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

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#                                CCDC 
# 
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#  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.
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#  fide research purposes only. It may contain copyright material
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data_dpr39

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H26 N5 O2 Ru, F6 P'
_chemical_formula_sum            'C33 H26 F6 N5 O2 P Ru'
_chemical_formula_weight         770.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   12.9211(7)
_cell_length_b                   16.9306(10)
_cell_length_c                   15.0031(9)
_cell_angle_alpha                90
_cell_angle_beta                 108.261(2)
_cell_angle_gamma                90
_cell_volume                     3116.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9918
_cell_measurement_theta_min      4.45
_cell_measurement_theta_max      67.87

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    5.239
_shelx_estimated_absorpt_T_min   0.261
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53663
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.610
_diffrn_reflns_theta_max         68.203
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 1.008
_diffrn_measured_fraction_theta_full 1.012
_diffrn_reflns_Laue_measured_fraction_max 1.008
_diffrn_reflns_Laue_measured_fraction_full 1.012
_diffrn_reflns_point_group_measured_fraction_max 1.008
_diffrn_reflns_point_group_measured_fraction_full 1.012
_reflns_number_total             5856
_reflns_number_gt                5340
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0360P)²+2.0125P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5856
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0664
_refine_ls_wR_factor_gt          0.0642
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.80448(2) 0.36238(2) 0.55999(2) 0.02089(6) Uani 1 1 d . . . . .
N1 N 0.81987(13) 0.35722(9) 0.70084(12) 0.0229(3) Uani 1 1 d . . . . .
C1 C 0.83236(14) 0.47824(11) 0.59539(14) 0.0234(4) Uani 1 1 d . . . . .
C2 C 0.83301(15) 0.54375(11) 0.53729(14) 0.0260(4) Uani 1 1 d . . . . .
H2A H 0.8245 0.5351 0.4728 0.031 Uiso 1 1 calc R U . . .
C3 C 0.84578(15) 0.62069(12) 0.57180(15) 0.0274(4) Uani 1 1 d . . . . .
H3A H 0.8451 0.6635 0.5306 0.033 Uiso 1 1 calc R U . . .
C4 C 0.85946(16) 0.63547(11) 0.66585(16) 0.0288(4) Uani 1 1 d . . . . .
H4A H 0.8681 0.6881 0.6890 0.035 Uiso 1 1 calc R U . . .
C5 C 0.86046(15) 0.57289(11) 0.72589(14) 0.0271(4) Uani 1 1 d . . . . .
H5A H 0.8703 0.5824 0.7904 0.033 Uiso 1 1 calc R U . . .
C6 C 0.84678(14) 0.49532(11) 0.69061(14) 0.0241(4) Uani 1 1 d . . . . .
C7 C 0.84552(14) 0.42660(11) 0.74992(14) 0.0236(4) Uani 1 1 d . . . . .
C8 C 0.87017(15) 0.42806(11) 0.84696(14) 0.0269(4) Uani 1 1 d . . . . .
H8A H 0.8876 0.4767 0.8799 0.032 Uiso 1 1 calc R U . . .
C9 C 0.86938(16) 0.35877(11) 0.89551(15) 0.0259(4) Uani 1 1 d . . . . .
C10 C 0.84308(16) 0.28827(12) 0.84584(14) 0.0277(4) Uani 1 1 d . . . . .
H10A H 0.8418 0.2399 0.8775 0.033 Uiso 1 1 calc R U . . .
C11 C 0.81906(16) 0.29024(11) 0.74990(14) 0.0260(4) Uani 1 1 d . . . . .
H11A H 0.8009 0.2420 0.7162 0.031 Uiso 1 1 calc R U . . .
C12 C 0.89922(18) 0.36138(12) 0.99967(16) 0.0308(5) Uani 1 1 d . . . . .
O1 O 0.92091(16) 0.42083(9) 1.04597(11) 0.0457(4) Uani 1 1 d . . . . .
O2 O 0.90018(14) 0.28929(9) 1.03524(10) 0.0366(3) Uani 1 1 d . . . . .
C13 C 0.9388(3) 0.28368(16) 1.13590(17) 0.0555(7) Uani 1 1 d . . . . .
H13A H 1.0175 0.2935 1.1585 0.083 Uiso 1 1 calc R U . . .
H13B H 0.9238 0.2307 1.1551 0.083 Uiso 1 1 calc R U . . .
H13C H 0.9014 0.3230 1.1627 0.083 Uiso 1 1 calc R U . . .
N2 N 0.96437(13) 0.32411(10) 0.60215(11) 0.0253(3) Uani 1 1 d . . . . .
N3 N 0.78702(13) 0.23788(10) 0.53561(11) 0.0254(3) Uani 1 1 d . . . . .
C14 C 1.05133(17) 0.37067(13) 0.64130(16) 0.0312(5) Uani 1 1 d . . . . .
H14A H 1.0403 0.4260 0.6433 0.037 Uiso 1 1 calc R U . . .
C15 C 1.15608(18) 0.34141(15) 0.67873(18) 0.0421(5) Uani 1 1 d . . . . .
H15A H 1.2152 0.3757 0.7077 0.050 Uiso 1 1 calc R U . . .
C16 C 1.17259(19) 0.26136(16) 0.6730(2) 0.0520(7) Uani 1 1 d . . . . .
H16A H 1.2437 0.2397 0.6976 0.062 Uiso 1 1 calc R U . . .
C17 C 1.08507(19) 0.21322(14) 0.63108(19) 0.0438(6) Uani 1 1 d . . . . .
H17A H 1.0959 0.1583 0.6248 0.053 Uiso 1 1 calc R U . . .
C18 C 0.98073(16) 0.24508(12) 0.59798(14) 0.0290(4) Uani 1 1 d . . . . .
C19 C 0.88191(16) 0.19665(12) 0.55954(14) 0.0275(4) Uani 1 1 d . . . . .
C20 C 0.88283(19) 0.11471(13) 0.55058(16) 0.0347(5) Uani 1 1 d . . . . .
H20A H 0.9500 0.0868 0.5679 0.042 Uiso 1 1 calc R U . . .
C21 C 0.7856(2) 0.07446(12) 0.51641(16) 0.0373(5) Uani 1 1 d . . . . .
H21A H 0.7852 0.0185 0.5109 0.045 Uiso 1 1 calc R U . . .
C22 C 0.68905(19) 0.11615(13) 0.49027(16) 0.0364(5) Uani 1 1 d . . . . .
H22A H 0.6212 0.0897 0.4655 0.044 Uiso 1 1 calc R U . . .
C23 C 0.69318(17) 0.19738(12) 0.50096(15) 0.0316(4) Uani 1 1 d . . . . .
H23A H 0.6266 0.2260 0.4830 0.038 Uiso 1 1 calc R U . . .
N4 N 0.78836(13) 0.38629(9) 0.42316(11) 0.0233(3) Uani 1 1 d . . . . .
N5 N 0.64210(12) 0.38731(9) 0.50855(11) 0.0223(3) Uani 1 1 d . . . . .
C24 C 0.87062(16) 0.38951(12) 0.38600(15) 0.0282(4) Uani 1 1 d . . . . .
H24A H 0.9399 0.3694 0.4216 0.034 Uiso 1 1 calc R U . . .
C25 C 0.85840(17) 0.42081(12) 0.29850(15) 0.0316(4) Uani 1 1 d . . . . .
H25A H 0.9187 0.4230 0.2752 0.038 Uiso 1 1 calc R U . . .
C26 C 0.75754(18) 0.44899(13) 0.24484(15) 0.0322(4) Uani 1 1 d . . . . .
H26A H 0.7477 0.4715 0.1847 0.039 Uiso 1 1 calc R U . . .
C27 C 0.67131(17) 0.44364(12) 0.28082(14) 0.0292(4) Uani 1 1 d . . . . .
H27A H 0.6008 0.4613 0.2448 0.035 Uiso 1 1 calc R U . . .
C28 C 0.68843(15) 0.41233(11) 0.36975(13) 0.0241(4) Uani 1 1 d . . . . .
C29 C 0.60424(15) 0.40792(11) 0.41656(14) 0.0235(4) Uani 1 1 d . . . . .
C30 C 0.49430(16) 0.42345(11) 0.37227(14) 0.0276(4) Uani 1 1 d . . . . .
H30A H 0.4691 0.4372 0.3077 0.033 Uiso 1 1 calc R U . . .
C31 C 0.42185(15) 0.41855(11) 0.42362(15) 0.0285(4) Uani 1 1 d . . . . .
H31A H 0.3465 0.4289 0.3946 0.034 Uiso 1 1 calc R U . . .
C32 C 0.46077(16) 0.39846(11) 0.51735(15) 0.0282(4) Uani 1 1 d . . . . .
H32A H 0.4125 0.3950 0.5537 0.034 Uiso 1 1 calc R U . . .
C33 C 0.57072(16) 0.38341(11) 0.55779(15) 0.0260(4) Uani 1 1 d . . . . .
H33A H 0.5970 0.3699 0.6224 0.031 Uiso 1 1 calc R U . . .
P1 P 0.52876(5) 0.38216(3) 0.84174(4) 0.03480(13) Uani 1 1 d . . . . .
F10 F 0.58326(12) 0.45902(8) 0.81332(9) 0.0438(3) Uani 1 1 d . . . . .
F11 F 0.62612(16) 0.37756(10) 0.93855(11) 0.0616(4) Uani 1 1 d . . . . .
F12 F 0.59636(11) 0.32838(8) 0.79230(10) 0.0442(3) Uani 1 1 d . . . . .
F13 F 0.43213(11) 0.38815(9) 0.74328(11) 0.0481(3) Uani 1 1 d . . . . .
F14 F 0.46163(15) 0.43901(10) 0.88884(11) 0.0600(4) Uani 1 1 d . . . . .
F15 F 0.47391(16) 0.30620(10) 0.86886(15) 0.0679(5) 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 C1 2.0347(19) . ?
Ru1 N4 2.0381(16) . ?
Ru1 N5 2.0399(15) . ?
Ru1 N1 2.0614(17) . ?
Ru1 N2 2.0662(16) . ?
Ru1 N3 2.1391(17) . ?
N1 C11 1.354(3) . ?
N1 C7 1.371(2) . ?
C1 C6 1.412(3) . ?
C1 C2 1.412(3) . ?
C2 C3 1.392(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.389(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.388(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.406(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.468(3) . ?
C7 C8 1.390(3) . ?
C8 C9 1.382(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.392(3) . ?
C9 C12 1.488(3) . ?
C10 C11 1.374(3) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 O1 1.205(3) . ?
C12 O2 1.331(3) . ?
O2 C13 1.437(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
N2 C14 1.347(3) . ?
N2 C18 1.359(3) . ?
N3 C23 1.347(3) . ?
N3 C19 1.358(3) . ?
C14 C15 1.384(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.379(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.376(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.391(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.474(3) . ?
C19 C20 1.394(3) . ?
C20 C21 1.379(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.380(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.384(3) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
N4 C24 1.347(3) . ?
N4 C28 1.362(2) . ?
N5 C33 1.352(3) . ?
N5 C29 1.357(3) . ?
C24 C25 1.378(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.384(3) . ?
C25 H25A 0.9500 . ?
C26 C27 1.385(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.388(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.470(3) . ?
C29 C30 1.392(3) . ?
C30 C31 1.389(3) . ?
C30 H30A 0.9500 . ?
C31 C32 1.379(3) . ?
C31 H31A 0.9500 . ?
C32 C33 1.382(3) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
P1 F15 1.5817(16) . ?
P1 F12 1.5963(14) . ?
P1 F11 1.5979(17) . ?
P1 F10 1.5999(14) . ?
P1 F14 1.6006(16) . ?
P1 F13 1.6111(15) . ?

