# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

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

data_compound2_x1899fin
_database_code_depnum_ccdc_archive 'CCDC 1421200'
_audit_update_record             
;
2015-08-28 deposited with the CCDC.
2016-05-24 downloaded from the CCDC.
;

_audit_creation_date             2013-12-13T15:56:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C24 H28 Cl2 N2 O2 Ru'
_chemical_formula_weight         548.45

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.4494(7)
_cell_length_b                   12.9940(3)
_cell_length_c                   7.26840(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.813(2)
_cell_angle_gamma                90
_cell_volume                     2308.91(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    5045
_cell_measurement_theta_min      3.123
_cell_measurement_theta_max      26.909

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

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_F_000             1120
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.98512
_exptl_absorpt_correction_T_max  1

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

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.356
_diffrn_orient_matrix_ub_11      -0.0233533
_diffrn_orient_matrix_ub_12      0.0315111
_diffrn_orient_matrix_ub_13      -0.014602
_diffrn_orient_matrix_ub_21      0.0172047
_diffrn_orient_matrix_ub_22      0.0430971
_diffrn_orient_matrix_ub_23      -0.0143061
_diffrn_orient_matrix_ub_31      0.0005614
_diffrn_orient_matrix_ub_32      -0.0112869
_diffrn_orient_matrix_ub_33      -0.0954726
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0982
_diffrn_reflns_number            21965
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.951
_diffrn_reflns_theta_max         26.368
_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             4718
_reflns_number_gt                3694
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    
;
 SHELXS-2013
 Program for Crystal Structure Analysis (Release 2013-1)
 G. M. Sheldrick, Institüt für Anorganische Chemie der Universität,
 Tammanstrasse 4, D-3400 Göttingen, Germany.
 G. M. Sheldrick, Acta. Cryst., 2008, A64, 112 - 122
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 The NH-C₆H₄-COOEt substituent is completely disordered with a ratio of 
 0.521(7) : 0.479(7).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0446P)²+7.8623P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4718
_refine_ls_number_parameters     266
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.123
_refine_ls_wR_factor_gt          0.1133
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.178
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.114

#----------------------------------------------------------------------------#
#                   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
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
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'

