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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_cbd056

_audit_creation_date             2013-09-04T18:33:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            turro1971
_chemical_formula_moiety         'C30 H30 N6 Ru, 2(F6 P)'
_chemical_formula_sum            'C30 H30 F12 N6 P2 Ru'
_chemical_formula_weight         865.61
_chemical_compound_source        'synthesis as described'

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

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
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                   10.2344(2)
_cell_length_b                   20.3040(4)
_cell_length_c                   17.4171(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.9200(10)
_cell_angle_gamma                90
_cell_volume                     3565.15(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    152(2)
_cell_measurement_reflns_used    8404
_cell_measurement_theta_min      1.018
_cell_measurement_theta_max      27.485
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1736
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'

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

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      152(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      0.0915943
_diffrn_orient_matrix_ub_12      -0.0179468
_diffrn_orient_matrix_ub_13      0.0160788
_diffrn_orient_matrix_ub_21      -0.0160989
_diffrn_orient_matrix_ub_22      -0.0320938
_diffrn_orient_matrix_ub_23      -0.0441741
_diffrn_orient_matrix_ub_31      0.0344045
_diffrn_orient_matrix_ub_32      0.0327618
_diffrn_orient_matrix_ub_33      -0.0344655
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_number            16099
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.554
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_ful 1
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_number_total             8170
_reflns_number_gt                6273
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(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.

 There was a disordered phenyl ring on one of the chelating ligands. The 
 difference map showed 4 Q peaks in an orientation around the ring that
 implied that there was a phenyl rotation along the C-N bond. The rings
 were modeled in two parts using the SAME command and EXYZ/EADP command 
 to stabilize the refinement. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0614P)²+4.1849P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8170
_refine_ls_number_parameters     497
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.064
_refine_ls_R_factor_gt           0.044
_refine_ls_wR_factor_ref         0.1219
_refine_ls_wR_factor_gt          0.1112
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.079

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.7109(3) 0.00892(17) 0.8252(2) 0.0395(7) Uani 0.796(7) d A 1
C2A C 0.6995(4) 0.0303(2) 0.9011(2) 0.0410(12) Uani 0.796(7) d A 1
H2A H 0.6215 0.0205 0.9216 0.049 Uiso 0.796(7) calc A 1
C3A C 0.8010(5) 0.0652(3) 0.9454(3) 0.0491(13) Uani 0.796(7) d A 1
H3A H 0.792 0.0803 0.9958 0.059 Uiso 0.796(7) calc A 1
C4A C 0.9181(4) 0.0784(2) 0.9159(3) 0.0701(13) Uani 0.796(7) d A 1
C5A C 0.9256(7) 0.0584(5) 0.8416(4) 0.084(3) Uani 0.796(7) d A 1
H5A H 1.0022 0.0691 0.8202 0.1 Uiso 0.796(7) calc A 1
C6A C 0.8237(6) 0.0228(3) 0.7965(3) 0.0622(18) Uani 0.796(7) d A 1
H6A H 0.8327 0.0083 0.7459 0.075 Uiso 0.796(7) calc A 1
C7A C 1.0302(6) 0.1154(4) 0.9652(4) 0.116(3) Uani 0.796(7) d A 1
H7A1 H 1.0987 0.1254 0.934 0.173 Uiso 0.796(7) calc A 1
H7A2 H 1.0683 0.0883 1.0101 0.173 Uiso 0.796(7) calc A 1
H7A3 H 0.9962 0.1565 0.9836 0.173 Uiso 0.796(7) calc A 1
C1B C 0.7109(3) 0.00892(17) 0.8252(2) 0.0395(7) Uani 0.204(7) d A 2
C2B C 0.778(2) -0.0184(9) 0.8909(10) 0.065(8) Uani 0.204(7) d A 2
H2B H 0.7558 -0.0615 0.9056 0.078 Uiso 0.204(7) calc A 2
C3B C 0.877(2) 0.0163(9) 0.9368(11) 0.075(8) Uani 0.204(7) d A 2
H3B H 0.9201 -0.0028 0.9843 0.09 Uiso 0.204(7) calc A 2
C4B C 0.9181(4) 0.0784(2) 0.9159(3) 0.0701(13) Uani 0.204(7) d A 2
C5B C 0.8713(19) 0.0967(10) 0.8371(9) 0.057(6) Uani 0.204(7) d A 2
H5B H 0.9123 0.1326 0.8156 0.068 Uiso 0.204(7) calc A 2
C6B C 0.7667(17) 0.0635(9) 0.7902(9) 0.046(5) Uani 0.204(7) d A 2
H6B H 0.7346 0.0765 0.738 0.055 Uiso 0.204(7) calc A 2
C7B C 1.0302(6) 0.1154(4) 0.9652(4) 0.116(3) Uani 0.204(7) d A 2
H7B1 H 1.0623 0.0903 1.0128 0.173 Uiso 0.204(7) calc A 2
H7B2 H 0.9983 0.1585 0.9791 0.173 Uiso 0.204(7) calc A 2
H7B3 H 1.1027 0.1214 0.9357 0.173 Uiso 0.204(7) calc A 2
C8 C 0.6147(3) -0.08117(16) 0.75067(18) 0.0367(7) Uani 1 d . .
H8 H 0.6971 -0.1037 0.7616 0.044 Uiso 1 calc . .
C9 C 0.5000(3) -0.11071(16) 0.70217(18) 0.0359(7) Uani 1 d . .
C10 C 0.4989(4) -0.17334(17) 0.6717(2) 0.0446(8) Uani 1 d . .
H10 H 0.577 -0.1995 0.6795 0.054 Uiso 1 calc . .
C11 C 0.3811(4) -0.19744(18) 0.6294(2) 0.0491(9) Uani 1 d . .
H11 H 0.3771 -0.2406 0.6081 0.059 Uiso 1 calc . .
C12 C 0.2701(4) -0.15780(19) 0.6189(2) 0.0481(9) Uani 1 d . .
H12 H 0.1887 -0.1735 0.5902 0.058 Uiso 1 calc . .
C13 C 0.2778(3) -0.09516(18) 0.6502(2) 0.0426(8) Uani 1 d . .
H13 H 0.2006 -0.0683 0.6426 0.051 Uiso 1 calc . .
C14 C 0.5268(4) 0.15934(17) 0.7878(2) 0.0444(8) Uani 1 d . .
H14 H 0.5641 0.1591 0.7414 0.053 Uiso 1 calc . .
C15 C 0.5460(4) 0.21418(18) 0.8356(2) 0.0520(9) Uani 1 d . .
H15 H 0.5962 0.2505 0.8223 0.062 Uiso 1 calc . .
C16 C 0.4916(4) 0.21547(19) 0.9026(2) 0.0550(10) Uani 1 d . .
H16 H 0.5039 0.2527 0.9362 0.066 Uiso 1 calc . .
C17 C 0.4186(4) 0.1618(2) 0.9205(2) 0.0565(10) Uani 1 d . .
H17 H 0.3789 0.162 0.9659 0.068 Uiso 1 calc . .
C18 C 0.4045(4) 0.10802(17) 0.8709(2) 0.0431(8) Uani 1 d . .
C19 C 0.3414(4) 0.04700(19) 0.8868(2) 0.0466(8) Uani 1 d . .
H19 H 0.2978 0.0425 0.9304 0.056 Uiso 1 calc . .
C20 C 0.2970(3) -0.06557(17) 0.85340(19) 0.0390(7) Uani 1 d . .
C21 C 0.1663(4) -0.0809(2) 0.8310(3) 0.0655(12) Uani 1 d . .
H21 H 0.1048 -0.0483 0.8084 0.079 Uiso 1 calc . .
C22 C 0.1239(4) -0.1452(2) 0.8417(3) 0.0664(12) Uani 1 d . .
H22 H 0.0328 -0.1559 0.8261 0.08 Uiso 1 calc . .
C23 C 0.2110(4) -0.19356(19) 0.8742(2) 0.0494(9) Uani 1 d . .
C24 C 0.3420(4) -0.17636(19) 0.8941(2) 0.0528(9) Uani 1 d . .
H24 H 0.4043 -0.2089 0.9155 0.063 Uiso 1 calc . .
C25 C 0.3862(4) -0.11337(19) 0.8840(2) 0.0492(9) Uani 1 d . .
H25 H 0.4777 -0.103 0.898 0.059 Uiso 1 calc . .
C26 C 0.1652(5) -0.2629(2) 0.8855(3) 0.0729(13) Uani 1 d . .
H26A H 0.1937 -0.2919 0.8465 0.109 Uiso 1 calc . .
H26B H 0.0683 -0.2637 0.8795 0.109 Uiso 1 calc . .
H26C H 0.204 -0.2782 0.9378 0.109 Uiso 1 calc . .
C27 C 0.5295(3) 0.06731(16) 0.59035(19) 0.0368(7) Uani 1 d . .
C28 C 0.5790(4) 0.08617(19) 0.5202(2) 0.0493(9) Uani 1 d . .
H28A H 0.6561 0.059 0.5149 0.074 Uiso 1 calc . .
H28B H 0.6051 0.1327 0.5236 0.074 Uiso 1 calc . .
H28C H 0.5093 0.0796 0.4747 0.074 Uiso 1 calc . .
C29 C 0.1410(4) 0.07871(17) 0.6636(2) 0.0422(8) Uani 1 d . .
C30 C 0.0148(4) 0.1066(2) 0.6257(3) 0.0592(11) Uani 1 d . .
H30A H 0.0188 0.1548 0.6294 0.089 Uiso 1 calc . .
H30B H -0.0567 0.0902 0.6514 0.089 Uiso 1 calc . .
H30C H -0.0024 0.0936 0.5707 0.089 Uiso 1 calc . .
F1 F -0.2691(3) -0.04139(15) 0.61173(16) 0.0829(9) Uani 1 d . .
F2 F -0.1622(5) -0.13283(19) 0.6523(2) 0.151(2) Uani 1 d . .
F3 F -0.2634(4) -0.1240(3) 0.5292(4) 0.195(3) Uani 1 d . .
F4 F -0.0489(3) -0.12992(17) 0.55593(19) 0.1028(11) Uani 1 d . .
F5 F -0.1581(5) -0.0369(2) 0.5151(2) 0.148(2) Uani 1 d . .
F6 F -0.0519(4) -0.0443(2) 0.6364(3) 0.1534(19) Uani 1 d . .
F7 F -0.3025(2) 0.28464(12) 0.68663(15) 0.0652(6) Uani 1 d . .
F8 F -0.3690(2) 0.25566(12) 0.55996(15) 0.0637(6) Uani 1 d . .
F9 F -0.2038(3) 0.32941(11) 0.59253(15) 0.0657(6) Uani 1 d . .
F10 F -0.1601(2) 0.22760(11) 0.55117(12) 0.0534(5) Uani 1 d . .
F11 F -0.0937(2) 0.25548(13) 0.67654(13) 0.0624(6) Uani 1 d . .
F12 F -0.2599(2) 0.18272(11) 0.64535(13) 0.0543(5) Uani 1 d . .
N1 N 0.6004(2) -0.02281(12) 0.77851(15) 0.0322(5) Uani 1 d . .
N2 N 0.3897(3) -0.07118(13) 0.69057(14) 0.0341(6) Uani 1 d . .
N3 N 0.4579(3) 0.10673(13) 0.80407(15) 0.0353(6) Uani 1 d . .
N4 N 0.3469(3) -0.00122(14) 0.83879(15) 0.0354(6) Uani 1 d . .
N5 N 0.4914(3) 0.05215(13) 0.64517(15) 0.0336(6) Uani 1 d . .
N6 N 0.2391(3) 0.05801(13) 0.69340(16) 0.0363(6) Uani 1 d . .
P1 P -0.15917(10) -0.08553(5) 0.58339(6) 0.0474(2) Uani 1 d . .
P2 P -0.23177(9) 0.25587(5) 0.61890(5) 0.0404(2) Uani 1 d . .
Ru1 Ru 0.42027(2) 0.02103(2) 0.74143(2) 0.03052(9) Uani 1 d . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A C6A 1.364(6) . ?
C1A C2A 1.415(5) . ?
C1A N1 1.428(4) . ?
C2A C3A 1.379(6) . ?
C2A H2A 0.95 . ?
C3A C4A 1.408(6) . ?
C3A H3A 0.95 . ?
C4A C5A 1.371(7) . ?
C4A C7A 1.509(6) . ?
C5A C6A 1.393(7) . ?
C5A H5A 0.95 . ?
C6A H6A 0.95 . ?
C7A H7A1 0.98 . ?
C7A H7A2 0.98 . ?
C7A H7A3 0.98 . ?
C2B C3B 1.376(16) . ?
C2B H2B 0.95 . ?
C3B H3B 0.95 . ?
C5B C6B 1.403(16) . ?
C5B H5B 0.95 . ?
C6B H6B 0.95 . ?
C8 N1 1.298(4) . ?
C8 C9 1.452(4) . ?
C8 H8 0.95 . ?
C9 N2 1.371(4) . ?
C9 C10 1.377(5) . ?
C10 C11 1.389(5) . ?
C10 H10 0.95 . ?
C11 C12 1.378(5) . ?
C11 H11 0.95 . ?
C12 C13 1.381(5) . ?
C12 H12 0.95 . ?
C13 N2 1.329(4) . ?
C13 H13 0.95 . ?
C14 N3 1.337(4) . ?
C14 C15 1.384(5) . ?
C14 H14 0.95 . ?
C15 C16 1.379(6) . ?
C15 H15 0.95 . ?
C16 C17 1.386(6) . ?
C16 H16 0.95 . ?
C17 C18 1.384(5) . ?
C17 H17 0.95 . ?
C18 N3 1.370(4) . ?
C18 C19 1.446(5) . ?
C19 N4 1.295(5) . ?
C19 H19 0.95 . ?
C20 C21 1.363(5) . ?
C20 C25 1.375(5) . ?
C20 N4 1.441(4) . ?
C21 C22 1.398(6) . ?
C21 H21 0.95 . ?
C22 C23 1.381(6) . ?
C22 H22 0.95 . ?
C23 C24 1.370(5) . ?
C23 C26 1.507(5) . ?
C24 C25 1.378(5) . ?
C24 H24 0.95 . ?
C25 H25 0.95 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 N5 1.134(4) . ?
C27 C28 1.452(5) . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 N6 1.128(4) . ?
C29 C30 1.460(5) . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
F1 P1 1.583(3) . ?
F2 P1 1.542(3) . ?
F3 P1 1.513(4) . ?
F4 P1 1.582(3) . ?
F5 P1 1.547(3) . ?
F6 P1 1.552(4) . ?
F7 P2 1.597(2) . ?
F8 P2 1.591(2) . ?
F9 P2 1.602(2) . ?
F10 P2 1.599(2) . ?
F11 P2 1.586(2) . ?
F12 P2 1.596(2) . ?
N1 Ru1 2.049(3) . ?
N2 Ru1 2.072(3) . ?
N3 Ru1 2.055(3) . ?
N4 Ru1 2.020(3) . ?
N5 Ru1 2.040(3) . ?
N6 Ru1 2.042(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6A C1A C2A 119.4(4) . . ?
C6A C1A N1 121.5(3) . . ?
C2A C1A N1 119.0(3) . . ?
C3A C2A C1A 120.3(4) . . ?
C3A C2A H2A 119.9 . . ?
C1A C2A H2A 119.9 . . ?
C2A C3A C4A 120.1(4) . . ?
C2A C3A H3A 120 . . ?
C4A C3A H3A 120 . . ?
C5A C4A C3A 118.5(4) . . ?
C5A C4A C7A 121.6(5) . . ?
C3A C4A C7A 119.9(4) . . ?
C4A C5A C6A 121.8(5) . . ?
C4A C5A H5A 119.1 . . ?
C6A C5A H5A 119.1 . . ?
C1A C6A C5A 120.0(5) . . ?
C1A C6A H6A 120 . . ?
C5A C6A H6A 120 . . ?
C4A C7A H7A1 109.5 . . ?
C4A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C4A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C3B C2B H2B 120 . . ?
C2B C3B H3B 118.8 . . ?
C6B C5B H5B 118.9 . . ?
C5B C6B H6B 121.8 . . ?
N1 C8 C9 117.6(3) . . ?
N1 C8 H8 121.2 . . ?
C9 C8 H8 121.2 . . ?
N2 C9 C10 122.1(3) . . ?
N2 C9 C8 114.0(3) . . ?
C10 C9 C8 123.9(3) . . ?
C9 C10 C11 118.6(3) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C12 C11 C10 119.0(3) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C11 C12 C13 119.7(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
N2 C13 C12 122.1(3) . . ?
N2 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
N3 C14 C15 122.7(3) . . ?
N3 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C16 C15 C14 119.3(4) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 119.2(4) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 118.8(4) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
N3 C18 C17 122.1(3) . . ?
N3 C18 C19 113.8(3) . . ?
C17 C18 C19 124.0(3) . . ?
N4 C19 C18 117.0(3) . . ?
N4 C19 H19 121.5 . . ?
C18 C19 H19 121.5 . . ?
C21 C20 C25 120.2(3) . . ?
C21 C20 N4 121.1(3) . . ?
C25 C20 N4 118.4(3) . . ?
C20 C21 C22 119.1(4) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 121.7(4) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C22 117.2(4) . . ?
C24 C23 C26 121.2(4) . . ?
C22 C23 C26 121.6(4) . . ?
C23 C24 C25 122.2(4) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C20 C25 C24 119.6(3) . . ?
C20 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C27 C28 179.5(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N6 C29 C30 179.0(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C8 N1 C1A 119.7(3) . . ?
C8 N1 Ru1 115.6(2) . . ?
C1A N1 Ru1 124.4(2) . . ?
C13 N2 C9 118.4(3) . . ?
C13 N2 Ru1 127.6(2) . . ?
C9 N2 Ru1 114.0(2) . . ?
C14 N3 C18 117.9(3) . . ?
C14 N3 Ru1 128.4(2) . . ?
C18 N3 Ru1 113.7(2) . . ?
C19 N4 C20 121.0(3) . . ?
C19 N4 Ru1 115.9(2) . . ?
C20 N4 Ru1 123.0(2) . . ?
C27 N5 Ru1 177.5(3) . . ?
C29 N6 Ru1 176.7(3) . . ?
F3 P1 F2 93.3(4) . . ?
F3 P1 F5 87.0(4) . . ?
F2 P1 F5 178.62(19) . . ?
F3 P1 F6 177.9(4) . . ?
F2 P1 F6 88.8(3) . . ?
F5 P1 F6 90.9(3) . . ?
F3 P1 F4 88.9(2) . . ?
F2 P1 F4 89.51(17) . . ?
F5 P1 F4 91.84(18) . . ?
F6 P1 F4 91.1(2) . . ?
F3 P1 F1 91.4(2) . . ?
F2 P1 F1 89.95(17) . . ?
F5 P1 F1 88.70(17) . . ?
F6 P1 F1 88.7(2) . . ?
F4 P1 F1 179.42(17) . . ?
F11 P2 F8 179.00(15) . . ?
F11 P2 F12 89.87(13) . . ?
F8 P2 F12 90.05(13) . . ?
F11 P2 F7 90.11(13) . . ?
F8 P2 F7 90.88(14) . . ?
F12 P2 F7 90.01(13) . . ?
F11 P2 F10 89.61(12) . . ?
F8 P2 F10 89.39(13) . . ?
F12 P2 F10 90.42(12) . . ?
F7 P2 F10 179.49(14) . . ?
F11 P2 F9 90.15(14) . . ?
F8 P2 F9 89.93(14) . . ?
F12 P2 F9 179.83(15) . . ?
F7 P2 F9 89.82(14) . . ?
F10 P2 F9 89.75(13) . . ?
N4 Ru1 N5 174.86(10) . . ?
N4 Ru1 N6 89.05(11) . . ?
N5 Ru1 N6 88.67(10) . . ?
N4 Ru1 N1 94.74(10) . . ?
N5 Ru1 N1 87.98(10) . . ?
N6 Ru1 N1 173.42(10) . . ?
N4 Ru1 N3 78.85(11) . . ?
N5 Ru1 N3 96.50(10) . . ?
N6 Ru1 N3 88.86(11) . . ?
N1 Ru1 N3 97.14(10) . . ?
N4 Ru1 N2 96.10(11) . . ?
N5 Ru1 N2 88.71(10) . . ?
N6 Ru1 N2 95.60(11) . . ?
N1 Ru1 N2 78.67(10) . . ?
N3 Ru1 N2 173.23(10) . . ?
_database_code_depnum_ccdc_archive 'CCDC 1011311'
#######################################################################
#
#                 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_CBD059

