# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_FT


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H19 N3'
_chemical_formula_sum            'C28 H19 N3'
_chemical_formula_weight         397.46
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_Int_Tables_number      33
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   34.960(4)
_cell_length_b                   5.9306(7)
_cell_length_c                   9.5911(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1988.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    1615
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      21.75
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             832
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.9906
_exptl_absorpt_correction_T_max  0.9968

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      180(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  'Bruker Kappa APEX II'
_diffrn_measurement_method       ω-φ
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_number            14300
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.16
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_full        23.27
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_reflns_number_total             2870
_reflns_number_gt                2181
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_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)+(0.0408P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2870
_refine_ls_number_parameters     280
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.0923
_refine_ls_wR_factor_gt          0.0802
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.153
_refine_diff_density_rms         0.036

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C6 C 0.15468(9) 0.6916(5) -0.1187(3) 0.0290(8) Uani 1 1 d . . .
C5 C 0.15716(8) 0.8396(5) -0.2440(3) 0.0300(8) Uani 1 1 d . . .
C4 C 0.17499(10) 1.0464(6) -0.2368(4) 0.0388(9) Uani 1 1 d . . .
H4 H 0.1874 1.0927 -0.1534 0.047 Uiso 1 1 calc R . .
C3 C 0.17468(10) 1.1855(5) -0.3521(4) 0.0435(9) Uani 1 1 d . . .
H3 H 0.1865 1.3295 -0.3484 0.052 Uiso 1 1 calc R . .
C2 C 0.15721(10) 1.1144(6) -0.4718(4) 0.0459(10) Uani 1 1 d . . .
H2 H 0.1566 1.2067 -0.5527 0.055 Uiso 1 1 calc R . .
C1 C 0.14060(11) 0.9051(7) -0.4708(4) 0.0558(11) Uani 1 1 d . . .
H1 H 0.1287 0.8544 -0.5541 0.067 Uiso 1 1 calc R . .
C10 C 0.17558(8) 0.6219(5) 0.1039(3) 0.0264(8) Uani 1 1 d . . .
C11 C 0.20069(8) 0.6929(5) 0.2225(3) 0.0297(8) Uani 1 1 d . . .
C12 C 0.21522(9) 0.9095(5) 0.2296(3) 0.0301(8) Uani 1 1 d . . .
H12 H 0.2096 1.0161 0.1586 0.036 Uiso 1 1 calc R . .
C13 C 0.23793(10) 0.9687(6) 0.3406(3) 0.0378(9) Uani 1 1 d . . .
H13 H 0.2485 1.1158 0.3464 0.045 Uiso 1 1 calc R . .
C14 C 0.24510(9) 0.8121(6) 0.4432(4) 0.0405(9) Uani 1 1 d . . .
H14 H 0.2604 0.8487 0.5218 0.049 Uiso 1 1 calc R . .
C15 C 0.22930(10) 0.5996(6) 0.4283(4) 0.0432(10) Uani 1 1 d . . .
H15 H 0.2346 0.4911 0.4985 0.052 Uiso 1 1 calc R . .
C9 C 0.15075(8) 0.4393(5) 0.1169(3) 0.0281(8) Uani 1 1 d . . .
H9 H 0.1504 0.3532 0.2004 0.034 Uiso 1 1 calc R . .
C8 C 0.12650(8) 0.3835(5) 0.0070(3) 0.0294(8) Uani 1 1 d . . .
C7 C 0.12950(9) 0.5132(5) -0.1128(3) 0.0309(8) Uani 1 1 d . . .
H7 H 0.1141 0.4786 -0.1915 0.037 Uiso 1 1 calc R . .
C28 C 0.09821(8) 0.1973(5) 0.0197(3) 0.0292(8) Uani 1 1 d . . .
C27 C 0.10318(8) 0.0211(5) 0.1159(3) 0.0311(8) Uani 1 1 d . . .
H27 H 0.1258 0.0167 0.1706 0.037 Uiso 1 1 calc R . .
C26 C 0.07607(9) -0.1460(5) 0.1331(4) 0.0327(8) Uani 1 1 d . . .
H26 H 0.08 -0.2636 0.1988 0.039 Uiso 1 1 calc R . .
