# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

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

data_111214a_mickey
_database_code_depnum_ccdc_archive 'CCDC 1530522'
_audit_update_record             
;
2017-02-01 deposited with the CCDC.
2017-07-31 downloaded from the CCDC.
;
_audit_creation_date             
;
'Thu Nov 13 14:54:26 2014'
;
_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H38 N6 O4 Ru, F6 P'
_chemical_formula_sum            'C28 H38 F6 N6 O4 P Ru'
_chemical_formula_weight         768.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 '-x, -y, -z'
4 'x, -y, z-1/2'

_cell_length_a                   9.20780(13)
_cell_length_b                   10.49143(18)
_cell_length_c                   16.4278(3)
_cell_angle_alpha                90.0
_cell_angle_beta                 96.1345(14)
_cell_angle_gamma                90.0
_cell_volume                     1577.88(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3920
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      71.4834
_cell_measurement_theta_min      4.2104
_cell_oxdiff_angle_alpha         90.001(3)
_cell_oxdiff_angle_beta          96.130(3)
_cell_oxdiff_angle_gamma         90.037(3)
_cell_oxdiff_length_a            9.2021(3)
_cell_oxdiff_length_b            10.4938(4)
_cell_oxdiff_length_c            16.4339(5)
_cell_oxdiff_measurement_reflns_used 3920
_cell_oxdiff_volume              1577.88(10)
_exptl_absorpt_coefficient_mu    5.218
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6295
_diffrn_reflns_theta_full        71.62
_diffrn_reflns_theta_max         71.62
_diffrn_reflns_theta_min         4.21
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   39.00   72.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000    0.0000 33

#__ type_ start__ end____ width___ exp.time_
  2 omega  -23.00   25.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   37.0000 -180.0000 48

#__ type_ start__ end____ width___ exp.time_
  3 omega   40.00   70.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   37.0000 -180.0000 30

#__ type_ start__ end____ width___ exp.time_
  4 omega  -77.00   -7.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  -11.0000  130.0000 70

#__ type_ start__ end____ width___ exp.time_
  5 omega -121.00  -25.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  -77.0000  -60.0000 96

#__ type_ start__ end____ width___ exp.time_
  6 omega  -12.00   71.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -57.0000    0.0000 83

#__ type_ start__ end____ width___ exp.time_
  7 omega -138.00 -111.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  178.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega   38.00   71.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000   90.0000 33

#__ type_ start__ end____ width___ exp.time_
  9 omega   42.00   69.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   37.00   68.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -180.0000 31

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00   63.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 12 omega   37.00   62.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00   69.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000  120.0000 30

#__ type_ start__ end____ width___ exp.time_
 14 omega   65.00  144.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000  -30.0000 79

#__ type_ start__ end____ width___ exp.time_
 15 omega   42.00  108.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000 -120.0000 66

#__ type_ start__ end____ width___ exp.time_
 16 omega   38.00   67.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000   30.0000 29

#__ type_ start__ end____ width___ exp.time_
 17 omega   44.00   70.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   40.00   66.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   43.00   68.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 20 omega   39.00   70.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  120.0000 31

#__ type_ start__ end____ width___ exp.time_
 21 omega   95.00  123.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   25.0000 -120.0000 28

#__ type_ start__ end____ width___ exp.time_
 22 omega  135.00  175.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   25.0000 -120.0000 40