_audit_creation_date             2013-10-15T11:44:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C30 H30 F12 N6 P2 Ru'
_chemical_formula_weight         865.61

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

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

_cell_length_a                   10.9107(3)
_cell_length_b                   15.4227(4)
_cell_length_c                   23.2585(6)
_cell_angle_alpha                103.4920(10)
_cell_angle_beta                 102.4470(10)
_cell_angle_gamma                98.5670(10)
_cell_volume                     3633.56(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    152(2)
_cell_measurement_reflns_used    16622
_cell_measurement_theta_min      1.02
_cell_measurement_theta_max      27.48
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1736
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'

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

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      152(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      0.030714
_diffrn_orient_matrix_ub_12      -0.056142
_diffrn_orient_matrix_ub_13      -0.016831
_diffrn_orient_matrix_ub_21      0.058421
_diffrn_orient_matrix_ub_22      0.00776
_diffrn_orient_matrix_ub_23      0.041203
_diffrn_orient_matrix_ub_31      -0.069698
_diffrn_orient_matrix_ub_32      -0.037942
_diffrn_orient_matrix_ub_33      0.010712
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_number            32789
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.389
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_number_total             16697
_reflns_number_gt                11638
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_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)+(0.0866P)²+0.7597P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         16697
_refine_ls_number_parameters     927
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1546
_refine_ls_wR_factor_gt          0.1424
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.102

#----------------------------------------------------------------------------#
#                   PLATON/Squeeze                                           #
#----------------------------------------------------------------------------#

loop_
_platon_squeeze_void_nr
1
_platon_squeeze_void_average_x   0.000
_platon_squeeze_void_average_y   0.500
_platon_squeeze_void_average_z   1.000
_platon_squeeze_void_volume      259
_platon_squeeze_void_count_electrons 69
_platon_squeeze_void_content     Acetonitrile

_platon_squeeze_details          
;
 Several residual "Q" peaks remained in the difference map after final 
 refinement that could not be modeled as solvent. The PLATON squeeze 
 program was utilized to remove the residual electron density. The program
 removed 70 electrons from the solvent accessible void which likely correlates 
 to disordered acetonitrile which was used in crystalization. 
;