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
C1 Ru1 N4 91.45(7) . . ?
C1 Ru1 N5 88.64(7) . . ?
N4 Ru1 N5 79.01(6) . . ?
C1 Ru1 N1 79.68(7) . . ?
N4 Ru1 N1 170.96(6) . . ?
N5 Ru1 N1 98.86(6) . . ?
C1 Ru1 N2 98.28(7) . . ?
N4 Ru1 N2 98.48(6) . . ?
N5 Ru1 N2 172.72(6) . . ?
N1 Ru1 N2 84.66(6) . . ?
C1 Ru1 N3 174.37(7) . . ?
N4 Ru1 N3 92.95(6) . . ?
N5 Ru1 N3 95.64(6) . . ?
N1 Ru1 N3 96.01(6) . . ?
N2 Ru1 N3 77.59(6) . . ?
C11 N1 C7 117.87(17) . . ?
C11 N1 Ru1 125.32(13) . . ?
C7 N1 Ru1 116.35(12) . . ?
C6 C1 C2 116.07(17) . . ?
C6 C1 Ru1 114.71(13) . . ?
C2 C1 Ru1 129.11(15) . . ?
C3 C2 C1 121.88(19) . . ?
C3 C2 H2A 119.1 . . ?
C1 C2 H2A 119.1 . . ?
C4 C3 C2 120.60(18) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C5 C4 C3 119.60(18) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C4 C5 C6 119.62(19) . . ?
C4 C5 H5A 120.2 . . ?
C6 C5 H5A 120.2 . . ?
C5 C6 C1 122.23(18) . . ?
C5 C6 C7 122.42(18) . . ?
C1 C6 C7 115.35(17) . . ?
N1 C7 C8 121.03(17) . . ?
N1 C7 C6 113.60(17) . . ?
C8 C7 C6 125.35(17) . . ?
C9 C8 C7 119.98(18) . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C8 C9 C10 119.11(19) . . ?
C8 C9 C12 119.06(17) . . ?
C10 C9 C12 121.81(17) . . ?
C11 C10 C9 118.49(18) . . ?
C11 C10 H10A 120.8 . . ?
C9 C10 H10A 120.8 . . ?
N1 C11 C10 123.50(18) . . ?
N1 C11 H11A 118.2 . . ?
C10 C11 H11A 118.2 . . ?
O1 C12 O2 124.3(2) . . ?
O1 C12 C9 124.54(19) . . ?
O2 C12 C9 111.14(17) . . ?
C12 O2 C13 116.01(18) . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 N2 C18 118.40(17) . . ?
C14 N2 Ru1 124.56(14) . . ?
C18 N2 Ru1 116.72(13) . . ?
C23 N3 C19 117.98(18) . . ?
C23 N3 Ru1 126.97(14) . . ?
C19 N3 Ru1 115.04(13) . . ?
N2 C14 C15 122.9(2) . . ?
N2 C14 H14A 118.5 . . ?
C15 C14 H14A 118.5 . . ?
C16 C15 C14 118.5(2) . . ?
C16 C15 H15A 120.8 . . ?
C14 C15 H15A 120.8 . . ?
C17 C16 C15 119.3(2) . . ?
C17 C16 H16A 120.3 . . ?
C15 C16 H16A 120.3 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
N2 C18 C17 120.8(2) . . ?
N2 C18 C19 115.94(17) . . ?
C17 C18 C19 123.2(2) . . ?
N3 C19 C20 121.36(19) . . ?
N3 C19 C18 114.65(17) . . ?
C20 C19 C18 123.96(19) . . ?
C21 C20 C19 119.6(2) . . ?
C21 C20 H20A 120.2 . . ?
C19 C20 H20A 120.2 . . ?
C20 C21 C22 119.4(2) . . ?
C20 C21 H21A 120.3 . . ?
C22 C21 H21A 120.3 . . ?
C21 C22 C23 118.5(2) . . ?
C21 C22 H22A 120.8 . . ?
C23 C22 H22A 120.8 . . ?
N3 C23 C22 123.2(2) . . ?
N3 C23 H23A 118.4 . . ?
C22 C23 H23A 118.4 . . ?
C24 N4 C28 117.96(17) . . ?
C24 N4 Ru1 125.45(14) . . ?
C28 N4 Ru1 115.83(13) . . ?
C33 N5 C29 118.55(16) . . ?
C33 N5 Ru1 125.45(13) . . ?
C29 N5 Ru1 115.98(12) . . ?
N4 C24 C25 122.69(19) . . ?
N4 C24 H24A 118.7 . . ?
C25 C24 H24A 118.7 . . ?
C24 C25 C26 119.50(19) . . ?
C24 C25 H25A 120.3 . . ?
C26 C25 H25A 120.3 . . ?
C25 C26 C27 118.5(2) . . ?
C25 C26 H26A 120.8 . . ?
C27 C26 H26A 120.8 . . ?
C26 C27 C28 119.63(19) . . ?
C26 C27 H27A 120.2 . . ?
C28 C27 H27A 120.2 . . ?
N4 C28 C27 121.71(18) . . ?
N4 C28 C29 114.17(17) . . ?
C27 C28 C29 124.05(18) . . ?
N5 C29 C30 121.51(18) . . ?
N5 C29 C28 114.45(16) . . ?
C30 C29 C28 124.04(18) . . ?
C31 C30 C29 119.24(19) . . ?
C31 C30 H30A 120.4 . . ?
C29 C30 H30A 120.4 . . ?
C32 C31 C30 119.11(18) . . ?
C32 C31 H31A 120.4 . . ?
C30 C31 H31A 120.4 . . ?
C31 C32 C33 119.28(19) . . ?
C31 C32 H32A 120.4 . . ?
C33 C32 H32A 120.4 . . ?
N5 C33 C32 122.30(19) . . ?
N5 C33 H33A 118.9 . . ?
C32 C33 H33A 118.9 . . ?
F15 P1 F12 90.59(9) . . ?
F15 P1 F11 90.87(10) . . ?
F12 P1 F11 90.29(9) . . ?
F15 P1 F10 179.42(11) . . ?
F12 P1 F10 89.40(8) . . ?
F11 P1 F10 89.71(9) . . ?
F15 P1 F14 91.54(10) . . ?
F12 P1 F14 177.71(9) . . ?
F11 P1 F14 90.53(10) . . ?
F10 P1 F14 88.46(9) . . ?
F15 P1 F13 90.35(10) . . ?
F12 P1 F13 89.40(8) . . ?
F11 P1 F13 178.75(10) . . ?
F10 P1 F13 89.07(8) . . ?
F14 P1 F13 89.74(9) . . ?