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
Ru1 Ru 0.31916(2) 0.44641(3) 0.49379(5) 0.02076(13) Uani 1 d . .
Cl1 Cl 0.38527(5) 0.46527(9) 0.25379(16) 0.0277(3) Uani 1 d . .
Cl2 Cl 0.25173(5) 0.43455(9) 0.24404(15) 0.0271(3) Uani 1 d . .
N1 N 0.30897(17) 0.6121(3) 0.4938(5) 0.0232(9) Uani 1 d . .
C1 C 0.3826(2) 0.3899(4) 0.6860(6) 0.0277(11) Uani 1 d . .
C2 C 0.3589(2) 0.3058(4) 0.5852(6) 0.0277(11) Uani 1 d . .
H2 H 0.382 0.2604 0.5198 0.033 Uiso 1 calc . .
C3 C 0.3026(2) 0.2892(4) 0.5809(7) 0.0268(11) Uani 1 d . .
H3 H 0.2883 0.232 0.5145 0.032 Uiso 1 calc . .
C4 C 0.2660(2) 0.3562(4) 0.6740(6) 0.0256(11) Uani 1 d . .
C5 C 0.2890(2) 0.4383(4) 0.7737(6) 0.0254(11) Uani 1 d . .
H5 H 0.2657 0.4836 0.8387 0.03 Uiso 1 calc . .
C6 C 0.3464(2) 0.4552(4) 0.7795(6) 0.0257(11) Uani 1 d . .
H6 H 0.3607 0.5118 0.8478 0.031 Uiso 1 calc . .
C7 C 0.4441(2) 0.4069(5) 0.6842(7) 0.0356(13) Uani 1 d . .
H7 H 0.4564 0.3996 0.5542 0.043 Uiso 1 calc . .
C8 C 0.4616(3) 0.5121(5) 0.7514(8) 0.0455(15) Uani 1 d . .
H8A H 0.4445 0.5651 0.6736 0.068 Uiso 1 calc . .
H8B H 0.5014 0.5181 0.7452 0.068 Uiso 1 calc . .
H8C H 0.45 0.5214 0.8789 0.068 Uiso 1 calc . .
C9 C 0.4725(2) 0.3224(5) 0.7990(8) 0.0421(15) Uani 1 d . .
H9A H 0.5122 0.328 0.7855 0.063 Uiso 1 calc . .
H9B H 0.4603 0.2547 0.7558 0.063 Uiso 1 calc . .
H9C H 0.4632 0.3308 0.9288 0.063 Uiso 1 calc . .
C10 C 0.2054(2) 0.3389(5) 0.6642(7) 0.0362(13) Uani 1 d . .
H10A H 0.1866 0.3979 0.7185 0.054 Uiso 1 calc . .
H10B H 0.1963 0.2763 0.7323 0.054 Uiso 1 calc . .
H10C H 0.1938 0.3313 0.5353 0.054 Uiso 1 calc . .
C11 C 0.3545(2) 0.6703(4) 0.4849(6) 0.0284(11) Uani 1 d . .
H11 H 0.3876 0.6379 0.4501 0.034 Uiso 1 calc . .
C12 C 0.3557(2) 0.7734(4) 0.5230(6) 0.0299(12) Uani 1 d . .
H12 H 0.3889 0.8112 0.5164 0.036 Uiso 1 calc . .
C13 C 0.3076(2) 0.8213(4) 0.5713(7) 0.0294(12) Uani 1 d . .
H13 H 0.3073 0.8928 0.5985 0.035 Uiso 1 calc . .
C14 C 0.2600(2) 0.7649(4) 0.5796(6) 0.0293(12) Uani 1 d . .
H14 H 0.2268 0.7966 0.6149 0.035 Uiso 1 calc . .
C15 C 0.2613(2) 0.6596(4) 0.5352(6) 0.0254(11) Uani 1 d . .
N2 N 0.21532(18) 0.5994(3) 0.5232(6) 0.0322(10) Uani 0.521(7) d A 1
H2A H 0.2183 0.545 0.4518 0.039 Uiso 0.521(7) calc A 1
O1 O 0.0069(5) 0.6482(12) 1.026(2) 0.129(6) Uiso 0.521(7) d A 1
O2 O -0.0293(5) 0.5627(10) 0.7972(18) 0.096(4) Uiso 0.521(7) d A 1
C16 C 0.1655(6) 0.6103(8) 0.6045(16) 0.0328(15) Uiso 0.521(7) d A 1
C17 C 0.1571(5) 0.6570(10) 0.7712(16) 0.041(2) Uiso 0.521(7) d A 1
H17 H 0.187 0.6912 0.8293 0.05 Uiso 0.521(7) calc A 1
C18 C 0.1072(5) 0.6565(9) 0.8584(19) 0.066(4) Uiso 0.521(7) d A 1
H18 H 0.1035 0.6894 0.9743 0.079 Uiso 0.521(7) calc A 1
C19 C 0.0635(5) 0.6086(9) 0.7771(17) 0.057(4) Uiso 0.521(7) d A 1
C20 C 0.0704(5) 0.5601(8) 0.6131(15) 0.052(3) Uiso 0.521(7) d A 1
H20 H 0.0403 0.5259 0.5557 0.062 Uiso 0.521(7) calc A 1
C21 C 0.1205(4) 0.5604(9) 0.5300(17) 0.037(3) Uiso 0.521(7) d A 1
H21 H 0.1244 0.5249 0.4167 0.044 Uiso 0.521(7) calc A 1
C22 C 0.0078(8) 0.6054(14) 0.871(3) 0.092(6) Uiso 0.521(7) d A 1
C23 C -0.0451(7) 0.661(2) 1.118(2) 0.148(10) Uiso 0.521(7) d A 1
H23A H -0.0499 0.7339 1.1558 0.178 Uiso 0.521(7) calc A 1
H23B H -0.0465 0.6173 1.2292 0.178 Uiso 0.521(7) calc A 1
C24 C -0.0900(5) 0.6298(14) 0.980(2) 0.2 Uiso 0.521(7) d A 1
H24A H -0.1259 0.6391 1.0358 0.3 Uiso 0.521(7) calc A 1
H24B H -0.0852 0.5573 0.9463 0.3 Uiso 0.521(7) calc A 1
H24C H -0.0875 0.6727 0.8696 0.3 Uiso 0.521(7) calc A 1
N2F N 0.21532(18) 0.5994(3) 0.5232(6) 0.0322(10) Uani 0.479(7) d A 2
H2F H 0.2198 0.5382 0.4737 0.039 Uiso 0.479(7) calc A 2
O1F O -0.0098(6) 0.7190(12) 0.883(2) 0.117(6) Uiso 0.479(7) d A 2
O2F O -0.0421(8) 0.6311(14) 0.626(2) 0.143(7) Uiso 0.479(7) d A 2
C16F C 0.1618(6) 0.6224(9) 0.5797(17) 0.0328(15) Uiso 0.479(7) d A 2
C17F C 0.1501(5) 0.6814(10) 0.7341(18) 0.041(2) Uiso 0.479(7) d A 2
H17F H 0.1787 0.7142 0.8015 0.05 Uiso 0.479(7) calc A 2
C18F C 0.0962(5) 0.6916(9) 0.7883(17) 0.046(3) Uiso 0.479(7) d A 2
H18F H 0.0878 0.7267 0.899 0.055 Uiso 0.479(7) calc A 2
C19F C 0.0551(6) 0.6505(10) 0.6799(18) 0.060(4) Uiso 0.479(7) d A 2
C20F C 0.0672(6) 0.5967(9) 0.5216(18) 0.062(4) Uiso 0.479(7) d A 2
H20F H 0.0383 0.5696 0.4478 0.075 Uiso 0.479(7) calc A 2
C21F C 0.1208(5) 0.5817(10) 0.4688(19) 0.040(3) Uiso 0.479(7) d A 2
H21F H 0.1291 0.5446 0.3601 0.048 Uiso 0.479(7) calc A 2
C22F C -0.0050(9) 0.6628(15) 0.733(3) 0.098(7) Uiso 0.479(7) d A 2
C23F C -0.0633(9) 0.7370(14) 0.960(4) 0.165(12) Uiso 0.479(7) d A 2
H23C H -0.0856 0.7813 0.8774 0.198 Uiso 0.479(7) calc A 2
H23D H -0.0598 0.7711 1.0816 0.198 Uiso 0.479(7) calc A 2
C24F C -0.0900(5) 0.6298(14) 0.980(2) 0.2 Uiso 0.479(7) d A 2
H24D H -0.1265 0.6373 1.032 0.3 Uiso 0.479(7) calc A 2
H24E H -0.0673 0.5869 1.0618 0.3 Uiso 0.479(7) calc A 2
H24F H -0.093 0.597 0.8588 0.3 Uiso 0.479(7) calc A 2