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9850(4) 0.2302(3) 0.3734(2) 0.0536(11) Uani 1 d . .
H1A H 0.9458 0.2756 0.3959 0.08 Uiso 1 calc . .
H1B H 0.9564 0.2241 0.3295 0.08 Uiso 1 calc . .
H1C H 1.0787 0.2498 0.3872 0.08 Uiso 1 calc . .
C2 C 0.9455(4) 0.1403(3) 0.38526(17) 0.0380(9) Uani 1 d . .
C3 C 1.0322(3) 0.0835(3) 0.39495(17) 0.0361(8) Uani 1 d . .
H3 H 1.1181 0.1022 0.3933 0.043 Uiso 1 calc . .
C4 C 0.9970(3) 0.0023(2) 0.40667(16) 0.0327(8) Uani 1 d . .
H4 H 1.058 -0.0349 0.4129 0.039 Uiso 1 calc . .
C5 C 0.8720(3) -0.0266(2) 0.40949(16) 0.0312(8) Uani 1 d . .
C6 C 0.7825(3) 0.0267(3) 0.39858(17) 0.0363(9) Uani 1 d . .
H6 H 0.6963 0.0066 0.3991 0.044 Uiso 1 calc . .
C7 C 0.8196(4) 0.1094(3) 0.38688(18) 0.0399(9) Uani 1 d . .
H7 H 0.758 0.1458 0.3798 0.048 Uiso 1 calc . .
C8 C 0.7665(3) -0.1170(3) 0.46009(17) 0.0350(8) Uani 1 d . .
H8 H 0.736 -0.0658 0.4787 0.042 Uiso 1 calc . .
C9 C 0.7356(3) -0.2036(3) 0.47277(17) 0.0351(8) Uani 1 d . .
C10 C 0.6581(4) -0.2197(3) 0.51146(18) 0.0439(10) Uani 1 d . .
H10 H 0.6188 -0.1734 0.5297 0.053 Uiso 1 calc . .
C11 C 0.6397(4) -0.3040(3) 0.5228(2) 0.0493(11) Uani 1 d . .
H11 H 0.5849 -0.3172 0.5477 0.059 Uiso 1 calc . .
C12 C 0.7011(5) -0.3682(3) 0.4977(2) 0.0548(12) Uani 1 d . .
H12 H 0.6917 -0.4258 0.5062 0.066 Uiso 1 calc . .
C13 C 0.7779(4) -0.3488(3) 0.45940(18) 0.0446(10) Uani 1 d . .
H13 H 0.8205 -0.3938 0.4423 0.053 Uiso 1 calc . .
C14 C 1.3581(6) -0.5049(4) 0.3704(3) 0.091(2) Uani 1 d . .
H14A H 1.3411 -0.5651 0.3777 0.136 Uiso 1 calc . .
H14B H 1.425 -0.4633 0.405 0.136 Uiso 1 calc . .
H14C H 1.3869 -0.5104 0.3328 0.136 Uiso 1 calc . .
C15 C 1.2361(4) -0.4677(3) 0.3634(2) 0.0558(12) Uani 1 d . .
C16 C 1.2338(4) -0.3865(3) 0.3505(2) 0.0463(10) Uani 1 d . .
H16 H 1.3095 -0.3528 0.3458 0.056 Uiso 1 calc . .
C17 C 1.1214(4) -0.3513(3) 0.34397(18) 0.0406(9) Uani 1 d . .
H17 H 1.122 -0.2936 0.3361 0.049 Uiso 1 calc . .
C18 C 1.0103(4) -0.4013(2) 0.34910(17) 0.0351(8) Uani 1 d . .
C19 C 1.0105(4) -0.4848(3) 0.3615(2) 0.0523(11) Uani 1 d . .
H19 H 0.9347 -0.5192 0.3656 0.063 Uiso 1 calc . .
C20 C 1.1219(5) -0.5173(3) 0.3678(3) 0.0640(14) Uani 1 d . .
H20 H 1.1213 -0.5753 0.3753 0.077 Uiso 1 calc . .
C21 C 0.7907(4) -0.4162(3) 0.30436(19) 0.0414(10) Uani 1 d . .
H21 H 0.7861 -0.479 0.2864 0.05 Uiso 1 calc . .
C22 C 0.6800(4) -0.3757(3) 0.29186(18) 0.0382(9) Uani 1 d . .
C23 C 0.5649(4) -0.4218(3) 0.2506(2) 0.0524(11) Uani 1 d . .
H23 H 0.5519 -0.4851 0.231 0.063 Uiso 1 calc . .
C24 C 0.4688(4) -0.3746(3) 0.2382(2) 0.0563(12) Uani 1 d . .
H24 H 0.3892 -0.4048 0.2095 0.068 Uiso 1 calc . .
C25 C 0.4893(4) -0.2832(3) 0.2679(2) 0.0485(10) Uani 1 d . .
H25 H 0.424 -0.2498 0.2603 0.058 Uiso 1 calc . .
C26 C 0.6056(4) -0.2413(3) 0.30868(18) 0.0412(9) Uani 1 d . .
H26 H 0.6189 -0.1783 0.329 0.049 Uiso 1 calc . .
C27 C 1.1661(4) -0.1924(3) 0.46123(17) 0.0367(9) Uani 1 d . .
C28 C 1.3025(4) -0.1859(3) 0.4870(2) 0.0540(12) Uani 1 d . .
H28A H 1.3131 -0.2241 0.5152 0.081 Uiso 1 calc . .
H28B H 1.3435 -0.1223 0.5091 0.081 Uiso 1 calc . .
H28C H 1.3426 -0.2069 0.4539 0.081 Uiso 1 calc . .
C29 C 0.9777(4) -0.1554(3) 0.28269(18) 0.0368(9) Uani 1 d . .
C30 C 1.0181(5) -0.1132(4) 0.2381(2) 0.0613(13) Uani 1 d . .
H30A H 1.0284 -0.0469 0.2526 0.092 Uiso 1 calc . .
H30B H 0.9531 -0.1364 0.1987 0.092 Uiso 1 calc . .
H30C H 1.1001 -0.1279 0.2328 0.092 Uiso 1 calc . .
C31 C 0.0586(6) 0.6369(3) 0.1834(3) 0.0694(15) Uani 1 d . .
H31A H -0.0095 0.6718 0.1817 0.104 Uiso 1 calc . .
H31B H 0.0926 0.635 0.1475 0.104 Uiso 1 calc . .
H31C H 0.1277 0.6662 0.2207 0.104 Uiso 1 calc . .
C32 C 0.0047(5) 0.5410(3) 0.1836(2) 0.0501(11) Uani 1 d . .
C33 C -0.1267(5) 0.5085(3) 0.1710(2) 0.0544(12) Uani 1 d . .
H33 H -0.1834 0.5478 0.1627 0.065 Uiso 1 calc . .
C34 C -0.1771(4) 0.4198(3) 0.1702(2) 0.0453(10) Uani 1 d . .
H34 H -0.2672 0.3986 0.1616 0.054 Uiso 1 calc . .
C35 C -0.0935(4) 0.3629(3) 0.18233(17) 0.0363(8) Uani 1 d . .
C36 C 0.0375(4) 0.3931(3) 0.19437(19) 0.0424(9) Uani 1 d . .
H36 H 0.094 0.3532 0.2014 0.051 Uiso 1 calc . .
C37 C 0.0853(4) 0.4818(3) 0.1960(2) 0.0479(10) Uani 1 d . .
H37 H 0.1756 0.5032 0.206 0.058 Uiso 1 calc . .
C38 C -0.2224(4) 0.2562(3) 0.21356(18) 0.0396(9) Uani 1 d . .
H38 H -0.2516 0.305 0.236 0.048 Uiso 1 calc . .
C39 C -0.2674(4) 0.1623(3) 0.21308(17) 0.0374(9) Uani 1 d . .
C40 C -0.3543(4) 0.1363(3) 0.24476(19) 0.0471(10) Uani 1 d . .
H40 H -0.3919 0.1802 0.2669 0.057 Uiso 1 calc . .
C41 C -0.3850(4) 0.0462(3) 0.24361(19) 0.0490(11) Uani 1 d . .
H41 H -0.4446 0.0269 0.2648 0.059 Uiso 1 calc . .
C42 C -0.3284(4) -0.0157(3) 0.21154(19) 0.0468(10) Uani 1 d . .
H42 H -0.3472 -0.0781 0.2111 0.056 Uiso 1 calc . .
C43 C -0.2441(4) 0.0134(3) 0.18002(18) 0.0404(9) Uani 1 d . .
H43 H -0.2066 -0.03 0.1575 0.048 Uiso 1 calc . .
C44 C 0.3064(5) -0.1653(3) 0.1512(2) 0.0619(13) Uani 1 d . .
H44A H 0.3759 -0.1577 0.131 0.093 Uiso 1 calc . .
H44B H 0.2673 -0.2302 0.1412 0.093 Uiso 1 calc . .
H44C H 0.3412 -0.141 0.1956 0.093 Uiso 1 calc . .
C45 C 0.2068(4) -0.1147(3) 0.1293(2) 0.0485(10) Uani 1 d . .
C46 C 0.0824(4) -0.1601(3) 0.10005(19) 0.0471(10) Uani 1 d . .
H46 H 0.0617 -0.2246 0.0917 0.057 Uiso 1 calc . .
C47 C -0.0144(4) -0.1143(3) 0.08226(18) 0.0431(9) Uani 1 d . .
H47 H -0.0999 -0.1472 0.0627 0.052 Uiso 1 calc . .
C48 C 0.0161(4) -0.0199(3) 0.09367(18) 0.0392(9) Uani 1 d . .
C49 C 0.1413(4) 0.0277(3) 0.1218(2) 0.0490(11) Uani 1 d . .
H49 H 0.1629 0.0919 0.129 0.059 Uiso 1 calc . .
C50 C 0.2352(4) -0.0205(3) 0.1394(2) 0.0526(11) Uani 1 d . .
H50 H 0.3209 0.012 0.1589 0.063 Uiso 1 calc . .
C51 C -0.1724(4) -0.0048(3) 0.03042(18) 0.0429(9) Uani 1 d . .
H51 H -0.1762 -0.0627 0.0038 0.051 Uiso 1 calc . .
C52 C -0.2704(4) 0.0475(3) 0.01697(18) 0.0437(10) Uani 1 d . .
C53 C -0.3730(4) 0.0190(3) -0.0348(2) 0.0551(12) Uani 1 d . .
H53 H -0.3863 -0.0393 -0.0628 0.066 Uiso 1 calc . .
C54 C -0.4555(4) 0.0765(4) -0.0451(2) 0.0594(13) Uani 1 d . .
H54 H -0.5263 0.0583 -0.0803 0.071 Uiso 1 calc . .
C55 C -0.4340(4) 0.1613(4) -0.0034(2) 0.0589(12) Uani 1 d . .
H55 H -0.4889 0.2025 -0.0098 0.071 Uiso 1 calc . .
C56 C -0.3314(4) 0.1845(3) 0.04760(19) 0.0479(10) Uani 1 d . .
H56 H -0.3169 0.2426 0.0761 0.057 Uiso 1 calc . .
C57 C 0.0573(4) 0.2708(3) 0.06553(19) 0.0462(10) Uani 1 d . .
C58 C 0.1219(5) 0.3346(4) 0.0394(2) 0.0676(14) Uani 1 d . .
H58A H 0.1601 0.3925 0.0709 0.101 Uiso 1 calc . .
H58B H 0.0599 0.345 0.0057 0.101 Uiso 1 calc . .
H58C H 0.1895 0.3095 0.0238 0.101 Uiso 1 calc . .
C59 C 0.1460(4) 0.1832(3) 0.24458(19) 0.0429(9) Uani 1 d . .
C60 C 0.2623(4) 0.1955(4) 0.2927(2) 0.0652(14) Uani 1 d . .
H60A H 0.2811 0.1358 0.2944 0.098 Uiso 1 calc . .
H60B H 0.2499 0.2271 0.3322 0.098 Uiso 1 calc . .
H60C H 0.3341 0.232 0.2841 0.098 Uiso 1 calc . .
F1 F 0.4415(3) 0.93121(19) 0.31402(13) 0.0775(9) Uani 1 d . .
F2 F 0.2759(3) 0.9991(2) 0.33039(18) 0.0935(11) Uani 1 d . .
F3 F 0.4720(3) 1.05526(19) 0.39056(16) 0.0777(9) Uani 1 d . .
F4 F 0.3153(3) 0.9828(2) 0.42475(15) 0.0876(10) Uani 1 d . .
F5 F 0.4795(3) 0.9171(2) 0.40819(14) 0.0735(8) Uani 1 d . .
F6 F 0.2830(3) 0.86117(18) 0.34580(14) 0.0704(8) Uani 1 d . .
F7 F 0.4856(5) 0.3289(3) 0.1068(2) 0.1417(19) Uani 1 d . .
F8 F 0.3106(3) 0.2166(2) 0.08559(15) 0.0884(10) Uani 1 d . .
F9 F 0.5028(4) 0.2060(3) 0.13504(18) 0.1157(14) Uani 1 d . .
F10 F 0.3574(5) 0.2199(4) 0.1842(2) 0.206(3) Uani 1 d . .
F11 F 0.5223(3) 0.3362(2) 0.20691(15) 0.0865(10) Uani 1 d . .
F12 F 0.3348(5) 0.3506(4) 0.1570(3) 0.208(3) Uani 1 d . .
F13 F 0.6447(4) 0.4609(2) 0.36814(17) 0.0919(10) Uani 1 d . .
F14 F 0.6017(3) 0.4069(2) 0.44539(17) 0.0950(12) Uani 1 d . .
F15 F 0.6977(7) 0.2943(3) 0.4159(3) 0.190(3) Uani 1 d . .
F16 F 0.7397(3) 0.3445(2) 0.34054(14) 0.0806(9) Uani 1 d . .
F17 F 0.8020(3) 0.4398(2) 0.43574(15) 0.0879(10) Uani 1 d . .
F18 F 0.5383(4) 0.3195(3) 0.3491(2) 0.142(2) Uani 1 d . .
F19 F 0.4646(3) 0.2647(2) 0.88051(16) 0.0777(9) Uani 1 d . .
F20 F 0.3584(3) 0.3777(2) 0.87587(17) 0.0878(10) Uani 1 d . .
F21 F 0.3880(3) 0.3241(2) 0.95888(13) 0.0805(9) Uani 1 d . .
F22 F 0.1919(3) 0.2964(2) 0.89626(17) 0.0877(10) Uani 1 d . .
F23 F 0.2689(3) 0.2342(3) 0.81738(15) 0.1144(14) Uani 1 d . .
F24 F 0.3002(3) 0.18290(19) 0.89989(16) 0.0788(9) Uani 1 d . .
N1 N 0.8372(3) -0.1115(2) 0.42258(13) 0.0299(6) Uani 1 d . .
N2 N 0.7931(3) -0.2687(2) 0.44620(14) 0.0351(7) Uani 1 d . .
N3 N 0.7016(3) -0.2848(2) 0.32138(14) 0.0329(7) Uani 1 d . .
N4 N 0.8958(3) -0.3644(2) 0.34072(14) 0.0338(7) Uani 1 d . .
N5 N 1.0611(3) -0.2008(2) 0.43849(14) 0.0329(7) Uani 1 d . .
N6 N 0.9460(3) -0.1873(2) 0.31741(14) 0.0315(7) Uani 1 d . .
N7 N -0.1414(3) 0.2702(2) 0.18230(14) 0.0346(7) Uani 1 d . .
N8 N -0.2134(3) 0.1010(2) 0.18015(14) 0.0348(7) Uani 1 d . .
N9 N -0.0806(3) 0.0298(2) 0.07945(14) 0.0364(7) Uani 1 d . .
N10 N -0.2511(3) 0.1295(2) 0.05894(14) 0.0385(7) Uani 1 d . .
N11 N 0.0082(3) 0.2245(2) 0.08901(15) 0.0396(8) Uani 1 d . .
N12 N 0.0580(3) 0.1722(2) 0.20463(15) 0.0370(7) Uani 1 d . .
P1 P 0.37723(9) 0.95750(7) 0.36874(5) 0.0401(2) Uani 1 d . .
P2 P 0.41553(12) 0.27816(10) 0.14674(7) 0.0634(4) Uani 1 d . .
P3 P 0.66822(13) 0.37505(9) 0.39199(7) 0.0575(3) Uani 1 d . .
P4 P 0.32920(11) 0.28045(8) 0.88735(6) 0.0484(3) Uani 1 d . .
Ru1 Ru 0.87897(3) -0.23400(2) 0.38202(2) 0.02839(9) Uani 1 d . .
Ru2 Ru -0.09672(3) 0.15496(2) 0.13303(2) 0.03299(10) Uani 1 d . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.494(6) . ?
C1 H1A 0.98 . ?
C1 H1B 0.98 . ?
C1 H1C 0.98 . ?
C2 C7 1.397(5) . ?
C2 C3 1.401(5) . ?
C3 C4 1.361(5) . ?
C3 H3 0.95 . ?
C4 C5 1.391(5) . ?
C4 H4 0.95 . ?
C5 C6 1.386(5) . ?
C5 N1 1.427(5) . ?
C6 C7 1.386(5) . ?
C6 H6 0.95 . ?
C7 H7 0.95 . ?
C8 N1 1.292(4) . ?
C8 C9 1.440(5) . ?
C8 H8 0.95 . ?
C9 N2 1.360(5) . ?
C9 C10 1.399(5) . ?
C10 C11 1.379(6) . ?
C10 H10 0.95 . ?
C11 C12 1.367(6) . ?