#__ type_ start__ end____ width___ exp.time_
 23 omega  104.00  129.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -63.0000  -90.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0036553000
_diffrn_orient_matrix_UB_12      -0.1458921000
_diffrn_orient_matrix_UB_13      -0.0104786000
_diffrn_orient_matrix_UB_21      -0.1651256000
_diffrn_orient_matrix_UB_22      -0.0001099000
_diffrn_orient_matrix_UB_23      0.0084576000
_diffrn_orient_matrix_UB_31      -0.0327205000
_diffrn_orient_matrix_UB_32      0.0163602000
_diffrn_orient_matrix_UB_33      -0.0933151000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2969
_reflns_number_total             3009
_reflns_odcompleteness_completeness 99.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3009
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0592P)²+3.1608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1012
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ru1 Ru 0.5000 0.56807(3) 0.7500 0.01832(12) Uani 1 2 d . . S T
O1 O 0.5417(2) 0.7060(2) 0.66880(13) 0.0247(4) Uani 1 1 d . . . .
O2A O 0.9035(13) 0.9369(8) 1.0285(6) 0.077(3) Uani 0.40 1 d A 2 D U
H2A H 0.9000 0.9262 1.0796 0.092 Uiso 0.40 1 d A 2 R .
O2 O 0.8295(6) 0.7509(5) 1.0192(3) 0.0551(13) Uani 0.60 1 d B 1 D U
H2 H 0.8440 0.7573 1.0710 0.066 Uiso 0.60 1 d B 1 R .
N1 N 0.7212(3) 0.5623(2) 0.78917(16) 0.0237(5) Uani 1 1 d . . . .
N2 N 0.7631(3) 0.7612(3) 0.84395(19) 0.0343(6) Uani 1 1 d . . . .
H2B H 0.6739 0.7815 0.8235 0.041 Uiso 1 1 calc . . R .
N3 N 0.5363(3) 0.4266(2) 0.67492(16) 0.0214(5) Uani 1 1 d . . . .
C1 C 0.8102(3) 0.6455(3) 0.82680(18) 0.0249(6) Uani 1 1 d . . . .
C2 C 0.9667(4) 0.6110(4) 0.8518(2) 0.0378(8) Uani 1 1 d . . . .
H2C H 0.9858 0.6128 0.9116 0.057 Uiso 1 1 calc . . GR .
H2D H 1.0306 0.6725 0.8282 0.057 Uiso 1 1 calc . . GR .
H2E H 0.9861 0.5253 0.8318 0.057 Uiso 1 1 calc . . GR .
C3 C 0.8454(4) 0.8581(3) 0.8935(2) 0.0376(8) Uani 1 1 d . . D .
H3BC H 0.8096 0.9440 0.8766 0.045 Uiso 0.40 1 calc C 2 R .
H3BD H 0.9502 0.8528 0.8852 0.045 Uiso 0.40 1 calc C 2 R .
H3AA H 0.836(9) 0.930(7) 0.866(5) 0.045 Uiso 0.60 1 d D 1 R .
H3AB H 0.937(9) 0.838(7) 0.898(4) 0.045 Uiso 0.60 1 d E 1 R .
C4A C 0.826(2) 0.8361(15) 0.9846(6) 0.052(5) Uani 0.40 1 d A 2 D U
H4AA H 0.7215 0.8384 0.9932 0.062 Uiso 0.40 1 calc A 2 R .
H4AB H 0.8670 0.7524 1.0030 0.062 Uiso 0.40 1 calc A 2 R .
C4 C 0.7978(14) 0.8696(10) 0.9795(5) 0.046(3) Uani 0.60 1 d B 1 D U
H4A H 0.8518 0.9393 1.0099 0.055 Uiso 0.60 1 calc B 1 R .
H4B H 0.6920 0.8881 0.9765 0.055 Uiso 0.60 1 calc B 1 R .
C5 C 0.6175(3) 0.6821(3) 0.60622(17) 0.0234(6) Uani 1 1 d . . . .
C6 C 0.6741(4) 0.7875(3) 0.5667(2) 0.0312(7) Uani 1 1 d . . . .
H6 H 0.6577 0.8709 0.5863 0.037 Uiso 1 1 calc . . R .
