.7420(3) 0.52062(17) 0.47689(15) 0.0198(5) Uani 1 1 d . . .
C13 C 0.5623(3) 0.37342(17) 0.23944(16) 0.0262(5) Uani 1 1 d . . .
H13A H 0.4526 0.3391 0.2474 0.039 Uiso 1 1 calc R . .
H13B H 0.6410 0.3244 0.2300 0.039 Uiso 1 1 calc R . .
H13C H 0.5475 0.4054 0.1826 0.039 Uiso 1 1 calc R . .
C14 C 0.6863(3) 0.32633(18) 0.43558(18) 0.0320(6) Uani 1 1 d . . .
H14A H 0.7657 0.2928 0.3992 0.048 Uiso 1 1 calc R . .
H14B H 0.5718 0.2890 0.4141 0.048 Uiso 1 1 calc R . .
H14C H 0.7201 0.3285 0.5052 0.048 Uiso 1 1 calc R . .
C15 C 0.8165(3) 0.54767(19) 0.58223(16) 0.0305(6) Uani 1 1 d . . .
H15A H 0.8214 0.4863 0.6088 0.046 Uiso 1 1 calc R . .
H15B H 0.7459 0.5901 0.6173 0.046 Uiso 1 1 calc R . .
H15C H 0.9312 0.5844 0.5898 0.046 Uiso 1 1 calc R . .
C16 C 0.7548(3) 0.70292(17) 0.45614(16) 0.0266(6) Uani 1 1 d . . .
H16A H 0.7333 0.7372 0.4013 0.040 Uiso 1 1 calc R . .
H16B H 0.8741 0.7209 0.4862 0.040 Uiso 1 1 calc R . .
H16C H 0.6827 0.7236 0.5043 0.040 Uiso 1 1 calc R . .
C17 C 0.9118(3) 0.79390(18) 0.13912(18) 0.0230(5) Uani 1 1 d D . .
H17A H 0.860(3) 0.8510(13) 0.1277(14) 0.017(6) Uiso 1 1 d D . .
H17B H 1.019(2) 0.8111(15) 0.1833(14) 0.017(6) Uiso 1 1 d D . .
C18 C 0.8789(3) 0.70963(18) 0.06204(16) 0.0216(5) Uani 1 1 d . . .
C19 C 0.9120(3) 0.61325(17) 0.07915(16) 0.0189(5) Uani 1 1 d D . .
H19 H 0.879(3) 0.5579(14) 0.0281(13) 0.020(6) Uiso 1 1 d D . .
C20 C 0.9589(3) 0.58481(16) 0.17036(15) 0.0165(5) Uani 1 1 d . . .
C21 C 0.9904(3) 0.65759(18) 0.25862(16) 0.0194(5) Uani 1 1 d D . .
H21A H 1.071(2) 0.7177(13) 0.2686(15) 0.018(6) Uiso 1 1 d D . .
H21B H 0.994(3) 0.6314(17) 0.3198(13) 0.030(7) Uiso 1 1 d D . .
C22 C 0.7805(3) 0.7142(2) -0.03610(16) 0.0305(6) Uani 1 1 d . . .
H22A H 0.6986 0.7613 -0.0271 0.046 Uiso 1 1 calc R . .
H22B H 0.7204 0.6472 -0.0671 0.046 Uiso 1 1 calc R . .
H22C H 0.8592 0.7372 -0.0775 0.046 Uiso 1 1 calc R . .
C23 C 0.9442(3) 0.47458(16) 0.17184(17) 0.0229(5) Uani 1 1 d . . .
H23A H 0.8583 0.4373 0.1176 0.034 Uiso 1 1 calc R . .
H23B H 0.9108 0.4627 0.2334 0.034 Uiso 1 1 calc R . .
H23C H 1.0537 0.4517 0.1655 0.034 Uiso 1 1 calc R . .
B1 B 0.0319(4) 0.1955(2) 0.2635(2) 0.0260(6) Uani 1 1 d . . .
F1 F -0.01879(19) 0.17649(11) 0.34884(10) 0.0393(4) Uani 1 1 d . . .
F2 F -0.0073(2) 0.10830(11) 0.19304(11) 0.0472(4) Uani 1 1 d . . .
F3 F 0.20434(18) 0.22884(11) 0.27966(11) 0.0393(4) Uani 1 1 d . . .
F4 F -0.0572(2) 0.26818(11) 0.23255(11) 0.0462(4) Uani 1 1 d . . .
O1 O 0.3226(6) 0.9041(4) 0.3302(3) 0.106(2) Uani 0.698(6) 1 d PD A 1
C24 C 0.3248(7) 0.8658(4) 0.4143(4) 0.0528(15) Uani 0.698(6) 1 d PDU A 1
H24A H 0.4277 0.8957 0.4621 0.063 Uiso 0.698(6) 1 calc PR A 1
H24B H 0.3190 0.7917 0.4004 0.063 Uiso 0.698(6) 1 calc PR A 1
C25 C 0.1642(10) 0.8972(5) 0.4508(7) 0.0551(19) Uani 0.698(6) 1 d PDU A 1
H25A H 0.0617 0.8534 0.4126 0.066 Uiso 0.698(6) 1 calc PR A 1
H25B H 0.1679 0.8933 0.5203 0.066 Uiso 0.698(6) 1 calc PR A 1
C26 C 0.1641(7) 1.0041(4) 0.4370(3) 0.0536(15) Uani 0.698(6) 1 d PDU A 1
H26A H 0.0475 1.0203 0.4248 0.064 Uiso 0.698(6) 1 calc PR A 1
H26B H 0.2300 1.0526 0.4938 0.064 Uiso 0.698(6) 1 calc PR A 1
C27 C 0.2469(10) 1.0023(8) 0.3506(7) 0.101(3) Uani 0.698(6) 1 d PDU A 1
H27A H 0.3377 1.0607 0.3618 0.122 Uiso 0.698(6) 1 calc PR A 1
H27B H 0.1633 1.0067 0.2939 0.122 Uiso 0.698(6) 1 calc PR A 1
O1' O 0.4146(9) 0.9805(6) 0.4044(6) 0.056(3) Uiso 0.302(6) 1 d PD A 2
C24' C 0.379(2) 0.8981(14) 0.4542(15) 0.114(7) Uiso 0.302(6) 1 d PDU A 2
H24C H 0.4435 0.9143 0.5211 0.137 Uiso 0.302(6) 1 calc PR A 2
H24D H 0.4127 0.8362 0.4192 0.137 Uiso 0.302(6) 1 calc PR A 2
C25' C 0.195(3) 0.883(2) 0.457(2) 0.084(6) Uiso 0.302(6) 1 d PDU A 2
H25C H 0.1422 0.8144 0.4231 0.101 Uiso 0.302(6) 1 calc PR A 2
H25D H 0.1730 0.8931 0.5251 0.101 Uiso 0.302(6) 1 calc PR A 2
C26' C 0.1296(18) 0.9594(14) 0.4068(13) 0.083(5) Uiso 0.302(6) 1 d PDU A 2
H26C H 0.0144 0.9341 0.3700 0.100 Uiso 0.302(6) 1 calc PR A 2
H26D H 0.1255 1.0216 0.4538 0.100 Uiso 0.302(6) 1 calc PR A 2
C27' C 0.249(2) 0.978(2) 0.3413(15) 0.089(6) Uiso 0.302(6) 1 d PDU A 2
H27C H 0.2407 1.0430 0.3202 0.107 Uiso 0.302(6) 1 calc PR A 2
H27D H 0.2312 0.9234 0.2833 0.107 Uiso 0.302(6) 1 calc PR A 2


_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 N2 2.0529(17) . ?
Ru1 N1 2.0627(17) . ?
Ru1 C19 2.128(2) . ?
Ru1 C18 2.132(2) . ?
Ru1 C21 2.134(2) . ?
Ru1 C20 2.151(2) . ?
Ru1 C17 2.159(2) . ?
N1 C3 1.344(3) . ?
N1 C1 1.468(3) . ?
N2 C10 1.359(3) . ?
N2 C2 1.467(3) . ?
N3 C3 1.358(3) . ?
N3 C4 1.403(3) . ?
N3 C6 1.455(3) . ?
N4 C3 1.351(3) . ?
N4 C5 1.406(3) . ?
N4 C9 1.457(3) . ?
N5 C10 1.345(3) . ?
N5 C11 1.395(3) . ?
N5 C13 1.457(3) . ?
N6 C10 1.351(3) . ?
N6 C12 1.397(3) . ?
N6 C16 1.464(3) . ?
C1 C2 1.511(3) . ?
C4 C5 1.341(3) . ?
C4 C7 1.486(3) . ?
C5 C8 1.488(3) . ?
C11 C12 1.345(3) . ?
C11 C14 1.490(3) . ?
C12 C15 1.493(3) . ?
C17 C18 1.412(3) . ?
C18 C19 1.428(3) . ?
C18 C22 1.517(3) . ?
C19 C20 1.427(3) . ?
C20 C21 1.425(3) . ?
C20 C23 1.500(3) . ?
B1 F1 1.382(3) . ?
B1 F3 1.384(3) . ?
B1 F2 1.385(3) . ?
B1 F4 1.389(3) . ?
O1 C24 1.380(5) . ?
O1 C27 1.536(9) . ?
C24 C25 1.537(7) . ?
C25 C26 1.505(7) . ?
C26 C27 1.468(7) . ?
O1' C24' 1.450(13) . ?
O1' C27' 1.494(15) . ?
C24' C25' 1.478(14) . ?
C25' C26' 1.473(15) . ?
C26' C27' 1.455(14) . ?

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
N2 Ru1 N1 78.52(7) . . ?
N2 Ru1 C19 128.00(8) . . ?
N1 Ru1 C19 131.28(8) . . ?
N2 Ru1 C18 161.08(8) . . ?
N1 Ru1 C18 101.84(8) . . ?
C19 Ru1 C18 39.18(8) . . ?
N2 Ru1 C21 96.66(8) . . ?
N1 Ru1 C21 154.58(8) . . ?
C19 Ru1 C21 71.12(9) . . ?
C18 Ru1 C21 90.69(9) . . ?
N2 Ru1 C20 101.65(7) . . ?
N1 Ru1 C20 166.52(7) . . ?
C19 Ru1 C20 38.95(8) . . ?
C18 Ru1 C20 73.57(8) . . ?
C21 Ru1 C20 38.84(8) . . ?
N2 Ru1 C17 160.17(8) . . ?
N1 Ru1 C17 94.83(8) . . ?
C19 Ru1 C17 70.19(9) . . ?
C18 Ru1 C17 38.41(9) . . ?
C21 Ru1 C17 81.28(9) . . ?
C20 Ru1 C17 89.15(9) . . ?
C3 N1 C1 116.53(17) . . ?
C3 N1 Ru1 133.96(15) . . ?
C1 N1 Ru1 109.51(12) . . ?
C10 N2 C2 113.01(16) . . ?
C10 N2 Ru1 129.01(14) . . ?
C2 N2 Ru1 116.02(12) . . ?
C3 N3 C4 109.77(18) . . ?
C3 N3 C6 124.33(17) . . ?
C4 N3 C6 124.93(17) . . ?
C3 N4 C5 109.33(18) . . ?
C3 N4 C9 125.89(17) . . ?
C5 N4 C9 123.53(18) . . ?
C10 N5 C11 110.05(18) . . ?
C10 N5 C13 124.56(18) . . ?
C11 N5 C13 125.39(18) . . ?
C10 N6 C12 109.63(18) . . ?
C10 N6 C16 124.36(17) . . ?
C12 N6 C16 126.00(18) . . ?
N1 C1 C2 107.26(17) . . ?
N2 C2 C1 107.70(17) . . ?
N1 C3 N4 126.94(19) . . ?
N1 C3 N3 126.53(19) . . ?
N4 C3 N3 106.48(17) . . ?
C5 C4 N3 106.73(18) . . ?
C5 C4 C7 131.4(2) . . ?
N3 C4 C7 121.8(2) . . ?
C4 C5 N4 107.62(19) . . ?
C4 C5 C8 130.9(2) . . ?
N4 C5 C8 121.4(2) . . ?
N5 C10 N6 106.40(17) . . ?
N5 C10 N2 126.41(19) . . ?
N6 C10 N2 127.19(19) . . ?
C12 C11 N5 106.84(19) . . ?
C12 C11 C14 131.5(2) . . ?
N5 C11 C14 121.7(2) . . ?
C11 C12 N6 107.07(18) . . ?
C11 C12 C15 131.2(2) . . ?
N6 C12 C15 121.7(2) . . ?
C18 C17 Ru1 69.77(13) . . ?
C17 C18 C19 120.4(2) . . ?
C17 C18 C22 121.2(2) . . ?
C19 C18 C22 117.6(2) . . ?
C17 C18 Ru1 71.82(13) . . ?
C19 C18 Ru1 70.26(12) . . ?
C22 C18 Ru1 121.67(16) . . ?
C20 C19 C18 127.9(2) . . ?
C20 C19 Ru1 71.40(12) . . ?
C18 C19 Ru1 70.56(12) . . ?
C21 C20 C19 120.7(2) . . ?
C21 C20 C23 120.84(19) . . ?
C19 C20 C23 117.57(19) . . ?
C21 C20 Ru1 69.94(12) . . ?
C19 C20 Ru1 69.65(12) . . ?
C23 C20 Ru1 125.02(15) . . ?
C20 C21 Ru1 71.23(12) . . ?
F1 B1 F3 109.7(2) . . ?
F1 B1 F2 109.2(2) . . ?
F3 B1 F2 110.4(2) . . ?
F1 B1 F4 108.3(2) . . ?
F3 B1 F4 110.4(2) . . ?
F2 B1 F4 108.8(2) . . ?
C24 O1 C27 105.5(4) . . ?
O1 C24 C25 102.3(4) . . ?
C26 C25 C24 105.0(4) . . ?
C27 C26 C25 100.9(5) . . ?
C26 C27 O1 109.1(4) . . ?
C24' O1' C27' 102.5(11) . . ?
O1' C24' C25' 108.0(11) . . ?
C26' C25' C24' 104.1(11) . . ?
C27' C26' C25' 104.8(12) . . ?
C26' C27' O1' 101.5(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ru1 N1 C3 148.7(2) . . . . ?
C19 Ru1 N1 C3 -80.2(2) . . . . ?
C18 Ru1 N1 C3 -50.6(2) . . . . ?
C21 Ru1 N1 C3 67.4(3) . . . . ?
C20 Ru1 N1 C3 -119.2(3) . . . . ?
C17 Ru1 N1 C3 -12.4(2) . . . . ?
N2 Ru1 N1 C1 -30.88(13) . . . . ?
C19 Ru1 N1 C1 100.24(16) . . . . ?
C18 Ru1 N1 C1 129.80(14) . . . . ?
C21 Ru1 N1 C1 -112.2(2) . . . . ?
C20 Ru1 N1 C1 61.2(4) . . . . ?
C17 Ru1 N1 C1 168.01(14) . . . . ?
N1 Ru1 N2 C10 -156.49(19) . . . . ?
C19 Ru1 N2 C10 69.4(2) . . . . ?
C18 Ru1 N2 C10 110.4(3) . . . . ?
C21 Ru1 N2 C10 -1.78(19) . . . . ?
C20 Ru1 N2 C10 37.3(2) . . . . ?
C17 Ru1 N2 C10 -84.5(3) . . . . ?
N1 Ru1 N2 C2 6.30(15) . . . . ?
C19 Ru1 N2 C2 -127.78(15) . . . . ?
C18 Ru1 N2 C2 -86.8(3) . . . . ?
C21 Ru1 N2 C2 161.01(15) . . . . ?
C20 Ru1 N2 C2 -159.94(15) . . . . ?
C17 Ru1 N2 C2 78.3(3) . . . . ?
C3 N1 C1 C2 -130.08(19) . . . . ?
Ru1 N1 C1 C2 49.57(19) . . . . ?
C10 N2 C2 C1 -175.95(18) . . . . ?
Ru1 N2 C2 C1 18.5(2) . . . . ?
N1 C1 C2 N2 -43.2(2) . . . . ?
C1 N1 C3 N4 134.0(2) . . . . ?
Ru1 N1 C3 N4 -45.5(3) . . . . ?
C1 N1 C3 N3 -42.7(3) . . . . ?
Ru1 N1 C3 N3 137.76(19) . . . . ?
C5 N4 C3 N1 -174.8(2) . . . . ?
C9 N4 C3 N1 -7.3(4) . . . . ?
C5 N4 C3 N3 2.5(2) . . . . ?
C9 N4 C3 N3 170.01(19) . . . . ?
C4 N3 C3 N1 174.4(2) . . . . ?
C6 N3 C3 N1 -16.3(3) . . . . ?
C4 N3 C3 N4 -2.8(2) . . . . ?
C6 N3 C3 N4 166.38(19) . . . . ?
C3 N3 C4 C5 2.1(2) . . . . ?
C6 N3 C4 C5 -167.0(2) . . . . ?
C3 N3 C4 C7 -175.5(2) . . . . ?
C6 N3 C4 C7 15.4(3) . . . . ?
N3 C4 C5 N4 -0.5(2) . . . . ?
C7 C4 C5 N4 176.8(2) . . . . ?
N3 C4 C5 C8 -178.4(2) . . . . ?
C7 C4 C5 C8 -1.1(4) . . . . ?
C3 N4 C5 C4 -1.2(3) . . . . ?
C9 N4 C5 C4 -169.1(2) . . . . ?
C3 N4 C5 C8 176.9(2) . . . . ?
C9 N4 C5 C8 9.1(3) . . . . ?
C11 N5 C10 N6 0.3(2) . . . . ?
C13 N5 C10 N6 -179.30(19) . . . . ?
C11 N5 C10 N2 -179.20(19) . . . . ?
C13 N5 C10 N2 1.2(3) . . . . ?
C12 N6 C10 N5 -0.3(2) . . . . ?
C16 N6 C10 N5 -179.42(19) . . . . ?
C12 N6 C10 N2 179.2(2) . . . . ?
C16 N6 C10 N2 0.1(3) . . . . ?
C2 N2 C10 N5 87.6(3) . . . . ?
Ru1 N2 C10 N5 -109.2(2) . . . . ?
C2 N2 C10 N6 -91.8(3) . . . . ?
Ru1 N2 C10 N6 71.4(3) . . . . ?
C10 N5 C11 C12 -0.1(2) . . . . ?
C13 N5 C11 C12 179.4(2) . . . . ?
C10 N5 C11 C14 -179.5(2) . . . . ?
C13 N5 C11 C14 0.1(3) . . . . ?
N5 C11 C12 N6 0.0(2) . . . . ?
C14 C11 C12 N6 179.2(2) . . . . ?
N5 C11 C12 C15 -180.0(2) . . . . ?
C14 C11 C12 C15 -0.8(4) . . . . ?
C10 N6 C12 C11 0.2(2) . . . . ?
C16 N6 C12 C11 179.3(2) . . . . ?
C10 N6 C12 C15 -179.8(2) . . . . ?
C16 N6 C12 C15 -0.7(3) . . . . ?
N2 Ru1 C17 C18 -172.25(19) . . . . ?
N1 Ru1 C17 C18 -103.00(13) . . . . ?
C19 Ru1 C17 C18 29.32(13) . . . . ?
C21 Ru1 C17 C18 102.31(14) . . . . ?
C20 Ru1 C17 C18 64.11(14) . . . . ?
Ru1 C17 C18 C19 -52.76(19) . . . . ?
Ru1 C17 C18 C22 116.6(2) . . . . ?
N2 Ru1 C18 C17 171.9(2) . . . . ?
N1 Ru1 C18 C17 82.76(14) . . . . ?
C19 Ru1 C18 C17 -133.2(2) . . . . ?
C21 Ru1 C18 C17 -74.97(14) . . . . ?
C20 Ru1 C18 C17 -110.31(15) . . . . ?
N2 Ru1 C18 C19 -54.9(3) . . . . ?
N1 Ru1 C18 C19 -144.07(13) . . . . ?
C21 Ru1 C18 C19 58.20(14) . . . . ?
C20 Ru1 C18 C19 22.86(13) . . . . ?
C17 Ru1 C18 C19 133.2(2) . . . . ?
N2 Ru1 C18 C22 55.9(3) . . . . ?
N1 Ru1 C18 C22 -33.2(2) . . . . ?
C19 Ru1 C18 C22 110.9(2) . . . . ?
C21 Ru1 C18 C22 169.08(19) . . . . ?
C20 Ru1 C18 C22 133.7(2) . . . . ?
C17 Ru1 C18 C22 -116.0(2) . . . . ?
C17 C18 C19 C20 8.1(4) . . . . ?
C22 C18 C19 C20 -161.6(2) . . . . ?
Ru1 C18 C19 C20 -45.4(2) . . . . ?
C17 C18 C19 Ru1 53.47(19) . . . . ?
C22 C18 C19 Ru1 -116.23(19) . . . . ?
N2 Ru1 C19 C20 -56.03(16) . . . . ?
N1 Ru1 C19 C20 -166.51(12) . . . . ?
C18 Ru1 C19 C20 143.7(2) . . . . ?
C21 Ru1 C19 C20 27.57(13) . . . . ?
C17 Ru1 C19 C20 114.86(15) . . . . ?
N2 Ru1 C19 C18 160.32(12) . . . . ?
N1 Ru1 C19 C18 49.84(17) . . . . ?
C21 Ru1 C19 C18 -116.08(15) . . . . ?
C20 Ru1 C19 C18 -143.7(2) . . . . ?
C17 Ru1 C19 C18 -28.79(13) . . . . ?
C18 C19 C20 C21 -4.7(4) . . . . ?
Ru1 C19 C20 C21 -49.74(19) . . . . ?
C18 C19 C20 C23 164.8(2) . . . . ?
Ru1 C19 C20 C23 119.79(18) . . . . ?
C18 C19 C20 Ru1 45.1(2) . . . . ?
N2 Ru1 C20 C21 -86.15(14) . . . . ?
N1 Ru1 C20 C21 -175.5(3) . . . . ?
C19 Ru1 C20 C21 135.7(2) . . . . ?
C18 Ru1 C20 C21 112.73(15) . . . . ?
C17 Ru1 C20 C21 77.09(14) . . . . ?
N2 Ru1 C20 C19 138.14(13) . . . . ?
N1 Ru1 C20 C19 48.8(4) . . . . ?
C18 Ru1 C20 C19 -22.98(13) . . . . ?
C21 Ru1 C20 C19 -135.7(2) . . . . ?
C17 Ru1 C20 C19 -58.62(14) . . . . ?
N2 Ru1 C20 C23 28.09(19) . . . . ?
N1 Ru1 C20 C23 -61.3(4) . . . . ?
C19 Ru1 C20 C23 -110.1(2) . . . . ?
C18 Ru1 C20 C23 -133.0(2) . . . . ?
C21 Ru1 C20 C23 114.2(2) . . . . ?
C17 Ru1 C20 C23 -168.68(19) . . . . ?
C19 C20 C21 Ru1 49.61(18) . . . . ?
C23 C20 C21 Ru1 -119.57(19) . . . . ?
N2 Ru1 C21 C20 100.31(13) . . . . ?
N1 Ru1 C21 C20 177.55(16) . . . . ?
C19 Ru1 C21 C20 -27.64(13) . . . . ?
C18 Ru1 C21 C20 -62.22(14) . . . . ?
C17 Ru1 C21 C20 -99.59(14) . . . . ?
C27 O1 C24 C25 34.3(7) . . . . ?
O1 C24 C25 C26 -42.9(7) . . . . ?
C24 C25 C26 C27 31.7(8) . . . . ?
C25 C26 C27 O1 -11.1(9) . . . . ?
C24 O1 C27 C26 -15.5(9) . . . . ?
C27' O1' C24' C25' -26(2) . . . . ?
O1' C24' C25' C26' 0(3) . . . . ?
C24' C25' C26' C27' 26(3) . . . . ?
C25' C26' C27' O1' -42(2) . . . . ?
C24' O1' C27' C26' 41(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C14 H14A F1 0.98 2.58 3.522(3) 162.1 1_655
C16 H16B F1 0.98 2.55 3.289(3) 132.4 2_666
C13 H13A F3 0.98 2.50 3.467(3) 169.3 .
C15 H15B F3 0.98 2.60 3.359(3) 134.7 2_666