C11 H11 0.95 . ?
C12 C13 1.398(6) . ?
C12 H12 0.95 . ?
C13 N2 1.337(5) . ?
C13 H13 0.95 . ?
C14 C15 1.518(6) . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C16 1.357(6) . ?
C15 C20 1.398(6) . ?
C16 C17 1.406(5) . ?
C16 H16 0.95 . ?
C17 C18 1.380(5) . ?
C17 H17 0.95 . ?
C18 C19 1.384(5) . ?
C18 N4 1.443(5) . ?
C19 C20 1.374(6) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
C21 N4 1.290(5) . ?
C21 C22 1.446(6) . ?
C21 H21 0.95 . ?
C22 N3 1.370(5) . ?
C22 C23 1.378(6) . ?
C23 C24 1.382(7) . ?
C23 H23 0.95 . ?
C24 C25 1.378(6) . ?
C24 H24 0.95 . ?
C25 C26 1.369(5) . ?
C25 H25 0.95 . ?
C26 N3 1.342(5) . ?
C26 H26 0.95 . ?
C27 N5 1.127(5) . ?
C27 C28 1.459(5) . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 N6 1.127(5) . ?
C29 C30 1.457(6) . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 C32 1.510(6) . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 C33 1.388(6) . ?
C32 C37 1.394(6) . ?
C33 C34 1.391(6) . ?
C33 H33 0.95 . ?
C34 C35 1.387(5) . ?
C34 H34 0.95 . ?
C35 C36 1.381(5) . ?
C35 N7 1.446(5) . ?
C36 C37 1.377(6) . ?
C36 H36 0.95 . ?
C37 H37 0.95 . ?
C38 N7 1.284(5) . ?
C38 C39 1.455(5) . ?
C38 H38 0.95 . ?
C39 N8 1.359(5) . ?
C39 C40 1.389(5) . ?
C40 C41 1.372(6) . ?
C40 H40 0.95 . ?
C41 C42 1.375(6) . ?
C41 H41 0.95 . ?
C42 C43 1.381(5) . ?
C42 H42 0.95 . ?
C43 N8 1.342(5) . ?
C43 H43 0.95 . ?
C44 C45 1.500(6) . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 C46 1.375(6) . ?
C45 C50 1.391(6) . ?
C46 C47 1.398(6) . ?
C46 H46 0.95 . ?
C47 C48 1.392(6) . ?
C47 H47 0.95 . ?
C48 C49 1.387(6) . ?
C48 N9 1.421(5) . ?
C49 C50 1.400(6) . ?
C49 H49 0.95 . ?
C50 H50 0.95 . ?
C51 N9 1.286(5) . ?
C51 C52 1.457(6) . ?
C51 H51 0.95 . ?
C52 N10 1.360(5) . ?
C52 C53 1.386(6) . ?
C53 C54 1.377(6) . ?
C53 H53 0.95 . ?
C54 C55 1.388(7) . ?
C54 H54 0.95 . ?
C55 C56 1.377(6) . ?
C55 H55 0.95 . ?
C56 N10 1.336(5) . ?
C56 H56 0.95 . ?
C57 N11 1.136(5) . ?
C57 C58 1.447(6) . ?
C58 H58A 0.98 . ?
C58 H58B 0.98 . ?
C58 H58C 0.98 . ?
C59 N12 1.144(5) . ?
C59 C60 1.454(6) . ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?
F1 P1 1.583(3) . ?
F2 P1 1.575(3) . ?
F3 P1 1.598(3) . ?
F4 P1 1.589(3) . ?
F5 P1 1.583(3) . ?
F6 P1 1.577(3) . ?
F7 P2 1.590(4) . ?
F8 P2 1.606(3) . ?
F9 P2 1.583(4) . ?
F10 P2 1.551(5) . ?
F11 P2 1.587(3) . ?
F12 P2 1.530(4) . ?
F13 P3 1.584(3) . ?
F14 P3 1.588(3) . ?
F15 P3 1.527(4) . ?
F16 P3 1.585(3) . ?
F17 P3 1.617(3) . ?
F18 P3 1.540(4) . ?
F19 P4 1.567(3) . ?
F20 P4 1.582(3) . ?
F21 P4 1.588(3) . ?
F22 P4 1.602(3) . ?
F23 P4 1.564(3) . ?
F24 P4 1.597(3) . ?
N1 Ru1 2.069(3) . ?
N2 Ru1 2.054(3) . ?
N3 Ru1 2.051(3) . ?
N4 Ru1 2.070(3) . ?
N5 Ru1 2.048(3) . ?
N6 Ru1 2.033(3) . ?
N7 Ru2 2.064(3) . ?
N8 Ru2 2.056(3) . ?
N9 Ru2 2.094(3) . ?
N10 Ru2 2.049(3) . ?
N11 Ru2 2.040(3) . ?
N12 Ru2 2.035(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 C3 117.2(4) . . ?
C7 C2 C1 121.1(4) . . ?
C3 C2 C1 121.7(3) . . ?
C4 C3 C2 121.9(3) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 N1 121.0(3) . . ?
C4 C5 N1 119.4(3) . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C2 121.5(4) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
N1 C8 C9 117.7(3) . . ?
N1 C8 H8 121.2 . . ?
C9 C8 H8 121.2 . . ?
N2 C9 C10 121.6(4) . . ?
N2 C9 C8 114.5(3) . . ?
C10 C9 C8 123.8(4) . . ?
C11 C10 C9 119.0(4) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C12 C11 C10 119.2(4) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 119.7(4) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
N2 C13 C12 121.8(4) . . ?
N2 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 117.9(4) . . ?
C16 C15 C14 120.7(4) . . ?
C20 C15 C14 121.3(4) . . ?
C15 C16 C17 121.2(4) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 119.5(4) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 120.0(4) . . ?
C17 C18 N4 118.2(3) . . ?
C19 C18 N4 121.8(3) . . ?
C20 C19 C18 119.1(4) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C19 C20 C15 122.1(4) . . ?
C19 C20 H20 118.9 . . ?
C15 C20 H20 118.9 . . ?
N4 C21 C22 117.9(3) . . ?
N4 C21 H21 121.1 . . ?
C22 C21 H21 121.1 . . ?
N3 C22 C23 122.1(4) . . ?
N3 C22 C21 114.2(3) . . ?
C23 C22 C21 123.6(4) . . ?
C22 C23 C24 118.9(4) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C25 C24 C23 119.5(4) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C26 C25 C24 118.8(4) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
N3 C26 C25 123.4(4) . . ?
N3 C26 H26 118.3 . . ?
C25 C26 H26 118.3 . . ?
N5 C27 C28 176.1(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N6 C29 C30 179.3(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 117.7(4) . . ?
C33 C32 C31 121.2(4) . . ?
C37 C32 C31 121.1(4) . . ?
C32 C33 C34 121.5(4) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C35 C34 C33 118.9(4) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C36 C35 C34 120.8(4) . . ?
C36 C35 N7 118.3(3) . . ?
C34 C35 N7 120.9(3) . . ?
C37 C36 C35 119.3(4) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C36 C37 C32 121.8(4) . . ?
C36 C37 H37 119.1 . . ?
C32 C37 H37 119.1 . . ?
N7 C38 C39 117.1(3) . . ?
N7 C38 H38 121.4 . . ?
C39 C38 H38 121.4 . . ?
N8 C39 C40 122.1(4) . . ?
N8 C39 C38 114.0(3) . . ?
C40 C39 C38 123.9(4) . . ?
C41 C40 C39 118.9(4) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
C40 C41 C42 119.3(4) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C41 C42 C43 119.5(4) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
N8 C43 C42 122.3(4) . . ?
N8 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C50 117.7(4) . . ?
C46 C45 C44 120.7(4) . . ?
C50 C45 C44 121.6(4) . . ?
C45 C46 C47 122.1(4) . . ?
C45 C46 H46 118.9 . . ?
C47 C46 H46 118.9 . . ?
C48 C47 C46 119.1(4) . . ?
C48 C47 H47 120.5 . . ?
C46 C47 H47 120.5 . . ?
C49 C48 C47 120.2(4) . . ?
C49 C48 N9 118.8(4) . . ?
C47 C48 N9 120.9(4) . . ?
C48 C49 C50 118.9(4) . . ?
C48 C49 H49 120.5 . . ?
C50 C49 H49 120.5 . . ?
C45 C50 C49 121.9(4) . . ?
C45 C50 H50 119 . . ?
C49 C50 H50 119 . . ?
N9 C51 C52 117.9(4) . . ?
N9 C51 H51 121 . . ?
C52 C51 H51 121 . . ?
N10 C52 C53 121.9(4) . . ?
N10 C52 C51 114.2(4) . . ?
C53 C52 C51 123.9(4) . . ?
C54 C53 C52 119.1(4) . . ?
C54 C53 H53 120.5 . . ?
C52 C53 H53 120.5 . . ?
C53 C54 C55 119.2(4) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
C56 C55 C54 118.5(4) . . ?
C56 C55 H55 120.7 . . ?
C54 C55 H55 120.7 . . ?
N10 C56 C55 123.3(4) . . ?
N10 C56 H56 118.4 . . ?
C55 C56 H56 118.4 . . ?
N11 C57 C58 176.2(5) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N12 C59 C60 176.6(5) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C8 N1 C5 119.5(3) . . ?
C8 N1 Ru1 114.3(3) . . ?
C5 N1 Ru1 126.0(2) . . ?
C13 N2 C9 118.6(3) . . ?
C13 N2 Ru1 127.5(3) . . ?
C9 N2 Ru1 113.6(2) . . ?
C26 N3 C22 117.4(3) . . ?
C26 N3 Ru1 128.6(3) . . ?
C22 N3 Ru1 114.1(2) . . ?
C21 N4 C18 118.6(3) . . ?
C21 N4 Ru1 114.5(3) . . ?
C18 N4 Ru1 126.9(2) . . ?
C27 N5 Ru1 167.9(3) . . ?
C29 N6 Ru1 174.0(3) . . ?
C38 N7 C35 118.6(3) . . ?
C38 N7 Ru2 115.7(3) . . ?
C35 N7 Ru2 125.7(2) . . ?
C43 N8 C39 118.0(3) . . ?
C43 N8 Ru2 127.3(3) . . ?
C39 N8 Ru2 114.7(2) . . ?
C51 N9 C48 119.0(3) . . ?
C51 N9 Ru2 114.3(3) . . ?
C48 N9 Ru2 126.6(3) . . ?
C56 N10 C52 117.9(4) . . ?
C56 N10 Ru2 127.2(3) . . ?
C52 N10 Ru2 114.9(3) . . ?
C57 N11 Ru2 171.5(3) . . ?
C59 N12 Ru2 178.8(3) . . ?
F2 P1 F6 90.91(17) . . ?
F2 P1 F1 92.2(2) . . ?
F6 P1 F1 90.92(16) . . ?
F2 P1 F5 179.1(2) . . ?
F6 P1 F5 89.71(17) . . ?
F1 P1 F5 88.44(17) . . ?
F2 P1 F4 89.3(2) . . ?
F6 P1 F4 89.06(18) . . ?
F1 P1 F4 178.5(2) . . ?
F5 P1 F4 90.06(17) . . ?
F2 P1 F3 88.24(18) . . ?
F6 P1 F3 178.8(2) . . ?
F1 P1 F3 88.28(16) . . ?
F5 P1 F3 91.14(18) . . ?
F4 P1 F3 91.76(18) . . ?
F12 P2 F10 95.5(4) . . ?
F12 P2 F9 177.5(4) . . ?
F10 P2 F9 86.9(3) . . ?
F12 P2 F11 89.5(2) . . ?
F10 P2 F11 90.0(2) . . ?
F9 P2 F11 90.0(2) . . ?
F12 P2 F7 91.4(4) . . ?
F10 P2 F7 173.0(4) . . ?
F9 P2 F7 86.2(3) . . ?
F11 P2 F7 90.1(2) . . ?
F12 P2 F8 92.6(2) . . ?
F10 P2 F8 89.7(2) . . ?
F9 P2 F8 87.9(2) . . ?
F11 P2 F8 177.9(2) . . ?
F7 P2 F8 89.9(2) . . ?
F15 P3 F18 92.6(3) . . ?
F15 P3 F13 177.3(3) . . ?
F18 P3 F13 90.0(3) . . ?
F15 P3 F16 89.0(2) . . ?
F18 P3 F16 91.3(2) . . ?
F13 P3 F16 89.88(19) . . ?
F15 P3 F14 90.4(2) . . ?
F18 P3 F14 90.8(2) . . ?
F13 P3 F14 90.6(2) . . ?
F16 P3 F14 177.8(2) . . ?
F15 P3 F17 91.5(3) . . ?
F18 P3 F17 175.9(3) . . ?
F13 P3 F17 86.0(2) . . ?
F16 P3 F17 89.26(17) . . ?
F14 P3 F17 88.69(18) . . ?
F23 P4 F19 90.7(2) . . ?
F23 P4 F20 91.5(2) . . ?
F19 P4 F20 90.76(18) . . ?
F23 P4 F21 177.9(2) . . ?
F19 P4 F21 89.85(19) . . ?
F20 P4 F21 90.51(19) . . ?
F23 P4 F24 89.2(2) . . ?
F19 P4 F24 89.39(17) . . ?
F20 P4 F24 179.2(2) . . ?
F21 P4 F24 88.74(18) . . ?
F23 P4 F22 90.7(2) . . ?
F19 P4 F22 178.4(2) . . ?
F20 P4 F22 89.94(17) . . ?
F21 P4 F22 88.73(19) . . ?
F24 P4 F22 89.90(18) . . ?
N6 Ru1 N5 90.34(12) . . ?
N6 Ru1 N3 90.13(12) . . ?
N5 Ru1 N3 172.10(12) . . ?
N6 Ru1 N2 171.68(12) . . ?
N5 Ru1 N2 94.57(12) . . ?
N3 Ru1 N2 85.93(12) . . ?
N6 Ru1 N1 94.61(12) . . ?
N5 Ru1 N1 92.58(11) . . ?
N3 Ru1 N1 95.24(11) . . ?
N2 Ru1 N1 78.49(12) . . ?
N6 Ru1 N4 90.06(11) . . ?
N5 Ru1 N4 93.43(12) . . ?
N3 Ru1 N4 78.69(12) . . ?
N2 Ru1 N4 96.34(12) . . ?
N1 Ru1 N4 172.37(11) . . ?
N12 Ru2 N11 92.67(13) . . ?
N12 Ru2 N10 176.44(13) . . ?
N11 Ru2 N10 88.08(13) . . ?
N12 Ru2 N8 89.62(12) . . ?
N11 Ru2 N8 171.89(12) . . ?
N10 Ru2 N8 90.12(12) . . ?
N12 Ru2 N7 88.27(12) . . ?
N11 Ru2 N7 94.13(12) . . ?
N10 Ru2 N7 95.16(13) . . ?
N8 Ru2 N7 78.15(12) . . ?
N12 Ru2 N9 98.03(12) . . ?
N11 Ru2 N9 91.25(12) . . ?
N10 Ru2 N9 78.46(13) . . ?
N8 Ru2 N9 96.14(12) . . ?
N7 Ru2 N9 171.52(12) . . ?
_database_code_depnum_ccdc_archive 'CCDC 1011312'
#######################################################################
#
#                 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_cbd052