C7 C 0.7525(4) 0.7728(3) 0.5003(2) 0.0331(7) Uani 1 1 d . . . .
H7 H 0.7899 0.8457 0.4753 0.040 Uiso 1 1 calc . . R .
C8 C 0.7772(3) 0.6520(3) 0.46962(19) 0.0312(7) Uani 1 1 d . . . .
H8 H 0.8309 0.6421 0.4238 0.037 Uiso 1 1 calc . . R .
C9 C 0.7232(3) 0.5475(3) 0.50636(19) 0.0275(6) Uani 1 1 d . . . .
H9 H 0.7387 0.4653 0.4846 0.033 Uiso 1 1 calc . . R .
C10 C 0.6450(3) 0.5584(3) 0.57591(18) 0.0240(6) Uani 1 1 d . . . .
C11 C 0.5968(3) 0.4391(3) 0.60743(19) 0.0245(6) Uani 1 1 d . . . .
H11 H 0.6102 0.3642 0.5766 0.029 Uiso 1 1 calc . . R .
C12 C 0.4835(3) 0.3023(3) 0.70306(18) 0.0239(6) Uani 1 1 d . . . .
H12 H 0.3748 0.3015 0.6903 0.029 Uiso 1 1 calc . . R .
C13 C 0.5420(4) 0.1830(3) 0.6648(2) 0.0298(7) Uani 1 1 d . . . .
H13A H 0.5124 0.1829 0.6051 0.036 Uiso 1 1 calc . . R .
H13B H 0.6501 0.1824 0.6737 0.036 Uiso 1 1 calc . . R .
C14 C 0.4818(5) 0.0650(3) 0.7035(3) 0.0415(9) Uani 1 1 d . . . .
H14A H 0.5236 -0.0122 0.6803 0.050 Uiso 1 1 calc . . R .
H14B H 0.3744 0.0621 0.6900 0.050 Uiso 1 1 calc . . R .
P1 P 1.0000 0.80151(15) 0.2500 0.0422(3) Uani 1 2 d . . S T
F1 F 0.8957(4) 0.6961(4) 0.2116(4) 0.148(2) Uani 1 1 d . . . .
F2 F 0.8997(4) 0.9099(4) 0.2074(3) 0.1091(15) Uani 1 1 d . . . .
F3 F 1.0951(8) 0.8084(7) 0.1809(4) 0.180(3) 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 O1 2.032(2) . ?
Ru1 O1 2.032(2) 2_656 ?
Ru1 N1 2.070(3) 2_656 ?
Ru1 N1 2.070(3) . ?
Ru1 N3 1.981(2) 2_656 ?
Ru1 N3 1.981(2) . ?
O1 C5 1.326(4) . ?
O2A H2A 0.8501 . ?
O2A C4A 1.427(10) . ?
O2 H2 0.8501 . ?
O2 C4 1.421(8) . ?
N1 C1 1.306(4) . ?
N2 H2B 0.8800 . ?
N2 C1 1.330(4) . ?
N2 C3 1.462(4) . ?
N3 C11 1.299(4) . ?
N3 C12 1.483(4) . ?
C1 C2 1.500(4) . ?
C2 H2C 0.9800 . ?
C2 H2D 0.9800 . ?
C2 H2E 0.9800 . ?
C3 H3BC 0.9900 . ?
C3 H3BD 0.9900 . ?
C3 H3AA 0.88(8) . ?
C3 H3AB 0.86(8) . ?
C3 C4A 1.542(9) . ?
C3 C4 1.528(8) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.410(4) . ?
C5 C10 1.422(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.370(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.419(4) . ?
C10 C11 1.443(4) . ?
C11 H11 0.9500 . ?
C12 C12 1.540(6) 2_656 ?
C12 H12 1.0000 . ?
C12 C13 1.525(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.523(5) . ?
C14 C14 1.530(9) 2_656 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
P1 F1 1.554(3) . ?
P1 F1 1.554(3) 2_755 ?
P1 F2 1.581(4) 2_755 ?
P1 F2 1.581(4) . ?
P1 F3 1.508(4) 2_755 ?
P1 F3 1.508(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ru1 O1 89.20(12) . 2_656 ?
O1 Ru1 N1 93.76(9) 2_656 . ?
O1 Ru1 N1 88.63(9) . . ?
O1 Ru1 N1 93.76(9) . 2_656 ?
O1 Ru1 N1 88.63(9) 2_656 2_656 ?
N1 Ru1 N1 176.65(13) 2_656 . ?
N3 Ru1 O1 176.82(9) 2_656 . ?
N3 Ru1 O1 93.93(10) . . ?
N3 Ru1 O1 176.82(9) . 2_656 ?