_refine_diff_density_max         2.351
_refine_diff_density_min         -1.731
_refine_diff_density_rms         0.441

_shelxl_version_number           2013-2

_database_code_depnum_ccdc_archive 'CCDC 1011910'
#######################################################################
#
#                 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_1

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   10.6299(10)
_cell_length_b                   13.1587(12)
_cell_length_c                   14.0271(13)
_cell_angle_alpha                82.634(3)
_cell_angle_beta                 73.460(3)
_cell_angle_gamma                75.358(3)
_cell_volume                     1816.4(3)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru 0.0552 3.2960 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C35 H29 F6 N6 O2 P1 Ru1 
# Dc =      1.48 Fooo =    820.00 Mu =     45.34 M =    811.69
# Found Formula = C35 H29 F6 N6 O2 P1 Ru1 
# Dc =      1.48 FOOO =    820.00 Mu =     45.34 M =    811.69

_chemical_formula_sum            'C35 H29 F6 N6 O2 P1 Ru1'
_chemical_formula_moiety         'C33 H26 N5 O2 Ru, F6 P, C2 H3 N'
_chemical_compound_source        ?
_chemical_formula_weight         811.69


_cell_measurement_reflns_used    9905
_cell_measurement_theta_min      3
_cell_measurement_theta_max      68
_cell_measurement_temperature    123

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_size_min          0.040
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_max          0.230

_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             820.000
_exptl_absorpt_coefficient_mu    4.534

# Sheldrick geometric approximatio 0.51 0.83 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_T_max  0.83
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      123
_diffrn_reflns_number            22665
_reflns_number_total             6412
_diffrn_reflns_av_R_equivalents  0.034
# Number of reflections without Friedels Law is 9136 
# Number of reflections with Friedels Law is 6412 
# Theoretical number of reflections is about 6673 


_diffrn_reflns_theta_min         3.293
_diffrn_reflns_theta_max         68.385
_diffrn_measured_fraction_theta_max 0.960

_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_full 0.987


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_reflns_limit_h_min              -11
_reflns_limit_h_max              12
_reflns_limit_k_min              -15
_reflns_limit_k_max              15
_reflns_limit_l_min              0
_reflns_limit_l_max              16

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.40
_refine_diff_density_max         1.12


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         6300
_refine_ls_number_restraints     55
_refine_ls_number_parameters     488
_oxford_refine_ls_R_factor_ref   0.0373
_refine_ls_wR_factor_ref         0.0571
_refine_ls_goodness_of_fit_ref   1.1954
_refine_ls_shift/su_max          0.0029505
_refine_ls_shift/su_mean         0.0001055


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        6383
_refine_ls_R_factor_all          0.0377
_refine_ls_wR_factor_all         0.0587

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6351
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_gt          0.0576

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F) + ( 0.00P)² + 0.05P] 
 ,where P=(max(Fo,0) + 2Fc)/3 
;

# start Validation Reply Form
_vrf_PLAT601_I                   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        201 Ang3  
RESPONSE: SQUEEZE had to be used as one disordered solvent molecule could 
 not be modeled in a satisfactory way
;
_vrf_PLAT962_I                   
;
PROBLEM: Number of Input Relections with Sigma(Fo\^2) =  0          2       
RESPONSE: Careful testing showed that none of the sigmas are zero
;
# end Validation Reply Form