_audit_creation_date             2013-08-13T16:04:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            turro1966
_chemical_formula_moiety         'C30 H30 N6 Ru, 2(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C34 H36 F12 N8 P2 Ru'
_chemical_formula_weight         947.72
_chemical_compound_source        'synthesis as described'

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

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   7.92180(10)
_cell_length_b                   11.02490(10)
_cell_length_c                   11.95210(10)
_cell_angle_alpha                88.2840(10)
_cell_angle_beta                 73.5750(10)
_cell_angle_gamma                82.0650(10)
_cell_volume                     991.630(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4524
_cell_measurement_theta_min      1.018
_cell_measurement_theta_max      27.485
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.23
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             478
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'

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

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      -0.130713
_diffrn_orient_matrix_ub_12      0.0104691
_diffrn_orient_matrix_ub_13      0.03898
_diffrn_orient_matrix_ub_21      0.0136504
_diffrn_orient_matrix_ub_22      -0.0803458
_diffrn_orient_matrix_ub_23      0.0397965
_diffrn_orient_matrix_ub_31      0.0192319
_diffrn_orient_matrix_ub_32      0.0426935
_diffrn_orient_matrix_ub_33      0.0671271
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_number            8912
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.776
_diffrn_reflns_theta_max         27.471
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_ful 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_number_total             4532
_reflns_number_gt                4235
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_atom_sites_solution_hydrogens   geom

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

_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)+(0.0548P)²+0.2955P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4532
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0967
_refine_ls_wR_factor_gt          0.082
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_restrained_S_all      1.197
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.127

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2361(3) 0.84703(19) 0.43197(18) 0.0245(4) Uani 1 d . .
C1A C 0.3563(4) 0.5358(3) -0.2543(3) 0.0438(6) Uani 1 d . .
C2 C 0.1556(3) 0.9302(2) 0.36714(19) 0.0290(4) Uani 1 d . .
H2 H 0.1402 1.0155 0.3833 0.035 Uiso 1 calc . .
C2A C 0.3208(5) 0.5139(4) -0.1301(3) 0.0661(9) Uani 1 d . .
H2A1 H 0.3856 0.566 -0.0969 0.099 Uiso 1 calc . .
H2A2 H 0.3596 0.4277 -0.1171 0.099 Uiso 1 calc . .
H2A3 H 0.1931 0.5334 -0.0924 0.099 Uiso 1 calc . .
C3 C 0.0980(3) 0.8872(2) 0.2786(2) 0.0307(5) Uani 1 d . .
H3 H 0.0398 0.9439 0.2357 0.037 Uiso 1 calc . .
C4 C 0.1227(3) 0.7639(2) 0.2509(2) 0.0343(5) Uani 1 d . .
C5 C 0.2100(4) 0.6822(2) 0.3145(2) 0.0354(5) Uani 1 d . .
H5 H 0.2319 0.5975 0.2951 0.042 Uiso 1 calc . .
C6 C 0.2654(3) 0.7227(2) 0.4057(2) 0.0310(5) Uani 1 d . .
H6 H 0.3224 0.6661 0.4495 0.037 Uiso 1 calc . .
C7 C 0.2406(3) 0.84993(19) 0.62633(18) 0.0265(4) Uani 1 d . .
H7 H 0.1666 0.787 0.6416 0.032 Uiso 1 calc . .
C8 C 0.2933(3) 0.90342(19) 0.71918(19) 0.0264(4) Uani 1 d . .
C9 C 0.2236(3) 0.8773(2) 0.8356(2) 0.0336(5) Uani 1 d . .
H9 H 0.1506 0.8142 0.8583 0.04 Uiso 1 calc . .
C10 C 0.2628(3) 0.9457(2) 0.9186(2) 0.0381(5) Uani 1 d . .
H10 H 0.2194 0.9289 0.9993 0.046 Uiso 1 calc . .
C11 C 0.3652(3) 1.0379(2) 0.8822(2) 0.0360(5) Uani 1 d . .
H11 H 0.3898 1.0876 0.9377 0.043 Uiso 1 calc . .
C12 C 0.4324(3) 1.0581(2) 0.76409(19) 0.0299(5) Uani 1 d . .
H12 H 0.5031 1.1223 0.7402 0.036 Uiso 1 calc . .
C13 C 0.0568(5) 0.7176(3) 0.1552(3) 0.0561(8) Uani 1 d . .
H13A H -0.0429 0.7756 0.1447 0.084 Uiso 1 calc . .
H13B H 0.0174 0.6375 0.1767 0.084 Uiso 1 calc . .
H13C H 0.1531 0.7097 0.0822 0.084 Uiso 1 calc . .
C14 C 0.2748(3) 1.25868(19) 0.49887(18) 0.0263(4) Uani 1 d . .
C15 C 0.1915(3) 1.3843(2) 0.4945(2) 0.0366(5) Uani 1 d . .
H15A H 0.2829 1.4362 0.4586 0.055 Uiso 1 calc . .
H15B H 0.1287 1.4139 0.5738 0.055 Uiso 1 calc . .
H15C H 0.1069 1.3872 0.4481 0.055 Uiso 1 calc . .
F1 F 0.2082(3) 0.15188(17) 0.1582(2) 0.0771(6) Uani 1 d . .
F2 F 0.3602(3) 0.2681(2) 0.23736(16) 0.0694(6) Uani 1 d . .
F3 F 0.4064(2) 0.26445(15) 0.04325(14) 0.0515(4) Uani 1 d . .
F4 F 0.2641(3) 0.43251(15) 0.14656(19) 0.0635(5) Uani 1 d . .
F5 F 0.1131(3) 0.3165(2) 0.06816(18) 0.0681(5) Uani 1 d . .
F6 F 0.0650(2) 0.3219(2) 0.26298(17) 0.0726(6) Uani 1 d . .
N1 N 0.2984(2) 0.89139(15) 0.52304(15) 0.0236(4) Uani 1 d . .
N1A N 0.3844(4) 0.5558(3) -0.3505(2) 0.0556(6) Uani 1 d . .
N2 N 0.4020(2) 0.99084(15) 0.68195(15) 0.0237(3) Uani 1 d . .
N3 N 0.3428(2) 1.16149(16) 0.50121(15) 0.0241(4) Uani 1 d . .
P1 P 0.23640(9) 0.29226(6) 0.15327(5) 0.03419(15) Uani 1 d . .
Ru1 Ru 0.5 1 0.5 0.02164(9) Uani 1 d . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.387(3) . ?
C1 C6 1.389(3) . ?
C1 N1 1.439(3) . ?
C1A N1A 1.129(4) . ?
C1A C2A 1.450(4) . ?
C2 C3 1.384(3) . ?
C2 H2 0.95 . ?
C2A H2A1 0.98 . ?
C2A H2A2 0.98 . ?
C2A H2A3 0.98 . ?
C3 C4 1.383(3) . ?
C3 H3 0.95 . ?
C4 C5 1.397(3) . ?
C4 C13 1.513(3) . ?
C5 C6 1.390(3) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 N1 1.283(3) . ?
C7 C8 1.457(3) . ?
C7 H7 0.95 . ?
C8 N2 1.362(3) . ?
C8 C9 1.381(3) . ?
C9 C10 1.391(3) . ?
C9 H9 0.95 . ?
C10 C11 1.372(4) . ?
C10 H10 0.95 . ?
C11 C12 1.384(3) . ?
C11 H11 0.95 . ?
C12 N2 1.341(3) . ?
C12 H12 0.95 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 N3 1.134(3) . ?
C14 C15 1.455(3) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
F1 P1 1.5909(19) . ?
F2 P1 1.5852(18) . ?
F3 P1 1.5956(17) . ?
F4 P1 1.5880(17) . ?
F5 P1 1.5919(18) . ?
F6 P1 1.6017(19) . ?
N1 Ru1 2.0786(17) . ?
N2 Ru1 2.0966(17) . ?
N3 Ru1 2.0249(17) . ?
Ru1 N3 2.0249(17) 2_676 ?
Ru1 N1 2.0786(17) 2_676 ?
Ru1 N2 2.0966(17) 2_676 ?

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
C2 C1 C6 120.7(2) . . ?
C2 C1 N1 119.28(19) . . ?
C6 C1 N1 119.92(19) . . ?
N1A C1A C2A 178.2(3) . . ?
C3 C2 C1 119.1(2) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C1A C2A H2A1 109.5 . . ?
C1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C4 C3 C2 121.9(2) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 118.1(2) . . ?
C3 C4 C13 121.4(2) . . ?
C5 C4 C13 120.5(2) . . ?
C6 C5 C4 121.2(2) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C1 C6 C5 119.0(2) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
N1 C7 C8 117.20(19) . . ?
N1 C7 H7 121.4 . . ?
C8 C7 H7 121.4 . . ?
N2 C8 C9 123.1(2) . . ?
N2 C8 C7 113.82(18) . . ?
C9 C8 C7 122.7(2) . . ?
C8 C9 C10 118.3(2) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C11 C10 C9 119.0(2) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 119.6(2) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
N2 C12 C11 122.8(2) . . ?
N2 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
C4 C13 H13A 109.5 . . ?
C4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C15 178.7(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C7 N1 C1 118.01(18) . . ?
C7 N1 Ru1 115.62(15) . . ?
C1 N1 Ru1 125.85(13) . . ?
C12 N2 C8 117.12(18) . . ?
C12 N2 Ru1 128.96(15) . . ?
C8 N2 Ru1 113.92(13) . . ?
C14 N3 Ru1 170.97(18) . . ?
F2 P1 F4 89.76(12) . . ?
F2 P1 F1 90.96(13) . . ?
F4 P1 F1 179.19(12) . . ?
F2 P1 F5 179.65(12) . . ?
F4 P1 F5 90.20(12) . . ?
F1 P1 F5 89.07(12) . . ?
F2 P1 F3 89.78(10) . . ?
F4 P1 F3 89.26(10) . . ?
F1 P1 F3 90.38(11) . . ?
F5 P1 F3 89.88(11) . . ?
F2 P1 F6 90.67(11) . . ?
F4 P1 F6 90.12(12) . . ?
F1 P1 F6 90.23(12) . . ?
F5 P1 F6 89.68(12) . . ?
F3 P1 F6 179.24(12) . . ?
N3 Ru1 N3 180 2_676 . ?
N3 Ru1 N1 95.65(7) 2_676 2_676 ?
N3 Ru1 N1 84.35(7) . 2_676 ?
N3 Ru1 N1 84.35(7) 2_676 . ?
N3 Ru1 N1 95.65(7) . . ?
N1 Ru1 N1 180 2_676 . ?
N3 Ru1 N2 90.11(7) 2_676 2_676 ?
N3 Ru1 N2 89.89(7) . 2_676 ?
N1 Ru1 N2 76.88(7) 2_676 2_676 ?
N1 Ru1 N2 103.12(7) . 2_676 ?
N3 Ru1 N2 89.89(7) 2_676 . ?
N3 Ru1 N2 90.11(7) . . ?
N1 Ru1 N2 103.12(7) 2_676 . ?
N1 Ru1 N2 76.88(7) . . ?
N2 Ru1 N2 180 2_676 . ?
_database_code_depnum_ccdc_archive 'CCDC 1011313'
#######################################################################
#
#                 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_CBD053

_audit_creation_date             2013-09-23T11:53:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H30 N6 Ru, 2(F6 P)'
_chemical_formula_sum            'C30 H30 F12 N6 P2 Ru'
_chemical_formula_weight         865.61
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.9182(4)
_cell_length_b                   14.9211(3)
_cell_length_c                   13.9631(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.6210(10)
_cell_angle_gamma                90
_cell_volume                     3493.98(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4154
_cell_measurement_theta_min      1.02
_cell_measurement_theta_max      27.48
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       rod
_exptl_crystal_colour            amber
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1736
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'