N3 Ru1 O1 93.93(10) 2_656 2_656 ?
N3 Ru1 N1 86.88(10) 2_656 2_656 ?
N3 Ru1 N1 86.88(10) . . ?
N3 Ru1 N1 90.61(10) . 2_656 ?
N3 Ru1 N1 90.61(10) 2_656 . ?
N3 Ru1 N3 82.94(14) . 2_656 ?
C5 O1 Ru1 121.74(19) . . ?
C4A O2A H2A 109.4 . . ?
C4 O2 H2 113.2 . . ?
C1 N1 Ru1 132.4(2) . . ?
C1 N2 H2B 116.9 . . ?
C1 N2 C3 126.3(3) . . ?
C3 N2 H2B 116.9 . . ?
C11 N3 Ru1 124.9(2) . . ?
C11 N3 C12 122.7(2) . . ?
C12 N3 Ru1 112.44(19) . . ?
N1 C1 N2 120.6(3) . . ?
N1 C1 C2 120.3(3) . . ?
N2 C1 C2 119.2(3) . . ?
C1 C2 H2C 109.5 . . ?
C1 C2 H2D 109.5 . . ?
C1 C2 H2E 109.5 . . ?
H2C C2 H2D 109.5 . . ?
H2C C2 H2E 109.5 . . ?
H2D C2 H2E 109.5 . . ?
N2 C3 H3BC 109.8 . . ?
N2 C3 H3BD 109.8 . . ?
N2 C3 H3AA 107(5) . . ?
N2 C3 H3AB 109(5) . . ?
N2 C3 C4A 109.3(6) . . ?
N2 C3 C4 112.8(5) . . ?
H3BC C3 H3BD 108.3 . . ?
H3BC C3 H3AA 20.5 . . ?
H3BC C3 H3AB 122.4 . . ?
H3BD C3 H3AA 90.9 . . ?
H3BD C3 H3AB 16.5 . . ?
H3AA C3 H3AB 107(7) . . ?
C4A C3 H3BC 109.8 . . ?
C4A C3 H3BD 109.8 . . ?
C4A C3 H3AA 128(5) . . ?
C4A C3 H3AB 95(5) . . ?
C4 C3 H3BC 93.9 . . ?
C4 C3 H3BD 120.8 . . ?
C4 C3 H3AA 113(5) . . ?
C4 C3 H3AB 108(5) . . ?
C4 C3 C4A 16.5(10) . . ?
O2A C4A C3 106.2(9) . . ?
O2A C4A H4AA 110.5 . . ?
O2A C4A H4AB 110.5 . . ?
C3 C4A H4AA 110.5 . . ?
C3 C4A H4AB 110.5 . . ?
H4AA C4A H4AB 108.7 . . ?
O2 C4 C3 106.8(6) . . ?
O2 C4 H4A 110.4 . . ?
O2 C4 H4B 110.4 . . ?
C3 C4 H4A 110.4 . . ?
C3 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
O1 C5 C6 117.3(3) . . ?
O1 C5 C10 124.9(3) . . ?
C6 C5 C10 117.8(3) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.8(3) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.5(3) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 121.9(3) . . ?
C10 C9 H9 119.0 . . ?
C5 C10 C11 126.4(3) . . ?
C9 C10 C5 118.7(3) . . ?
C9 C10 C11 114.9(3) . . ?
N3 C11 C10 124.8(3) . . ?
N3 C11 H11 117.6 . . ?
C10 C11 H11 117.6 . . ?
N3 C12 C12 106.02(18) . 2_656 ?
N3 C12 H12 107.2 . . ?
N3 C12 C13 116.8(2) . . ?
C12 C12 H12 107.2 2_656 . ?
C13 C12 C12 111.8(2) . 2_656 ?
C13 C12 H12 107.2 . . ?
C12 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 C12 109.6(3) . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
C13 C14 C14 111.5(3) . 2_656 ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C14 C14 H14A 109.3 2_656 . ?
C14 C14 H14B 109.3 2_656 . ?
H14A C14 H14B 108.0 . . ?
F1 P1 F1 89.2(3) . 2_755 ?
F1 P1 F2 177.0(3) . 2_755 ?
F1 P1 F2 91.5(2) 2_755 2_755 ?
F1 P1 F2 91.5(2) . . ?
F1 P1 F2 177.0(3) 2_755 . ?
F2 P1 F2 88.0(3) 2_755 . ?
F3 P1 F1 87.5(4) . 2_755 ?
F3 P1 F1 96.4(4) 2_755 2_755 ?
F3 P1 F1 96.4(4) . . ?
F3 P1 F1 87.5(4) 2_755 . ?
F3 P1 F2 89.5(4) 2_755 2_755 ?
F3 P1 F2 89.5(4) . . ?
F3 P1 F2 86.6(3) 2_755 . ?
F3 P1 F2 86.6(3) . 2_755 ?
F3 P1 F3 174.5(6) . 2_755 ?