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 199 42 ' '
_platon_squeeze_details          
;
;
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ru1 Ru 0.199556(18) 0.801871(14) 0.165867(14) 0.0244 1.0000 Uani . . . . . .
N1 N 0.2634(2) 0.93434(19) 0.09844(19) 0.0278 1.0000 Uani . . . . . .
N2 N 0.2587(2) 0.8480(2) 0.27614(19) 0.0309 1.0000 Uani . . . . . .
N3 N -0.0061(2) 0.8774(2) 0.22948(19) 0.0275 1.0000 Uani . . . . . .
N4 N 0.1216(3) 0.6804(2) 0.25010(19) 0.0282 1.0000 Uani . . . . . .
N5 N 0.1697(2) 0.75798(18) 0.03904(19) 0.0262 1.0000 Uani . . . . . .
O1 O 0.7481(3) 0.6739(3) 0.1927(2) 0.0657 1.0000 Uani . . . . . .
O2 O 0.8464(2) 0.54561(19) 0.08962(19) 0.0416 1.0000 Uani . . . . . .
C1 C 0.2658(3) 0.9732(2) 0.0046(2) 0.0325 1.0000 Uani . . . . . .
C2 C 0.3094(3) 1.0633(3) -0.0353(3) 0.0389 1.0000 Uani . . . . . .
C3 C 0.3556(3) 1.1159(3) 0.0232(3) 0.0439 1.0000 Uani . . . . . .
C4 C 0.3535(3) 1.0778(3) 0.1186(3) 0.0398 1.0000 Uani . . . . . .
C5 C 0.3086(3) 0.9860(2) 0.1553(2) 0.0319 1.0000 Uani . . . . . .
C6 C 0.3070(3) 0.9365(3) 0.2548(2) 0.0343 1.0000 Uani . . . . . .
C7 C 0.3548(4) 0.9741(3) 0.3224(3) 0.0472 1.0000 Uani . . . . . .
C8 C 0.3553(4) 0.9203(4) 0.4127(3) 0.0577 1.0000 Uani . . . . . .
C9 C 0.3084(4) 0.8290(4) 0.4346(3) 0.0509 1.0000 Uani . . . . . .
C10 C 0.2606(3) 0.7955(3) 0.3654(3) 0.0405 1.0000 Uani . . . . . .
C11 C -0.0650(3) 0.9792(2) 0.2145(2) 0.0343 1.0000 Uani . . . . . .
C12 C -0.1971(3) 1.0231(3) 0.2591(3) 0.0399 1.0000 Uani . . . . . .
C13 C -0.2746(3) 0.9595(3) 0.3217(3) 0.0411 1.0000 Uani . . . . . .
C14 C -0.2168(3) 0.8538(3) 0.3379(2) 0.0349 1.0000 Uani . . . . . .
C15 C -0.0818(3) 0.8147(2) 0.2913(2) 0.0283 1.0000 Uani . . . . . .
C16 C -0.0092(3) 0.7051(2) 0.3046(2) 0.0286 1.0000 Uani . . . . . .
C17 C -0.0690(3) 0.6299(3) 0.3680(2) 0.0357 1.0000 Uani . . . . . .
C18 C 0.0066(4) 0.5283(3) 0.3750(3) 0.0415 1.0000 Uani . . . . . .
C19 C 0.1376(3) 0.5027(3) 0.3184(3) 0.0411 1.0000 Uani . . . . . .
C20 C 0.1927(3) 0.5806(2) 0.2582(3) 0.0358 1.0000 Uani . . . . . .
C21 C 0.0516(3) 0.7830(2) 0.0137(2) 0.0307 1.0000 Uani . . . . . .
C22 C 0.0396(3) 0.7583(2) -0.0756(3) 0.0342 1.0000 Uani . . . . . .
C23 C 0.1534(3) 0.7069(2) -0.1424(2) 0.0352 1.0000 Uani . . . . . .
C24 C 0.2748(3) 0.6790(2) -0.1167(2) 0.0340 1.0000 Uani . . . . . .
C25 C 0.2828(3) 0.7043(2) -0.0260(2) 0.0281 1.0000 Uani . . . . . .
C26 C 0.4041(3) 0.6793(2) 0.0105(2) 0.0298 1.0000 Uani . . . . . .
C27 C 0.5287(3) 0.6215(2) -0.0439(2) 0.0347 1.0000 Uani . . . . . .
C28 C 0.6388(3) 0.5988(2) -0.0042(3) 0.0327 1.0000 Uani . . . . . .
C29 C 0.6263(3) 0.6352(2) 0.0876(2) 0.0329 1.0000 Uani . . . . . .
C30 C 0.5016(3) 0.6929(2) 0.1404(2) 0.0304 1.0000 Uani . . . . . .
C31 C 0.3863(3) 0.7161(2) 0.1043(2) 0.0291 1.0000 Uani . . . . . .
C32 C 0.7431(3) 0.6213(3) 0.1300(3) 0.0368 1.0000 Uani . . . . . .
C33 C 0.9619(3) 0.5238(3) 0.1306(3) 0.0464 1.0000 Uani . . . . . .
H11 H 0.2356 0.9368 -0.0334 0.0370 1.0000 Uiso R . . . . .
H21 H 0.3082 1.0891 -0.1005 0.0467 1.0000 Uiso R . . . . .
H31 H 0.3859 1.1759 -0.0030 0.0519 1.0000 Uiso R . . . . .
H41 H 0.3845 1.1121 0.1577 0.0471 1.0000 Uiso R . . . . .
H71 H 0.3851 1.0366 0.3062 0.0590 1.0000 Uiso R . . . . .
H81 H 0.3845 0.9442 0.4595 0.0690 1.0000 Uiso R . . . . .
H91 H 0.3079 0.7908 0.4951 0.0608 1.0000 Uiso R . . . . .
H101 H 0.2306 0.7339 0.3794 0.0447 1.0000 Uiso R . . . . .
H111 H -0.0130 1.0205 0.1714 0.0382 1.0000 Uiso R . . . . .
H121 H -0.2338 1.0941 0.2471 0.0458 1.0000 Uiso R . . . . .
H131 H -0.3652 0.9863 0.3526 0.0472 1.0000 Uiso R . . . . .
H141 H -0.2668 0.8108 0.3778 0.0414 1.0000 Uiso R . . . . .
H171 H -0.1561 0.6481 0.4038 0.0434 1.0000 Uiso R . . . . .
H181 H -0.0325 0.4774 0.4154 0.0486 1.0000 Uiso R . . . . .
H191 H 0.1890 0.4345 0.3202 0.0493 1.0000 Uiso R . . . . .
H201 H 0.2809 0.5636 0.2196 0.0425 1.0000 Uiso R . . . . .
H211 H -0.0230 0.8173 0.0600 0.0350 1.0000 Uiso R . . . . .
H221 H -0.0440 0.7783 -0.0898 0.0404 1.0000 Uiso R . . . . .
H231 H 0.1481 0.6923 -0.2031 0.0428 1.0000 Uiso R . . . . .
H241 H 0.3522 0.6421 -0.1597 0.0390 1.0000 Uiso R . . . . .
H271 H 0.5380 0.6004 -0.1058 0.0387 1.0000 Uiso R . . . . .
H281 H 0.7233 0.5586 -0.0398 0.0395 1.0000 Uiso R . . . . .
H301 H 0.4964 0.7168 0.2023 0.0361 1.0000 Uiso R . . . . .
H331 H 1.0005 0.5842 0.1190 0.0664 1.0000 Uiso R . . . . .
H332 H 0.9322 0.5067 0.2009 0.0665 1.0000 Uiso R . . . . .
H333 H 1.0258 0.4654 0.1002 0.0670 1.0000 Uiso R . . . . .
P1 P -0.55425(8) 1.25239(6) 0.37103(7) 0.0365 1.0000 Uani . . . . . .
F1 F -0.5900(3) 1.30964(19) 0.47199(18) 0.0692 1.0000 Uani . . . . . .
F2 F -0.7098(2) 1.2611(2) 0.3837(3) 0.0772 1.0000 Uani . . . . . .
F3 F -0.5147(3) 1.19322(17) 0.27045(16) 0.0553 1.0000 Uani . . . . . .
F4 F -0.3986(2) 1.24388(18) 0.35917(15) 0.0491 1.0000 Uani . . . . . .
F5 F -0.5630(2) 1.36350(16) 0.30857(18) 0.0495 1.0000 Uani . . . . . .