C25 C 0.04308(9) -0.1401(5) 0.0537(3) 0.0271(8) Uani 1 1 d . . .
C17 C 0.03785(9) 0.0332(5) -0.0447(3) 0.0299(8) Uani 1 1 d . . .
C16 C 0.06493(8) 0.1994(5) -0.0607(3) 0.0328(8) Uani 1 1 d . . .
H16 H 0.061 0.3163 -0.1269 0.039 Uiso 1 1 calc R . .
C18 C -0.00084(10) 0.0114(6) -0.1133(4) 0.0418(9) Uani 1 1 d . . .
H18A H 0.0017 -0.0157 -0.2148 0.05 Uiso 1 1 calc R . .
H18B H -0.0166 0.1478 -0.0979 0.05 Uiso 1 1 calc R . .
C19 C -0.01769(9) -0.1911(5) -0.0400(3) 0.0360(9) Uani 1 1 d . . .
C20 C -0.05357(10) -0.2824(6) -0.0529(4) 0.0441(9) Uani 1 1 d . . .
H20 H -0.0713 -0.2209 -0.1174 0.053 Uiso 1 1 calc R . .
C21 C -0.06349(10) -0.4635(6) 0.0284(4) 0.0483(10) Uani 1 1 d . . .
H21 H -0.0884 -0.5264 0.0204 0.058 Uiso 1 1 calc R . .
C22 C -0.03783(10) -0.5552(6) 0.1215(4) 0.0472(9) Uani 1 1 d . . .
H22 H -0.0453 -0.6807 0.1768 0.057 Uiso 1 1 calc R . .
C23 C -0.00109(10) -0.4668(6) 0.1359(4) 0.0402(9) Uani 1 1 d . . .
H23 H 0.0168 -0.5312 0.1988 0.048 Uiso 1 1 calc R . .
C24 C 0.00830(9) -0.2811(5) 0.0547(3) 0.0298(8) Uani 1 1 d . . .
N3 N 0.17780(7) 0.7483(4) -0.0114(3) 0.0283(6) Uani 1 1 d . . .
N2 N 0.13996(9) 0.7677(5) -0.3604(3) 0.0488(8) Uani 1 1 d . . .
N4 N 0.20710(8) 0.5366(4) 0.3217(3) 0.0387(8) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C6 N3 1.352(4) . ?
C6 C7 1.377(4) . ?
C6 C5 1.491(4) . ?
C5 N2 1.338(4) . ?
C5 C4 1.377(4) . ?
C4 C3 1.380(4) . ?
C4 H4 0.95 . ?
C3 C2 1.367(5) . ?
C3 H3 0.95 . ?
C2 C1 1.370(5) . ?
C2 H2 0.95 . ?
C1 N2 1.336(4) . ?
C1 H1 0.95 . ?
C10 N3 1.337(4) . ?
C10 C9 1.394(4) . ?
C10 C11 1.498(4) . ?
C11 N4 1.347(4) . ?
C11 C12 1.383(4) . ?
C12 C13 1.373(4) . ?
C12 H12 0.95 . ?
C13 C14 1.376(4) . ?
C13 H13 0.95 . ?
C14 C15 1.383(4) . ?
C14 H14 0.95 . ?
C15 N4 1.337(4) . ?
C15 H15 0.95 . ?
C9 C8 1.392(4) . ?
C9 H9 0.95 . ?
C8 C7 1.387(4) . ?
C8 C28 1.488(4) . ?
C7 H7 0.95 . ?
C28 C16 1.396(4) . ?
C28 C27 1.405(4) . ?
C27 C26 1.381(4) . ?
C27 H27 0.95 . ?
C26 C25 1.383(4) . ?
C26 H26 0.95 . ?
C25 C17 1.407(4) . ?
C25 C24 1.476(4) . ?
C17 C16 1.375(4) . ?
C17 C18 1.510(5) . ?
C16 H16 0.95 . ?
C18 C19 1.511(4) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C20 1.372(4) . ?
C19 C24 1.392(4) . ?
C20 C21 1.372(5) . ?
C20 H20 0.95 . ?
C21 C22 1.378(5) . ?