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.071

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tomy39
_database_code_depnum_ccdc_archive 'CCDC 1054782'
_audit_update_record             
;
2015-03-18 deposited with the CCDC.
2015-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H47 B F4 N6 O Ru'
_chemical_formula_weight         659.59

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4989(5)
_cell_length_b                   11.8261(4)
_cell_length_c                   17.6250(8)
_cell_angle_alpha                100.627(3)
_cell_angle_beta                 95.959(4)
_cell_angle_gamma                97.082(4)
_cell_volume                     1511.62(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    24170
_cell_measurement_theta_min      2.3139
_cell_measurement_theta_max      32.7091

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97401
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            60750
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         31.00
_reflns_number_total             9616
_reflns_number_gt                7801
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_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.

 H atoms at C17, C19, C21 were refined freely but with C-H distance
 restraints (DFIX). Methyls were refined as idealized rigid groups
 allowed to rotate but not tip. Other H were included using a riding
 model starting from calculated positions.
;

_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)+(0.0265P)²] 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_extinction_coef       ?
_refine_ls_number_reflns         9616
_refine_ls_number_parameters     391
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0554
_refine_ls_wR_factor_gt          0.0544
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_restrained_S_all      0.938
_refine_ls_shift/su_max          0.002
_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
Ru1 Ru 0.859280(16) 0.686557(11) 0.204332(7) 0.01133(3) Uani 1 1 d . . .
N1 N 0.63285(16) 0.74460(11) 0.25478(7) 0.0142(2) Uani 1 1 d . . .
N2 N 0.76777(16) 0.78400(11) 0.13035(7) 0.0145(2) Uani 1 1 d . . .
N3 N 0.52559(16) 0.78259(11) 0.38121(7) 0.0149(2) Uani 1 1 d . . .
N4 N 0.49150(16) 0.60391(10) 0.31837(7) 0.0142(2) Uani 1 1 d . . .
N5 N 1.01063(15) 0.86612(10) 0.06935(7) 0.0128(2) Uani 1 1 d . . .
N6 N 0.78394(16) 0.76112(10) -0.00848(7) 0.0140(2) Uani 1 1 d . . .
C1 C 0.5890(2) 0.85099(13) 0.22896(8) 0.0167(3) Uani 1 1 d . . .
H1A H 0.6788 0.9189 0.2554 0.020 Uiso 1 1 calc R . .
H1B H 0.4670 0.8663 0.2409 0.020 Uiso 1 1 calc R . .
C2 C 0.5947(2) 0.82879(14) 0.14207(9) 0.0173(3) Uani 1 1 d . . .
H2A H 0.4907 0.7708 0.1146 0.021 Uiso 1 1 calc R . .
H2B H 0.5909 0.9016 0.1222 0.021 Uiso 1 1 calc R . .
C3 C 0.55555(18) 0.71445(12) 0.31388(8) 0.0123(3) Uani 1 1 d . . .
C4 C 0.44189(19) 0.71341(14) 0.42783(8) 0.0183(3) Uani 1 1 d . . .
C5 C 0.42256(19) 0.60278(14) 0.38904(8) 0.0173(3) Uani 1 1 d . . .
C6 C 0.5948(3) 0.90623(14) 0.40570(10) 0.0289(4) Uani 1 1 d . . .
H6A H 0.7049 0.9241 0.3821 0.043 Uiso 1 1 calc R . .
H6B H 0.6230 0.9258 0.4625 0.043 Uiso 1 1 calc R . .
H6C H 0.5029 0.9518 0.3889 0.043 Uiso 1 1 calc R . .
C7 C 0.3846(2) 0.76567(17) 0.50341(9) 0.0291(4) Uani 1 1 d . . .
H7A H 0.3275 0.7038 0.5269 0.044 Uiso 1 1 calc R . .
H7B H 0.2978 0.8189 0.4944 0.044 Uiso 1 1 calc R . .
H7C H 0.4909 0.8087 0.5386 0.044 Uiso 1 1 calc R . .
C8 C 0.3430(2) 0.49154(15) 0.40888(10) 0.0265(4) Uani 1 1 d . . .
H8A H 0.3051 0.5075 0.4609 0.040 Uiso 1 1 calc R . .
H8B H 0.4339 0.4386 0.4081 0.040 Uiso 1 1 calc R . .
H8C H 0.2377 0.4555 0.3706 0.040 Uiso 1 1 calc R . .
C9 C 0.4691(2) 0.50443(13) 0.25421(9) 0.0194(3) Uani 1 1 d . . .
H9A H 0.3399 0.4802 0.2355 0.029 Uiso 1 1 calc R . .
H9B H 0.5204 0.4401 0.2721 0.029 Uiso 1 1 calc R . .
H9C H 0.5321 0.5259 0.2118 0.029 Uiso 1 1 calc R . .
C10 C 0.84671(19) 0.80376(12) 0.06748(8) 0.0133(3) Uani 1 1 d . . .
C11 C 1.05451(19) 0.86149(12) -0.00624(8) 0.0134(3) Uani 1 1 d . . .
C12 C 0.91180(19) 0.79702(12) -0.05507(8) 0.0140(3) Uani 1 1 d . . .
C13 C 1.1185(2) 0.93130(13) 0.14127(8) 0.0174(3) Uani 1 1 d . . .
H13A H 1.0501 0.9892 0.1672 0.026 Uiso 1 1 calc R . .
H13B H 1.2318 0.9706 0.1292 0.026 Uiso 1 1 calc R . .
H13C H 1.1460 0.8778 0.1758 0.026 Uiso 1 1 calc R . .
C14 C 1.23138(19) 0.91754(13) -0.02246(9) 0.0178(3) Uani 1 1 d . . .
H14A H 1.2331 0.9064 -0.0789 0.027 Uiso 1 1 calc R . .
H14B H 1.3297 0.8823 0.0007 0.027 Uiso 1 1 calc R . .
H14C H 1.2479 1.0009 0.0001 0.027 Uiso 1 1 calc R . .
C15 C 0.8810(2) 0.76049(14) -0.14157(8) 0.0188(3) Uani 1 1 d . . .
H15A H 0.9846 0.7946 -0.1636 0.028 Uiso 1 1 calc R . .
H15B H 0.7706 0.7874 -0.1619 0.028 Uiso 1 1 calc R . .
H15C H 0.8675 0.6755 -0.1560 0.028 Uiso 1 1 calc R . .
C16 C 0.6180(2) 0.67969(14) -0.03649(9) 0.0215(3) Uani 1 1 d . . .
H16A H 0.5698 0.6523 0.0076 0.032 Uiso 1 1 calc R . .
H16B H 0.6442 0.6133 -0.0737 0.032 Uiso 1 1 calc R . .
H16C H 0.5283 0.7187 -0.0622 0.032 Uiso 1 1 calc R . .
C17 C 1.0657(2) 0.73088(14) 0.29870(9) 0.0195(3) Uani 1 1 d D . .
H17A H 1.1833(18) 0.7458(13) 0.2843(8) 0.011(4) Uiso 1 1 d D . .
H17B H 1.048(2) 0.7927(13) 0.3414(9) 0.024(5) Uiso 1 1 d D . .
C18 C 0.98089(19) 0.61571(13) 0.30012(8) 0.0164(3) Uani 1 1 d . . .
C19 C 0.94286(19) 0.52770(13) 0.23175(9) 0.0152(3) Uani 1 1 d D . .
H19 H 0.868(2) 0.4601(13) 0.2364(10) 0.024(5) Uiso 1 1 d D . .
C20 C 0.97531(19) 0.54294(13) 0.15477(8) 0.0154(3) Uani 1 1 d . . .
C21 C 1.0876(2) 0.64265(14) 0.14458(9) 0.0178(3) Uani 1 1 d D . .
H21A H 1.090(2) 0.6536(14) 0.0918(8) 0.020(4) Uiso 1 1 d D . .
H21B H 1.2067(19) 0.6739(14) 0.1752(9) 0.017(4) Uiso 1 1 d D . .
C22 C 0.9040(2) 0.59241(15) 0.37278(9) 0.0226(3) Uani 1 1 d . . .
H22A H 0.8198 0.5194 0.3600 0.034 Uiso 1 1 calc R . .
H22B H 0.8396 0.6563 0.3932 0.034 Uiso 1 1 calc R . .
H22C H 1.0030 0.5864 0.4121 0.034 Uiso 1 1 calc R . .
C23 C 0.8706(2) 0.45657(14) 0.08572(9) 0.0223(3) Uani 1 1 d . . .
H23A H 0.8264 0.4982 0.0461 0.033 Uiso 1 1 calc R . .
H23B H 0.7675 0.4127 0.1026 0.033 Uiso 1 1 calc R . .
H23C H 0.9502 0.4028 0.0638 0.033 Uiso 1 1 calc R . .
O1 O 0.85294(18) 0.96340(11) 0.58164(7) 0.0320(3) Uani 1 1 d . . .
C24 C 0.8465(3) 0.94539(16) 0.65933(9) 0.0294(4) Uani 1 1 d . . .
H24A H 0.7397 0.9745 0.6803 0.035 Uiso 1 1 calc R . .
H24B H 0.9572 0.9866 0.6937 0.035 Uiso 1 1 calc R . .
C25 C 0.8336(2) 0.81462(16) 0.65446(9) 0.0282(4) Uani 1 1 d . . .
H25A H 0.7072 0.7793 0.6552 0.034 Uiso 1 1 calc R . .
H25B H 0.9120 0.7969 0.6982 0.034 Uiso 1 1 calc R . .
C26 C 0.8996(3) 0.77034(16) 0.57627(10) 0.0315(4) Uani 1 1 d . . .
H26A H 1.0006 0.7251 0.5832 0.038 Uiso 1 1 calc R . .
H26B H 0.8000 0.7211 0.5388 0.038 Uiso 1 1 calc R . .
C27 C 0.9617(3) 0.88001(15) 0.54929(11) 0.0314(4) Uani 1 1 d . . .
H27A H 1.0917 0.9073 0.5681 0.038 Uiso 1 1 calc R . .
H27B H 0.9439 0.8670 0.4917 0.038 Uiso 1 1 calc R . .
B1 B 0.3667(2) 0.81385(17) 0.76416(11) 0.0227(4) Uani 1 1 d . . .
F1 F 0.22339(13) 0.87744(9) 0.77259(6) 0.0336(2) Uani 1 1 d . . .
F2 F 0.36435(17) 0.73958(10) 0.81651(7) 0.0437(3) Uani 1 1 d . . .
F3 F 0.52726(15) 0.88920(10) 0.77995(9) 0.0581(4) Uani 1 1 d . . .
F4 F 0.35165(19) 0.74573(13) 0.69058(7) 0.0607(4) Uani 1 1 d . . .