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

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      0.018676
_diffrn_orient_matrix_ub_12      -0.022016
_diffrn_orient_matrix_ub_13      -0.055376
_diffrn_orient_matrix_ub_21      0.037953
_diffrn_orient_matrix_ub_22      -0.041805
_diffrn_orient_matrix_ub_23      0.049643
_diffrn_orient_matrix_ub_31      -0.04203
_diffrn_orient_matrix_ub_32      -0.047532
_diffrn_orient_matrix_ub_33      -0.018012
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_number            7787
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.827
_diffrn_reflns_theta_max         27.466
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_number_total             4003
_reflns_number_gt                3541
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0450P)²+1.6096P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4003
_refine_ls_number_parameters     233
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0848
_refine_ls_wR_factor_gt          0.0714
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_restrained_S_all      1.192
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.108

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.55911(12) 0.51669(14) 0.87655(14) 0.0292(4) Uani 1 d . .
C2 C 0.62755(13) 0.56817(15) 0.89668(16) 0.0355(5) Uani 1 d . .
H2 H 0.6773 0.5404 0.9061 0.043 Uiso 1 calc . .
C3 C 0.62237(14) 0.66033(15) 0.90280(18) 0.0402(5) Uani 1 d . .
H3 H 0.6692 0.6954 0.9158 0.048 Uiso 1 calc . .
C4 C 0.55061(15) 0.70325(16) 0.89053(17) 0.0392(5) Uani 1 d . .
C5 C 0.48269(14) 0.64978(15) 0.86995(17) 0.0369(5) Uani 1 d . .
H5 H 0.4329 0.6773 0.8613 0.044 Uiso 1 calc . .
C6 C 0.48654(12) 0.55741(14) 0.86195(15) 0.0313(4) Uani 1 d . .
H6 H 0.4396 0.5222 0.8465 0.038 Uiso 1 calc . .
C7 C 0.54634(19) 0.80371(18) 0.8982(2) 0.0559(7) Uani 1 d . .
H7A H 0.491 0.8234 0.8652 0.084 Uiso 1 calc . .
H7B H 0.5797 0.8316 0.8639 0.084 Uiso 1 calc . .
H7C H 0.5656 0.8215 0.9704 0.084 Uiso 1 calc . .
C8 C 0.61682(12) 0.38015(15) 0.94453(15) 0.0324(4) Uani 1 d . .
H8 H 0.6564 0.4128 0.9962 0.039 Uiso 1 calc . .
C9 C 0.61504(12) 0.28333(15) 0.94643(15) 0.0327(5) Uani 1 d . .
C10 C 0.66426(14) 0.23173(18) 1.02664(16) 0.0441(6) Uani 1 d . .
H10 H 0.7079 0.2583 1.0792 0.053 Uiso 1 calc . .
C11 C 0.64880(17) 0.14131(18) 1.02888(18) 0.0498(6) Uani 1 d . .
H11 H 0.6831 0.1041 1.0811 0.06 Uiso 1 calc . .
C12 C 0.58282(16) 0.10586(17) 0.95415(18) 0.0463(6) Uani 1 d . .
H12 H 0.5692 0.0446 0.9568 0.056 Uiso 1 calc . .
C13 C 0.53665(14) 0.15998(14) 0.87534(18) 0.0364(5) Uani 1 d . .
H13 H 0.4911 0.1349 0.8244 0.044 Uiso 1 calc . .
C14 C 0.65282(12) 0.32334(13) 0.68817(16) 0.0298(4) Uani 1 d . .
C15 C 0.72327(14) 0.30882(17) 0.66081(19) 0.0396(5) Uani 1 d . .
H15A H 0.7704 0.3037 0.7232 0.059 Uiso 1 calc . .
H15B H 0.73 0.3595 0.62 0.059 Uiso 1 calc . .
H15C H 0.7167 0.2535 0.6209 0.059 Uiso 1 calc . .
N1 N 0.56293(9) 0.42091(11) 0.87039(12) 0.0272(3) Uani 1 d . .
N2 N 0.55370(10) 0.24650(12) 0.86809(12) 0.0287(4) Uani 1 d . .
N3 N 0.59778(10) 0.33210(11) 0.70979(12) 0.0278(4) Uani 1 d . .
Ru1 Ru 0.5 0.33565(2) 0.75 0.02468(9) Uani 1 d . .
P1 P 0.29180(3) 1.05952(4) 0.74847(4) 0.03306(14) Uani 1 d . .
F1 F 0.26659(9) 1.02420(10) 0.63303(10) 0.0522(4) Uani 1 d . .
F2 F 0.24330(9) 0.97932(9) 0.77503(10) 0.0497(4) Uani 1 d . .
F3 F 0.31608(9) 1.09425(10) 0.86326(10) 0.0549(4) Uani 1 d . .
F4 F 0.33810(10) 1.14092(11) 0.72128(13) 0.0613(4) Uani 1 d . .
F5 F 0.21313(8) 1.11984(10) 0.71710(11) 0.0529(4) Uani 1 d . .
F6 F 0.36928(9) 0.99907(12) 0.77983(13) 0.0656(5) Uani 1 d . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.384(3) . ?
C1 C2 1.389(3) . ?
C1 N1 1.435(3) . ?
C2 C3 1.383(3) . ?
C2 H2 0.95 . ?
C3 C4 1.392(3) . ?
C3 H3 0.95 . ?
C4 C5 1.398(3) . ?
C4 C7 1.507(3) . ?
C5 C6 1.386(3) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 N1 1.292(3) . ?
C8 C9 1.445(3) . ?
C8 H8 0.95 . ?
C9 N2 1.364(3) . ?
C9 C10 1.389(3) . ?
C10 C11 1.380(4) . ?
C10 H10 0.95 . ?
C11 C12 1.378(4) . ?
C11 H11 0.95 . ?
C12 C13 1.381(3) . ?
C12 H12 0.95 . ?
C13 N2 1.339(3) . ?
C13 H13 0.95 . ?
C14 N3 1.136(3) . ?
C14 C15 1.458(3) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
N1 Ru1 2.0930(16) . ?
N2 Ru1 2.0728(16) . ?
N3 Ru1 2.0200(17) . ?
Ru1 N3 2.0200(17) 2_656 ?
Ru1 N2 2.0728(16) 2_656 ?
Ru1 N1 2.0930(16) 2_656 ?
P1 F6 1.5826(16) . ?
P1 F4 1.5904(15) . ?
P1 F3 1.5924(14) . ?
P1 F2 1.5975(14) . ?
P1 F5 1.5981(15) . ?
P1 F1 1.6022(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
C6 C1 C2 120.3(2) . . ?
C6 C1 N1 119.39(18) . . ?
C2 C1 N1 120.36(19) . . ?
C3 C2 C1 119.2(2) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 121.9(2) . . ?
C2 C3 H3 119 . . ?
C4 C3 H3 119 . . ?
C3 C4 C5 117.5(2) . . ?
C3 C4 C7 121.1(2) . . ?
C5 C4 C7 121.3(2) . . ?
C6 C5 C4 121.3(2) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C1 C6 C5 119.7(2) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 118.03(18) . . ?
N1 C8 H8 121 . . ?
C9 C8 H8 121 . . ?
N2 C9 C10 121.8(2) . . ?
N2 C9 C8 113.88(17) . . ?
C10 C9 C8 123.8(2) . . ?
C11 C10 C9 119.0(2) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C12 C11 C10 118.9(2) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C11 C12 C13 119.5(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
N2 C13 C12 122.4(2) . . ?
N2 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
N3 C14 C15 178.0(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 N1 C1 117.31(17) . . ?
C8 N1 Ru1 113.36(14) . . ?
C1 N1 Ru1 129.05(13) . . ?
C13 N2 C9 117.96(18) . . ?
C13 N2 Ru1 128.66(15) . . ?
C9 N2 Ru1 113.37(14) . . ?
C14 N3 Ru1 174.87(16) . . ?
N3 Ru1 N3 177.00(9) . 2_656 ?
N3 Ru1 N2 89.95(6) . . ?
N3 Ru1 N2 88.12(6) 2_656 . ?
N3 Ru1 N2 88.12(6) . 2_656 ?
N3 Ru1 N2 89.96(6) 2_656 2_656 ?
N2 Ru1 N2 100.16(9) . 2_656 ?
N3 Ru1 N1 93.86(6) . 2_656 ?
N3 Ru1 N1 87.97(6) 2_656 2_656 ?
N2 Ru1 N1 175.43(6) . 2_656 ?
N2 Ru1 N1 77.49(7) 2_656 2_656 ?
N3 Ru1 N1 87.97(6) . . ?
N3 Ru1 N1 93.86(6) 2_656 . ?
N2 Ru1 N1 77.49(7) . . ?
N2 Ru1 N1 175.43(6) 2_656 . ?
N1 Ru1 N1 105.13(9) 2_656 . ?
F6 P1 F4 91.19(10) . . ?
F6 P1 F3 90.28(9) . . ?
F4 P1 F3 90.64(9) . . ?
F6 P1 F2 90.27(9) . . ?
F4 P1 F2 178.54(10) . . ?
F3 P1 F2 89.32(8) . . ?
F6 P1 F5 179.47(10) . . ?
F4 P1 F5 89.34(9) . . ?
F3 P1 F5 89.69(9) . . ?
F2 P1 F5 89.20(8) . . ?
F6 P1 F1 90.00(9) . . ?
F4 P1 F1 89.83(9) . . ?
F3 P1 F1 179.45(9) . . ?
F2 P1 F1 90.20(8) . . ?
F5 P1 F1 90.03(8) . . ?
_database_code_depnum_ccdc_archive 'CCDC 1011314'
#######################################################################
#
#                 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_CBD065

_audit_creation_date             2014-02-05T18:49:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C27 H26 F12 N6 P2 Ru'
_chemical_formula_weight         825.55

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   14.00710(10)
_cell_length_b                   14.1691(2)
_cell_length_c                   15.9424(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.6720(10)
_cell_angle_gamma                90
_cell_volume                     3160.62(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7547
_cell_measurement_theta_min      1.02
_cell_measurement_theta_max      27.48
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       chunk
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1648
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'

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

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      -0.037076
_diffrn_orient_matrix_ub_12      0.059205
_diffrn_orient_matrix_ub_13      0.008821
_diffrn_orient_matrix_ub_21      -0.047345
_diffrn_orient_matrix_ub_22      -0.036439
_diffrn_orient_matrix_ub_23      0.032105
_diffrn_orient_matrix_ub_31      0.038624
_diffrn_orient_matrix_ub_32      0.012164
_diffrn_orient_matrix_ub_33      0.05324
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_number            14181
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.892
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_number_total             7249
_reflns_number_gt                5604
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_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)+(0.0692P)²+1.5541P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7249
_refine_ls_number_parameters     436
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1215
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.151
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.121