C21 H21 0.95 . ?
C22 C23 1.394(5) . ?
C22 H22 0.95 . ?
C23 C24 1.388(4) . ?
C23 H23 0.95 . ?

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
N3 C6 C7 122.8(3) . . ?
N3 C6 C5 115.6(3) . . ?
C7 C6 C5 121.5(3) . . ?
N2 C5 C4 121.9(3) . . ?
N2 C5 C6 117.3(3) . . ?
C4 C5 C6 120.7(3) . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C2 C1 117.6(3) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
N2 C1 C2 124.4(4) . . ?
N2 C1 H1 117.8 . . ?
C2 C1 H1 117.8 . . ?
N3 C10 C9 123.1(3) . . ?
N3 C10 C11 115.9(3) . . ?
C9 C10 C11 121.0(3) . . ?
N4 C11 C12 122.9(3) . . ?
N4 C11 C10 116.1(3) . . ?
C12 C11 C10 120.9(3) . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 119.1(3) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C15 117.9(3) . . ?
C13 C14 H14 121 . . ?
C15 C14 H14 121 . . ?
N4 C15 C14 124.4(3) . . ?
N4 C15 H15 117.8 . . ?
C14 C15 H15 117.8 . . ?
C8 C9 C10 119.8(3) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C7 C8 C9 116.7(3) . . ?
C7 C8 C28 122.0(3) . . ?
C9 C8 C28 121.3(3) . . ?
C6 C7 C8 120.5(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C16 C28 C27 118.2(3) . . ?
C16 C28 C8 120.2(3) . . ?
C27 C28 C8 121.6(3) . . ?
C26 C27 C28 121.8(3) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C27 C26 C25 119.2(3) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C25 C17 119.8(3) . . ?
C26 C25 C24 132.0(3) . . ?
C17 C25 C24 108.1(3) . . ?
C16 C17 C25 120.6(3) . . ?
C16 C17 C18 129.0(3) . . ?
C25 C17 C18 110.2(3) . . ?
C17 C16 C28 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C28 C16 H16 119.8 . . ?
C17 C18 C19 102.4(3) . . ?
C17 C18 H18A 111.3 . . ?
C19 C18 H18A 111.3 . . ?
C17 C18 H18B 111.3 . . ?
C19 C18 H18B 111.3 . . ?
H18A C18 H18B 109.2 . . ?
C20 C19 C24 120.3(3) . . ?
C20 C19 C18 128.9(3) . . ?
C24 C19 C18 110.7(3) . . ?
C19 C20 C21 119.3(3) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C22 120.9(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C23 121.0(4) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 117.4(3) . . ?
C24 C23 H23 121.3 . . ?
C22 C23 H23 121.3 . . ?
C23 C24 C19 121.1(3) . . ?
C23 C24 C25 130.4(3) . . ?
C19 C24 C25 108.4(3) . . ?
C10 N3 C6 117.1(3) . . ?
C1 N2 C5 117.3(3) . . ?
C15 N4 C11 116.3(3) . . ?
_database_code_depnum_ccdc_archive 'CCDC 994941'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Trans(Cl,Cl)[RU(FT)Cl2(NO)](PF6)

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H19 Cl2 N4 O Ru, F6 P, C H4 O'
_chemical_formula_sum            ' 	C29 H23 Cl2 F6 N4 O2 P Ru '
_chemical_formula_weight         776.45
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3340(5)
_cell_length_b                   13.0961(6)
_cell_length_c                   13.2279(6)
_cell_angle_alpha                72.680(2)
_cell_angle_beta                 70.488(2)
_cell_angle_gamma                67.090(2)
_cell_volume                     1525.02(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    3902
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      23.18
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.9430
_exptl_absorpt_correction_T_max  0.9681

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_number            16406
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         23.85
_diffrn_reflns_theta_full        23.85
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             4680
_reflns_number_gt                3609
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_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)+(0.0990P)²+5.0071P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4680
_refine_ls_number_parameters     428
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.178
_refine_ls_wR_factor_gt          0.1613
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.229
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.123

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.63121(6) 0.65709(4) 0.68799(4) 0.0329(2) Uani 1 1 d . . .