_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 N2 2.0155(12) . ?
Ru1 C20 2.0928(14) . ?
Ru1 C17 2.0932(15) . ?
Ru1 N1 2.1262(12) . ?
Ru1 C21 2.1684(15) . ?
Ru1 C19 2.1720(14) . ?
Ru1 C18 2.1850(14) . ?
N1 C3 1.3266(18) . ?
N1 C1 1.4765(18) . ?
N2 C10 1.3530(18) . ?
N2 C2 1.4804(18) . ?
N3 C3 1.3620(18) . ?
N3 C4 1.4025(19) . ?
N3 C6 1.458(2) . ?
N4 C3 1.3554(18) . ?
N4 C5 1.3988(18) . ?
N4 C9 1.4534(18) . ?
N5 C10 1.3472(18) . ?
N5 C11 1.3981(17) . ?
N5 C13 1.4588(17) . ?
N6 C10 1.3528(18) . ?
N6 C12 1.4020(18) . ?
N6 C16 1.4564(18) . ?
C1 C2 1.511(2) . ?
C4 C5 1.343(2) . ?
C4 C7 1.490(2) . ?
C5 C8 1.493(2) . ?
C11 C12 1.354(2) . ?
C11 C14 1.487(2) . ?
C12 C15 1.4911(19) . ?
C17 C18 1.436(2) . ?
C18 C19 1.418(2) . ?
C18 C22 1.514(2) . ?
C19 C20 1.442(2) . ?
C20 C21 1.413(2) . ?
C20 C23 1.512(2) . ?
O1 C24 1.4289(19) . ?
O1 C27 1.432(2) . ?
C24 C25 1.523(3) . ?
C25 C26 1.535(2) . ?
C26 C27 1.500(2) . ?
B1 F3 1.377(2) . ?
B1 F4 1.380(2) . ?
B1 F2 1.386(2) . ?
B1 F1 1.390(2) . ?

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
N2 Ru1 C20 116.01(5) . . ?
N2 Ru1 C17 129.83(6) . . ?
C20 Ru1 C17 91.74(6) . . ?
N2 Ru1 N1 77.79(5) . . ?
C20 Ru1 N1 146.13(5) . . ?
C17 Ru1 N1 102.42(6) . . ?
N2 Ru1 C21 95.67(5) . . ?
C20 Ru1 C21 38.68(6) . . ?
C17 Ru1 C21 80.49(6) . . ?
N1 Ru1 C21 173.28(5) . . ?
N2 Ru1 C19 153.22(5) . . ?
C20 Ru1 C19 39.48(5) . . ?
C17 Ru1 C19 71.39(6) . . ?
N1 Ru1 C19 117.00(5) . . ?
C21 Ru1 C19 69.62(6) . . ?
N2 Ru1 C18 168.12(5) . . ?
C20 Ru1 C18 72.87(5) . . ?
C17 Ru1 C18 39.15(6) . . ?
N1 Ru1 C18 99.14(5) . . ?
C21 Ru1 C18 86.95(6) . . ?
C19 Ru1 C18 37.97(5) . . ?
C3 N1 C1 118.01(12) . . ?
C3 N1 Ru1 129.76(9) . . ?
C1 N1 Ru1 110.71(9) . . ?
C10 N2 C2 117.90(12) . . ?
C10 N2 Ru1 124.29(10) . . ?
C2 N2 Ru1 117.62(9) . . ?
C3 N3 C4 109.89(12) . . ?
C3 N3 C6 124.49(13) . . ?
C4 N3 C6 125.04(13) . . ?
C3 N4 C5 109.95(12) . . ?
C3 N4 C9 124.71(12) . . ?
C5 N4 C9 124.55(12) . . ?
C10 N5 C11 110.16(11) . . ?
C10 N5 C13 123.07(12) . . ?
C11 N5 C13 126.74(12) . . ?
C10 N6 C12 109.72(11) . . ?
C10 N6 C16 124.58(12) . . ?
C12 N6 C16 125.36(12) . . ?
N1 C1 C2 106.08(12) . . ?
N2 C2 C1 105.65(11) . . ?
N1 C3 N4 124.78(13) . . ?
N1 C3 N3 129.35(13) . . ?
N4 C3 N3 105.87(12) . . ?
C5 C4 N3 106.88(13) . . ?
C5 C4 C7 131.51(15) . . ?
N3 C4 C7 121.55(15) . . ?
C4 C5 N4 107.41(13) . . ?
C4 C5 C8 131.58(14) . . ?
N4 C5 C8 121.01(14) . . ?
N5 C10 N6 106.50(12) . . ?
N5 C10 N2 125.67(13) . . ?
N6 C10 N2 127.74(13) . . ?
C12 C11 N5 106.74(12) . . ?
C12 C11 C14 130.76(13) . . ?
N5 C11 C14 122.47(12) . . ?
C11 C12 N6 106.86(12) . . ?
C11 C12 C15 131.48(13) . . ?
N6 C12 C15 121.62(12) . . ?
C18 C17 Ru1 73.88(8) . . ?
C19 C18 C17 121.47(13) . . ?
C19 C18 C22 118.54(14) . . ?
C17 C18 C22 119.31(14) . . ?
C19 C18 Ru1 70.52(8) . . ?
C17 C18 Ru1 66.97(8) . . ?
C22 C18 Ru1 129.45(10) . . ?
C18 C19 C20 125.43(13) . . ?
C18 C19 Ru1 71.51(8) . . ?
C20 C19 Ru1 67.30(8) . . ?
C21 C20 C19 120.40(13) . . ?
C21 C20 C23 121.12(13) . . ?
C19 C20 C23 118.16(13) . . ?
C21 C20 Ru1 73.56(9) . . ?
C19 C20 Ru1 73.23(8) . . ?
C23 C20 Ru1 119.39(10) . . ?
C20 C21 Ru1 67.77(8) . . ?
C24 O1 C27 103.76(13) . . ?
O1 C24 C25 106.14(13) . . ?
C24 C25 C26 103.79(14) . . ?
C27 C26 C25 103.37(15) . . ?
O1 C27 C26 105.78(14) . . ?
F3 B1 F4 110.41(16) . . ?
F3 B1 F2 109.46(15) . . ?
F4 B1 F2 107.19(15) . . ?
F3 B1 F1 109.10(15) . . ?
F4 B1 F1 111.86(15) . . ?
F2 B1 F1 108.77(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ru1 N1 C3 172.56(13) . . . . ?
C20 Ru1 N1 C3 53.69(17) . . . . ?
C17 Ru1 N1 C3 -58.88(13) . . . . ?
C21 Ru1 N1 C3 -174.0(4) . . . . ?
C19 Ru1 N1 C3 16.37(14) . . . . ?
C18 Ru1 N1 C3 -19.13(13) . . . . ?
N2 Ru1 N1 C1 -22.05(9) . . . . ?
C20 Ru1 N1 C1 -140.92(10) . . . . ?
C17 Ru1 N1 C1 106.51(10) . . . . ?
C21 Ru1 N1 C1 -8.6(5) . . . . ?
C19 Ru1 N1 C1 -178.24(9) . . . . ?
C18 Ru1 N1 C1 146.26(9) . . . . ?
C20 Ru1 N2 C10 -34.67(13) . . . . ?
C17 Ru1 N2 C10 82.13(13) . . . . ?
N1 Ru1 N2 C10 178.22(12) . . . . ?
C21 Ru1 N2 C10 -0.21(12) . . . . ?
C19 Ru1 N2 C10 -54.75(18) . . . . ?
C18 Ru1 N2 C10 102.0(3) . . . . ?
C20 Ru1 N2 C2 140.15(10) . . . . ?
C17 Ru1 N2 C2 -103.05(11) . . . . ?
N1 Ru1 N2 C2 -6.96(10) . . . . ?
C21 Ru1 N2 C2 174.61(11) . . . . ?
C19 Ru1 N2 C2 120.07(13) . . . . ?
C18 Ru1 N2 C2 -83.2(3) . . . . ?
C3 N1 C1 C2 -147.21(12) . . . . ?
Ru1 N1 C1 C2 45.48(13) . . . . ?
C10 N2 C2 C1 -151.71(13) . . . . ?
Ru1 N2 C2 C1 33.13(14) . . . . ?
N1 C1 C2 N2 -48.98(15) . . . . ?
C1 N1 C3 N4 140.09(14) . . . . ?
Ru1 N1 C3 N4 -55.41(19) . . . . ?
C1 N1 C3 N3 -41.0(2) . . . . ?
Ru1 N1 C3 N3 123.51(14) . . . . ?
C5 N4 C3 N1 178.66(13) . . . . ?
C9 N4 C3 N1 -11.1(2) . . . . ?
C5 N4 C3 N3 -0.48(15) . . . . ?
C9 N4 C3 N3 169.73(12) . . . . ?
C4 N3 C3 N1 -179.15(14) . . . . ?
C6 N3 C3 N1 -7.5(2) . . . . ?
C4 N3 C3 N4 -0.06(15) . . . . ?
C6 N3 C3 N4 171.56(14) . . . . ?
C3 N3 C4 C5 0.60(16) . . . . ?
C6 N3 C4 C5 -170.97(14) . . . . ?
C3 N3 C4 C7 -176.87(13) . . . . ?
C6 N3 C4 C7 11.6(2) . . . . ?
N3 C4 C5 N4 -0.86(16) . . . . ?
C7 C4 C5 N4 176.26(15) . . . . ?
N3 C4 C5 C8 -179.76(15) . . . . ?
C7 C4 C5 C8 -2.6(3) . . . . ?
C3 N4 C5 C4 0.86(16) . . . . ?
C9 N4 C5 C4 -169.36(13) . . . . ?
C3 N4 C5 C8 179.90(13) . . . . ?
C9 N4 C5 C8 9.7(2) . . . . ?
C11 N5 C10 N6 -1.10(16) . . . . ?
C13 N5 C10 N6 176.73(12) . . . . ?
C11 N5 C10 N2 175.77(13) . . . . ?
C13 N5 C10 N2 -6.4(2) . . . . ?
C12 N6 C10 N5 0.35(16) . . . . ?
C16 N6 C10 N5 173.98(13) . . . . ?
C12 N6 C10 N2 -176.43(14) . . . . ?
C16 N6 C10 N2 -2.8(2) . . . . ?
C2 N2 C10 N5 117.85(16) . . . . ?
Ru1 N2 C10 N5 -67.35(18) . . . . ?
C2 N2 C10 N6 -65.9(2) . . . . ?
Ru1 N2 C10 N6 108.86(15) . . . . ?
C10 N5 C11 C12 1.44(16) . . . . ?
C13 N5 C11 C12 -176.29(13) . . . . ?
C10 N5 C11 C14 -177.02(13) . . . . ?
C13 N5 C11 C14 5.2(2) . . . . ?
N5 C11 C12 N6 -1.17(15) . . . . ?
C14 C11 C12 N6 177.12(14) . . . . ?
N5 C11 C12 C15 -178.83(15) . . . . ?
C14 C11 C12 C15 -0.5(3) . . . . ?
C10 N6 C12 C11 0.53(16) . . . . ?
C16 N6 C12 C11 -173.03(13) . . . . ?
C10 N6 C12 C15 178.48(13) . . . . ?
C16 N6 C12 C15 4.9(2) . . . . ?
N2 Ru1 C17 C18 173.63(8) . . . . ?
C20 Ru1 C17 C18 -59.74(9) . . . . ?
N1 Ru1 C17 C18 89.26(9) . . . . ?
C21 Ru1 C17 C18 -96.90(9) . . . . ?
C19 Ru1 C17 C18 -25.34(8) . . . . ?
Ru1 C17 C18 C19 46.77(13) . . . . ?
Ru1 C17 C18 C22 -123.59(13) . . . . ?
N2 Ru1 C18 C19 -163.2(2) . . . . ?
C20 Ru1 C18 C19 -23.38(9) . . . . ?
C17 Ru1 C18 C19 -138.76(13) . . . . ?
N1 Ru1 C18 C19 122.76(9) . . . . ?
C21 Ru1 C18 C19 -60.10(9) . . . . ?
N2 Ru1 C18 C17 -24.4(3) . . . . ?
C20 Ru1 C18 C17 115.38(10) . . . . ?
N1 Ru1 C18 C17 -98.48(9) . . . . ?
C21 Ru1 C18 C17 78.67(10) . . . . ?
C19 Ru1 C18 C17 138.76(13) . . . . ?
N2 Ru1 C18 C22 85.4(3) . . . . ?
C20 Ru1 C18 C22 -134.80(15) . . . . ?
C17 Ru1 C18 C22 109.82(17) . . . . ?
N1 Ru1 C18 C22 11.34(15) . . . . ?
C21 Ru1 C18 C22 -171.51(15) . . . . ?
C19 Ru1 C18 C22 -111.41(17) . . . . ?
C17 C18 C19 C20 -2.9(2) . . . . ?
C22 C18 C19 C20 167.58(13) . . . . ?
Ru1 C18 C19 C20 42.48(13) . . . . ?
C17 C18 C19 Ru1 -45.33(13) . . . . ?
C22 C18 C19 Ru1 125.09(13) . . . . ?
N2 Ru1 C19 C18 172.42(10) . . . . ?
C20 Ru1 C19 C18 143.38(13) . . . . ?
C17 Ru1 C19 C18 26.05(9) . . . . ?
N1 Ru1 C19 C18 -68.72(9) . . . . ?
C21 Ru1 C19 C18 112.56(10) . . . . ?
N2 Ru1 C19 C20 29.03(15) . . . . ?
C17 Ru1 C19 C20 -117.33(10) . . . . ?
N1 Ru1 C19 C20 147.90(8) . . . . ?
C21 Ru1 C19 C20 -30.82(8) . . . . ?
C18 Ru1 C19 C20 -143.38(13) . . . . ?
C18 C19 C20 C21 14.7(2) . . . . ?
Ru1 C19 C20 C21 58.70(12) . . . . ?
C18 C19 C20 C23 -158.81(14) . . . . ?
Ru1 C19 C20 C23 -114.84(13) . . . . ?
C18 C19 C20 Ru1 -43.97(13) . . . . ?
N2 Ru1 C20 C21 64.30(10) . . . . ?
C17 Ru1 C20 C21 -72.41(10) . . . . ?
N1 Ru1 C20 C21 172.05(9) . . . . ?
C19 Ru1 C20 C21 -129.79(13) . . . . ?
C18 Ru1 C20 C21 -107.20(10) . . . . ?
N2 Ru1 C20 C19 -165.92(8) . . . . ?
C17 Ru1 C20 C19 57.38(9) . . . . ?
N1 Ru1 C20 C19 -58.17(12) . . . . ?
C21 Ru1 C20 C19 129.79(13) . . . . ?
C18 Ru1 C20 C19 22.58(8) . . . . ?
N2 Ru1 C20 C23 -52.59(13) . . . . ?
C17 Ru1 C20 C23 170.71(12) . . . . ?
N1 Ru1 C20 C23 55.16(16) . . . . ?
C21 Ru1 C20 C23 -116.88(15) . . . . ?
C19 Ru1 C20 C23 113.33(15) . . . . ?
C18 Ru1 C20 C23 135.91(13) . . . . ?
C19 C20 C21 Ru1 -58.53(12) . . . . ?
C23 C20 C21 Ru1 114.81(13) . . . . ?
N2 Ru1 C21 C20 -125.54(9) . . . . ?
C17 Ru1 C21 C20 104.97(9) . . . . ?
N1 Ru1 C21 C20 -138.7(5) . . . . ?
C19 Ru1 C21 C20 31.41(8) . . . . ?
C18 Ru1 C21 C20 66.09(9) . . . . ?
C27 O1 C24 C25 -37.88(17) . . . . ?
O1 C24 C25 C26 19.10(18) . . . . ?
C24 C25 C26 C27 5.95(19) . . . . ?
C24 O1 C27 C26 42.23(18) . . . . ?
C25 C26 C27 O1 -29.18(19) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C6 H6B O1 0.98 2.51 3.388(2) 149.3 .
C1 H1A F1 0.99 2.58 3.3497(18) 134.5 2_676
C14 H14A F1 0.98 2.57 3.5486(19) 177.6 1_654
C15 H15A F1 0.98 2.41 3.3909(18) 175.4 1_654
C25 H25B F1 0.99 2.54 3.326(2) 136.6 1_655
C16 H16C F2 0.98 2.42 3.2890(19) 147.2 1_554
C23 H23B F2 0.98 2.66 3.543(2) 150.5 2_666
C13 H13B F3 0.98 2.50 3.2013(18) 128.2 2_776
C15 H15B F3 0.98 2.54 3.504(2) 168.8 1_554

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        31.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.067

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tomy31
_database_code_depnum_ccdc_archive 'CCDC 1054783'
_audit_update_record             
;
2015-03-18 deposited with the CCDC.
2015-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H55 B F4 N6 Ru'
_chemical_formula_weight         699.69

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'
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.7948(2)
_cell_length_b                   14.0426(4)
_cell_length_c                   31.4970(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.176(2)
_cell_angle_gamma                90.00
_cell_volume                     6896.6(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    54516
_cell_measurement_theta_min      2.1173
_cell_measurement_theta_max      30.7239

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2944
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93220
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.36 (release 29-09-2008 CrysAlis171 .NET)
(compiled Sep 29 2008,12:11:20)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            128239
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         28.28
_reflns_number_total             17068
_reflns_number_gt                13535
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.36 (release 29-09-2008 CrysAlis171 .NET)
(compiled Sep 29 2008,12:11:20)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.36 (release 29-09-2008 CrysAlis171 .NET)
(compiled Sep 29 2008,12:11:20)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.36 (release 29-09-2008 CrysAlis171 .NET)
(compiled Sep 29 2008,12:11:20)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97

_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.