F6 F -0.5464(2) 1.14050(16) 0.43311(16) 0.0522 1.0000 Uani . . . . . .
N6 N 0.245(2) 0.5946(17) 0.603(2) 0.0875 0.319(18) Uani D U P 1 1 .
C34 C 0.335(2) 0.5335(19) 0.6158(16) 0.0566 0.319(18) Uani D U P 1 1 .
C35 C 0.447(4) 0.457(3) 0.635(3) 0.0955 0.319(18) Uani D U P 1 1 .
H351 H 0.4374 0.4354 0.7043 0.1280 0.319(18) Uiso R . P 1 1 .
H352 H 0.4597 0.3976 0.5978 0.1280 0.319(18) Uiso R . P 1 1 .
H353 H 0.5246 0.4883 0.6103 0.1280 0.319(18) Uiso R . P 1 1 .
N106 N 0.2364(8) 0.6022(6) 0.5429(9) 0.0777 0.681(18) Uani D U P 1 2 .
C134 C 0.3125(10) 0.5498(9) 0.5818(9) 0.0583 0.681(18) Uani D U P 1 2 .
C135 C 0.4051(15) 0.4827(11) 0.6332(11) 0.0730 0.681(18) Uani D U P 1 2 .
H1351 H 0.4927 0.4632 0.5869 0.1071 0.681(18) Uiso R . P 1 2 .
H1352 H 0.4110 0.5186 0.6869 0.1073 0.681(18) Uiso R . P 1 2 .
H1353 H 0.3729 0.4200 0.6616 0.1069 0.681(18) Uiso R . P 1 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.1393(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 . N1 . 2.050(2) yes
Ru1 . N2 . 2.035(3) yes
Ru1 . N3 . 2.140(2) yes
Ru1 . N4 . 2.066(3) yes
Ru1 . N5 . 2.068(3) yes
Ru1 . C31 . 2.025(3) yes
N1 . C1 . 1.346(4) yes
N1 . C5 . 1.361(4) yes
N2 . C6 . 1.355(4) yes
N2 . C10 . 1.353(4) yes
N3 . C11 . 1.345(4) yes
N3 . C15 . 1.354(4) yes
N4 . C16 . 1.361(4) yes
N4 . C20 . 1.348(4) yes
N5 . C21 . 1.351(4) yes
N5 . C25 . 1.374(4) yes
O1 . C32 . 1.207(4) yes
O2 . C32 . 1.325(4) yes
O2 . C33 . 1.450(4) yes
C1 . C2 . 1.376(4) yes
C1 . H11 . 0.926 no
C2 . C3 . 1.393(5) yes
C2 . H21 . 0.936 no
C3 . C4 . 1.365(5) yes
C3 . H31 . 0.921 no
C4 . C5 . 1.394(4) yes
C4 . H41 . 0.924 no
C5 . C6 . 1.460(5) yes
C6 . C7 . 1.387(5) yes
C7 . C8 . 1.369(6) yes
C7 . H71 . 0.937 no
C8 . C9 . 1.381(6) yes
C8 . H81 . 0.920 no
C9 . C10 . 1.378(5) yes
C9 . H91 . 0.928 no
C10 . H101 . 0.922 no
C11 . C12 . 1.371(5) yes
C11 . H111 . 0.919 no
C12 . C13 . 1.377(5) yes
C12 . H121 . 0.931 no
C13 . C14 . 1.389(5) yes
C13 . H131 . 0.933 no
C14 . C15 . 1.389(4) yes
C14 . H141 . 0.904 no
C15 . C16 . 1.470(4) yes
C16 . C17 . 1.395(4) yes
C17 . C18 . 1.383(5) yes
C17 . H171 . 0.906 no
C18 . C19 . 1.372(5) yes
C18 . H181 . 0.922 no
C19 . C20 . 1.381(5) yes
C19 . H191 . 0.926 no
C20 . H201 . 0.926 no
C21 . C22 . 1.380(5) yes
C21 . H211 . 0.925 no
C22 . C23 . 1.379(5) yes
C22 . H221 . 0.932 no
C23 . C24 . 1.386(4) yes
C23 . H231 . 0.916 no
C24 . C25 . 1.386(4) yes
C24 . H241 . 0.931 no
C25 . C26 . 1.467(4) yes
C26 . C27 . 1.406(4) yes
C26 . C31 . 1.406(5) yes
C27 . C28 . 1.386(4) yes
C27 . H271 . 0.917 no
C28 . C29 . 1.391(5) yes
C28 . H281 . 0.953 no
C29 . C30 . 1.399(4) yes
C29 . C32 . 1.485(4) yes
C30 . C31 . 1.406(4) yes
C30 . H301 . 0.943 no
C33 . H331 . 0.959 no
C33 . H332 . 0.961 no
C33 . H333 . 0.943 no
P1 . F1 . 1.594(2) yes
P1 . F2 . 1.588(2) yes
P1 . F3 . 1.598(2) yes
P1 . F4 . 1.592(2) yes
P1 . F5 . 1.601(2) yes
P1 . F6 . 1.607(2) yes
N6 . C34 . 1.120(18) yes
C34 . C35 . 1.420(18) yes
C35 . H351 . 0.962 no
C35 . H352 . 0.962 no
C35 . H353 . 0.963 no
N106 . C134 . 1.140(11) yes
C134 . C135 . 1.439(12) yes
C135 . H1351 . 0.966 no
C135 . H1352 . 0.963 no
C135 . H1353 . 0.967 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Ru1 . N2 . 78.89(11) yes
N1 . Ru1 . N3 . 97.18(10) yes
N2 . Ru1 . N3 . 91.38(10) yes
N1 . Ru1 . N4 . 172.30(9) yes
N2 . Ru1 . N4 . 95.78(10) yes
N3 . Ru1 . N4 . 77.26(10) yes
N1 . Ru1 . N5 . 94.93(10) yes
N2 . Ru1 . N5 . 170.62(10) yes
N3 . Ru1 . N5 . 96.42(9) yes
N4 . Ru1 . N5 . 91.03(10) yes
N1 . Ru1 . C31 . 88.34(11) yes
N2 . Ru1 . C31 . 93.05(11) yes
N3 . Ru1 . C31 . 173.50(10) yes
N4 . Ru1 . C31 . 97.55(11) yes
N5 . Ru1 . C31 . 79.63(11) yes
Ru1 . N1 . C1 . 126.4(2) yes
Ru1 . N1 . C5 . 115.6(2) yes
C1 . N1 . C5 . 118.0(3) yes
Ru1 . N2 . C6 . 116.0(2) yes
Ru1 . N2 . C10 . 126.0(2) yes
C6 . N2 . C10 . 117.9(3) yes
Ru1 . N3 . C11 . 126.5(2) yes
Ru1 . N3 . C15 . 115.32(19) yes
C11 . N3 . C15 . 118.2(3) yes
Ru1 . N4 . C16 . 116.9(2) yes
Ru1 . N4 . C20 . 124.6(2) yes
C16 . N4 . C20 . 118.4(3) yes
Ru1 . N5 . C21 . 125.4(2) yes
Ru1 . N5 . C25 . 115.75(19) yes
C21 . N5 . C25 . 118.8(3) yes
C32 . O2 . C33 . 116.2(3) yes
N1 . C1 . C2 . 123.0(3) yes
N1 . C1 . H11 . 117.0 no
C2 . C1 . H11 . 120.0 no
C1 . C2 . C3 . 118.8(3) yes
C1 . C2 . H21 . 121.0 no
C3 . C2 . H21 . 120.2 no
C2 . C3 . C4 . 119.0(3) yes
C2 . C3 . H31 . 119.6 no
C4 . C3 . H31 . 121.4 no
C3 . C4 . C5 . 119.8(3) yes
C3 . C4 . H41 . 119.5 no
C5 . C4 . H41 . 120.6 no
C4 . C5 . N1 . 121.3(3) yes
C4 . C5 . C6 . 124.3(3) yes
N1 . C5 . C6 . 114.4(3) yes
C5 . C6 . N2 . 115.0(3) yes
C5 . C6 . C7 . 123.4(3) yes
N2 . C6 . C7 . 121.6(3) yes
C6 . C7 . C8 . 119.7(4) yes
C6 . C7 . H71 . 119.5 no
C8 . C7 . H71 . 120.7 no
C7 . C8 . C9 . 119.2(3) yes
C7 . C8 . H81 . 121.6 no
C9 . C8 . H81 . 119.2 no
C8 . C9 . C10 . 118.9(4) yes
C8 . C9 . H91 . 121.1 no
C10 . C9 . H91 . 120.1 no
C9 . C10 . N2 . 122.7(3) yes
C9 . C10 . H101 . 119.1 no
N2 . C10 . H101 . 118.2 no
N3 . C11 . C12 . 123.5(3) yes
N3 . C11 . H111 . 117.2 no