Cl1 Cl 0.39069(18) 0.65205(15) 0.75553(14) 0.0430(5) Uani 1 1 d . . .
Cl2 Cl 0.87925(19) 0.63715(15) 0.63116(15) 0.0472(5) Uani 1 1 d . . .
P1 P 0.3850(4) 0.9060(3) 0.3292(3) 0.0937(10) Uani 1 1 d . . .
N3 N 0.6872(6) 0.4996(4) 0.7744(4) 0.0329(13) Uani 1 1 d . . .
C6 C 0.6908(7) 0.4841(5) 0.8794(5) 0.0328(15) Uani 1 1 d . . .
C5 C 0.6586(7) 0.5897(6) 0.9143(5) 0.0345(16) Uani 1 1 d . . .
N4 N 0.6616(6) 0.5634(4) 0.5754(4) 0.0335(13) Uani 1 1 d . . .
C29 C 0.7792(7) 0.1667(6) 0.9627(6) 0.0400(18) Uani 1 1 d . . .
F2 F 0.4681(7) 0.7861(4) 0.2921(5) 0.0855(17) Uani 1 1 d . . .
C24 C 0.8683(8) -0.1600(6) 1.1605(7) 0.054(2) Uani 1 1 d . . .
N2 N 0.6238(6) 0.6839(5) 0.8375(5) 0.0373(14) Uani 1 1 d . . .
C2 C 0.5884(8) 0.7952(6) 0.9639(6) 0.0448(18) Uani 1 1 d . . .
H2 H 0.5645 0.8675 0.9797 0.054 Uiso 1 1 calc R . .
C10 C 0.7120(7) 0.4130(5) 0.7276(5) 0.0320(15) Uani 1 1 d . . .
C9 C 0.7432(7) 0.3051(5) 0.7878(6) 0.0366(16) Uani 1 1 d . . .
H9 H 0.7611 0.2439 0.7551 0.044 Uiso 1 1 calc R . .
C14 C 0.6659(8) 0.5332(7) 0.4048(6) 0.050(2) Uani 1 1 d . . .
H14 H 0.6505 0.5631 0.3334 0.06 Uiso 1 1 calc R . .
C11 C 0.7028(7) 0.4494(5) 0.6128(5) 0.0345(16) Uani 1 1 d . . .
C8 C 0.7490(7) 0.2836(6) 0.8974(6) 0.0364(17) Uani 1 1 d . . .
C4 C 0.6585(8) 0.5949(7) 1.0161(6) 0.0432(18) Uani 1 1 d . . .
H4 H 0.6839 0.5276 1.0685 0.052 Uiso 1 1 calc R . .
C7 C 0.7225(7) 0.3758(6) 0.9412(6) 0.0368(16) Uani 1 1 d . . .
H7 H 0.7262 0.3645 1.0147 0.044 Uiso 1 1 calc R . .
C1 C 0.5908(8) 0.7858(6) 0.8630(6) 0.0419(17) Uani 1 1 d . . .
H1 H 0.5688 0.8523 0.8092 0.05 Uiso 1 1 calc R . .
C15 C 0.6434(8) 0.6053(6) 0.4734(6) 0.0417(17) Uani 1 1 d . . .
H15 H 0.6148 0.6847 0.4475 0.05 Uiso 1 1 calc R . .
C12 C 0.7280(8) 0.3764(6) 0.5483(6) 0.0442(18) Uani 1 1 d . . .
H12 H 0.7573 0.2973 0.5756 0.053 Uiso 1 1 calc R . .
C13 C 0.7108(8) 0.4179(7) 0.4431(6) 0.0490(19) Uani 1 1 d . . .
H13 H 0.7297 0.3674 0.3972 0.059 Uiso 1 1 calc R . .
C3 C 0.6206(8) 0.6999(7) 1.0419(6) 0.049(2) Uani 1 1 d . . .
H3 H 0.617 0.7054 1.1129 0.059 Uiso 1 1 calc R . .
C19 C 0.8736(10) -0.1365(8) 1.2584(8) 0.067(2) Uani 1 1 d . . .
C21 C 0.9307(10) -0.3317(8) 1.3363(10) 0.077(3) Uani 1 1 d . . .