 The methylene bridge C41-C42 is disordered over two positions.
;

_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)+(0.0291P)²+12.3954P] 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         17068
_refine_ls_number_parameters     822
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.0971
_refine_ls_wR_factor_gt          0.0944
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.004
_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
Ru1 Ru 0.030474(13) 0.301651(16) 0.119125(7) 0.01533(5) Uani 1 1 d . . .
N1 N 0.11766(13) 0.35383(16) 0.07983(7) 0.0145(4) Uani 1 1 d . . .
N2 N -0.04964(13) 0.36942(16) 0.07295(7) 0.0149(4) Uani 1 1 d . . .
N3 N 0.20798(14) 0.24220(17) 0.05061(7) 0.0170(5) Uani 1 1 d . . .
N4 N 0.26443(14) 0.38060(17) 0.07004(7) 0.0175(5) Uani 1 1 d . . .
N5 N -0.17579(14) 0.27777(16) 0.04440(7) 0.0173(5) Uani 1 1 d . . .
N6 N -0.19742(14) 0.42184(17) 0.06551(7) 0.0186(5) Uani 1 1 d . . .
C1 C 0.08171(16) 0.44565(19) 0.06317(9) 0.0167(5) Uani 1 1 d . . .
H1A H 0.1153 0.4716 0.0418 0.020 Uiso 1 1 calc R . .
H1B H 0.0832 0.4922 0.0869 0.020 Uiso 1 1 calc R . .
C2 C -0.00976(16) 0.42706(19) 0.04237(8) 0.0165(5) Uani 1 1 d . . .
H2A H -0.0410 0.4879 0.0363 0.020 Uiso 1 1 calc R . .
H2B H -0.0110 0.3922 0.0150 0.020 Uiso 1 1 calc R . .
C3 C 0.19193(16) 0.32749(19) 0.06821(8) 0.0154(5) Uani 1 1 d . . .
C4 C 0.29085(17) 0.2436(2) 0.03955(9) 0.0211(6) Uani 1 1 d . . .
C5 C 0.32564(17) 0.3284(2) 0.05140(9) 0.0214(6) Uani 1 1 d . . .
C6 C 0.3296(2) 0.1640(2) 0.01756(10) 0.0295(7) Uani 1 1 d . . .
H6A H 0.3846 0.1847 0.0101 0.044 Uiso 1 1 calc R . .
H6B H 0.2907 0.1462 -0.0087 0.044 Uiso 1 1 calc R . .
H6C H 0.3388 0.1090 0.0369 0.044 Uiso 1 1 calc R . .
C7 C 0.41346(19) 0.3652(3) 0.04672(11) 0.0341(8) Uani 1 1 d . . .
H7A H 0.4542 0.3494 0.0726 0.051 Uiso 1 1 calc R . .
H7B H 0.4110 0.4345 0.0429 0.051 Uiso 1 1 calc R . .
H7C H 0.4321 0.3356 0.0216 0.051 Uiso 1 1 calc R . .
C8 C 0.13977(18) 0.1719(2) 0.03696(9) 0.0199(6) Uani 1 1 d . . .
H8 H 0.0916 0.1872 0.0529 0.024 Uiso 1 1 calc R . .
C9 C 0.1044(2) 0.1816(2) -0.01080(9) 0.0279(7) Uani 1 1 d . . .
H9A H 0.0820 0.2462 -0.0167 0.042 Uiso 1 1 calc R . .
H9B H 0.0581 0.1354 -0.0187 0.042 Uiso 1 1 calc R . .
H9C H 0.1503 0.1696 -0.0277 0.042 Uiso 1 1 calc R . .
C10 C 0.1680(2) 0.0701(2) 0.04924(11) 0.0308(7) Uani 1 1 d . . .
H10A H 0.2006 0.0445 0.0278 0.046 Uiso 1 1 calc R . .
H10B H 0.1174 0.0304 0.0502 0.046 Uiso 1 1 calc R . .
H10C H 0.2043 0.0703 0.0776 0.046 Uiso 1 1 calc R . .
C11 C 0.27745(18) 0.4727(2) 0.09322(9) 0.0219(6) Uani 1 1 d . . .
H11 H 0.2259 0.4830 0.1074 0.026 Uiso 1 1 calc R . .
C12 C 0.35497(19) 0.4688(3) 0.12917(10) 0.0303(7) Uani 1 1 d . . .
H12A H 0.3516 0.4113 0.1465 0.045 Uiso 1 1 calc R . .
H12B H 0.3551 0.5251 0.1475 0.045 Uiso 1 1 calc R . .
H12C H 0.4078 0.4673 0.1166 0.045 Uiso 1 1 calc R . .
C13 C 0.2823(2) 0.5574(2) 0.06346(10) 0.0290(7) Uani 1 1 d . . .
H13A H 0.3388 0.5587 0.0543 0.043 Uiso 1 1 calc R . .
H13B H 0.2737 0.6165 0.0788 0.043 Uiso 1 1 calc R . .
H13C H 0.2376 0.5515 0.0382 0.043 Uiso 1 1 calc R . .
C14 C -0.13578(16) 0.35674(18) 0.06175(8) 0.0135(5) Uani 1 1 d . . .
C15 C -0.26450(17) 0.2931(2) 0.03731(9) 0.0242(6) Uani 1 1 d . . .
C16 C -0.27768(17) 0.3822(2) 0.05024(9) 0.0236(6) Uani 1 1 d . . .
C17 C -0.3297(2) 0.2212(3) 0.01911(11) 0.0364(8) Uani 1 1 d . . .
H17A H -0.3393 0.1764 0.0417 0.055 Uiso 1 1 calc R . .
H17B H -0.3091 0.1865 -0.0042 0.055 Uiso 1 1 calc R . .
H17C H -0.3836 0.2535 0.0079 0.055 Uiso 1 1 calc R . .
C18 C -0.3618(2) 0.4326(3) 0.04969(13) 0.0425(9) Uani 1 1 d . . .
H18A H -0.4061 0.4013 0.0290 0.064 Uiso 1 1 calc R . .
H18B H -0.3561 0.4991 0.0412 0.064 Uiso 1 1 calc R . .
H18C H -0.3780 0.4301 0.0784 0.064 Uiso 1 1 calc R . .
C19 C -0.1277(2) 0.1956(2) 0.03087(9) 0.0253(6) Uani 1 1 d . . .
H19 H -0.0656 0.2089 0.0411 0.030 Uiso 1 1 calc R . .
C20 C -0.1388(2) 0.1911(3) -0.01789(10) 0.0353(8) Uani 1 1 d . . .
H20A H -0.1980 0.1735 -0.0294 0.053 Uiso 1 1 calc R . .
H20B H -0.0996 0.1433 -0.0265 0.053 Uiso 1 1 calc R . .
H20C H -0.1258 0.2535 -0.0292 0.053 Uiso 1 1 calc R . .
C21 C -0.1480(3) 0.1034(2) 0.05206(11) 0.0426(9) Uani 1 1 d . . .
H21A H -0.1454 0.1138 0.0830 0.064 Uiso 1 1 calc R . .
H21B H -0.1060 0.0548 0.0473 0.064 Uiso 1 1 calc R . .
H21C H -0.2057 0.0821 0.0396 0.064 Uiso 1 1 calc R . .
C22 C -0.1779(2) 0.5169(2) 0.08405(10) 0.0262(6) Uani 1 1 d . . .
H22 H -0.1156 0.5176 0.0967 0.031 Uiso 1 1 calc R . .
C23 C -0.2286(2) 0.5363(3) 0.12079(11) 0.0424(9) Uani 1 1 d . . .
H23A H -0.2856 0.5607 0.1089 0.064 Uiso 1 1 calc R . .
H23B H -0.1981 0.5835 0.1404 0.064 Uiso 1 1 calc R . .
H23C H -0.2345 0.4770 0.1365 0.064 Uiso 1 1 calc R . .
C24 C -0.1918(2) 0.5941(2) 0.04968(11) 0.0338(7) Uani 1 1 d . . .
H24A H -0.1603 0.5777 0.0263 0.051 Uiso 1 1 calc R . .
H24B H -0.1710 0.6552 0.0623 0.051 Uiso 1 1 calc R . .
H24C H -0.2532 0.5992 0.0383 0.051 Uiso 1 1 calc R . .
C25 C 0.0868(3) 0.1683(2) 0.13925(10) 0.0420(9) Uani 1 1 d . . .
H25A H 0.0486 0.1207 0.1497 0.050 Uiso 1 1 calc R . .
H25B H 0.1261 0.1405 0.1210 0.050 Uiso 1 1 calc R . .
C26 C 0.1220(2) 0.2387(2) 0.16923(9) 0.0283(7) Uani 1 1 d . . .
C27 C 0.06850(19) 0.3014(2) 0.18746(8) 0.0242(6) Uani 1 1 d . . .
H27 H 0.0953 0.3435 0.2092 0.029 Uiso 1 1 calc R . .
C28 C -0.0226(2) 0.3076(3) 0.17621(9) 0.0318(7) Uani 1 1 d . . .
C29 C -0.0711(2) 0.2417(3) 0.14869(10) 0.0410(9) Uani 1 1 d . . .
H29A H -0.1303 0.2607 0.1365 0.049 Uiso 1 1 calc R . .
H29B H -0.0654 0.1738 0.1571 0.049 Uiso 1 1 calc R . .
C30 C 0.2166(2) 0.2615(4) 0.17505(12) 0.0568(13) Uani 1 1 d . . .
H30A H 0.2253 0.3291 0.1821 0.085 Uiso 1 1 calc R . .
H30B H 0.2387 0.2475 0.1484 0.085 Uiso 1 1 calc R . .
H30C H 0.2472 0.2227 0.1984 0.085 Uiso 1 1 calc R . .
C31 C -0.0627(3) 0.3980(4) 0.18993(12) 0.0646(15) Uani 1 1 d . . .
H31A H -0.1174 0.4093 0.1712 0.097 Uiso 1 1 calc R . .
H31B H -0.0240 0.4517 0.1878 0.097 Uiso 1 1 calc R . .
H31C H -0.0725 0.3915 0.2197 0.097 Uiso 1 1 calc R . .
Ru2 Ru 0.589122(14) 0.048327(18) 0.169920(7) 0.01963(6) Uani 1 1 d . A .
N9 N 0.80969(14) 0.05340(17) 0.23117(7) 0.0189(5) Uani 1 1 d . . .
N10 N 0.82051(14) -0.06854(16) 0.18985(7) 0.0170(5) Uani 1 1 d . . .
N11 N 0.38328(14) 0.00094(17) 0.23668(7) 0.0190(5) Uani 1 1 d . . .
N12 N 0.37314(14) -0.07172(17) 0.17501(7) 0.0189(5) Uani 1 1 d . . .
N7 N 0.67910(14) -0.03164(18) 0.20477(7) 0.0195(5) Uani 1 1 d DU . .
N8 N 0.51591(13) -0.02827(17) 0.21002(7) 0.0174(5) Uani 1 1 d DU . .
C41 C 0.6524(5) -0.0952(5) 0.2384(2) 0.0178(15) Uani 0.561(9) 1 d PDU A 1
H41A H 0.6610 -0.0623 0.2666 0.021 Uiso 0.561(9) 1 calc PR A 1
H41B H 0.6875 -0.1539 0.2412 0.021 Uiso 0.561(9) 1 calc PR A 1
C42 C 0.5584(3) -0.1202(4) 0.22523(19) 0.0220(13) Uani 0.561(9) 1 d PDU A 1
H42A H 0.5511 -0.1681 0.2019 0.026 Uiso 0.561(9) 1 calc PR A 1
H42B H 0.5341 -0.1459 0.2500 0.026 Uiso 0.561(9) 1 calc PR A 1
C41' C 0.6481(7) -0.1109(7) 0.2271(3) 0.024(2) Uani 0.439(9) 1 d PDU A 2
H41C H 0.6928 -0.1330 0.2507 0.028 Uiso 0.439(9) 1 calc PR A 2
H41D H 0.6317 -0.1646 0.2071 0.028 Uiso 0.439(9) 1 calc PR A 2
C42' C 0.5711(4) -0.0736(6) 0.2446(2) 0.0220(16) Uani 0.439(9) 1 d PDU A 2
H42C H 0.5405 -0.1266 0.2563 0.026 Uiso 0.439(9) 1 calc PR A 2
H42D H 0.5893 -0.0273 0.2680 0.026 Uiso 0.439(9) 1 calc PR A 2
C43 C 0.76497(17) -0.0168(2) 0.20869(8) 0.0168(5) Uani 1 1 d . A .
C44 C 0.89661(16) 0.0450(2) 0.22720(8) 0.0186(5) Uani 1 1 d . . .
C45 C 0.90305(17) -0.0311(2) 0.20127(9) 0.0197(6) Uani 1 1 d . . .
C46 C 0.96555(18) 0.1094(2) 0.24855(10) 0.0253(6) Uani 1 1 d . . .
H46A H 1.0216 0.0842 0.2445 0.038 Uiso 1 1 calc R . .
H46B H 0.9627 0.1131 0.2794 0.038 Uiso 1 1 calc R . .
H46C H 0.9577 0.1730 0.2358 0.038 Uiso 1 1 calc R . .
C47 C 0.98054(19) -0.0688(3) 0.18565(11) 0.0325(8) Uani 1 1 d . . .
H47A H 1.0310 -0.0325 0.1987 0.049 Uiso 1 1 calc R . .
H47B H 0.9734 -0.0627 0.1543 0.049 Uiso 1 1 calc R . .
H47C H 0.9883 -0.1360 0.1937 0.049 Uiso 1 1 calc R . .
C48 C 0.7694(2) 0.1196(2) 0.25836(10) 0.0303(7) Uani 1 1 d . . .
H48 H 0.7060 0.1122 0.2497 0.036 Uiso 1 1 calc R . .
C49 C 0.7895(3) 0.2228(3) 0.25035(14) 0.0480(10) Uani 1 1 d . . .
H49A H 0.8478 0.2375 0.2646 0.072 Uiso 1 1 calc R . .
H49B H 0.7485 0.2639 0.2620 0.072 Uiso 1 1 calc R . .
H49C H 0.7851 0.2337 0.2193 0.072 Uiso 1 1 calc R . .
C50 C 0.7899(2) 0.0888(3) 0.30512(10) 0.0404(9) Uani 1 1 d . . .
H50A H 0.7709 0.0229 0.3079 0.061 Uiso 1 1 calc R . .
H50B H 0.7600 0.1306 0.3228 0.061 Uiso 1 1 calc R . .
H50C H 0.8519 0.0930 0.3148 0.061 Uiso 1 1 calc R . .
C51 C 0.79363(19) -0.1555(2) 0.16508(10) 0.0276(7) Uani 1 1 d . . .
H51 H 0.7296 -0.1576 0.1611 0.033 Uiso 1 1 calc R . .
C52 C 0.8262(3) -0.2432(3) 0.19113(14) 0.0463(10) Uani 1 1 d . . .
H52A H 0.8884 -0.2484 0.1925 0.069 Uiso 1 1 calc R . .
H52B H 0.7985 -0.3002 0.1773 0.069 Uiso 1 1 calc R . .
H52C H 0.8125 -0.2376 0.2203 0.069 Uiso 1 1 calc R . .
C53 C 0.8187(2) -0.1545(3) 0.12016(10) 0.0355(8) Uani 1 1 d . . .
H53A H 0.8054 -0.0920 0.1069 0.053 Uiso 1 1 calc R . .
H53B H 0.7864 -0.2038 0.1024 0.053 Uiso 1 1 calc R . .
H53C H 0.8803 -0.1671 0.1224 0.053 Uiso 1 1 calc R . .
C54 C 0.42970(16) -0.03231(19) 0.20753(8) 0.0164(5) Uani 1 1 d . A .
C55 C 0.29633(17) -0.0174(2) 0.22225(9) 0.0213(6) Uani 1 1 d . . .
C56 C 0.28987(16) -0.0621(2) 0.18430(9) 0.0188(5) Uani 1 1 d . . .
C57 C 0.22496(19) 0.0113(3) 0.24581(11) 0.0406(9) Uani 1 1 d . . .
H57A H 0.2116 0.0788 0.2405 0.061 Uiso 1 1 calc R . .
H57B H 0.2427 0.0008 0.2767 0.061 Uiso 1 1 calc R . .
H57C H 0.1739 -0.0271 0.2356 0.061 Uiso 1 1 calc R . .
C58 C 0.21059(17) -0.0954(2) 0.15570(10) 0.0255(6) Uani 1 1 d . . .
H58A H 0.1616 -0.0916 0.1712 0.038 Uiso 1 1 calc R . .
H58B H 0.2183 -0.1615 0.1471 0.038 Uiso 1 1 calc R . .
H58C H 0.1999 -0.0550 0.1300 0.038 Uiso 1 1 calc R . .
C59 C 0.42351(18) 0.0436(2) 0.27800(9) 0.0221(6) Uani 1 1 d . . .
H59 H 0.4856 0.0526 0.2762 0.027 Uiso 1 1 calc R . .
C60 C 0.3876(3) 0.1409(3) 0.28524(12) 0.0455(10) Uani 1 1 d . . .
H60A H 0.3891 0.1807 0.2598 0.068 Uiso 1 1 calc R . .
H60B H 0.4222 0.1707 0.3103 0.068 Uiso 1 1 calc R . .
H60C H 0.3282 0.1346 0.2903 0.068 Uiso 1 1 calc R . .
C61 C 0.4192(2) -0.0239(3) 0.31510(10) 0.0339(8) Uani 1 1 d . . .
H61A H 0.3591 -0.0375 0.3170 0.051 Uiso 1 1 calc R . .
H61B H 0.4470 0.0055 0.3420 0.051 Uiso 1 1 calc R . .
H61C H 0.4487 -0.0834 0.3103 0.051 Uiso 1 1 calc R . .
C62 C 0.40156(18) -0.1306(2) 0.14092(9) 0.0245(6) Uani 1 1 d . . .
H62 H 0.4645 -0.1193 0.1426 0.029 Uiso 1 1 calc R . .
C63 C 0.3597(2) -0.1015(3) 0.09592(10) 0.0383(9) Uani 1 1 d . . .
H63A H 0.2998 -0.1228 0.0909 0.057 Uiso 1 1 calc R . .
H63B H 0.3906 -0.1309 0.0747 0.057 Uiso 1 1 calc R . .
H63C H 0.3617 -0.0320 0.0932 0.057 Uiso 1 1 calc R . .
C64 C 0.3904(2) -0.2360(3) 0.14996(12) 0.0374(8) Uani 1 1 d . . .
H64A H 0.4147 -0.2498 0.1799 0.056 Uiso 1 1 calc R . .
H64B H 0.4200 -0.2740 0.1308 0.056 Uiso 1 1 calc R . .
H64C H 0.3292 -0.2519 0.1450 0.056 Uiso 1 1 calc R . .
C65 C 0.6777(2) 0.1139(3) 0.13298(10) 0.0321(7) Uani 1 1 d . . .
H65A H 0.6830 0.1841 0.1347 0.039 Uiso 1 1 calc R A .
H65B H 0.7327 0.0805 0.1324 0.039 Uiso 1 1 calc R . .
C66 C 0.6043(2) 0.0769(3) 0.10629(10) 0.0316(7) Uani 1 1 d . A .
C67 C 0.5202(2) 0.1090(3) 0.11151(10) 0.0341(8) Uani 1 1 d . . .
H67 H 0.4745 0.0946 0.0890 0.041 Uiso 1 1 calc R A .
C68 C 0.4992(2) 0.1600(3) 0.14702(11) 0.0339(8) Uani 1 1 d . A .
C69 C 0.5639(2) 0.1901(3) 0.18131(12) 0.0364(8) Uani 1 1 d . . .
H69A H 0.5445 0.2043 0.2090 0.044 Uiso 1 1 calc R A .
H69B H 0.6060 0.2369 0.1737 0.044 Uiso 1 1 calc R . .
C70 C 0.6090(3) -0.0032(3) 0.07474(11) 0.0428(9) Uani 1 1 d . . .
H70A H 0.6034 0.0228 0.0456 0.064 Uiso 1 1 calc R A .
H70B H 0.5624 -0.0485 0.0763 0.064 Uiso 1 1 calc R . .
H70C H 0.6643 -0.0358 0.0819 0.064 Uiso 1 1 calc R . .
C71 C 0.4048(2) 0.1674(3) 0.15119(14) 0.0478(10) Uani 1 1 d . . .
H71A H 0.3821 0.2285 0.1395 0.072 Uiso 1 1 calc R A .
H71B H 0.3986 0.1631 0.1816 0.072 Uiso 1 1 calc R . .
H71C H 0.3730 0.1153 0.1352 0.072 Uiso 1 1 calc R . .
B1 B 0.0485(2) 0.7199(3) 0.11167(12) 0.0302(8) Uani 1 1 d . . .
B2 B 0.5618(3) 0.7088(3) 0.08122(13) 0.0368(9) Uani 1 1 d . . .
F1 F 0.13410(11) 0.69836(15) 0.11124(6) 0.0364(4) Uani 1 1 d . . .
F2 F -0.00043(16) 0.66340(17) 0.08145(10) 0.0746(9) Uani 1 1 d . . .
F3 F 0.03013(17) 0.7052(2) 0.15255(8) 0.0820(11) Uani 1 1 d . . .
F4 F 0.03256(12) 0.81464(14) 0.10093(6) 0.0327(4) Uani 1 1 d . . .
F5 F 0.63407(15) 0.6955(2) 0.06275(8) 0.0638(7) Uani 1 1 d . . .
F6 F 0.53013(18) 0.62276(19) 0.09274(9) 0.0686(7) Uani 1 1 d . . .
F7 F 0.50250(16) 0.7571(2) 0.05312(9) 0.0703(8) Uani 1 1 d . . .
F8 F 0.58202(17) 0.7644(2) 0.11790(8) 0.0617(7) Uani 1 1 d . . .