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

data_022814a_mickey
_database_code_depnum_ccdc_archive 'CCDC 1530521'
_audit_update_record             
;
2017-02-01 deposited with the CCDC.
2017-07-31 downloaded from the CCDC.
;
_audit_creation_date             2014-03-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C22 H30 N8 O2 Ru, C4 H10 O, F6 P'
_chemical_formula_sum            'C26 H40 F6 N8 O3 P Ru'
_chemical_formula_weight         758.70
_chemical_melting_point          ?
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 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.1727(4)
_cell_length_b                   16.5751(4)
_cell_length_c                   14.5768(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.762(3)
_cell_angle_gamma                90.00
_cell_volume                     3201.92(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5324
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.4790
_cell_measurement_theta_min      3.3322
_exptl_absorpt_coefficient_mu    5.125
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12781
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         3.74
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4677
_reflns_number_total             5703
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.396
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         5703
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1155P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1572
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 P1, F1, F2, F3, F4, F5, F6, F3A, F4A, F5A, F6A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(P1) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim
Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F3A)
\\sim Ueq, Uanis(F4A) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F6A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: F3(0.5) F4(0.5) F5(0.5) F6(0.5) F3A(0.5) F4A(0.5) F5A(0.5) F6A(0.5)
5.a Ternary CH refined with riding coordinates:
 C8(H8), C13(H13)
5.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C24(H24A,H24B),
 C25(H25A,H25B)
5.c Aromatic/amide H refined with riding coordinates:
 N3(H3), N6(H6), C2(H2), C3(H3A), C4(H4), C5(H5), C7(H7), C14(H14), C16(H16),
 C17(H17), C18(H18), C19(H19)
5.d X=CH2 refined with riding coordinates:
 N4(H4A,H4B), N5(H5A,H5B), N7(H7A,H7B), N8(H8A,H8B)
5.e Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.74173(2) 0.162964(18) 0.02871(2) 0.02824(15) Uani 1 1 d . . .
O1 O 0.8270(2) 0.20436(19) -0.0476(2) 0.0365(7) Uani 1 1 d . . .
O2 O 0.6358(2) 0.1297(2) -0.1003(2) 0.0382(7) Uani 1 1 d . . .
O3 O 0.3001(3) 0.0545(3) 0.3144(3) 0.0565(9) Uani 1 1 d . . .
N1 N 0.8415(3) 0.1938(2) 0.1583(3) 0.0311(7) Uani 1 1 d . . .
N2 N 0.6628(2) 0.1251(2) 0.1094(3) 0.0298(7) Uani 1 1 d . . .
N3 N 0.8162(3) 0.0546(2) 0.0396(3) 0.0371(8) Uani 1 1 d . . .
H3 H 0.8377 0.0323 0.0982 0.045 Uiso 1 1 calc R . .
N4 N 0.8884(5) -0.0551(3) -0.0099(4) 0.0757(17) Uani 1 1 d . . .
H4A H 0.9105 -0.0748 0.0501 0.091 Uiso 1 1 calc R . .
H4B H 0.9006 -0.0808 -0.0573 0.091 Uiso 1 1 calc R . .
N5 N 0.8029(5) 0.0393(3) -0.1219(3) 0.0673(14) Uani 1 1 d . . .
H5A H 0.7668 0.0838 -0.1385 0.081 Uiso 1 1 calc R . .
H5B H 0.8170 0.0114 -0.1668 0.081 Uiso 1 1 calc R . .
N6 N 0.6705(3) 0.2725(2) 0.0202(3) 0.0350(8) Uani 1 1 d . . .
H6 H 0.6463 0.2814 0.0672 0.042 Uiso 1 1 calc R . .
N7 N 0.6155(3) 0.4018(3) -0.0317(4) 0.0502(11) Uani 1 1 d . . .