C12 . C11 . H111 . 119.2 no
C11 . C12 . C13 . 118.5(3) yes
C11 . C12 . H121 . 120.7 no
C13 . C12 . H121 . 120.8 no
C12 . C13 . C14 . 119.3(3) yes
C12 . C13 . H131 . 120.9 no
C14 . C13 . H131 . 119.8 no
C13 . C14 . C15 . 119.3(3) yes
C13 . C14 . H141 . 120.3 no
C15 . C14 . H141 . 120.4 no
C14 . C15 . N3 . 121.3(3) yes
C14 . C15 . C16 . 124.1(3) yes
N3 . C15 . C16 . 114.6(3) yes
C15 . C16 . N4 . 115.7(3) yes
C15 . C16 . C17 . 122.9(3) yes
N4 . C16 . C17 . 121.3(3) yes
C16 . C17 . C18 . 119.0(3) yes
C16 . C17 . H171 . 119.9 no
C18 . C17 . H171 . 121.1 no
C17 . C18 . C19 . 119.7(3) yes
C17 . C18 . H181 . 119.8 no
C19 . C18 . H181 . 120.4 no
C18 . C19 . C20 . 118.9(3) yes
C18 . C19 . H191 . 121.2 no
C20 . C19 . H191 . 119.9 no
C19 . C20 . N4 . 122.6(3) yes
C19 . C20 . H201 . 119.2 no
N4 . C20 . H201 . 118.1 no
N5 . C21 . C22 . 122.9(3) yes
N5 . C21 . H211 . 116.5 no
C22 . C21 . H211 . 120.5 no
C21 . C22 . C23 . 118.6(3) yes
C21 . C22 . H221 . 119.4 no
C23 . C22 . H221 . 121.9 no
C22 . C23 . C24 . 119.2(3) yes
C22 . C23 . H231 . 119.8 no
C24 . C23 . H231 . 121.0 no
C23 . C24 . C25 . 120.6(3) yes
C23 . C24 . H241 . 120.6 no
C25 . C24 . H241 . 118.8 no
C24 . C25 . N5 . 119.9(3) yes
C24 . C25 . C26 . 126.2(3) yes
N5 . C25 . C26 . 113.9(3) yes
C25 . C26 . C27 . 122.4(3) yes
C25 . C26 . C31 . 115.1(3) yes
C27 . C26 . C31 . 122.5(3) yes
C26 . C27 . C28 . 119.4(3) yes
C26 . C27 . H271 . 120.6 no
C28 . C27 . H271 . 120.0 no
C27 . C28 . C29 . 120.0(3) yes
C27 . C28 . H281 . 120.2 no
C29 . C28 . H281 . 119.8 no
C28 . C29 . C30 . 119.7(3) yes
C28 . C29 . C32 . 122.4(3) yes
C30 . C29 . C32 . 117.7(3) yes
C29 . C30 . C31 . 122.5(3) yes
C29 . C30 . H301 . 117.7 no
C31 . C30 . H301 . 119.8 no
C30 . C31 . C26 . 115.9(3) yes
C30 . C31 . Ru1 . 128.8(2) yes
C26 . C31 . Ru1 . 115.3(2) yes
C29 . C32 . O2 . 113.0(3) yes
C29 . C32 . O1 . 125.0(3) yes
O2 . C32 . O1 . 122.0(3) yes
O2 . C33 . H331 . 109.9 no
O2 . C33 . H332 . 108.2 no
H331 . C33 . H332 . 110.3 no
O2 . C33 . H333 . 108.9 no
H331 . C33 . H333 . 110.4 no
H332 . C33 . H333 . 109.1 no
F1 . P1 . F2 . 90.15(17) yes
F1 . P1 . F3 . 178.48(15) yes
F2 . P1 . F3 . 91.14(16) yes
F1 . P1 . F4 . 89.42(14) yes
F2 . P1 . F4 . 179.55(16) yes
F3 . P1 . F4 . 89.29(12) yes
F1 . P1 . F5 . 90.54(13) yes
F2 . P1 . F5 . 90.48(12) yes
F3 . P1 . F5 . 90.27(13) yes
F4 . P1 . F5 . 89.64(12) yes
F1 . P1 . F6 . 89.88(13) yes
F2 . P1 . F6 . 89.08(13) yes
F3 . P1 . F6 . 89.32(12) yes
F4 . P1 . F6 . 90.80(13) yes
F5 . P1 . F6 . 179.39(14) yes
N6 . C34 . C35 . 178.0(10) yes
C34 . C35 . H351 . 113.9 no
C34 . C35 . H352 . 107.2 no
H351 . C35 . H352 . 109.4 no
C34 . C35 . H353 . 107.1 no
H351 . C35 . H353 . 109.6 no
H352 . C35 . H353 . 109.4 no
N106 . C134 . C135 . 178.1(8) yes
C134 . C135 . H1351 . 109.4 no
C134 . C135 . H1352 . 110.0 no
H1351 . C135 . H1352 . 110.1 no
C134 . C135 . H1353 . 109.8 no
H1351 . C135 . H1353 . 109.6 no
H1352 . C135 . H1353 . 108.0 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C18 . H181 . N106 2_566 143.1(2) 0.922 2.531 3.315(8) yes
C35 . H1353 . O1 2_666 145(3) 0.995 2.453 3.321(8) yes
C135 . H1353 . O1 2_666 148.4(3) 0.967 2.453 3.316(8) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 26/02/14 at 15:54:08
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
EQUIVALENCE PART(1001, OCC) 
CONTINUE    PART(1002, OCC) 
WEIGHT -1   PART(1002, OCC) 
RIDE C   (   1,X'S) H   (  11,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) H   ( 332,X'S) H   ( 333,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) H   ( 353,X'S) 
RIDE C   ( 135,X'S) H   (1351,X'S) H   (1352,X'S) H   (1353,X'S) 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 26/02/14 at 15:54:08
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
REM   SHIFTLIMIT   START (DO NOT REMOVE THIS LINE) 
REM 
REM   SHIFTLIMIT   END (DO NOT REMOVE THIS LINE) 
REM   ASSEMBLY1   START (DO NOT REMOVE THIS LINE) 
REM   INTERNAL BONDS 
DISTANCES  0.0 , 0.02  = MEAN 
CONTINUE N(6) TO C(34) N(106) TO C(134) 
DISTANCES  0.0 , 0.02  = MEAN 
CONTINUE C(34) TO C(35) C(134) TO C(135) 
REM   ANGLES RESTRAINTS 
ANGLES  0.0 , 1.0  = MEAN 
CONTINUE C(35) TO C(34) TO N(6) C(135) TO C(134) TO N(106) 
REM   VIBRATIONAL RESTRAINTS 
VIBRATIONS 0.0, 0.0500  = 
CONTINUE N(6) TO C(34) N(106) TO C(134) 
CONTINUE C(34) TO C(35) C(134) TO C(135) 
VIBRATIONS 0.0, 0.0100  = 
CONTINUE N(6) TO N(106) 
CONTINUE C(34) TO C(134) 
CONTINUE C(35) TO C(135) 
REM   SIMILARITY RESTRAINTS 
U(IJ)'S 0.0, 0.100  = 
CONTINUE N(6) TO C(34) N(106) TO C(134) 
CONTINUE C(34) TO C(35) C(134) TO C(135) 
U(IJ)'S 0.0, 0.0200  = 
CONTINUE N(6) TO N(106) 
CONTINUE C(34) TO C(134) 
CONTINUE C(35) TO C(135) 
REM   ASSEMBLY1   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
_database_code_depnum_ccdc_archive 'CCDC 1011911'
#######################################################################
#
#                 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_scm20