_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 N2 2.009(2) . ?
Ru1 C28 2.104(3) . ?
Ru1 N1 2.123(2) . ?
Ru1 C25 2.126(3) . ?
Ru1 C27 2.140(3) . ?
Ru1 C29 2.151(3) . ?
Ru1 C26 2.153(3) . ?
N1 C3 1.336(3) . ?
N1 C1 1.471(3) . ?
N2 C14 1.362(3) . ?
N2 C2 1.474(3) . ?
N3 C3 1.360(3) . ?
N3 C4 1.407(3) . ?
N3 C8 1.474(4) . ?
N4 C3 1.360(3) . ?
N4 C5 1.414(3) . ?
N4 C11 1.483(4) . ?
N5 C14 1.348(3) . ?
N5 C15 1.400(4) . ?
N5 C19 1.480(4) . ?
N6 C14 1.355(3) . ?
N6 C16 1.398(4) . ?
N6 C22 1.470(4) . ?
C1 C2 1.511(3) . ?
C4 C5 1.339(4) . ?
C4 C6 1.496(4) . ?
C5 C7 1.509(4) . ?
C8 C9 1.525(4) . ?
C8 C10 1.529(4) . ?
C11 C13 1.524(4) . ?
C11 C12 1.531(4) . ?
C15 C16 1.342(4) . ?
C15 C17 1.490(4) . ?
C16 C18 1.503(4) . ?
C19 C21 1.514(5) . ?
C19 C20 1.519(4) . ?
C22 C24 1.523(4) . ?
C22 C23 1.533(4) . ?
C25 C26 1.418(5) . ?
C26 C27 1.406(4) . ?
C26 C30 1.510(5) . ?
C27 C28 1.429(4) . ?
C28 C29 1.407(5) . ?
C28 C31 1.512(5) . ?
Ru2 N7 1.997(2) . ?
Ru2 C69 2.073(3) . ?
Ru2 C66 2.095(3) . ?
Ru2 N8 2.134(2) . ?
Ru2 C67 2.158(3) . ?
Ru2 C68 2.161(3) . ?
Ru2 C65 2.163(3) . ?
N9 C43 1.347(3) . ?
N9 C44 1.403(3) . ?
N9 C48 1.476(4) . ?
N10 C43 1.347(3) . ?
N10 C45 1.398(3) . ?
N10 C51 1.474(4) . ?
N11 C54 1.347(3) . ?
N11 C55 1.400(3) . ?
N11 C59 1.480(3) . ?
N12 C54 1.364(3) . ?
N12 C56 1.399(3) . ?
N12 C62 1.480(3) . ?
N7 C43 1.358(3) . ?
N7 C41' 1.443(10) . ?
N7 C41 1.497(7) . ?
N8 C54 1.353(3) . ?
N8 C42' 1.431(6) . ?
N8 C42 1.498(6) . ?
C41 C42 1.517(8) . ?
C41' C42' 1.509(11) . ?
C44 C45 1.359(4) . ?
C44 C46 1.490(4) . ?
C45 C47 1.487(4) . ?
C48 C49 1.512(5) . ?
C48 C50 1.519(5) . ?
C51 C52 1.524(5) . ?
C51 C53 1.529(4) . ?
C55 C56 1.340(4) . ?
C55 C57 1.500(4) . ?
C56 C58 1.496(4) . ?
C59 C60 1.511(4) . ?
C59 C61 1.514(4) . ?
C62 C63 1.521(4) . ?
C62 C64 1.523(5) . ?
C65 C66 1.418(5) . ?
C66 C67 1.436(5) . ?
C66 C70 1.510(5) . ?
C67 C68 1.411(5) . ?
C68 C69 1.428(5) . ?
C68 C71 1.521(5) . ?
B1 F2 1.378(4) . ?
B1 F3 1.380(4) . ?
B1 F4 1.386(4) . ?
B1 F1 1.388(4) . ?
B2 F7 1.362(4) . ?
B2 F5 1.374(4) . ?
B2 F6 1.379(5) . ?
B2 F8 1.389(5) . ?