H7A H 0.5988 0.4101 0.0201 0.060 Uiso 1 1 calc R . .
H7B H 0.6062 0.4400 -0.0760 0.060 Uiso 1 1 calc R . .
N8 N 0.6780(3) 0.3217(3) -0.1248(3) 0.0471(10) Uani 1 1 d . . .
H8A H 0.7035 0.2760 -0.1359 0.056 Uiso 1 1 calc R . .
H8B H 0.6673 0.3617 -0.1670 0.056 Uiso 1 1 calc R . .
C1 C 0.9237(3) 0.2212(2) -0.0056(3) 0.0329(9) Uani 1 1 d . . .
C2 C 0.9791(3) 0.2323(3) -0.0676(4) 0.0386(10) Uani 1 1 d . . .
H2 H 0.9467 0.2237 -0.1360 0.046 Uiso 1 1 calc R . .
C3 C 1.0786(4) 0.2551(3) -0.0324(4) 0.0472(12) Uani 1 1 d . . .
H3A H 1.1138 0.2625 -0.0764 0.057 Uiso 1 1 calc R . .
C4 C 1.1280(4) 0.2674(3) 0.0682(4) 0.0470(12) Uani 1 1 d . . .
H4 H 1.1965 0.2844 0.0925 0.056 Uiso 1 1 calc R . .
C5 C 1.0780(3) 0.2551(3) 0.1310(4) 0.0431(11) Uani 1 1 d . . .
H5 H 1.1126 0.2637 0.1992 0.052 Uiso 1 1 calc R . .
C6 C 0.9754(3) 0.2297(3) 0.0981(3) 0.0344(9) Uani 1 1 d . . .
C7 C 0.9331(3) 0.2187(3) 0.1729(3) 0.0339(9) Uani 1 1 d . . .
H7 H 0.9751 0.2305 0.2385 0.041 Uiso 1 1 calc R . .
C8 C 0.7986(3) 0.1922(3) 0.2373(3) 0.0312(9) Uani 1 1 d . . .
H8 H 0.7584 0.2428 0.2314 0.037 Uiso 1 1 calc R . .
C9 C 0.8727(3) 0.1882(3) 0.3412(3) 0.0362(9) Uani 1 1 d . . .
H9A H 0.9178 0.2358 0.3550 0.043 Uiso 1 1 calc R . .
H9B H 0.9148 0.1391 0.3498 0.043 Uiso 1 1 calc R . .
C10 C 0.8149(3) 0.1863(3) 0.4130(3) 0.0392(10) Uani 1 1 d . . .
H10A H 0.8637 0.1814 0.4810 0.047 Uiso 1 1 calc R . .
H10B H 0.7775 0.2375 0.4079 0.047 Uiso 1 1 calc R . .
C11 C 0.7421(4) 0.1167(3) 0.3913(3) 0.0403(10) Uani 1 1 d . . .
H11A H 0.7048 0.1180 0.4372 0.048 Uiso 1 1 calc R . .
H11B H 0.7800 0.0653 0.4014 0.048 Uiso 1 1 calc R . .
C12 C 0.6666(3) 0.1205(3) 0.2850(3) 0.0356(9) Uani 1 1 d . . .
H12A H 0.6210 0.0732 0.2715 0.043 Uiso 1 1 calc R . .
H12B H 0.6251 0.1700 0.2757 0.043 Uiso 1 1 calc R . .
C13 C 0.7238(3) 0.1209(3) 0.2151(3) 0.0320(9) Uani 1 1 d . . .
H13 H 0.7643 0.0700 0.2263 0.038 Uiso 1 1 calc R . .
C14 C 0.5676(3) 0.1072(3) 0.0731(3) 0.0328(9) Uani 1 1 d . . .
H14 H 0.5356 0.0934 0.1183 0.039 Uiso 1 1 calc R . .
C15 C 0.5063(3) 0.1064(3) -0.0294(3) 0.0344(9) Uani 1 1 d . . .
C16 C 0.4014(3) 0.0928(3) -0.0516(4) 0.0407(11) Uani 1 1 d . . .
H16 H 0.3773 0.0869 0.0011 0.049 Uiso 1 1 calc R . .
C17 C 0.3336(3) 0.0878(3) -0.1460(4) 0.0457(12) Uani 1 1 d . . .
H17 H 0.2637 0.0805 -0.1583 0.055 Uiso 1 1 calc R . .
C18 C 0.3693(4) 0.0936(3) -0.2232(4) 0.0452(12) Uani 1 1 d . . .
H18 H 0.3231 0.0903 -0.2888 0.054 Uiso 1 1 calc R . .
C19 C 0.4711(4) 0.1040(3) -0.2058(3) 0.0382(10) Uani 1 1 d . . .
H19 H 0.4942 0.1045 -0.2594 0.046 Uiso 1 1 calc R . .
C20 C 0.5413(3) 0.1140(3) -0.1089(3) 0.0351(9) Uani 1 1 d . . .
C21 C 0.8360(4) 0.0143(3) -0.0290(4) 0.0455(11) Uani 1 1 d . . .
C22 C 0.6554(3) 0.3306(3) -0.0434(3) 0.0371(10) Uani 1 1 d . . .
C23 C 0.3797(5) 0.0409(5) 0.4934(5) 0.077(2) Uani 1 1 d . . .
H23A H 0.4350 0.0753 0.4912 0.115 Uiso 1 1 calc R . .
H23B H 0.4061 0.0001 0.5449 0.115 Uiso 1 1 calc R . .
H23C H 0.3291 0.0739 0.5075 0.115 Uiso 1 1 calc R . .
C24 C 0.3307(5) -0.0012(4) 0.3938(5) 0.0681(17) Uani 1 1 d . . .
H24A H 0.3794 -0.0399 0.3838 0.082 Uiso 1 1 calc R . .
H24B H 0.2711 -0.0321 0.3944 0.082 Uiso 1 1 calc R . .
C25 C 0.3828(5) 0.0826(4) 0.2875(5) 0.0651(16) Uani 1 1 d . . .
H25A H 0.4116 0.0370 0.2621 0.078 Uiso 1 1 calc R . .
H25B H 0.4365 0.1048 0.3459 0.078 Uiso 1 1 calc R . .
C26 C 0.3466(6) 0.1460(5) 0.2112(5) 0.0749(19) Uani 1 1 d . . .
H26A H 0.2967 0.1228 0.1519 0.112 Uiso 1 1 calc R . .
H26B H 0.4037 0.1672 0.1956 0.112 Uiso 1 1 calc R . .