H21 H 0.9513 -0.3915 1.3964 0.093 Uiso 1 1 calc R . .
C23 C 0.8941(8) -0.2698(7) 1.1540(8) 0.063(2) Uani 1 1 d . . .
H23 H 0.888 -0.2854 1.0904 0.076 Uiso 1 1 calc R . .
C22 C 0.9292(9) -0.3581(8) 1.2409(9) 0.069(3) Uani 1 1 d . . .
H22 H 0.9517 -0.4343 1.2359 0.082 Uiso 1 1 calc R . .
C20 C 0.9029(10) -0.2204(8) 1.3463(8) 0.075(3) Uani 1 1 d . . .
H20 H 0.9045 -0.2045 1.4113 0.09 Uiso 1 1 calc R . .
F4 F 0.3019(8) 1.0267(5) 0.3639(7) 0.119(2) Uani 1 1 d . . .
F5 F 0.2277(6) 0.8985(5) 0.3392(6) 0.0935(19) Uani 1 1 d . . .
F1 F 0.3671(7) 0.8416(6) 0.4566(5) 0.106(2) Uani 1 1 d . . .
F6 F 0.5371(7) 0.9120(6) 0.3249(5) 0.105(2) Uani 1 1 d . . .
F3 F 0.4166(13) 0.9601(7) 0.2005(6) 0.164(4) Uani 1 1 d . . .
N1 N 0.5795(7) 0.7952(5) 0.6117(5) 0.0453(15) Uani 1 1 d . . .
O1 O 0.5458(8) 0.8837(5) 0.5622(5) 0.078(2) Uani 1 1 d . . .
C16 C 0.7907(8) 0.1443(6) 1.0716(6) 0.052(2) Uani 1 1 d . . .
H16 H 0.7793 0.2042 1.1036 0.062 Uiso 1 1 calc R . .
C26 C 0.8221(10) -0.0338(7) 0.9829(8) 0.062(2) Uani 1 1 d . . .
H26 H 0.8334 -0.0948 0.9524 0.075 Uiso 1 1 calc R . .
C17 C 0.8183(9) 0.0361(7) 1.1304(6) 0.053(2) Uani 1 1 d . . .
C27 C 0.7937(9) 0.0802(6) 0.9204(7) 0.055(2) Uani 1 1 d . . .
H27 H 0.785 0.0944 0.8479 0.066 Uiso 1 1 calc R . .
C25 C 0.8319(8) -0.0502(7) 1.0843(7) 0.047(2) Uani 1 1 d . . .
C18 C 0.8425(12) -0.0070(8) 1.2430(8) 0.076(3) Uani 1 1 d . . .
H18A H 0.7553 0.0265 1.2982 0.092 Uiso 1 1 calc R . .
H18B H 0.9262 0.0089 1.2477 0.092 Uiso 1 1 calc R . .
O2 O 0.999(2) 0.207(2) 0.266(2) 0.121(6) Uani 0.511(12) 1 d PDU A 1
H2A H 0.9698 0.1892 0.2235 0.182 Uiso 0.511(12) 1 calc PR A 1
C28 C 0.962(3) 0.154(2) 0.363(3) 0.128(8) Uani 0.511(12) 1 d PDU A 1
H28A H 0.9954 0.1752 0.4123 0.191 Uiso 0.511(12) 1 calc PR A 1
H28B H 1.0049 0.0727 0.3649 0.191 Uiso 0.511(12) 1 calc PR A 1
H28C H 0.8557 0.1744 0.3858 0.191 Uiso 0.511(12) 1 calc PR A 1
O2' O 0.990(2) 0.282(2) 0.178(2) 0.121(6) Uani 0.489(12) 1 d PDU A 2
H2' H 1.0041 0.2277 0.1503 0.182 Uiso 0.489(12) 1 calc PR A 2
C28' C 0.967(3) 0.374(3) 0.107(3) 0.123(8) Uani 0.489(12) 1 d PDU A 2
H28D H 0.8626 0.4105 0.1149 0.184 Uiso 0.489(12) 1 calc PR A 2
H28E H 1.0133 0.3566 0.0334 0.184 Uiso 0.489(12) 1 calc PR A 2
H28F H 1.0083 0.4247 0.1178 0.184 Uiso 0.489(12) 1 calc PR A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 1.759(6) . ?