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
N2 Ru1 C28 108.01(11) . . ?
N2 Ru1 N1 78.85(8) . . ?
C28 Ru1 N1 150.31(12) . . ?
N2 Ru1 C25 144.93(12) . . ?
C28 Ru1 C25 89.13(13) . . ?
N1 Ru1 C25 101.44(12) . . ?
N2 Ru1 C27 140.55(10) . . ?
C28 Ru1 C27 39.35(11) . . ?
N1 Ru1 C27 118.85(10) . . ?
C25 Ru1 C27 70.24(12) . . ?
N2 Ru1 C29 94.11(11) . . ?
C28 Ru1 C29 38.61(14) . . ?
N1 Ru1 C29 170.16(11) . . ?
C25 Ru1 C29 80.32(16) . . ?
C27 Ru1 C29 70.92(12) . . ?
N2 Ru1 C26 175.68(11) . . ?
C28 Ru1 C26 72.70(12) . . ?
N1 Ru1 C26 98.44(10) . . ?
C25 Ru1 C26 38.69(13) . . ?
C27 Ru1 C26 38.22(12) . . ?
C29 Ru1 C26 88.98(13) . . ?
C3 N1 C1 116.8(2) . . ?
C3 N1 Ru1 138.05(18) . . ?
C1 N1 Ru1 105.13(15) . . ?
C14 N2 C2 114.6(2) . . ?
C14 N2 Ru1 127.85(17) . . ?
C2 N2 Ru1 116.60(16) . . ?
C3 N3 C4 109.3(2) . . ?
C3 N3 C8 122.2(2) . . ?
C4 N3 C8 127.0(2) . . ?
C3 N4 C5 109.0(2) . . ?
C3 N4 C11 123.3(2) . . ?
C5 N4 C11 127.3(2) . . ?
C14 N5 C15 109.3(2) . . ?
C14 N5 C19 121.9(2) . . ?
C15 N5 C19 128.3(2) . . ?
C14 N6 C16 109.0(2) . . ?
C14 N6 C22 122.6(2) . . ?
C16 N6 C22 128.3(2) . . ?
N1 C1 C2 106.9(2) . . ?
N2 C2 C1 106.9(2) . . ?
N1 C3 N4 127.4(2) . . ?
N1 C3 N3 125.8(2) . . ?
N4 C3 N3 106.8(2) . . ?
C5 C4 N3 107.5(2) . . ?
C5 C4 C6 127.8(3) . . ?
N3 C4 C6 124.7(3) . . ?
C4 C5 N4 107.4(2) . . ?
C4 C5 C7 128.3(3) . . ?
N4 C5 C7 124.2(3) . . ?
N3 C8 C9 111.3(2) . . ?
N3 C8 C10 112.5(2) . . ?
C9 C8 C10 112.3(2) . . ?
N4 C11 C13 113.2(2) . . ?
N4 C11 C12 111.4(2) . . ?
C13 C11 C12 111.7(2) . . ?
N5 C14 N6 107.1(2) . . ?
N5 C14 N2 126.7(2) . . ?
N6 C14 N2 126.3(2) . . ?
C16 C15 N5 107.1(2) . . ?
C16 C15 C17 128.1(3) . . ?
N5 C15 C17 124.8(3) . . ?
C15 C16 N6 107.5(2) . . ?
C15 C16 C18 128.0(3) . . ?
N6 C16 C18 124.6(3) . . ?
N5 C19 C21 112.7(3) . . ?
N5 C19 C20 110.0(3) . . ?
C21 C19 C20 114.3(3) . . ?
N6 C22 C24 111.5(3) . . ?
N6 C22 C23 111.0(3) . . ?
C24 C22 C23 112.1(3) . . ?
C26 C25 Ru1 71.68(18) . . ?
C27 C26 C25 120.7(3) . . ?
C27 C26 C30 117.7(3) . . ?
C25 C26 C30 120.3(3) . . ?
C27 C26 Ru1 70.40(16) . . ?
C25 C26 Ru1 69.62(18) . . ?
C30 C26 Ru1 122.5(2) . . ?
C26 C27 C28 125.8(3) . . ?
C26 C27 Ru1 71.38(16) . . ?
C28 C27 Ru1 68.94(15) . . ?
C29 C28 C27 122.7(3) . . ?
C29 C28 C31 121.1(3) . . ?
C27 C28 C31 115.5(3) . . ?
C29 C28 Ru1 72.50(18) . . ?
C27 C28 Ru1 71.72(16) . . ?
C31 C28 Ru1 121.3(2) . . ?
C28 C29 Ru1 68.89(18) . . ?
N7 Ru2 C69 125.76(12) . . ?
N7 Ru2 C66 116.99(11) . . ?
C69 Ru2 C66 92.06(14) . . ?
N7 Ru2 N8 78.26(9) . . ?
C69 Ru2 N8 104.16(12) . . ?
C66 Ru2 N8 144.89(11) . . ?
N7 Ru2 C67 155.31(11) . . ?
C69 Ru2 C67 71.56(14) . . ?
C66 Ru2 C67 39.44(12) . . ?
N8 Ru2 C67 117.15(11) . . ?
N7 Ru2 C68 164.53(12) . . ?
C69 Ru2 C68 39.35(14) . . ?
C66 Ru2 C68 73.19(13) . . ?
N8 Ru2 C68 100.02(11) . . ?
C67 Ru2 C68 38.15(13) . . ?
N7 Ru2 C65 94.05(11) . . ?
C69 Ru2 C65 80.93(14) . . ?
C66 Ru2 C65 38.87(12) . . ?
N8 Ru2 C65 172.27(11) . . ?
C67 Ru2 C65 69.80(12) . . ?
C68 Ru2 C65 87.60(13) . . ?
C43 N9 C44 109.3(2) . . ?
C43 N9 C48 121.9(2) . . ?
C44 N9 C48 128.6(2) . . ?
C43 N10 C45 109.3(2) . . ?
C43 N10 C51 121.8(2) . . ?
C45 N10 C51 128.7(2) . . ?
C54 N11 C55 109.1(2) . . ?
C54 N11 C59 122.4(2) . . ?
C55 N11 C59 128.4(2) . . ?
C54 N12 C56 109.2(2) . . ?
C54 N12 C62 122.2(2) . . ?
C56 N12 C62 127.6(2) . . ?
C43 N7 C41' 119.0(5) . . ?
C43 N7 C41 114.6(3) . . ?
C41' N7 C41 16.1(5) . . ?
C43 N7 Ru2 125.22(19) . . ?
C41' N7 Ru2 115.8(4) . . ?
C41 N7 Ru2 117.9(3) . . ?
C54 N8 C42' 120.7(3) . . ?
C54 N8 C42 112.2(3) . . ?
C42' N8 C42 35.5(3) . . ?
C54 N8 Ru2 128.48(18) . . ?
C42' N8 Ru2 110.7(3) . . ?
C42 N8 Ru2 111.5(2) . . ?
N7 C41 C42 108.5(5) . . ?
N8 C42 C41 104.9(5) . . ?
N7 C41' C42' 105.4(7) . . ?
N8 C42' C41' 107.7(6) . . ?
N9 C43 N10 107.6(2) . . ?
N9 C43 N7 126.3(2) . . ?
N10 C43 N7 126.0(2) . . ?
C45 C44 N9 106.7(2) . . ?
C45 C44 C46 129.0(2) . . ?
N9 C44 C46 124.3(2) . . ?
C44 C45 N10 107.1(2) . . ?
C44 C45 C47 128.5(3) . . ?
N10 C45 C47 124.3(3) . . ?
N9 C48 C49 112.7(3) . . ?
N9 C48 C50 109.8(3) . . ?
C49 C48 C50 114.6(3) . . ?
N10 C51 C52 109.9(3) . . ?
N10 C51 C53 112.8(3) . . ?
C52 C51 C53 113.0(3) . . ?
N11 C54 N8 126.8(2) . . ?
N11 C54 N12 106.9(2) . . ?
N8 C54 N12 126.4(2) . . ?
C56 C55 N11 107.9(2) . . ?
C56 C55 C57 127.7(3) . . ?
N11 C55 C57 124.5(3) . . ?
C55 C56 N12 107.0(2) . . ?
C55 C56 C58 128.4(2) . . ?
N12 C56 C58 124.6(2) . . ?
N11 C59 C60 112.3(2) . . ?
N11 C59 C61 111.1(2) . . ?
C60 C59 C61 112.7(3) . . ?
N12 C62 C63 112.9(3) . . ?
N12 C62 C64 110.4(3) . . ?
C63 C62 C64 112.9(3) . . ?
C66 C65 Ru2 67.97(17) . . ?
C65 C66 C67 120.0(3) . . ?
C65 C66 C70 122.8(3) . . ?
C67 C66 C70 116.9(3) . . ?
C65 C66 Ru2 73.16(18) . . ?
C67 C66 Ru2 72.66(18) . . ?
C70 C66 Ru2 120.8(2) . . ?
C68 C67 C66 126.0(3) . . ?
C68 C67 Ru2 71.04(18) . . ?
C66 C67 Ru2 67.90(18) . . ?
C67 C68 C69 121.3(3) . . ?
C67 C68 C71 117.4(3) . . ?
C69 C68 C71 120.5(3) . . ?
C67 C68 Ru2 70.82(19) . . ?
C69 C68 Ru2 67.00(18) . . ?
C71 C68 Ru2 128.5(2) . . ?
C68 C69 Ru2 73.7(2) . . ?
F2 B1 F3 112.3(3) . . ?
F2 B1 F4 108.9(3) . . ?
F3 B1 F4 108.4(3) . . ?
F2 B1 F1 107.9(3) . . ?
F3 B1 F1 109.1(3) . . ?
F4 B1 F1 110.3(3) . . ?
F7 B2 F5 108.9(3) . . ?
F7 B2 F6 111.5(4) . . ?
F5 B2 F6 110.7(3) . . ?
F7 B2 F8 107.7(3) . . ?
F5 B2 F8 109.4(3) . . ?
F6 B2 F8 108.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ru1 N1 C3 -148.0(3) . . . . ?
C28 Ru1 N1 C3 105.1(3) . . . . ?
C25 Ru1 N1 C3 -3.8(3) . . . . ?
C27 Ru1 N1 C3 69.9(3) . . . . ?
C29 Ru1 N1 C3 -103.1(8) . . . . ?
C26 Ru1 N1 C3 35.4(3) . . . . ?
N2 Ru1 N1 C1 33.96(15) . . . . ?
C28 Ru1 N1 C1 -72.9(3) . . . . ?
C25 Ru1 N1 C1 178.18(17) . . . . ?
C27 Ru1 N1 C1 -108.22(17) . . . . ?
C29 Ru1 N1 C1 78.8(8) . . . . ?
C26 Ru1 N1 C1 -142.63(17) . . . . ?
C28 Ru1 N2 C14 -50.1(3) . . . . ?
N1 Ru1 N2 C14 159.8(2) . . . . ?
C25 Ru1 N2 C14 65.7(3) . . . . ?
C27 Ru1 N2 C14 -77.9(3) . . . . ?
C29 Ru1 N2 C14 -13.3(2) . . . . ?
C26 Ru1 N2 C14 -148.9(13) . . . . ?
C28 Ru1 N2 C2 141.8(2) . . . . ?
N1 Ru1 N2 C2 -8.28(18) . . . . ?
C25 Ru1 N2 C2 -102.4(3) . . . . ?
C27 Ru1 N2 C2 114.0(2) . . . . ?
C29 Ru1 N2 C2 178.7(2) . . . . ?
C26 Ru1 N2 C2 43.1(14) . . . . ?
C3 N1 C1 C2 127.8(2) . . . . ?
Ru1 N1 C1 C2 -53.7(2) . . . . ?
C14 N2 C2 C1 171.7(2) . . . . ?
Ru1 N2 C2 C1 -18.7(3) . . . . ?
N1 C1 C2 N2 47.5(3) . . . . ?
C1 N1 C3 N4 49.1(4) . . . . ?
Ru1 N1 C3 N4 -128.8(3) . . . . ?
C1 N1 C3 N3 -128.3(3) . . . . ?
Ru1 N1 C3 N3 53.8(4) . . . . ?
C5 N4 C3 N1 -175.2(2) . . . . ?
C11 N4 C3 N1 11.8(4) . . . . ?
C5 N4 C3 N3 2.5(3) . . . . ?
C11 N4 C3 N3 -170.4(2) . . . . ?
C4 N3 C3 N1 175.3(2) . . . . ?
C8 N3 C3 N1 8.2(4) . . . . ?
C4 N3 C3 N4 -2.5(3) . . . . ?
C8 N3 C3 N4 -169.7(2) . . . . ?
C3 N3 C4 C5 1.6(3) . . . . ?
C8 N3 C4 C5 167.9(2) . . . . ?
C3 N3 C4 C6 -177.1(3) . . . . ?
C8 N3 C4 C6 -10.7(4) . . . . ?
N3 C4 C5 N4 0.0(3) . . . . ?
C6 C4 C5 N4 178.6(3) . . . . ?
N3 C4 C5 C7 179.9(3) . . . . ?
C6 C4 C5 C7 -1.6(5) . . . . ?
C3 N4 C5 C4 -1.6(3) . . . . ?
C11 N4 C5 C4 171.0(3) . . . . ?
C3 N4 C5 C7 178.6(3) . . . . ?
C11 N4 C5 C7 -8.8(4) . . . . ?
C3 N3 C8 C9 94.8(3) . . . . ?
C4 N3 C8 C9 -69.9(3) . . . . ?
C3 N3 C8 C10 -138.1(3) . . . . ?
C4 N3 C8 C10 57.1(3) . . . . ?
C3 N4 C11 C13 -113.8(3) . . . . ?
C5 N4 C11 C13 74.6(3) . . . . ?
C3 N4 C11 C12 119.2(3) . . . . ?
C5 N4 C11 C12 -52.4(4) . . . . ?
C15 N5 C14 N6 -0.4(3) . . . . ?
C19 N5 C14 N6 172.6(2) . . . . ?
C15 N5 C14 N2 -179.7(2) . . . . ?
C19 N5 C14 N2 -6.7(4) . . . . ?
C16 N6 C14 N5 0.2(3) . . . . ?
C22 N6 C14 N5 178.9(2) . . . . ?
C16 N6 C14 N2 179.5(2) . . . . ?
C22 N6 C14 N2 -1.9(4) . . . . ?
C2 N2 C14 N5 102.7(3) . . . . ?
Ru1 N2 C14 N5 -65.6(3) . . . . ?
C2 N2 C14 N6 -76.5(3) . . . . ?
Ru1 N2 C14 N6 115.3(3) . . . . ?
C14 N5 C15 C16 0.4(3) . . . . ?
C19 N5 C15 C16 -172.0(3) . . . . ?
C14 N5 C15 C17 -179.0(3) . . . . ?
C19 N5 C15 C17 8.6(5) . . . . ?
N5 C15 C16 N6 -0.3(3) . . . . ?
C17 C15 C16 N6 179.1(3) . . . . ?
N5 C15 C16 C18 -179.4(3) . . . . ?
C17 C15 C16 C18 0.0(5) . . . . ?
C14 N6 C16 C15 0.1(3) . . . . ?
C22 N6 C16 C15 -178.5(3) . . . . ?
C14 N6 C16 C18 179.3(3) . . . . ?
C22 N6 C16 C18 0.7(5) . . . . ?
C14 N5 C19 C21 124.1(3) . . . . ?
C15 N5 C19 C21 -64.3(4) . . . . ?
C14 N5 C19 C20 -107.1(3) . . . . ?
C15 N5 C19 C20 64.5(4) . . . . ?
C14 N6 C22 C24 108.2(3) . . . . ?
C16 N6 C22 C24 -73.3(4) . . . . ?
C14 N6 C22 C23 -126.0(3) . . . . ?
C16 N6 C22 C23 52.4(4) . . . . ?
N2 Ru1 C25 C26 176.08(17) . . . . ?
C28 Ru1 C25 C26 -62.8(2) . . . . ?
N1 Ru1 C25 C26 89.2(2) . . . . ?
C27 Ru1 C25 C26 -27.53(19) . . . . ?
C29 Ru1 C25 C26 -100.6(2) . . . . ?
Ru1 C25 C26 C27 50.4(3) . . . . ?
Ru1 C25 C26 C30 -116.6(3) . . . . ?
N2 Ru1 C26 C27 76.1(14) . . . . ?
C28 Ru1 C26 C27 -24.0(2) . . . . ?
N1 Ru1 C26 C27 126.88(18) . . . . ?
C25 Ru1 C26 C27 -135.3(3) . . . . ?
C29 Ru1 C26 C27 -59.6(2) . . . . ?
N2 Ru1 C26 C25 -148.6(13) . . . . ?
C28 Ru1 C26 C25 111.3(2) . . . . ?
N1 Ru1 C26 C25 -97.8(2) . . . . ?
C27 Ru1 C26 C25 135.3(3) . . . . ?
C29 Ru1 C26 C25 75.7(2) . . . . ?
N2 Ru1 C26 C30 -34.9(15) . . . . ?
C28 Ru1 C26 C30 -135.0(3) . . . . ?
N1 Ru1 C26 C30 15.9(3) . . . . ?
C25 Ru1 C26 C30 113.7(4) . . . . ?
C27 Ru1 C26 C30 -111.0(4) . . . . ?
C29 Ru1 C26 C30 -170.6(3) . . . . ?
C25 C26 C27 C28 -5.3(5) . . . . ?
C30 C26 C27 C28 162.0(3) . . . . ?
Ru1 C26 C27 C28 44.8(3) . . . . ?
C25 C26 C27 Ru1 -50.1(3) . . . . ?
C30 C26 C27 Ru1 117.2(3) . . . . ?
N2 Ru1 C27 C26 -173.40(18) . . . . ?
C28 Ru1 C27 C26 142.2(3) . . . . ?
N1 Ru1 C27 C26 -64.6(2) . . . . ?
C25 Ru1 C27 C26 27.8(2) . . . . ?
C29 Ru1 C27 C26 114.1(2) . . . . ?
N2 Ru1 C27 C28 44.4(3) . . . . ?
N1 Ru1 C27 C28 153.17(19) . . . . ?
C25 Ru1 C27 C28 -114.4(2) . . . . ?
C29 Ru1 C27 C28 -28.1(2) . . . . ?
C26 Ru1 C27 C28 -142.2(3) . . . . ?
C26 C27 C28 C29 8.3(5) . . . . ?
Ru1 C27 C28 C29 53.9(3) . . . . ?
C26 C27 C28 C31 -162.3(3) . . . . ?
Ru1 C27 C28 C31 -116.7(3) . . . . ?
C26 C27 C28 Ru1 -45.7(3) . . . . ?
N2 Ru1 C28 C29 73.4(2) . . . . ?
N1 Ru1 C28 C29 172.5(2) . . . . ?
C25 Ru1 C28 C29 -75.5(2) . . . . ?
C27 Ru1 C28 C29 -134.5(3) . . . . ?
C26 Ru1 C28 C29 -111.1(2) . . . . ?
N2 Ru1 C28 C27 -152.14(18) . . . . ?
N1 Ru1 C28 C27 -53.0(3) . . . . ?
C25 Ru1 C28 C27 59.0(2) . . . . ?
C29 Ru1 C28 C27 134.5(3) . . . . ?
C26 Ru1 C28 C27 23.39(19) . . . . ?
N2 Ru1 C28 C31 -42.9(3) . . . . ?
N1 Ru1 C28 C31 56.3(4) . . . . ?
C25 Ru1 C28 C31 168.3(3) . . . . ?
C27 Ru1 C28 C31 109.3(4) . . . . ?
C29 Ru1 C28 C31 -116.2(4) . . . . ?
C26 Ru1 C28 C31 132.6(3) . . . . ?
C27 C28 C29 Ru1 -53.6(3) . . . . ?
C31 C28 C29 Ru1 116.5(3) . . . . ?
N2 Ru1 C29 C28 -114.0(2) . . . . ?
N1 Ru1 C29 C28 -157.9(7) . . . . ?
C25 Ru1 C29 C28 100.9(2) . . . . ?
C27 Ru1 C29 C28 28.6(2) . . . . ?
C26 Ru1 C29 C28 63.0(2) . . . . ?
C69 Ru2 N7 C43 -64.7(3) . . . . ?
C66 Ru2 N7 C43 49.9(3) . . . . ?
N8 Ru2 N7 C43 -163.8(2) . . . . ?
C67 Ru2 N7 C43 64.6(4) . . . . ?
C68 Ru2 N7 C43 -78.6(5) . . . . ?
C65 Ru2 N7 C43 17.0(2) . . . . ?
C69 Ru2 N7 C41' 115.4(5) . . . . ?
C66 Ru2 N7 C41' -130.0(5) . . . . ?
N8 Ru2 N7 C41' 16.3(5) . . . . ?
C67 Ru2 N7 C41' -115.3(5) . . . . ?
C68 Ru2 N7 C41' 101.5(6) . . . . ?
C65 Ru2 N7 C41' -162.9(5) . . . . ?
C69 Ru2 N7 C41 97.5(4) . . . . ?
C66 Ru2 N7 C41 -147.9(4) . . . . ?
N8 Ru2 N7 C41 -1.7(4) . . . . ?
C67 Ru2 N7 C41 -133.2(4) . . . . ?
C68 Ru2 N7 C41 83.5(5) . . . . ?
C65 Ru2 N7 C41 179.2(4) . . . . ?
N7 Ru2 N8 C54 -170.7(2) . . . . ?
C69 Ru2 N8 C54 65.0(3) . . . . ?
C66 Ru2 N8 C54 -50.1(3) . . . . ?
C67 Ru2 N8 C54 -11.3(3) . . . . ?
C68 Ru2 N8 C54 24.9(3) . . . . ?
C65 Ru2 N8 C54 -164.5(8) . . . . ?
N7 Ru2 N8 C42' 13.7(4) . . . . ?
C69 Ru2 N8 C42' -110.6(4) . . . . ?
C66 Ru2 N8 C42' 134.4(4) . . . . ?
C67 Ru2 N8 C42' 173.1(4) . . . . ?
C68 Ru2 N8 C42' -150.7(4) . . . . ?
C65 Ru2 N8 C42' 19.9(10) . . . . ?
N7 Ru2 N8 C42 -24.5(3) . . . . ?
C69 Ru2 N8 C42 -148.8(3) . . . . ?
C66 Ru2 N8 C42 96.2(3) . . . . ?
C67 Ru2 N8 C42 135.0(3) . . . . ?
C68 Ru2 N8 C42 171.2(3) . . . . ?
C65 Ru2 N8 C42 -18.3(9) . . . . ?
C43 N7 C41 C42 -169.3(4) . . . . ?
C41' N7 C41 C42 -60(2) . . . . ?
Ru2 N7 C41 C42 26.7(7) . . . . ?
C54 N8 C42 C41 -164.0(4) . . . . ?
C42' N8 C42 C41 -51.9(6) . . . . ?
Ru2 N8 C42 C41 44.0(5) . . . . ?
N7 C41 C42 N8 -44.0(7) . . . . ?
C43 N7 C41' C42' 139.1(6) . . . . ?
C41 N7 C41' C42' 61(2) . . . . ?
Ru2 N7 C41' C42' -41.0(8) . . . . ?
C54 N8 C42' C41' 145.2(5) . . . . ?
C42 N8 C42' C41' 59.5(7) . . . . ?
Ru2 N8 C42' C41' -38.9(7) . . . . ?
N7 C41' C42' N8 50.6(9) . . . . ?
C44 N9 C43 N10 -1.2(3) . . . . ?
C48 N9 C43 N10 -175.6(3) . . . . ?
C44 N9 C43 N7 -179.7(3) . . . . ?
C48 N9 C43 N7 5.9(4) . . . . ?
C45 N10 C43 N9 1.0(3) . . . . ?
C51 N10 C43 N9 175.7(2) . . . . ?
C45 N10 C43 N7 179.5(3) . . . . ?
C51 N10 C43 N7 -5.8(4) . . . . ?
C41' N7 C43 N9 -107.5(6) . . . . ?
C41 N7 C43 N9 -90.1(5) . . . . ?
Ru2 N7 C43 N9 72.6(3) . . . . ?
C41' N7 C43 N10 74.3(6) . . . . ?
C41 N7 C43 N10 91.7(5) . . . . ?
Ru2 N7 C43 N10 -105.6(3) . . . . ?
C43 N9 C44 C45 0.9(3) . . . . ?
C48 N9 C44 C45 174.8(3) . . . . ?
C43 N9 C44 C46 -178.7(3) . . . . ?
C48 N9 C44 C46 -4.7(5) . . . . ?
N9 C44 C45 N10 -0.2(3) . . . . ?
C46 C44 C45 N10 179.3(3) . . . . ?
N9 C44 C45 C47 177.8(3) . . . . ?
C46 C44 C45 C47 -2.7(5) . . . . ?
C43 N10 C45 C44 -0.5(3) . . . . ?
C51 N10 C45 C44 -174.7(3) . . . . ?
C43 N10 C45 C47 -178.6(3) . . . . ?
C51 N10 C45 C47 7.2(5) . . . . ?
C43 N9 C48 C49 -131.2(3) . . . . ?
C44 N9 C48 C49 55.5(4) . . . . ?
C43 N9 C48 C50 99.7(3) . . . . ?
C44 N9 C48 C50 -73.5(4) . . . . ?
C43 N10 C51 C52 -105.0(3) . . . . ?
C45 N10 C51 C52 68.5(4) . . . . ?
C43 N10 C51 C53 127.9(3) . . . . ?
C45 N10 C51 C53 -58.5(4) . . . . ?
C55 N11 C54 N8 -179.8(3) . . . . ?
C59 N11 C54 N8 -3.4(4) . . . . ?
C55 N11 C54 N12 -0.3(3) . . . . ?
C59 N11 C54 N12 176.2(2) . . . . ?
C42' N8 C54 N11 60.5(5) . . . . ?
C42 N8 C54 N11 99.3(4) . . . . ?
Ru2 N8 C54 N11 -114.7(3) . . . . ?
C42' N8 C54 N12 -118.9(5) . . . . ?
C42 N8 C54 N12 -80.2(4) . . . . ?
Ru2 N8 C54 N12 65.9(4) . . . . ?
C56 N12 C54 N11 0.3(3) . . . . ?
C62 N12 C54 N11 -168.9(3) . . . . ?
C56 N12 C54 N8 179.8(3) . . . . ?
C62 N12 C54 N8 10.6(4) . . . . ?
C54 N11 C55 C56 0.2(3) . . . . ?
C59 N11 C55 C56 -176.0(3) . . . . ?
C54 N11 C55 C57 -178.6(3) . . . . ?
C59 N11 C55 C57 5.2(5) . . . . ?
N11 C55 C56 N12 0.0(3) . . . . ?
C57 C55 C56 N12 178.8(3) . . . . ?
N11 C55 C56 C58 -179.1(3) . . . . ?
C57 C55 C56 C58 -0.3(6) . . . . ?
C54 N12 C56 C55 -0.2(3) . . . . ?
C62 N12 C56 C55 168.3(3) . . . . ?
C54 N12 C56 C58 179.0(3) . . . . ?
C62 N12 C56 C58 -12.6(5) . . . . ?
C54 N11 C59 C60 127.1(3) . . . . ?
C55 N11 C59 C60 -57.2(4) . . . . ?
C54 N11 C59 C61 -105.7(3) . . . . ?
C55 N11 C59 C61 70.0(4) . . . . ?
C54 N12 C62 C63 -131.7(3) . . . . ?
C56 N12 C62 C63 61.2(4) . . . . ?
C54 N12 C62 C64 100.9(3) . . . . ?
C56 N12 C62 C64 -66.2(4) . . . . ?
N7 Ru2 C65 C66 129.6(2) . . . . ?
C69 Ru2 C65 C66 -104.8(2) . . . . ?
N8 Ru2 C65 C66 123.5(8) . . . . ?
C67 Ru2 C65 C66 -31.3(2) . . . . ?
C68 Ru2 C65 C66 -65.8(2) . . . . ?
Ru2 C65 C66 C67 57.7(3) . . . . ?
Ru2 C65 C66 C70 -116.2(3) . . . . ?
N7 Ru2 C66 C65 -59.6(2) . . . . ?
C69 Ru2 C66 C65 72.8(2) . . . . ?
N8 Ru2 C66 C65 -168.75(19) . . . . ?
C67 Ru2 C66 C65 130.0(3) . . . . ?
C68 Ru2 C66 C65 107.8(2) . . . . ?
N7 Ru2 C66 C67 170.40(19) . . . . ?
C69 Ru2 C66 C67 -57.2(2) . . . . ?
N8 Ru2 C66 C67 61.3(3) . . . . ?
C68 Ru2 C66 C67 -22.2(2) . . . . ?
C65 Ru2 C66 C67 -130.0(3) . . . . ?
N7 Ru2 C66 C70 58.9(3) . . . . ?
C69 Ru2 C66 C70 -168.7(3) . . . . ?
N8 Ru2 C66 C70 -50.2(4) . . . . ?
C67 Ru2 C66 C70 -111.5(4) . . . . ?
C68 Ru2 C66 C70 -133.7(3) . . . . ?
C65 Ru2 C66 C70 118.6(4) . . . . ?
C65 C66 C67 C68 -14.7(5) . . . . ?
C70 C66 C67 C68 159.5(3) . . . . ?
Ru2 C66 C67 C68 43.2(3) . . . . ?
C65 C66 C67 Ru2 -57.9(3) . . . . ?
C70 C66 C67 Ru2 116.3(3) . . . . ?
N7 Ru2 C67 C68 -165.0(2) . . . . ?
C69 Ru2 C67 C68 -26.5(2) . . . . ?
C66 Ru2 C67 C68 -144.2(3) . . . . ?
N8 Ru2 C67 C68 70.4(2) . . . . ?
C65 Ru2 C67 C68 -113.3(2) . . . . ?
N7 Ru2 C67 C66 -20.8(4) . . . . ?
C69 Ru2 C67 C66 117.7(2) . . . . ?
N8 Ru2 C67 C66 -145.46(19) . . . . ?
C68 Ru2 C67 C66 144.2(3) . . . . ?
C65 Ru2 C67 C66 30.8(2) . . . . ?
C66 C67 C68 C69 3.8(5) . . . . ?
Ru2 C67 C68 C69 45.9(3) . . . . ?
C66 C67 C68 C71 -166.3(3) . . . . ?
Ru2 C67 C68 C71 -124.1(3) . . . . ?
C66 C67 C68 Ru2 -42.1(3) . . . . ?
N7 Ru2 C68 C67 156.1(4) . . . . ?
C69 Ru2 C68 C67 138.2(3) . . . . ?
C66 Ru2 C68 C67 22.8(2) . . . . ?
N8 Ru2 C68 C67 -121.68(19) . . . . ?
C65 Ru2 C68 C67 59.6(2) . . . . ?
N7 Ru2 C68 C69 18.0(5) . . . . ?
C66 Ru2 C68 C69 -115.3(2) . . . . ?
N8 Ru2 C68 C69 100.2(2) . . . . ?
C67 Ru2 C68 C69 -138.2(3) . . . . ?
C65 Ru2 C68 C69 -78.6(2) . . . . ?
N7 Ru2 C68 C71 -93.6(5) . . . . ?
C69 Ru2 C68 C71 -111.6(4) . . . . ?
C66 Ru2 C68 C71 133.1(4) . . . . ?
N8 Ru2 C68 C71 -11.4(4) . . . . ?
C67 Ru2 C68 C71 110.3(4) . . . . ?
C65 Ru2 C68 C71 169.9(4) . . . . ?
C67 C68 C69 Ru2 -47.5(3) . . . . ?
C71 C68 C69 Ru2 122.3(3) . . . . ?
N7 Ru2 C69 C68 -174.18(17) . . . . ?
C66 Ru2 C69 C68 60.0(2) . . . . ?
N8 Ru2 C69 C68 -88.6(2) . . . . ?
C67 Ru2 C69 C68 25.74(19) . . . . ?
C65 Ru2 C69 C68 97.4(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.095
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.077