H26C H 0.3154 0.1898 0.2356 0.112 Uiso 1 1 calc R . .
P1 P 0.48644(10) 0.59092(9) 0.80390(10) 0.0517(4) Uani 1 1 d U . .
F1 F 0.5398(3) 0.5666(2) 0.9159(3) 0.0783(11) Uani 1 1 d U A .
F2 F 0.4275(3) 0.6136(3) 0.6928(3) 0.0927(13) Uani 1 1 d U A .
F3 F 0.4058(8) 0.5246(7) 0.7931(10) 0.097(3) Uani 0.50 1 d PU A 1
F4 F 0.4221(12) 0.6539(8) 0.8230(10) 0.111(4) Uani 0.50 1 d PU A 1
F5 F 0.5746(13) 0.6492(10) 0.8085(16) 0.121(5) Uani 0.50 1 d PU A 1
F6 F 0.5534(11) 0.5183(10) 0.7805(13) 0.114(4) Uani 0.50 1 d PU A 1
F3A F 0.3800(8) 0.5693(10) 0.8200(7) 0.107(4) Uani 0.50 1 d PU A 2
F4A F 0.4664(8) 0.6791(7) 0.8480(9) 0.082(3) Uani 0.50 1 d PU A 2
F5A F 0.5809(9) 0.6222(9) 0.7946(16) 0.094(3) Uani 0.50 1 d PU A 2
F6A F 0.4989(15) 0.5055(8) 0.7695(12) 0.125(4) Uani 0.50 1 d PU A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O1 2.031(3) . ?
Ru1 O2 2.022(3) . ?
Ru1 N1 1.983(3) . ?
Ru1 N2 1.990(4) . ?
Ru1 N3 2.061(4) . ?
Ru1 N6 2.059(4) . ?
O1 C1 1.318(5) . ?
O2 C20 1.326(5) . ?
O3 C24 1.423(8) . ?
O3 C25 1.439(7) . ?
N1 C7 1.307(6) . ?
N1 C8 1.481(6) . ?
N2 C13 1.478(5) . ?
N2 C14 1.296(5) . ?
N3 H3 0.8800 . ?
N3 C21 1.313(6) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N4 C21 1.344(7) . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N5 C21 1.333(7) . ?
N6 H6 0.8800 . ?
N6 C22 1.302(6) . ?
N7 H7A 0.8800 . ?
N7 H7B 0.8800 . ?
N7 C22 1.346(6) . ?
N8 H8A 0.8800 . ?
N8 H8B 0.8800 . ?
N8 C22 1.341(7) . ?
C1 C2 1.403(6) . ?
C1 C6 1.434(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.372(7) . ?
C3 H3A 0.9500 . ?
C3 C4 1.398(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.358(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.424(6) . ?
C6 C7 1.430(7) . ?
C7 H7 0.9500 . ?
C8 H8 1.0000 . ?
C8 C9 1.508(6) . ?
C8 C13 1.544(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.540(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.505(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.540(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.510(6) . ?
C13 H13 1.0000 . ?
C14 H14 0.9500 . ?
C14 C15 1.438(6) . ?
C15 C16 1.422(6) . ?
C15 C20 1.419(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.374(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.420(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C24 1.537(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.483(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
P1 F1 1.589(3) . ?
P1 F2 1.582(4) . ?
P1 F3 1.553(9) . ?
P1 F4 1.476(13) . ?
P1 F5 1.562(14) . ?
P1 F6 1.642(14) . ?
P1 F3A 1.646(10) . ?
P1 F4A 1.662(11) . ?
P1 F5A 1.486(13) . ?
P1 F6A 1.534(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ru1 N3 87.05(14) . . ?
O1 Ru1 N6 92.52(14) . . ?
O2 Ru1 O1 88.41(13) . . ?
O2 Ru1 N3 91.45(14) . . ?
O2 Ru1 N6 89.87(14) . . ?
N1 Ru1 O1 94.19(13) . . ?
N1 Ru1 O2 177.40(14) . . ?
N1 Ru1 N2 83.05(14) . . ?
N1 Ru1 N3 88.79(14) . . ?
N1 Ru1 N6 89.91(15) . . ?
N2 Ru1 O1 177.19(12) . . ?
N2 Ru1 O2 94.35(13) . . ?
N2 Ru1 N3 93.43(15) . . ?
N2 Ru1 N6 86.93(15) . . ?
N6 Ru1 N3 178.60(14) . . ?
C1 O1 Ru1 122.7(3) . . ?
C20 O2 Ru1 122.2(3) . . ?
C24 O3 C25 112.8(5) . . ?
C7 N1 Ru1 124.6(3) . . ?
C7 N1 C8 122.5(4) . . ?
C8 N1 Ru1 112.7(3) . . ?
C13 N2 Ru1 112.8(2) . . ?
C14 N2 Ru1 123.6(3) . . ?
C14 N2 C13 123.6(4) . . ?
Ru1 N3 H3 115.6 . . ?
C21 N3 Ru1 128.8(3) . . ?
C21 N3 H3 115.6 . . ?
H4A N4 H4B 120.0 . . ?
C21 N4 H4A 120.0 . . ?
C21 N4 H4B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C21 N5 H5A 120.0 . . ?