Ru1 N3 2.001(5) . ?
Ru1 N4 2.073(6) . ?
Ru1 N2 2.081(6) . ?
Ru1 Cl2 2.3478(18) . ?
Ru1 Cl1 2.3642(18) . ?
P1 F6 1.585(7) . ?
P1 F4 1.599(7) . ?
P1 F2 1.604(6) . ?
P1 F3 1.612(8) . ?
P1 F5 1.626(7) . ?
P1 F1 1.629(7) . ?
N3 C10 1.350(8) . ?
N3 C6 1.353(8) . ?
C6 C7 1.384(9) . ?
C6 C5 1.468(10) . ?
C5 N2 1.355(8) . ?
C5 C4 1.368(10) . ?
N4 C15 1.344(8) . ?
N4 C11 1.363(8) . ?
C29 C27 1.345(11) . ?
C29 C16 1.418(11) . ?
C29 C8 1.487(9) . ?
C24 C23 1.382(12) . ?
C24 C19 1.440(13) . ?
C24 C25 1.482(10) . ?
N2 C1 1.360(9) . ?
C2 C1 1.368(10) . ?
C2 C3 1.369(11) . ?
C2 H2 0.95 . ?
C10 C9 1.372(9) . ?
C10 C11 1.473(9) . ?
C9 C8 1.409(10) . ?
C9 H9 0.95 . ?
C14 C13 1.381(11) . ?
C14 C15 1.403(11) . ?
C14 H14 0.95 . ?
C11 C12 1.362(10) . ?
C8 C7 1.386(10) . ?
C4 C3 1.389(11) . ?
C4 H4 0.95 . ?
C7 H7 0.95 . ?
C1 H1 0.95 . ?
C15 H15 0.95 . ?
C12 C13 1.380(10) . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
C3 H3 0.95 . ?
C19 C20 1.366(13) . ?
C19 C18 1.559(13) . ?
C21 C22 1.409(15) . ?
C21 C20 1.410(14) . ?
C21 H21 0.95 . ?
C23 C22 1.397(11) . ?
C23 H23 0.95 . ?
C22 H22 0.95 . ?
C20 H20 0.95 . ?
N1 O1 1.132(7) . ?
C16 C17 1.368(10) . ?
C16 H16 0.95 . ?
C26 C25 1.326(11) . ?
C26 C27 1.443(11) . ?
C26 H26 0.95 . ?
C17 C25 1.377(12) . ?
C17 C18 1.496(12) . ?
C27 H27 0.95 . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
O2 C28 1.27(2) . ?
O2 H2A 0.84 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
O2' C28' 1.28(2) . ?
O2' H2' 0.84 . ?
C28' H28D 0.98 . ?
C28' H28E 0.98 . ?
C28' H28F 0.98 . ?

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
N1 Ru1 N3 179.0(2) . . ?
N1 Ru1 N4 100.8(2) . . ?
N3 Ru1 N4 78.7(2) . . ?
N1 Ru1 N2 102.9(2) . . ?
N3 Ru1 N2 77.6(2) . . ?
N4 Ru1 N2 156.4(2) . . ?
N1 Ru1 Cl2 93.9(2) . . ?
N3 Ru1 Cl2 86.93(16) . . ?
N4 Ru1 Cl2 89.69(15) . . ?
N2 Ru1 Cl2 89.27(16) . . ?
N1 Ru1 Cl1 93.4(2) . . ?
N3 Ru1 Cl1 85.73(15) . . ?
N4 Ru1 Cl1 87.88(15) . . ?
N2 Ru1 Cl1 90.15(16) . . ?
Cl2 Ru1 Cl1 172.58(6) . . ?
F6 P1 F4 91.6(4) . . ?
F6 P1 F2 88.6(4) . . ?
F4 P1 F2 178.9(4) . . ?
F6 P1 F3 86.5(5) . . ?
F4 P1 F3 93.2(5) . . ?
F2 P1 F3 85.7(5) . . ?
F6 P1 F5 177.6(4) . . ?