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tomy49
_database_code_depnum_ccdc_archive 'CCDC 1054784'
_audit_update_record             
;
2015-03-18 deposited with the CCDC.
2015-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H49 B F4 N6 Ru'
_chemical_formula_weight         669.62

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   18.4902(4)
_cell_length_b                   11.6717(2)
_cell_length_c                   15.5756(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.188(2)
_cell_angle_gamma                90.00
_cell_volume                     3154.89(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    27572
_cell_measurement_theta_min      2.1044
_cell_measurement_theta_max      29.2366

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97817
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.40 (release 27-04-2009 CrysAlis171 .NET)
(compiled Apr 27 2009,10:20:11)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            94761
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         27.10
_reflns_number_total             6935
_reflns_number_gt                5121
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.40 (release 27-04-2009 CrysAlis171 .NET)
(compiled Apr 27 2009,10:20:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.40 (release 27-04-2009 CrysAlis171 .NET)
(compiled Apr 27 2009,10:20:11)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.40 (release 27-04-2009 CrysAlis171 .NET)
(compiled Apr 27 2009,10:20:11)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_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)+(0.0287P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'rigid methyls, others riding'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6935
_refine_ls_number_parameters     383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0546
_refine_ls_wR_factor_gt          0.0532
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_restrained_S_all      0.888
_refine_ls_shift/su_max          0.014
_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
Ru1 Ru1 0.266051(9) 0.655359(13) 0.393387(10) 0.01575(5) Uani 1 1 d . . .
N1 N 0.30785(8) 0.51157(13) 0.47145(9) 0.0155(3) Uani 1 1 d . . .
N2 N 0.26680(9) 0.70376(13) 0.51970(10) 0.0184(4) Uani 1 1 d . . .
N3 N 0.22889(8) 0.34546(14) 0.40542(9) 0.0160(3) Uani 1 1 d . . .
N4 N 0.34367(8) 0.35495(13) 0.39471(9) 0.0139(3) Uani 1 1 d . . .
N5 N 0.18100(8) 0.84445(14) 0.54552(10) 0.0204(3) Uani 1 1 d . . .
N6 N 0.29547(8) 0.90457(13) 0.55807(9) 0.0131(3) Uani 1 1 d . . .
F1 F 0.53330(7) 0.16392(11) 0.70056(8) 0.0370(3) Uani 1 1 d . . .
F2 F 0.55629(8) 0.30050(13) 0.80945(9) 0.0525(4) Uani 1 1 d . . .
F3 F 0.06512(6) 0.96224(10) 0.27137(8) 0.0337(3) Uani 1 1 d . . .
F4 F 0.00377(7) 1.10062(11) 0.32398(8) 0.0361(3) Uani 1 1 d . . .
B1 B 0.5000 0.2324(3) 0.7500 0.0232(7) Uani 1 2 d S . .
B2 B 0.0000 1.0300(3) 0.2500 0.0219(7) Uani 1 2 d S . .
C1 C 0.30749(11) 0.51239(16) 0.56614(11) 0.0170(4) Uani 1 1 d . . .
H1A H 0.3506 0.4657 0.6064 0.020 Uiso 1 1 calc R . .
H1B H 0.2585 0.4806 0.5682 0.020 Uiso 1 1 calc R . .
C2 C 0.31631(11) 0.63511(15) 0.59669(12) 0.0181(4) Uani 1 1 d . . .
H2A H 0.3004 0.6448 0.6507 0.022 Uiso 1 1 calc R . .
H2B H 0.3707 0.6595 0.6133 0.022 Uiso 1 1 calc R . .
C3 C 0.29430(10) 0.40974(16) 0.42791(11) 0.0142(4) Uani 1 1 d . . .
C4 C 0.23796(10) 0.24758(16) 0.35733(12) 0.0162(4) Uani 1 1 d . . .
C5 C 0.30855(10) 0.25438(16) 0.35002(11) 0.0157(4) Uani 1 1 d . . .
C6 C 0.15717(10) 0.39110(17) 0.41507(12) 0.0193(4) Uani 1 1 d . . .
H6 H 0.1693 0.4701 0.4409 0.023 Uiso 1 1 calc R . .
C7 C 0.09300(11) 0.40343(19) 0.32279(13) 0.0285(5) Uani 1 1 d . . .
H7A H 0.1140 0.4365 0.2785 0.034 Uiso 1 1 calc R . .
H7B H 0.0527 0.4538 0.3291 0.034 Uiso 1 1 calc R . .
H7C H 0.0710 0.3279 0.3014 0.034 Uiso 1 1 calc R . .
C8 C 0.13184(12) 0.32250(18) 0.48280(14) 0.0284(5) Uani 1 1 d . . .
H8A H 0.1167 0.2452 0.4586 0.034 Uiso 1 1 calc R . .
H8B H 0.0879 0.3606 0.4921 0.034 Uiso 1 1 calc R . .
H8C H 0.1746 0.3175 0.5413 0.034 Uiso 1 1 calc R . .
C9 C 0.18037(11) 0.15329(17) 0.32728(13) 0.0241(4) Uani 1 1 d . . .
H9A H 0.1999 0.0937 0.2967 0.029 Uiso 1 1 calc R . .
H9B H 0.1318 0.1837 0.2847 0.029 Uiso 1 1 calc R . .
H9C H 0.1715 0.1204 0.3807 0.029 Uiso 1 1 calc R . .
C10 C 0.34430(11) 0.17458(15) 0.30182(12) 0.0186(4) Uani 1 1 d . . .
H10A H 0.3082 0.1124 0.2740 0.022 Uiso 1 1 calc R . .
H10B H 0.3916 0.1424 0.3457 0.022 Uiso 1 1 calc R . .
H10C H 0.3567 0.2163 0.2540 0.022 Uiso 1 1 calc R . .
C11 C 0.42451(10) 0.39354(17) 0.41831(12) 0.0172(4) Uani 1 1 d . . .
H11 H 0.4283 0.4694 0.4494 0.021 Uiso 1 1 calc R . .
C12 C 0.47923(11) 0.31256(17) 0.48769(13) 0.0232(5) Uani 1 1 d . . .
H12A H 0.4642 0.3074 0.5421 0.028 Uiso 1 1 calc R . .
H12B H 0.5320 0.3419 0.5052 0.028 Uiso 1 1 calc R . .
H12C H 0.4766 0.2363 0.4604 0.028 Uiso 1 1 calc R . .
C13 C 0.44706(11) 0.41352(18) 0.33452(13) 0.0244(5) Uani 1 1 d . . .
H13A H 0.4561 0.3397 0.3101 0.029 Uiso 1 1 calc R . .
H13B H 0.4942 0.4596 0.3516 0.029 Uiso 1 1 calc R . .
H13C H 0.4054 0.4542 0.2878 0.029 Uiso 1 1 calc R . .
C14 C 0.24918(11) 0.81040(16) 0.54022(11) 0.0155(4) Uani 1 1 d . . .
C15 C 0.18429(11) 0.96078(17) 0.56677(12) 0.0207(4) Uani 1 1 d . . .
C16 C 0.25538(11) 0.99834(16) 0.57513(12) 0.0168(4) Uani 1 1 d . . .
C17 C 0.11328(13) 0.7687(2) 0.52899(16) 0.0456(7) Uani 1 1 d . . .
H17 H 0.0812 0.8238 0.5496 0.055 Uiso 1 1 calc R . .
C18 C 0.12014(16) 0.6835(2) 0.59706(15) 0.0564(8) Uani 1 1 d . . .
H18A H 0.0687 0.6610 0.5956 0.068 Uiso 1 1 calc R . .
H18B H 0.1496 0.7146 0.6575 0.068 Uiso 1 1 calc R . .
H18C H 0.1469 0.6164 0.5848 0.068 Uiso 1 1 calc R . .
C19 C 0.06365(15) 0.7619(2) 0.43513(15) 0.0559(8) Uani 1 1 d . . .
H19A H 0.0882 0.7148 0.4008 0.067 Uiso 1 1 calc R . .
H19B H 0.0544 0.8390 0.4088 0.067 Uiso 1 1 calc R . .
H19C H 0.0145 0.7271 0.4317 0.067 Uiso 1 1 calc R . .
C20 C 0.11791(12) 1.02650(19) 0.57619(15) 0.0313(5) Uani 1 1 d . . .
H20A H 0.1355 1.1026 0.6014 0.038 Uiso 1 1 calc R . .
H20B H 0.0971 0.9853 0.6173 0.038 Uiso 1 1 calc R . .
H20C H 0.0777 1.0346 0.5160 0.038 Uiso 1 1 calc R . .
C21 C 0.28895(12) 1.11541(17) 0.59842(13) 0.0237(5) Uani 1 1 d . . .
H21A H 0.2905 1.1531 0.5429 0.028 Uiso 1 1 calc R . .
H21B H 0.3413 1.1094 0.6429 0.028 Uiso 1 1 calc R . .
H21C H 0.2570 1.1605 0.6247 0.028 Uiso 1 1 calc R . .
C22 C 0.37270(10) 0.90280(17) 0.54963(12) 0.0165(4) Uani 1 1 d . . .
H22 H 0.3783 0.8270 0.5226 0.020 Uiso 1 1 calc R . .
C23 C 0.43649(10) 0.91033(17) 0.64284(12) 0.0214(4) Uani 1 1 d . . .
H23A H 0.4282 0.9779 0.6756 0.026 Uiso 1 1 calc R . .
H23B H 0.4865 0.9167 0.6345 0.026 Uiso 1 1 calc R . .
H23C H 0.4358 0.8413 0.6783 0.026 Uiso 1 1 calc R . .
C24 C 0.38034(11) 0.99463(17) 0.48400(13) 0.0247(5) Uani 1 1 d . . .
H24A H 0.3316 1.0016 0.4327 0.030 Uiso 1 1 calc R . .
H24B H 0.4215 0.9734 0.4608 0.030 Uiso 1 1 calc R . .
H24C H 0.3929 1.0681 0.5162 0.030 Uiso 1 1 calc R . .
C25 C 0.17522(12) 0.6845(2) 0.26846(13) 0.0323(6) Uani 1 1 d . . .
H25 H 0.1232 0.6659 0.2603 0.039 Uiso 1 1 calc R . .
C26 C 0.23012(13) 0.60938(19) 0.25136(12) 0.0280(5) Uani 1 1 d . . .
H26 H 0.2205 0.5338 0.2276 0.034 Uiso 1 1 calc R . .
C27 C 0.30084(12) 0.66800(18) 0.27625(12) 0.0255(5) Uani 1 1 d . . .
H27 H 0.3478 0.6383 0.2733 0.031 Uiso 1 1 calc R . .
C28 C 0.28970(13) 0.78033(18) 0.30677(13) 0.0268(5) Uani 1 1 d . . .
H28 H 0.3282 0.8376 0.3281 0.032 Uiso 1 1 calc R . .
C29 C 0.21168(13) 0.79150(19) 0.29970(13) 0.0296(5) Uani 1 1 d . . .
H29 H 0.1880 0.8580 0.3133 0.036 Uiso 1 1 calc R . .