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H32 N5 Ru S, F6 P'
_chemical_formula_sum            'C35 H32 F6 N5 P Ru S'
_chemical_formula_weight         800.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1746(6)
_cell_length_b                   13.7422(9)
_cell_length_c                   13.9635(9)
_cell_angle_alpha                77.596(2)
_cell_angle_beta                 75.777(2)
_cell_angle_gamma                81.750(2)
_cell_volume                     1659.04(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      7.39
_cell_measurement_theta_max      68.22

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_F_000             812
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    5.469
_shelx_estimated_absorpt_T_min   0.494
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21787
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         7.358
_diffrn_reflns_theta_max         68.270
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             5911
_reflns_number_gt                5747
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0332P)²+1.1173P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5911
_refine_ls_number_parameters     445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0622
_refine_ls_wR_factor_gt          0.0618
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.39079(2) 0.84539(2) 0.32006(2) 0.01150(6) Uani 1 1 d . . . . .
N1 N 0.52396(17) 0.74286(11) 0.23700(11) 0.0145(3) Uani 1 1 d . . . . .
C1 C 0.4763(2) 0.66361(14) 0.21456(15) 0.0192(4) Uani 1 1 d . . . . .
H1A H 0.3725 0.6528 0.2373 0.023 Uiso 1 1 calc R U . . .
C2 C 0.5714(2) 0.59759(15) 0.16013(16) 0.0230(4) Uani 1 1 d . . . . .
H2A H 0.5326 0.5449 0.1428 0.028 Uiso 1 1 calc R U . . .
C3 C 0.7252(2) 0.60965(15) 0.13110(16) 0.0225(4) Uani 1 1 d . . . . .
H3A H 0.7939 0.5637 0.0960 0.027 Uiso 1 1 calc R U . . .
C4 C 0.7758(2) 0.68999(14) 0.15440(15) 0.0185(4) Uani 1 1 d . . . . .
H4A H 0.8805 0.6988 0.1365 0.022 Uiso 1 1 calc R U . . .
C5 C 0.6733(2) 0.75812(13) 0.20408(13) 0.0146(4) Uani 1 1 d . . . . .
C6 C 0.7093(2) 0.85370(13) 0.21977(13) 0.0143(3) Uani 1 1 d . . . . .
C7 C 0.5868(2) 0.91172(14) 0.27178(13) 0.0142(3) Uani 1 1 d . . . . .
C8 C 0.6149(2) 1.00860(13) 0.27694(13) 0.0151(4) Uani 1 1 d . . . . .
H8A H 0.5361 1.0499 0.3112 0.018 Uiso 1 1 calc R U . . .
C9 C 0.7548(2) 1.04567(14) 0.23321(14) 0.0171(4) Uani 1 1 d . . . . .
C10 C 0.8744(2) 0.98487(14) 0.18567(14) 0.0172(4) Uani 1 1 d . . . . .
H10A H 0.9709 1.0089 0.1583 0.021 Uiso 1 1 calc R U . . .
C11 C 0.8512(2) 0.88943(14) 0.17881(14) 0.0162(4) Uani 1 1 d . . . . .
H11A H 0.9318 0.8481 0.1462 0.019 Uiso 1 1 calc R U . . .
S1 S 0.78372(6) 1.16921(3) 0.24132(4) 0.02043(11) Uani 1 1 d . . . . .
C12 C 0.7412(2) 1.24602(14) 0.12232(15) 0.0209(4) Uani 1 1 d . . . . .
C13 C 0.5787(3) 1.23917(17) 0.11780(18) 0.0305(5) Uani 1 1 d . . . . .
H13A H 0.5096 1.2603 0.1769 0.046 Uiso 1 1 calc R U . . .
H13B H 0.5653 1.1699 0.1169 0.046 Uiso 1 1 calc R U . . .
H13C H 0.5567 1.2829 0.0566 0.046 Uiso 1 1 calc R U . . .
C14 C 0.7652(3) 1.35248(16) 0.12748(18) 0.0325(5) Uani 1 1 d . . . . .
H14A H 0.7480 1.3982 0.0661 0.049 Uiso 1 1 calc R U . . .
H14B H 0.8689 1.3542 0.1336 0.049 Uiso 1 1 calc R U . . .
H14C H 0.6942 1.3733 0.1860 0.049 Uiso 1 1 calc R U . . .
C15 C 0.8521(2) 1.21302(15) 0.03179(16) 0.0253(4) Uani 1 1 d . . . . .
H15A H 0.8305 1.2553 -0.0302 0.038 Uiso 1 1 calc R U . . .
H15B H 0.8419 1.1430 0.0317 0.038 Uiso 1 1 calc R U . . .
H15C H 0.9554 1.2196 0.0356 0.038 Uiso 1 1 calc R U . . .
N2 N 0.44329(17) 0.75557(11) 0.44868(11) 0.0141(3) Uani 1 1 d . . . . .
N3 N 0.20774(17) 0.75437(11) 0.37408(12) 0.0146(3) Uani 1 1 d . . . . .
C16 C 0.5665(2) 0.75994(15) 0.48417(15) 0.0193(4) Uani 1 1 d . . . . .
H16A H 0.6336 0.8090 0.4491 0.023 Uiso 1 1 calc R U . . .
C17 C 0.5992(2) 0.69648(16) 0.56876(16) 0.0235(4) Uani 1 1 d . . . . .
H17A H 0.6862 0.7026 0.5917 0.028 Uiso 1 1 calc R U . . .
C18 C 0.5037(2) 0.62386(16) 0.61961(16) 0.0260(4) Uani 1 1 d . . . . .
H18A H 0.5258 0.5780 0.6768 0.031 Uiso 1 1 calc R U . . .
C19 C 0.3755(2) 0.61893(16) 0.58611(16) 0.0241(4) Uani 1 1 d . . . . .
H19A H 0.3076 0.5703 0.6208 0.029 Uiso 1 1 calc R U . . .
C20 C 0.3468(2) 0.68609(14) 0.50075(14) 0.0166(4) Uani 1 1 d . . . . .
C21 C 0.2124(2) 0.68701(14) 0.46013(14) 0.0161(4) Uani 1 1 d . . . . .
C22 C 0.0976(2) 0.62472(14) 0.50527(15) 0.0200(4) Uani 1 1 d . . . . .
H22A H 0.1009 0.5796 0.5668 0.024 Uiso 1 1 calc R U . . .
C23 C -0.0215(2) 0.62938(14) 0.45928(16) 0.0210(4) Uani 1 1 d . . . . .
H23A H -0.1008 0.5874 0.4890 0.025 Uiso 1 1 calc R U . . .
C24 C -0.0241(2) 0.69566(15) 0.36979(15) 0.0202(4) Uani 1 1 d . . . . .
H24A H -0.1032 0.6986 0.3360 0.024 Uiso 1 1 calc R U . . .
C25 C 0.0910(2) 0.75755(14) 0.33053(14) 0.0172(4) Uani 1 1 d . . . . .
H25A H 0.0875 0.8045 0.2701 0.021 Uiso 1 1 calc R U . . .
N4 N 0.32045(17) 0.94047(11) 0.20196(11) 0.0136(3) Uani 1 1 d . . . . .
N5 N 0.27386(17) 0.95942(11) 0.38889(12) 0.0142(3) Uani 1 1 d . . . . .
C26 C 0.3455(2) 0.92476(14) 0.10668(14) 0.0177(4) Uani 1 1 d . . . . .
H26A H 0.3863 0.8603 0.0931 0.021 Uiso 1 1 calc R U . . .
C27 C 0.3140(2) 0.99879(15) 0.02834(14) 0.0200(4) Uani 1 1 d . . . . .
H27A H 0.3315 0.9850 -0.0376 0.024 Uiso 1 1 calc R U . . .
C28 C 0.2565(2) 1.09346(15) 0.04719(15) 0.0205(4) Uani 1 1 d . . . . .
H28A H 0.2382 1.1461 -0.0062 0.025 Uiso 1 1 calc R U . . .
C29 C 0.2261(2) 1.11041(14) 0.14446(15) 0.0182(4) Uani 1 1 d . . . . .
H29A H 0.1853 1.1745 0.1590 0.022 Uiso 1 1 calc R U . . .
C30 C 0.2563(2) 1.03206(13) 0.22089(14) 0.0147(4) Uani 1 1 d . . . . .
C31 C 0.2222(2) 1.04098(13) 0.32703(14) 0.0149(4) Uani 1 1 d . . . . .
C32 C 0.1401(2) 1.12378(14) 0.36298(15) 0.0192(4) Uani 1 1 d . . . . .
H32A H 0.1047 1.1793 0.3182 0.023 Uiso 1 1 calc R U . . .
C33 C 0.1106(2) 1.12428(15) 0.46493(16) 0.0223(4) Uani 1 1 d . . . . .
H33A H 0.0542 1.1800 0.4912 0.027 Uiso 1 1 calc R U . . .
C34 C 0.1646(2) 1.04222(16) 0.52819(15) 0.0220(4) Uani 1 1 d . . . . .
H34A H 0.1464 1.0413 0.5983 0.026 Uiso 1 1 calc R U . . .
C35 C 0.2450(2) 0.96190(15) 0.48808(14) 0.0183(4) Uani 1 1 d . . . . .
H35A H 0.2815 0.9061 0.5320 0.022 Uiso 1 1 calc R U . . .
P1 P 0.14564(6) 0.47112(4) 0.20673(4) 0.02734(13) Uani 1 1 d . . . . .
F10 F 0.31893(18) 0.44822(14) 0.15743(16) 0.0584(5) Uani 1 1 d . . . . .
F11 F 0.16073(19) 0.58830(11) 0.17024(12) 0.0461(4) Uani 1 1 d . . . . .
F12 F 0.0980(2) 0.46771(17) 0.10609(13) 0.0635(5) Uani 1 1 d . . . . .
F13 F 0.1292(2) 0.35538(12) 0.24768(19) 0.0756(7) Uani 1 1 d . . . . .
F14 F 0.19035(18) 0.47864(14) 0.30921(12) 0.0522(4) Uani 1 1 d . . . . .
F15 F -0.02825(16) 0.49503(12) 0.25919(11) 0.0432(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 C7 2.0326(18) . ?
Ru1 N5 2.0464(16) . ?
Ru1 N4 2.0490(15) . ?
Ru1 N2 2.0696(15) . ?
Ru1 N1 2.0821(16) . ?
Ru1 N3 2.1282(15) . ?
N1 C1 1.351(3) . ?
N1 C5 1.366(2) . ?
C1 C2 1.380(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.393(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.384(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.396(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.472(3) . ?
C6 C11 1.400(3) . ?
C6 C7 1.420(3) . ?
C7 C8 1.412(3) . ?
C8 C9 1.396(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.400(3) . ?
C9 S1 1.7865(19) . ?
C10 C11 1.385(3) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
S1 C12 1.864(2) . ?
C12 C15 1.524(3) . ?
C12 C13 1.524(3) . ?
C12 C14 1.530(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
N2 C16 1.355(3) . ?
N2 C20 1.361(2) . ?
N3 C25 1.347(2) . ?
N3 C21 1.356(2) . ?
C16 C17 1.379(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.382(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.383(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.398(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.476(3) . ?
C21 C22 1.393(3) . ?
C22 C23 1.385(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.382(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.383(3) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
N4 C26 1.352(2) . ?
N4 C30 1.362(2) . ?
N5 C35 1.352(2) . ?
N5 C31 1.364(2) . ?
C26 C27 1.381(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.386(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.381(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.393(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.466(3) . ?
C31 C32 1.388(3) . ?
C32 C33 1.384(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.387(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.380(3) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
P1 F12 1.5825(17) . ?
P1 F10 1.5850(16) . ?
P1 F13 1.5859(16) . ?
P1 F11 1.5966(15) . ?
P1 F15 1.6026(15) . ?
P1 F14 1.6096(17) . ?