C21 N5 H5B 120.0 . . ?
Ru1 N6 H6 114.8 . . ?
C22 N6 Ru1 130.4(3) . . ?
C22 N6 H6 114.8 . . ?
H7A N7 H7B 120.0 . . ?
C22 N7 H7A 120.0 . . ?
C22 N7 H7B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
C22 N8 H8A 120.0 . . ?
C22 N8 H8B 120.0 . . ?
O1 C1 C2 117.1(4) . . ?
O1 C1 C6 124.7(4) . . ?
C2 C1 C6 118.2(4) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.1(5) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3A 120.0 . . ?
C2 C3 C4 119.9(5) . . ?
C4 C3 H3A 120.0 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.1(5) . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 117.7(4) . . ?
C5 C6 C7 115.7(4) . . ?
C7 C6 C1 126.5(4) . . ?
N1 C7 C6 125.3(4) . . ?
N1 C7 H7 117.4 . . ?
C6 C7 H7 117.4 . . ?
N1 C8 H8 107.2 . . ?
N1 C8 C9 116.8(3) . . ?
N1 C8 C13 106.9(3) . . ?
C9 C8 H8 107.2 . . ?
C9 C8 C13 111.0(4) . . ?
C13 C8 H8 107.2 . . ?
C8 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
C8 C9 C10 109.5(3) . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 C9 111.3(4) . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C10 C11 C12 111.1(4) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 C11 109.3(4) . . ?
C13 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
N2 C13 C8 106.7(3) . . ?
N2 C13 C12 116.6(3) . . ?
N2 C13 H13 107.5 . . ?
C8 C13 H13 107.5 . . ?
C12 C13 C8 110.8(4) . . ?
C12 C13 H13 107.5 . . ?
N2 C14 H14 117.1 . . ?
N2 C14 C15 125.7(4) . . ?
C15 C14 H14 117.1 . . ?
C16 C15 C14 115.8(4) . . ?
C20 C15 C14 126.2(4) . . ?
C20 C15 C16 117.9(4) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 C15 122.8(5) . . ?
C17 C16 H16 118.6 . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.7(5) . . ?
C18 C17 H17 120.7 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(5) . . ?
C20 C19 H19 119.5 . . ?
O2 C20 C15 125.1(4) . . ?
O2 C20 C19 116.5(4) . . ?
C15 C20 C19 118.5(4) . . ?
N3 C21 N4 121.9(5) . . ?
N3 C21 N5 121.5(5) . . ?
N5 C21 N4 116.5(5) . . ?
N6 C22 N7 121.9(5) . . ?
N6 C22 N8 121.3(5) . . ?
N8 C22 N7 116.8(4) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
O3 C24 C23 112.3(6) . . ?
O3 C24 H24A 109.1 . . ?
O3 C24 H24B 109.1 . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
O3 C25 H25A 109.8 . . ?
O3 C25 H25B 109.8 . . ?
O3 C25 C26 109.5(5) . . ?
H25A C25 H25B 108.2 . . ?
C26 C25 H25A 109.8 . . ?
C26 C25 H25B 109.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
F1 P1 F6 85.8(7) . . ?
F1 P1 F3A 85.7(4) . . ?
F1 P1 F4A 84.8(4) . . ?
F2 P1 F1 176.8(3) . . ?
F2 P1 F6 95.5(7) . . ?
F2 P1 F3A 91.2(4) . . ?
F2 P1 F4A 95.0(4) . . ?
F3 P1 F1 89.4(5) . . ?
F3 P1 F2 87.8(5) . . ?
F3 P1 F5 172.3(10) . . ?
F3 P1 F6 85.4(8) . . ?
F3 P1 F3A 35.1(6) . . ?
F3 P1 F4A 116.2(7) . . ?
F4 P1 F1 95.0(5) . . ?
F4 P1 F2 83.6(6) . . ?
F4 P1 F3 92.2(8) . . ?
F4 P1 F5 95.3(10) . . ?
F4 P1 F6 177.4(9) . . ?
F4 P1 F3A 57.9(8) . . ?
F4 P1 F4A 26.2(7) . . ?
F4 P1 F5A 114.1(9) . . ?
F4 P1 F6A 149.9(10) . . ?
F5 P1 F1 91.8(8) . . ?
F5 P1 F2 91.2(8) . . ?
F5 P1 F6 87.1(9) . . ?
F5 P1 F3A 152.6(10) . . ?
F5 P1 F4A 71.5(9) . . ?
F6 P1 F3A 119.8(8) . . ?
F6 P1 F4A 156.4(7) . . ?
F3A P1 F4A 81.1(7) . . ?
F5A P1 F1 93.8(8) . . ?
F5A P1 F2 89.4(8) . . ?
F5A P1 F3 153.1(8) . . ?
F5A P1 F5 19.2(11) . . ?
F5A P1 F6 68.3(9) . . ?
F5A P1 F3A 171.8(8) . . ?
F5A P1 F4A 90.7(7) . . ?
F5A P1 F6A 94.6(10) . . ?
F6A P1 F1 91.9(6) . . ?
F6A P1 F2 88.0(7) . . ?
F6A P1 F3 58.6(8) . . ?
F6A P1 F5 113.7(11) . . ?
F6A P1 F6 27.5(8) . . ?
F6A P1 F3A 93.6(9) . . ?
F6A P1 F4A 174.0(9) . . ?