_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 N2 2.0423(15) . ?
Ru1 N1 2.0601(15) . ?
Ru1 C25 2.1135(19) . ?
Ru1 C28 2.1322(19) . ?
Ru1 C27 2.1388(18) . ?
Ru1 C26 2.1468(19) . ?
Ru1 C29 2.1569(19) . ?
N1 C3 1.348(2) . ?
N1 C1 1.477(2) . ?
N2 C14 1.353(2) . ?
N2 C2 1.470(2) . ?
N3 C3 1.362(2) . ?
N3 C4 1.407(2) . ?
N3 C6 1.484(2) . ?
N4 C3 1.355(2) . ?
N4 C5 1.404(2) . ?
N4 C11 1.481(2) . ?
N5 C14 1.351(2) . ?
N5 C15 1.394(2) . ?
N5 C17 1.481(3) . ?
N6 C14 1.362(2) . ?
N6 C16 1.398(2) . ?
N6 C22 1.479(2) . ?
F1 B1 1.392(2) . ?
F2 B1 1.381(2) . ?
F3 B2 1.382(2) . ?
F4 B2 1.399(2) . ?
B1 F2 1.381(2) 2_656 ?
B1 F1 1.392(2) 2_656 ?
B2 F3 1.382(2) 2 ?
B2 F4 1.399(2) 2 ?
C1 C2 1.500(2) . ?
C4 C5 1.351(3) . ?
C4 C9 1.490(3) . ?
C5 C10 1.487(2) . ?
C6 C8 1.521(3) . ?
C6 C7 1.522(2) . ?
C11 C13 1.519(2) . ?
C11 C12 1.526(3) . ?
C15 C16 1.348(3) . ?
C15 C20 1.497(3) . ?
C16 C21 1.493(3) . ?
C17 C18 1.427(3) . ?
C17 C19 1.435(3) . ?
C22 C24 1.521(2) . ?
C22 C23 1.525(2) . ?
C25 C29 1.423(3) . ?
C25 C26 1.434(3) . ?
C26 C27 1.407(3) . ?
C27 C28 1.433(3) . ?
C28 C29 1.414(3) . ?

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
N2 Ru1 N1 77.31(6) . . ?
N2 Ru1 C25 125.56(7) . . ?
N1 Ru1 C25 133.75(8) . . ?
N2 Ru1 C28 119.05(7) . . ?
N1 Ru1 C28 144.46(7) . . ?
C25 Ru1 C28 65.08(8) . . ?
N2 Ru1 C27 153.98(7) . . ?
N1 Ru1 C27 113.43(7) . . ?
C25 Ru1 C27 65.22(8) . . ?
C28 Ru1 C27 39.22(7) . . ?
N2 Ru1 C26 163.46(7) . . ?
N1 Ru1 C26 108.92(7) . . ?
C25 Ru1 C26 39.33(8) . . ?
C28 Ru1 C26 64.98(8) . . ?
C27 Ru1 C26 38.32(8) . . ?
N2 Ru1 C29 107.13(7) . . ?
N1 Ru1 C29 172.66(7) . . ?
C25 Ru1 C29 38.91(8) . . ?
C28 Ru1 C29 38.51(8) . . ?
C27 Ru1 C29 65.12(8) . . ?
C26 Ru1 C29 65.22(8) . . ?
C3 N1 C1 116.35(14) . . ?
C3 N1 Ru1 117.03(11) . . ?
C1 N1 Ru1 117.00(11) . . ?
C14 N2 C2 116.23(14) . . ?
C14 N2 Ru1 124.06(12) . . ?
C2 N2 Ru1 115.50(11) . . ?
C3 N3 C4 109.00(15) . . ?
C3 N3 C6 121.42(16) . . ?
C4 N3 C6 128.31(15) . . ?
C3 N4 C5 109.07(15) . . ?
C3 N4 C11 121.13(15) . . ?
C5 N4 C11 129.17(15) . . ?
C14 N5 C15 109.62(15) . . ?
C14 N5 C17 124.36(19) . . ?
C15 N5 C17 126.01(18) . . ?
C14 N6 C16 109.48(15) . . ?
C14 N6 C22 121.93(15) . . ?
C16 N6 C22 128.29(15) . . ?
F2 B1 F2 109.7(3) 2_656 . ?
F2 B1 F1 109.54(8) 2_656 . ?
F2 B1 F1 109.05(7) . . ?
F2 B1 F1 109.05(7) 2_656 2_656 ?
F2 B1 F1 109.54(8) . 2_656 ?
F1 B1 F1 109.9(3) . 2_656 ?
F3 B2 F3 110.2(2) . 2 ?
F3 B2 F4 110.32(7) . . ?
F3 B2 F4 109.10(7) 2 . ?
F3 B2 F4 109.10(7) . 2 ?
F3 B2 F4 110.32(7) 2 2 ?
F4 B2 F4 107.8(2) . 2 ?
N1 C1 C2 106.59(14) . . ?
N2 C2 C1 107.02(14) . . ?
N1 C3 N4 125.13(16) . . ?
N1 C3 N3 127.52(16) . . ?
N4 C3 N3 107.29(15) . . ?
C5 C4 N3 107.05(15) . . ?
C5 C4 C9 128.57(17) . . ?
N3 C4 C9 124.27(16) . . ?
C4 C5 N4 107.59(15) . . ?
C4 C5 C10 128.06(17) . . ?
N4 C5 C10 124.32(16) . . ?
N3 C6 C8 112.39(15) . . ?
N3 C6 C7 111.77(15) . . ?
C8 C6 C7 112.23(16) . . ?
N4 C11 C13 112.73(14) . . ?
N4 C11 C12 110.67(15) . . ?
C13 C11 C12 113.07(16) . . ?
N5 C14 N2 126.23(17) . . ?
N5 C14 N6 106.51(16) . . ?
N2 C14 N6 127.25(17) . . ?
C16 C15 N5 107.51(16) . . ?
C16 C15 C20 128.97(19) . . ?
N5 C15 C20 123.52(18) . . ?
C15 C16 N6 106.88(17) . . ?
C15 C16 C21 129.10(18) . . ?
N6 C16 C21 124.02(17) . . ?
C18 C17 C19 125.4(2) . . ?
C18 C17 N5 115.71(18) . . ?
C19 C17 N5 114.52(18) . . ?
N6 C22 C24 111.49(15) . . ?
N6 C22 C23 111.59(14) . . ?
C24 C22 C23 112.25(16) . . ?
C29 C25 C26 108.54(19) . . ?
C29 C25 Ru1 72.19(11) . . ?
C26 C25 Ru1 71.59(11) . . ?
C27 C26 C25 107.56(19) . . ?
C27 C26 Ru1 70.53(11) . . ?
C25 C26 Ru1 69.08(11) . . ?
C26 C27 C28 108.06(19) . . ?
C26 C27 Ru1 71.15(11) . . ?
C28 C27 Ru1 70.14(11) . . ?
C29 C28 C27 108.54(19) . . ?
C29 C28 Ru1 71.69(11) . . ?
C27 C28 Ru1 70.64(11) . . ?
C28 C29 C25 107.20(19) . . ?
C28 C29 Ru1 69.80(11) . . ?
C25 C29 Ru1 68.90(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ru1 N1 C3 151.90(14) . . . . ?
C25 Ru1 N1 C3 24.34(17) . . . . ?
C28 Ru1 N1 C3 -85.34(17) . . . . ?
C27 Ru1 N1 C3 -53.10(15) . . . . ?
C26 Ru1 N1 C3 -12.16(15) . . . . ?
C29 Ru1 N1 C3 23.9(6) . . . . ?
N2 Ru1 N1 C1 6.88(12) . . . . ?
C25 Ru1 N1 C1 -120.68(14) . . . . ?
C28 Ru1 N1 C1 129.65(14) . . . . ?
C27 Ru1 N1 C1 161.88(12) . . . . ?
C26 Ru1 N1 C1 -157.17(13) . . . . ?
C29 Ru1 N1 C1 -121.1(5) . . . . ?
N1 Ru1 N2 C14 175.03(16) . . . . ?
C25 Ru1 N2 C14 -49.71(18) . . . . ?
C28 Ru1 N2 C14 29.03(18) . . . . ?
C27 Ru1 N2 C14 57.1(2) . . . . ?
C26 Ru1 N2 C14 -70.8(3) . . . . ?
C29 Ru1 N2 C14 -11.01(17) . . . . ?
N1 Ru1 N2 C2 19.06(12) . . . . ?
C25 Ru1 N2 C2 154.32(13) . . . . ?
C28 Ru1 N2 C2 -126.94(13) . . . . ?
C27 Ru1 N2 C2 -98.83(19) . . . . ?
C26 Ru1 N2 C2 133.2(2) . . . . ?
C29 Ru1 N2 C2 -166.99(13) . . . . ?
C3 N1 C1 C2 -174.84(15) . . . . ?
Ru1 N1 C1 C2 -29.59(18) . . . . ?
C14 N2 C2 C1 161.92(16) . . . . ?
Ru1 N2 C2 C1 -40.17(18) . . . . ?
N1 C1 C2 N2 42.23(19) . . . . ?
C1 N1 C3 N4 -119.82(18) . . . . ?
Ru1 N1 C3 N4 94.94(18) . . . . ?
C1 N1 C3 N3 63.3(2) . . . . ?
Ru1 N1 C3 N3 -81.96(19) . . . . ?
C5 N4 C3 N1 -177.14(16) . . . . ?
C11 N4 C3 N1 11.2(3) . . . . ?
C5 N4 C3 N3 0.28(18) . . . . ?
C11 N4 C3 N3 -171.41(14) . . . . ?
C4 N3 C3 N1 177.68(16) . . . . ?
C6 N3 C3 N1 9.5(3) . . . . ?
C4 N3 C3 N4 0.33(18) . . . . ?
C6 N3 C3 N4 -167.82(14) . . . . ?
C3 N3 C4 C5 -0.84(19) . . . . ?
C6 N3 C4 C5 166.26(16) . . . . ?
C3 N3 C4 C9 175.57(17) . . . . ?
C6 N3 C4 C9 -17.3(3) . . . . ?
N3 C4 C5 N4 0.99(19) . . . . ?
C9 C4 C5 N4 -175.21(17) . . . . ?
N3 C4 C5 C10 -177.19(16) . . . . ?
C9 C4 C5 C10 6.6(3) . . . . ?
C3 N4 C5 C4 -0.82(19) . . . . ?
C11 N4 C5 C4 170.01(16) . . . . ?
C3 N4 C5 C10 177.45(16) . . . . ?
C11 N4 C5 C10 -11.7(3) . . . . ?
C3 N3 C6 C8 -118.08(18) . . . . ?
C4 N3 C6 C8 76.2(2) . . . . ?
C3 N3 C6 C7 114.67(19) . . . . ?
C4 N3 C6 C7 -51.0(2) . . . . ?
C3 N4 C11 C13 -127.14(18) . . . . ?
C5 N4 C11 C13 63.0(2) . . . . ?
C3 N4 C11 C12 105.12(19) . . . . ?
C5 N4 C11 C12 -64.7(2) . . . . ?
C15 N5 C14 N2 -179.02(16) . . . . ?
C17 N5 C14 N2 -0.2(3) . . . . ?
C15 N5 C14 N6 0.04(19) . . . . ?
C17 N5 C14 N6 178.83(16) . . . . ?
C2 N2 C14 N5 -104.5(2) . . . . ?
Ru1 N2 C14 N5 99.72(19) . . . . ?
C2 N2 C14 N6 76.7(2) . . . . ?
Ru1 N2 C14 N6 -79.1(2) . . . . ?
C16 N6 C14 N5 0.29(18) . . . . ?
C22 N6 C14 N5 -174.01(14) . . . . ?
C16 N6 C14 N2 179.33(16) . . . . ?
C22 N6 C14 N2 5.0(3) . . . . ?
C14 N5 C15 C16 -0.4(2) . . . . ?
C17 N5 C15 C16 -179.12(17) . . . . ?
C14 N5 C15 C20 178.90(17) . . . . ?
C17 N5 C15 C20 0.1(3) . . . . ?
N5 C15 C16 N6 0.52(19) . . . . ?
C20 C15 C16 N6 -178.69(17) . . . . ?
N5 C15 C16 C21 -179.12(17) . . . . ?
C20 C15 C16 C21 1.7(3) . . . . ?
C14 N6 C16 C15 -0.51(19) . . . . ?
C22 N6 C16 C15 173.32(15) . . . . ?
C14 N6 C16 C21 179.15(16) . . . . ?
C22 N6 C16 C21 -7.0(3) . . . . ?
C14 N5 C17 C18 70.4(3) . . . . ?
C15 N5 C17 C18 -111.1(3) . . . . ?
C14 N5 C17 C19 -87.7(3) . . . . ?
C15 N5 C17 C19 90.9(3) . . . . ?
C14 N6 C22 C24 123.47(17) . . . . ?
C16 N6 C22 C24 -49.7(2) . . . . ?
C14 N6 C22 C23 -110.13(18) . . . . ?
C16 N6 C22 C23 76.7(2) . . . . ?
N2 Ru1 C25 C29 72.00(14) . . . . ?
N1 Ru1 C25 C29 -179.92(10) . . . . ?
C28 Ru1 C25 C29 -37.04(12) . . . . ?
C27 Ru1 C25 C29 -80.45(13) . . . . ?
C26 Ru1 C25 C29 -117.32(18) . . . . ?
N2 Ru1 C25 C26 -170.68(11) . . . . ?
N1 Ru1 C25 C26 -62.60(16) . . . . ?
C28 Ru1 C25 C26 80.28(13) . . . . ?
C27 Ru1 C25 C26 36.87(12) . . . . ?
C29 Ru1 C25 C26 117.32(18) . . . . ?
C29 C25 C26 C27 2.8(2) . . . . ?
Ru1 C25 C26 C27 -60.32(13) . . . . ?
C29 C25 C26 Ru1 63.15(13) . . . . ?
N2 Ru1 C26 C27 146.1(2) . . . . ?
N1 Ru1 C26 C27 -104.14(12) . . . . ?
C25 Ru1 C26 C27 118.54(18) . . . . ?
C28 Ru1 C26 C27 37.98(12) . . . . ?
C29 Ru1 C26 C27 80.61(13) . . . . ?
N2 Ru1 C26 C25 27.6(3) . . . . ?
N1 Ru1 C26 C25 137.32(12) . . . . ?
C28 Ru1 C26 C25 -80.56(14) . . . . ?
C27 Ru1 C26 C25 -118.54(18) . . . . ?
C29 Ru1 C26 C25 -37.93(13) . . . . ?
C25 C26 C27 C28 -1.3(2) . . . . ?
Ru1 C26 C27 C28 -60.73(12) . . . . ?
C25 C26 C27 Ru1 59.40(13) . . . . ?
N2 Ru1 C27 C26 -158.78(15) . . . . ?
N1 Ru1 C27 C26 91.23(13) . . . . ?
C25 Ru1 C27 C26 -37.82(13) . . . . ?
C28 Ru1 C27 C26 -118.14(18) . . . . ?
C29 Ru1 C27 C26 -80.89(14) . . . . ?
N2 Ru1 C27 C28 -40.6(2) . . . . ?
N1 Ru1 C27 C28 -150.63(11) . . . . ?
C25 Ru1 C27 C28 80.31(13) . . . . ?
C26 Ru1 C27 C28 118.14(18) . . . . ?
C29 Ru1 C27 C28 37.25(12) . . . . ?
C26 C27 C28 C29 -0.7(2) . . . . ?
Ru1 C27 C28 C29 -62.03(13) . . . . ?
C26 C27 C28 Ru1 61.37(13) . . . . ?
N2 Ru1 C28 C29 -80.97(13) . . . . ?
N1 Ru1 C28 C29 168.83(12) . . . . ?
C25 Ru1 C28 C29 37.42(12) . . . . ?
C27 Ru1 C28 C29 118.11(18) . . . . ?
C26 Ru1 C28 C29 81.00(13) . . . . ?
N2 Ru1 C28 C27 160.92(11) . . . . ?
N1 Ru1 C28 C27 50.72(18) . . . . ?
C25 Ru1 C28 C27 -80.69(13) . . . . ?
C26 Ru1 C28 C27 -37.11(12) . . . . ?
C29 Ru1 C28 C27 -118.11(18) . . . . ?
C27 C28 C29 C25 2.4(2) . . . . ?
Ru1 C28 C29 C25 -58.97(13) . . . . ?
C27 C28 C29 Ru1 61.36(13) . . . . ?
C26 C25 C29 C28 -3.2(2) . . . . ?
Ru1 C25 C29 C28 59.54(13) . . . . ?
C26 C25 C29 Ru1 -62.77(13) . . . . ?
N2 Ru1 C29 C28 115.39(12) . . . . ?
N1 Ru1 C29 C28 -118.2(5) . . . . ?
C25 Ru1 C29 C28 -118.67(17) . . . . ?
C27 Ru1 C29 C28 -37.94(12) . . . . ?
C26 Ru1 C29 C28 -80.34(13) . . . . ?
N2 Ru1 C29 C25 -125.94(12) . . . . ?
N1 Ru1 C29 C25 0.5(6) . . . . ?
C28 Ru1 C29 C25 118.67(17) . . . . ?
C27 Ru1 C29 C25 80.73(13) . . . . ?
C26 Ru1 C29 C25 38.33(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.056



#=============================================================================
#  end of cif data for "tomy49" (compound 5b)
#=============================================================================

#=============================================================================
#  end of combined cif file
#=============================================================================