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
C7 Ru1 N5 94.43(7) . . ?
C7 Ru1 N4 86.41(6) . . ?
N5 Ru1 N4 78.92(6) . . ?
C7 Ru1 N2 96.56(6) . . ?
N5 Ru1 N2 95.92(6) . . ?
N4 Ru1 N2 174.26(6) . . ?
C7 Ru1 N1 79.75(7) . . ?
N5 Ru1 N1 172.97(6) . . ?
N4 Ru1 N1 96.66(6) . . ?
N2 Ru1 N1 88.71(6) . . ?
C7 Ru1 N3 170.93(7) . . ?
N5 Ru1 N3 92.87(6) . . ?
N4 Ru1 N3 100.28(6) . . ?
N2 Ru1 N3 77.32(6) . . ?
N1 Ru1 N3 93.31(6) . . ?
C1 N1 C5 118.25(16) . . ?
C1 N1 Ru1 126.11(13) . . ?
C5 N1 Ru1 115.63(12) . . ?
N1 C1 C2 123.12(18) . . ?
N1 C1 H1A 118.4 . . ?
C2 C1 H1A 118.4 . . ?
C1 C2 C3 118.82(19) . . ?
C1 C2 H2A 120.6 . . ?
C3 C2 H2A 120.6 . . ?
C4 C3 C2 118.61(19) . . ?
C4 C3 H3A 120.7 . . ?
C2 C3 H3A 120.7 . . ?
C3 C4 C5 120.13(18) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
N1 C5 C4 120.83(17) . . ?
N1 C5 C6 113.83(16) . . ?
C4 C5 C6 125.20(17) . . ?
C11 C6 C7 121.82(17) . . ?
C11 C6 C5 122.38(17) . . ?
C7 C6 C5 115.58(16) . . ?
C8 C7 C6 116.22(16) . . ?
C8 C7 Ru1 129.26(14) . . ?
C6 C7 Ru1 114.38(13) . . ?
C9 C8 C7 122.06(17) . . ?
C9 C8 H8A 119.0 . . ?
C7 C8 H8A 119.0 . . ?
C8 C9 C10 120.01(17) . . ?
C8 C9 S1 120.18(15) . . ?
C10 C9 S1 119.79(14) . . ?
C11 C10 C9 119.60(17) . . ?
C11 C10 H10A 120.2 . . ?
C9 C10 H10A 120.2 . . ?
C10 C11 C6 120.23(17) . . ?
C10 C11 H11A 119.9 . . ?
C6 C11 H11A 119.9 . . ?
C9 S1 C12 102.95(9) . . ?
C15 C12 C13 111.02(18) . . ?
C15 C12 C14 109.68(17) . . ?
C13 C12 C14 111.07(18) . . ?
C15 C12 S1 110.29(14) . . ?
C13 C12 S1 110.63(14) . . ?
C14 C12 S1 103.93(14) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 N2 C20 117.75(16) . . ?
C16 N2 Ru1 125.14(12) . . ?
C20 N2 Ru1 117.10(12) . . ?
C25 N3 C21 118.26(16) . . ?
C25 N3 Ru1 126.13(12) . . ?
C21 N3 Ru1 115.61(12) . . ?
N2 C16 C17 123.11(18) . . ?
N2 C16 H16A 118.4 . . ?
C17 C16 H16A 118.4 . . ?
C16 C17 C18 119.02(19) . . ?
C16 C17 H17A 120.5 . . ?
C18 C17 H17A 120.5 . . ?
C17 C18 C19 119.07(19) . . ?
C17 C18 H18A 120.5 . . ?
C19 C18 H18A 120.5 . . ?
C18 C19 C20 119.47(18) . . ?
C18 C19 H19A 120.3 . . ?
C20 C19 H19A 120.3 . . ?
N2 C20 C19 121.53(17) . . ?
N2 C20 C21 115.22(16) . . ?
C19 C20 C21 123.24(17) . . ?
N3 C21 C22 121.57(17) . . ?
N3 C21 C20 114.69(16) . . ?
C22 C21 C20 123.74(17) . . ?
C23 C22 C21 119.15(18) . . ?
C23 C22 H22A 120.4 . . ?
C21 C22 H22A 120.4 . . ?
C24 C23 C22 119.41(17) . . ?
C24 C23 H23A 120.3 . . ?
C22 C23 H23A 120.3 . . ?
C23 C24 C25 118.55(18) . . ?
C23 C24 H24A 120.7 . . ?
C25 C24 H24A 120.7 . . ?
N3 C25 C24 123.00(18) . . ?
N3 C25 H25A 118.5 . . ?
C24 C25 H25A 118.5 . . ?
C26 N4 C30 117.97(16) . . ?
C26 N4 Ru1 126.49(13) . . ?
C30 N4 Ru1 115.16(12) . . ?
C35 N5 C31 117.65(16) . . ?
C35 N5 Ru1 126.61(13) . . ?
C31 N5 Ru1 115.74(12) . . ?
N4 C26 C27 122.54(18) . . ?
N4 C26 H26A 118.7 . . ?
C27 C26 H26A 118.7 . . ?
C26 C27 C28 119.12(18) . . ?
C26 C27 H27A 120.4 . . ?
C28 C27 H27A 120.4 . . ?
C29 C28 C27 119.28(18) . . ?
C29 C28 H28A 120.4 . . ?
C27 C28 H28A 120.4 . . ?
C28 C29 C30 118.98(18) . . ?
C28 C29 H29A 120.5 . . ?
C30 C29 H29A 120.5 . . ?
N4 C30 C29 121.95(17) . . ?
N4 C30 C31 114.78(16) . . ?
C29 C30 C31 123.27(17) . . ?
N5 C31 C32 122.29(17) . . ?
N5 C31 C30 114.37(16) . . ?
C32 C31 C30 123.30(17) . . ?
C33 C32 C31 119.06(18) . . ?
C33 C32 H32A 120.5 . . ?
C31 C32 H32A 120.5 . . ?
C32 C33 C34 119.02(18) . . ?
C32 C33 H33A 120.5 . . ?
C34 C33 H33A 120.5 . . ?
C35 C34 C33 119.26(18) . . ?
C35 C34 H34A 120.4 . . ?
C33 C34 H34A 120.4 . . ?
N5 C35 C34 122.71(18) . . ?
N5 C35 H35A 118.6 . . ?
C34 C35 H35A 118.6 . . ?
F12 P1 F10 91.76(11) . . ?
F12 P1 F13 92.22(13) . . ?
F10 P1 F13 90.99(11) . . ?
F12 P1 F11 89.91(10) . . ?
F10 P1 F11 90.02(10) . . ?
F13 P1 F11 177.62(12) . . ?
F12 P1 F15 89.81(9) . . ?
F10 P1 F15 178.40(10) . . ?
F13 P1 F15 89.27(10) . . ?
F11 P1 F15 89.66(9) . . ?
F12 P1 F14 177.82(11) . . ?
F10 P1 F14 89.61(10) . . ?
F13 P1 F14 89.45(12) . . ?
F11 P1 F14 88.40(9) . . ?
F15 P1 F14 88.81(9) . . ?

_refine_diff_density_max         0.700
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.065

_shelxl_version_number           2013-2

_database_code_depnum_ccdc_archive 'CCDC 1011912'