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6896(2) 0.7561(2) 0.7755(2) 0.0276(7) Uani 1 d . .
H1 H 0.6552 0.7095 0.7437 0.033 Uiso 1 calc . .
C2 C 0.7838(2) 0.7384(2) 0.8021(2) 0.0328(8) Uani 1 d . .
H2 H 0.8124 0.6795 0.7898 0.039 Uiso 1 calc . .
C3 C 0.8360(2) 0.8061(3) 0.8463(2) 0.0339(8) Uani 1 d . .
H3 H 0.901 0.7953 0.8632 0.041 Uiso 1 calc . .
C4 C 0.7915(2) 0.8902(2) 0.8654(2) 0.0297(7) Uani 1 d . .
H4 H 0.8256 0.938 0.8959 0.036 Uiso 1 calc . .
C5 C 0.6965(2) 0.9039(2) 0.83928(19) 0.0252(7) Uani 1 d . .
C6 C 0.6408(2) 0.9851(2) 0.8613(2) 0.0268(7) Uani 1 d . .
H6 H 0.669 1.0372 0.8906 0.032 Uiso 1 calc . .
C7 C 0.4896(2) 1.0602(2) 0.86362(19) 0.0251(7) Uani 1 d . .
C8 C 0.5049(2) 1.1519(2) 0.8372(2) 0.0333(8) Uani 1 d . .
H8 H 0.5579 1.1662 0.8043 0.04 Uiso 1 calc . .
C9 C 0.4423(3) 1.2226(2) 0.8592(2) 0.0374(8) Uani 1 d . .
H9 H 0.4524 1.2851 0.8399 0.045 Uiso 1 calc . .
C10 C 0.3661(2) 1.2048(2) 0.9081(2) 0.0311(7) Uani 1 d . .
C11 C 0.3519(2) 1.1115(2) 0.9338(2) 0.0311(7) Uani 1 d . .
H11 H 0.2998 1.0973 0.9676 0.037 Uiso 1 calc . .
C12 C 0.4123(2) 1.0390(2) 0.9108(2) 0.0300(7) Uani 1 d . .
H12 H 0.4006 0.9758 0.9274 0.036 Uiso 1 calc . .
C13 C 0.3003(3) 1.2831(3) 0.9344(3) 0.0451(9) Uani 1 d . .
H13A H 0.3328 1.344 0.9296 0.068 Uiso 1 calc . .
H13B H 0.2835 1.2731 0.9927 0.068 Uiso 1 calc . .
H13C H 0.2421 1.2828 0.8978 0.068 Uiso 1 calc . .
C14 C 0.6228(2) 0.9703(2) 0.62933(19) 0.0261(7) Uani 1 d . .
H14 H 0.6724 0.9275 0.646 0.031 Uiso 1 calc . .
C15 C 0.6409(2) 1.0380(2) 0.5697(2) 0.0304(7) Uani 1 d . .
H15 H 0.7016 1.0415 0.5458 0.037 Uiso 1 calc . .
C16 C 0.5687(2) 1.1008(2) 0.5455(2) 0.0321(8) Uani 1 d . .
H16 H 0.5796 1.1486 0.5053 0.039 Uiso 1 calc . .
C17 C 0.4807(2) 1.0930(2) 0.5807(2) 0.0288(7) Uani 1 d . .
H17 H 0.4305 1.1352 0.5645 0.035 Uiso 1 calc . .
C18 C 0.4661(2) 1.0229(2) 0.63991(19) 0.0247(6) Uani 1 d . .
C19 C 0.3735(2) 1.0055(2) 0.67799(19) 0.0238(6) Uani 1 d . .
C20 C 0.2911(2) 1.0563(3) 0.6588(2) 0.0369(8) Uani 1 d . .
H20 H 0.2922 1.108 0.6209 0.044 Uiso 1 calc . .
C21 C 0.2071(2) 1.0313(3) 0.6952(2) 0.0391(9) Uani 1 d . .
H21 H 0.15 1.0659 0.6831 0.047 Uiso 1 calc . .
C22 C 0.2075(2) 0.9553(3) 0.7495(2) 0.0337(8) Uani 1 d . .
H22 H 0.1501 0.9358 0.7739 0.04 Uiso 1 calc . .
C23 C 0.2922(2) 0.9081(2) 0.7678(2) 0.0287(7) Uani 1 d . .
H23 H 0.2924 0.8566 0.806 0.034 Uiso 1 calc . .
C24 C 0.4541(2) 0.6958(2) 0.6506(2) 0.0270(7) Uani 1 d . .
C25 C 0.4286(3) 0.6082(2) 0.6080(2) 0.0376(8) Uani 1 d . .
H25A H 0.4673 0.5566 0.6323 0.056 Uiso 1 calc . .
H25B H 0.4405 0.6141 0.5481 0.056 Uiso 1 calc . .
H25C H 0.3607 0.5948 0.6147 0.056 Uiso 1 calc . .
C26 C 0.4474(2) 0.7416(2) 0.9116(2) 0.0274(7) Uani 1 d . .
C27 C 0.4248(3) 0.6730(3) 0.9755(2) 0.0364(8) Uani 1 d . .
H27A H 0.3583 0.6525 0.9666 0.055 Uiso 1 calc . .
H27B H 0.4336 0.7018 1.0312 0.055 Uiso 1 calc . .
H27C H 0.4673 0.6184 0.9718 0.055 Uiso 1 calc . .
F1 F 0.52362(14) 0.58950(15) 0.80404(15) 0.0430(5) Uani 1 d . .
F2 F 0.62653(15) 0.5468(2) 0.91057(15) 0.0590(7) Uani 1 d . .
F3 F 0.64136(15) 0.40245(17) 0.85145(16) 0.0520(6) Uani 1 d . .
F4 F 0.49483(13) 0.45974(15) 0.88032(14) 0.0413(5) Uani 1 d . .
F5 F 0.53791(15) 0.44599(16) 0.74618(14) 0.0461(5) Uani 1 d . .
F6 F 0.67077(13) 0.53338(14) 0.77689(14) 0.0399(5) Uani 1 d . .
F7 F 0.6549(2) 0.6255(2) 0.58367(17) 0.0731(9) Uani 1 d . .
F8 F 0.78564(19) 0.6563(2) 0.5115(3) 0.1085(14) Uani 1 d . .
F9 F 0.6830(3) 0.7739(2) 0.5340(2) 0.0980(12) Uani 1 d . .
F10 F 0.6713(3) 0.5716(2) 0.4563(2) 0.1152(15) Uani 1 d . .
F11 F 0.56547(19) 0.6890(3) 0.4785(2) 0.1001(13) Uani 1 d . .
F12 F 0.6959(2) 0.71882(19) 0.40833(18) 0.0768(9) Uani 1 d . .
N1 N 0.64601(17) 0.83744(19) 0.79376(16) 0.0241(5) Uani 1 d . .
N2 N 0.55063(17) 0.98366(18) 0.83936(16) 0.0223(5) Uani 1 d . .
N3 N 0.53745(17) 0.96243(18) 0.66487(16) 0.0222(5) Uani 1 d . .
N4 N 0.37448(16) 0.93271(18) 0.73330(16) 0.0224(5) Uani 1 d . .
N5 N 0.47379(18) 0.76362(19) 0.68619(16) 0.0244(6) Uani 1 d . .
N6 N 0.46618(17) 0.79404(19) 0.86011(17) 0.0250(6) Uani 1 d . .
P2 P 0.58328(6) 0.49614(6) 0.82867(5) 0.0273(2) Uani 1 d . .
P3 P 0.67490(6) 0.67123(6) 0.49596(6) 0.0339(2) Uani 1 d . .
Ru1 Ru 0.50658(2) 0.87591(2) 0.76274(2) 0.02038(9) Uani 1 d . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.342(4) . ?
C1 C2 1.390(5) . ?
C1 H1 0.95 . ?
C2 C3 1.379(5) . ?
C2 H2 0.95 . ?
C3 C4 1.386(5) . ?
C3 H3 0.95 . ?
C4 C5 1.389(4) . ?
C4 H4 0.95 . ?
C5 N1 1.367(4) . ?
C5 C6 1.443(5) . ?
C6 N2 1.295(4) . ?
C6 H6 0.95 . ?
C7 C12 1.379(4) . ?
C7 C8 1.386(5) . ?
C7 N2 1.445(4) . ?
C8 C9 1.387(5) . ?
C8 H8 0.95 . ?
C9 C10 1.375(5) . ?
C9 H9 0.95 . ?
C10 C11 1.401(5) . ?
C10 C13 1.514(5) . ?
C11 C12 1.390(5) . ?
C11 H11 0.95 . ?
C12 H12 0.95 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 N3 1.351(4) . ?
C14 C15 1.382(5) . ?
C14 H14 0.95 . ?
C15 C16 1.388(5) . ?
C15 H15 0.95 . ?
C16 C17 1.382(5) . ?
C16 H16 0.95 . ?
C17 C18 1.392(4) . ?
C17 H17 0.95 . ?
C18 N3 1.362(4) . ?
C18 C19 1.478(4) . ?
C19 N4 1.357(4) . ?
C19 C20 1.382(4) . ?
C20 C21 1.382(5) . ?
C20 H20 0.95 . ?
C21 C22 1.381(5) . ?
C21 H21 0.95 . ?
C22 C23 1.382(5) . ?
C22 H22 0.95 . ?
C23 N4 1.346(4) . ?
C23 H23 0.95 . ?
C24 N5 1.143(4) . ?
C24 C25 1.452(5) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 N6 1.147(4) . ?
C26 C27 1.454(5) . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
F1 P2 1.604(2) . ?
F2 P2 1.585(2) . ?
F3 P2 1.590(2) . ?
F4 P2 1.604(2) . ?
F5 P2 1.600(2) . ?
F6 P2 1.599(2) . ?
F7 P3 1.578(3) . ?
F8 P3 1.574(3) . ?
F9 P3 1.578(3) . ?
F10 P3 1.547(3) . ?
F11 P3 1.565(3) . ?
F12 P3 1.591(3) . ?
N1 Ru1 2.065(2) . ?
N2 Ru1 2.033(3) . ?
N3 Ru1 2.046(3) . ?
N4 Ru1 2.052(2) . ?
N5 Ru1 2.044(3) . ?
N6 Ru1 2.039(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 121.6(3) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 118.5(3) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 121.8(3) . . ?
N1 C5 C6 114.0(3) . . ?
C4 C5 C6 124.1(3) . . ?
N2 C6 C5 117.0(3) . . ?
N2 C6 H6 121.5 . . ?
C5 C6 H6 121.5 . . ?
C12 C7 C8 120.5(3) . . ?
C12 C7 N2 118.2(3) . . ?
C8 C7 N2 121.3(3) . . ?
C7 C8 C9 119.4(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 121.9(3) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C11 117.6(3) . . ?
C9 C10 C13 121.4(3) . . ?
C11 C10 C13 121.0(3) . . ?
C12 C11 C10 121.6(3) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C7 C12 C11 119.1(3) . . ?
C7 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C15 122.6(3) . . ?
N3 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C14 C15 C16 118.8(3) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C17 C16 C15 119.2(3) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
N3 C18 C17 121.2(3) . . ?
N3 C18 C19 114.9(3) . . ?
C17 C18 C19 123.9(3) . . ?
N4 C19 C20 121.6(3) . . ?
N4 C19 C18 114.2(3) . . ?
C20 C19 C18 124.2(3) . . ?
C21 C20 C19 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 C20 119.0(3) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 119.2(3) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
N4 C23 C22 122.1(3) . . ?
N4 C23 H23 119 . . ?
C22 C23 H23 119 . . ?
N5 C24 C25 178.2(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N6 C26 C27 178.3(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 N1 C5 118.5(3) . . ?
C1 N1 Ru1 127.6(2) . . ?
C5 N1 Ru1 113.9(2) . . ?
C6 N2 C7 119.8(3) . . ?
C6 N2 Ru1 116.1(2) . . ?
C7 N2 Ru1 123.88(19) . . ?
C14 N3 C18 118.5(3) . . ?
C14 N3 Ru1 126.3(2) . . ?
C18 N3 Ru1 114.9(2) . . ?
C23 N4 C19 118.6(3) . . ?
C23 N4 Ru1 125.8(2) . . ?
C19 N4 Ru1 115.40(19) . . ?
C24 N5 Ru1 173.1(3) . . ?
C26 N6 Ru1 174.1(3) . . ?
F2 P2 F3 91.04(15) . . ?
F2 P2 F6 90.18(13) . . ?
F3 P2 F6 89.84(12) . . ?
F2 P2 F5 178.99(13) . . ?
F3 P2 F5 89.79(13) . . ?
F6 P2 F5 90.39(12) . . ?
F2 P2 F1 90.16(14) . . ?
F3 P2 F1 178.79(15) . . ?
F6 P2 F1 90.26(11) . . ?
F5 P2 F1 89.00(13) . . ?
F2 P2 F4 89.85(13) . . ?
F3 P2 F4 90.77(11) . . ?
F6 P2 F4 179.38(12) . . ?
F5 P2 F4 89.57(12) . . ?
F1 P2 F4 89.13(11) . . ?
F10 P3 F11 93.5(2) . . ?
F10 P3 F8 87.4(2) . . ?
F11 P3 F8 178.03(17) . . ?
F10 P3 F7 89.10(18) . . ?
F11 P3 F7 90.66(16) . . ?
F8 P3 F7 91.11(18) . . ?
F10 P3 F9 177.2(2) . . ?
F11 P3 F9 88.4(2) . . ?
F8 P3 F9 90.6(2) . . ?
F7 P3 F9 92.88(18) . . ?
F10 P3 F12 91.80(17) . . ?
F11 P3 F12 89.73(17) . . ?
F8 P3 F12 88.49(18) . . ?
F7 P3 F12 179.00(19) . . ?
F9 P3 F12 86.21(18) . . ?
N2 Ru1 N6 93.27(10) . . ?
N2 Ru1 N5 175.22(10) . . ?
N6 Ru1 N5 87.08(10) . . ?
N2 Ru1 N3 86.52(10) . . ?
N6 Ru1 N3 175.83(10) . . ?
N5 Ru1 N3 93.48(10) . . ?
N2 Ru1 N4 95.06(10) . . ?
N6 Ru1 N4 96.78(10) . . ?
N5 Ru1 N4 89.64(10) . . ?
N3 Ru1 N4 79.10(10) . . ?
N2 Ru1 N1 78.30(10) . . ?
N6 Ru1 N1 87.73(10) . . ?
N5 Ru1 N1 96.95(10) . . ?
N3 Ru1 N1 96.29(10) . . ?
N4 Ru1 N1 172.22(10) . . ?
_database_code_depnum_ccdc_archive 'CCDC 1011315'
#######################################################################
#
#                 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_CBD069

_audit_creation_date             2014-05-20T10:18:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C25 H23 F12 N7 P2 Ru'
_chemical_formula_weight         812.51

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

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

_cell_length_a                   10.4476(5)
_cell_length_b                   11.4883(6)
_cell_length_c                   13.8038(8)
_cell_angle_alpha                89.276(2)
_cell_angle_beta                 70.185(2)
_cell_angle_gamma                72.949(3)
_cell_volume                     1483.24(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5183
_cell_measurement_theta_min      1.02
_cell_measurement_theta_max      25.03
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'

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

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      -0.071012
_diffrn_orient_matrix_ub_12      -0.007893
_diffrn_orient_matrix_ub_13      0.0678
_diffrn_orient_matrix_ub_21      0.071319
_diffrn_orient_matrix_ub_22      -0.003904
_diffrn_orient_matrix_ub_23      0.034259
_diffrn_orient_matrix_ub_31      -0.036081
_diffrn_orient_matrix_ub_32      0.091049
_diffrn_orient_matrix_ub_33      0.014825
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_number            10098
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.575
_diffrn_reflns_theta_max         25.012
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_number_total             5223
_reflns_number_gt                4150
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_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)+(0.0686P)²+0.5262P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5223
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.065
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1183
_refine_ls_wR_factor_gt          0.1091
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.116