F4 P1 F5 87.9(4) . . ?
F2 P1 F5 91.9(3) . . ?
F3 P1 F5 95.9(4) . . ?
F6 P1 F1 90.7(4) . . ?
F4 P1 F1 91.5(4) . . ?
F2 P1 F1 89.6(4) . . ?
F3 P1 F1 174.6(6) . . ?
F5 P1 F1 87.0(4) . . ?
C10 N3 C6 122.4(5) . . ?
C10 N3 Ru1 118.5(4) . . ?
C6 N3 Ru1 119.0(4) . . ?
N3 C6 C7 119.2(6) . . ?
N3 C6 C5 113.5(5) . . ?
C7 C6 C5 127.3(6) . . ?
N2 C5 C4 122.0(7) . . ?
N2 C5 C6 114.0(6) . . ?
C4 C5 C6 123.9(6) . . ?
C15 N4 C11 119.7(6) . . ?
C15 N4 Ru1 125.9(5) . . ?
C11 N4 Ru1 114.3(4) . . ?
C27 C29 C16 118.6(7) . . ?
C27 C29 C8 120.7(7) . . ?
C16 C29 C8 120.7(7) . . ?
C23 C24 C19 119.8(8) . . ?
C23 C24 C25 133.4(9) . . ?
C19 C24 C25 106.8(7) . . ?
C5 N2 C1 118.2(6) . . ?
C5 N2 Ru1 115.8(5) . . ?
C1 N2 Ru1 126.0(5) . . ?
C1 C2 C3 119.6(7) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
N3 C10 C9 119.1(6) . . ?
N3 C10 C11 113.1(5) . . ?
C9 C10 C11 127.8(6) . . ?
C10 C9 C8 121.1(6) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C13 C14 C15 118.7(7) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C12 C11 N4 121.3(6) . . ?
C12 C11 C10 123.4(6) . . ?
N4 C11 C10 115.2(6) . . ?
C7 C8 C9 117.2(6) . . ?
C7 C8 C29 122.1(6) . . ?
C9 C8 C29 120.6(7) . . ?
C5 C4 C3 119.1(7) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C6 C7 C8 120.9(6) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
N2 C1 C2 121.9(7) . . ?
N2 C1 H1 119 . . ?
C2 C1 H1 119 . . ?
N4 C15 C14 120.8(7) . . ?
N4 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C11 C12 C13 119.7(7) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 119.7(7) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C2 C3 C4 119.2(7) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C20 C19 C24 121.6(10) . . ?
C20 C19 C18 129.4(10) . . ?
C24 C19 C18 109.0(7) . . ?
C22 C21 C20 122.8(10) . . ?
C22 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C24 C23 C22 120.1(10) . . ?
C24 C23 H23 120 . . ?
C22 C23 H23 120 . . ?
C23 C22 C21 118.5(10) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C19 C20 C21 117.1(11) . . ?
C19 C20 H20 121.4 . . ?
C21 C20 H20 121.4 . . ?
O1 N1 Ru1 179.5(6) . . ?
C17 C16 C29 119.8(8) . . ?
C17 C16 H16 120.1 . . ?
C29 C16 H16 120.1 . . ?
C25 C26 C27 117.5(8) . . ?
C25 C26 H26 121.2 . . ?
C27 C26 H26 121.2 . . ?
C16 C17 C25 119.8(8) . . ?
C16 C17 C18 128.6(9) . . ?
C25 C17 C18 111.5(7) . . ?
C29 C27 C26 121.5(8) . . ?
C29 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C26 C25 C17 122.8(7) . . ?
C26 C25 C24 126.7(8) . . ?
C17 C25 C24 110.4(7) . . ?
C17 C18 C19 102.3(8) . . ?
C17 C18 H18A 111.3 . . ?
C19 C18 H18A 111.3 . . ?
C17 C18 H18B 111.3 . . ?
C19 C18 H18B 111.3 . . ?
H18A C18 H18B 109.2 . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C28' O2' H2' 109.5 . . ?
O2' C28' H28D 109.5 . . ?
O2' C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
O2' C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?

#===END
_database_code_depnum_ccdc_archive 'CCDC 994942'