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8053(5) 1.0323(4) 0.5671(3) 0.0326(10) Uani 1 d . .
H1 H 0.8376 1.059 0.6168 0.039 Uiso 1 calc . .
C2 C 0.8296(5) 1.0834(4) 0.4744(4) 0.0407(11) Uani 1 d . .
H2 H 0.8769 1.1442 0.4609 0.049 Uiso 1 calc . .
C3 C 0.7838(5) 1.0446(4) 0.4014(4) 0.0462(13) Uani 1 d . .
H3 H 0.798 1.0787 0.337 0.055 Uiso 1 calc . .
C4 C 0.7175(5) 0.9561(4) 0.4237(3) 0.0399(11) Uani 1 d . .
H4 H 0.6865 0.9276 0.3739 0.048 Uiso 1 calc . .
C5 C 0.6953(4) 0.9075(4) 0.5186(3) 0.0306(10) Uani 1 d . .
C6 C 0.6268(4) 0.8109(4) 0.5483(3) 0.0302(10) Uani 1 d . .
C7 C 0.5682(5) 0.7642(4) 0.4874(4) 0.0390(11) Uani 1 d . .
H7 H 0.5715 0.7942 0.4224 0.047 Uiso 1 calc . .
C8 C 0.5051(5) 0.6742(4) 0.5213(4) 0.0443(12) Uani 1 d . .
H8 H 0.4642 0.6418 0.4803 0.053 Uiso 1 calc . .
C9 C 0.5022(5) 0.6319(4) 0.6154(4) 0.0408(11) Uani 1 d . .
H9 H 0.4611 0.5688 0.6397 0.049 Uiso 1 calc . .
C10 C 0.5601(5) 0.6826(4) 0.6740(4) 0.0344(10) Uani 1 d . .
H10 H 0.5557 0.6543 0.7396 0.041 Uiso 1 calc . .
C11 C 0.4279(4) 1.0703(4) 0.8078(3) 0.0271(9) Uani 1 d . .
C12 C 0.4957(5) 1.1574(4) 0.7686(3) 0.0314(10) Uani 1 d . .
H12 H 0.597 1.1362 0.7443 0.038 Uiso 1 calc . .
C13 C 0.4136(5) 1.2755(4) 0.7657(3) 0.0350(10) Uani 1 d . .
H13 H 0.4588 1.336 0.7405 0.042 Uiso 1 calc . .
C14 C 0.2666(5) 1.3059(4) 0.7990(3) 0.0405(11) Uani 1 d . .
H14 H 0.2108 1.387 0.7965 0.049 Uiso 1 calc . .
C15 C 0.2005(5) 1.2177(4) 0.8362(4) 0.0405(11) Uani 1 d . .
H15 H 0.0993 1.2382 0.858 0.049 Uiso 1 calc . .
C16 C 0.2800(5) 1.1008(4) 0.8419(3) 0.0368(11) Uani 1 d . .
H16 H 0.2341 1.0412 0.8689 0.044 Uiso 1 calc . .
C17 C 0.5373(5) 0.7932(4) 0.9151(3) 0.0302(10) Uani 1 d . .
C18 C 0.4837(5) 0.7319(4) 0.9980(4) 0.0406(11) Uani 1 d . .
H18 H 0.3865 0.7617 1.0422 0.049 Uiso 1 calc . .
C19 C 0.5746(5) 0.6260(4) 1.0152(4) 0.0411(12) Uani 1 d . .
H19 H 0.5404 0.5806 1.0708 0.049 Uiso 1 calc . .
C20 C 0.7148(6) 0.5874(4) 0.9511(3) 0.0413(12) Uani 1 d . .
H20 H 0.7797 0.5171 0.9642 0.05 Uiso 1 calc . .
C21 C 0.7619(5) 0.6512(4) 0.8671(3) 0.0353(10) Uani 1 d . .
H21 H 0.8591 0.623 0.8226 0.042 Uiso 1 calc . .
C22 C 1.0083(5) 0.6455(4) 0.6193(3) 0.0316(10) Uani 1 d . .
C23 C 1.1351(5) 0.5383(4) 0.5899(4) 0.0435(12) Uani 1 d . .
H23A H 1.175 0.5269 0.6455 0.065 Uiso 1 calc . .
H23B H 1.2066 0.5502 0.5262 0.065 Uiso 1 calc . .
H23C H 1.109 0.4658 0.5783 0.065 Uiso 1 calc . .
C24 C 0.8530(5) 0.9923(4) 0.8329(4) 0.0338(10) Uani 1 d . .
C25 C 0.9146(6) 1.0588(4) 0.8861(4) 0.0470(13) Uani 1 d . .
H25A H 0.9216 1.1341 0.8535 0.07 Uiso 1 calc . .
H25B H 1.0101 1.0072 0.8813 0.07 Uiso 1 calc . .
H25C H 0.8532 1.0794 0.959 0.07 Uiso 1 calc . .
F1 F 0.7298(3) 1.3376(3) 0.6218(2) 0.0540(8) Uani 1 d . .
F2 F 0.7848(4) 1.2292(3) 0.7459(3) 0.0720(10) Uani 1 d . .
F3 F 0.9580(4) 1.2610(3) 0.6063(3) 0.0823(11) Uani 1 d . .
F4 F 0.9119(3) 1.3528(3) 0.7637(2) 0.0572(8) Uani 1 d . .
F5 F 0.8491(4) 1.4650(3) 0.6422(3) 0.0667(9) Uani 1 d . .
F6 F 0.6793(3) 1.4307(3) 0.7786(2) 0.0685(9) Uani 1 d . .
F7 F 1.0061(3) 0.7984(3) 0.9245(3) 0.0759(10) Uani 1 d . .
F8 F 1.1417(5) 0.7092(4) 0.7639(3) 0.0940(13) Uani 1 d . .
F9 F 1.0795(3) 0.5944(3) 0.8968(3) 0.0763(11) Uani 1 d . .
F10 F 1.3067(3) 0.5941(3) 0.8263(3) 0.0681(9) Uani 1 d . .
F11 F 1.2335(4) 0.7999(3) 0.8508(3) 0.0698(9) Uani 1 d . .
F12 F 1.1714(4) 0.6876(3) 0.9845(3) 0.0716(10) Uani 1 d . .
N1 N 0.7387(3) 0.9469(3) 0.5910(3) 0.0269(8) Uani 1 d . .
N2 N 0.6224(3) 0.7704(3) 0.6424(3) 0.0266(8) Uani 1 d . .
N3 N 0.5154(4) 0.9506(3) 0.8180(2) 0.0260(8) Uani 1 d . .
N4 N 0.4513(4) 0.9058(3) 0.8993(3) 0.0320(8) Uani 1 d . .
N5 N 0.6738(4) 0.7517(3) 0.8472(3) 0.0279(8) Uani 1 d . .
N6 N 0.8046(4) 0.9422(3) 0.7917(3) 0.0288(8) Uani 1 d . .
N7 N 0.9071(4) 0.7271(3) 0.6465(3) 0.0276(8) Uani 1 d . .
P1 P 0.82170(14) 1.34558(11) 0.69310(10) 0.0383(3) Uani 1 d . .
P2 P 1.15601(13) 0.69687(11) 0.87365(10) 0.0370(3) Uani 1 d . .
Ru1 Ru 0.71102(3) 0.85263(3) 0.72329(3) 0.02557(14) Uani 1 d . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.338(5) . ?
C1 C2 1.377(6) . ?
C1 H1 0.95 . ?
C2 C3 1.381(7) . ?
C2 H2 0.95 . ?
C3 C4 1.366(7) . ?
C3 H3 0.95 . ?
C4 C5 1.392(6) . ?
C4 H4 0.95 . ?
C5 N1 1.360(5) . ?
C5 C6 1.472(6) . ?
C6 N2 1.365(5) . ?
C6 C7 1.387(6) . ?
C7 C8 1.379(7) . ?
C7 H7 0.95 . ?
C8 C9 1.375(7) . ?
C8 H8 0.95 . ?
C9 C10 1.382(6) . ?
C9 H9 0.95 . ?
C10 N2 1.345(5) . ?
C10 H10 0.95 . ?
C11 C16 1.387(6) . ?
C11 C12 1.392(6) . ?
C11 N3 1.447(5) . ?
C12 C13 1.385(6) . ?
C12 H12 0.95 . ?
C13 C14 1.379(6) . ?
C13 H13 0.95 . ?
C14 C15 1.388(6) . ?
C14 H14 0.95 . ?
C15 C16 1.373(6) . ?
C15 H15 0.95 . ?
C16 H16 0.95 . ?
C17 N5 1.358(5) . ?
C17 C18 1.377(6) . ?
C17 N4 1.405(5) . ?
C18 C19 1.381(7) . ?
C18 H18 0.95 . ?
C19 C20 1.369(7) . ?
C19 H19 0.95 . ?
C20 C21 1.389(6) . ?
C20 H20 0.95 . ?
C21 N5 1.340(5) . ?
C21 H21 0.95 . ?
C22 N7 1.139(5) . ?
C22 C23 1.458(7) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 N6 1.134(5) . ?
C24 C25 1.470(6) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
F1 P1 1.610(3) . ?
F2 P1 1.598(3) . ?
F3 P1 1.571(3) . ?
F4 P1 1.586(3) . ?
F5 P1 1.589(3) . ?
F6 P1 1.596(3) . ?
F7 P2 1.584(3) . ?
F8 P2 1.572(3) . ?
F9 P2 1.580(3) . ?
F10 P2 1.591(3) . ?
F11 P2 1.592(3) . ?
F12 P2 1.591(3) . ?
N1 Ru1 2.090(3) . ?
N2 Ru1 2.059(3) . ?
N3 N4 1.285(4) . ?
N3 Ru1 2.007(3) . ?
N5 Ru1 2.045(3) . ?
N6 Ru1 2.035(3) . ?
N7 Ru1 2.058(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
N1 C1 C2 123.6(4) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 118.6(4) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 118.7(4) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 120.8(4) . . ?
N1 C5 C6 115.2(4) . . ?
C4 C5 C6 124.0(4) . . ?
N2 C6 C7 121.3(4) . . ?
N2 C6 C5 115.1(3) . . ?
C7 C6 C5 123.5(4) . . ?
C8 C7 C6 119.8(4) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C9 C8 C7 119.0(4) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 119.0(4) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 123.1(4) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C16 C11 C12 120.5(4) . . ?
C16 C11 N3 121.4(4) . . ?
C12 C11 N3 118.0(4) . . ?
C13 C12 C11 119.2(4) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C14 C13 C12 120.5(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.8(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 119.6(4) . . ?
C15 C16 H16 120.2 . . ?
C11 C16 H16 120.2 . . ?
N5 C17 C18 123.0(4) . . ?
N5 C17 N4 116.8(4) . . ?
C18 C17 N4 120.1(4) . . ?
C17 C18 C19 118.4(5) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
C20 C19 C18 119.1(4) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 119.9(4) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
N5 C21 C20 121.7(4) . . ?
N5 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
N7 C22 C23 176.8(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N6 C24 C25 179.3(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C1 N1 C5 117.8(4) . . ?
C1 N1 Ru1 127.0(3) . . ?
C5 N1 Ru1 114.9(3) . . ?
C10 N2 C6 117.8(4) . . ?
C10 N2 Ru1 126.3(3) . . ?
C6 N2 Ru1 115.9(3) . . ?
N4 N3 C11 111.5(3) . . ?
N4 N3 Ru1 119.7(3) . . ?
C11 N3 Ru1 128.8(3) . . ?
N3 N4 C17 112.8(3) . . ?
C21 N5 C17 117.7(4) . . ?
C21 N5 Ru1 129.3(3) . . ?
C17 N5 Ru1 112.9(3) . . ?
C24 N6 Ru1 177.6(4) . . ?
C22 N7 Ru1 167.2(3) . . ?
F3 P1 F4 91.51(19) . . ?
F3 P1 F5 91.4(2) . . ?
F4 P1 F5 90.66(16) . . ?
F3 P1 F6 177.6(2) . . ?
F4 P1 F6 90.87(18) . . ?
F5 P1 F6 88.83(19) . . ?
F3 P1 F2 91.1(2) . . ?
F4 P1 F2 91.21(17) . . ?
F5 P1 F2 176.8(2) . . ?
F6 P1 F2 88.55(19) . . ?
F3 P1 F1 88.54(18) . . ?
F4 P1 F1 179.65(17) . . ?
F5 P1 F1 89.68(16) . . ?
F6 P1 F1 89.08(18) . . ?
F2 P1 F1 88.45(16) . . ?
F8 P2 F9 92.3(2) . . ?
F8 P2 F7 90.7(2) . . ?
F9 P2 F7 89.91(19) . . ?
F8 P2 F12 178.5(2) . . ?
F9 P2 F12 89.2(2) . . ?
F7 P2 F12 88.9(2) . . ?
F8 P2 F10 91.1(2) . . ?
F9 P2 F10 89.81(17) . . ?
F7 P2 F10 178.1(2) . . ?
F12 P2 F10 89.28(19) . . ?
F8 P2 F11 88.1(2) . . ?
F9 P2 F11 179.6(2) . . ?
F7 P2 F11 90.22(19) . . ?
F12 P2 F11 90.47(19) . . ?
F10 P2 F11 90.06(18) . . ?
N3 Ru1 N6 91.29(13) . . ?
N3 Ru1 N5 76.77(13) . . ?
N6 Ru1 N5 89.43(13) . . ?
N3 Ru1 N7 168.83(13) . . ?
N6 Ru1 N7 90.05(13) . . ?
N5 Ru1 N7 92.15(13) . . ?
N3 Ru1 N2 90.51(13) . . ?
N6 Ru1 N2 174.75(13) . . ?
N5 Ru1 N2 95.78(13) . . ?
N7 Ru1 N2 89.13(13) . . ?
N3 Ru1 N1 102.77(13) . . ?
N6 Ru1 N1 96.08(13) . . ?
N5 Ru1 N1 174.48(13) . . ?
N7 Ru1 N1 88.11(13) . . ?
N2 Ru1 N1 78.71(13) . . ?


# END of CIF

_database_code_depnum_ccdc_archive 'CCDC 1011316'