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.168(4) . ?
Ru1 C2 2.169(5) . ?
Ru1 C6 2.175(5) . ?
Ru1 C5 2.176(5) . ?
Ru1 C3 2.178(5) . ?
Ru1 C4 2.197(5) . ?
Ru1 C1 2.198(5) . ?
Ru1 Cl1 2.4074(12) . ?
Ru1 Cl2 2.4396(12) . ?
N1 C11 1.348(6) . ?
N1 C15 1.356(6) . ?
C1 C6 1.407(7) . ?
C1 C2 1.433(7) . ?
C1 C7 1.521(8) . ?
C2 C3 1.392(7) . ?
C3 C4 1.426(7) . ?
C4 C5 1.403(7) . ?
C4 C10 1.499(7) . ?
C5 C6 1.420(7) . ?
C7 C8 1.511(8) . ?
C7 C9 1.539(7) . ?
C11 C12 1.368(7) . ?
C12 C13 1.382(7) . ?
C13 C14 1.377(7) . ?
C14 C15 1.406(7) . ?
C15 N2 1.372(7) . ?
N2 C16 1.370(16) . ?
O1 C22 1.25(2) . ?
O1 C23 1.454(10) . ?
O2 C22 1.19(2) . ?
C16 C17 1.373(11) . ?
C16 C21 1.380(11) . ?
C17 C18 1.381(12) . ?
C18 C19 1.365(12) . ?
C19 C20 1.361(11) . ?
C19 C22 1.53(2) . ?
C20 C21 1.374(11) . ?
C23 C24 1.532(10) . ?
O1F C22F 1.32(2) . ?
O1F C23F 1.451(10) . ?
O2F C22F 1.25(3) . ?
C16F C21F 1.383(12) . ?
C16F C17F 1.392(12) . ?
C17F C18F 1.386(12) . ?
C18F C19F 1.377(12) . ?
C19F C20F 1.381(12) . ?
C19F C22F 1.53(3) . ?
C20F C21F 1.383(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 C2 152.59(17) . . ?
N1 Ru1 C6 88.91(16) . . ?
C2 Ru1 C6 67.80(18) . . ?
N1 Ru1 C5 90.43(16) . . ?
C2 Ru1 C5 80.14(18) . . ?
C6 Ru1 C5 38.10(18) . . ?
N1 Ru1 C3 155.47(17) . . ?
C2 Ru1 C3 37.34(19) . . ?
C6 Ru1 C3 80.07(18) . . ?
C5 Ru1 C3 67.43(18) . . ?
N1 Ru1 C4 117.47(17) . . ?
C2 Ru1 C4 68.50(19) . . ?
C6 Ru1 C4 68.57(18) . . ?
C5 Ru1 C4 37.43(18) . . ?
C3 Ru1 C4 38.03(18) . . ?
N1 Ru1 C1 114.32(17) . . ?
C2 Ru1 C1 38.31(19) . . ?
C6 Ru1 C1 37.54(18) . . ?
C5 Ru1 C1 68.57(19) . . ?
C3 Ru1 C1 68.53(19) . . ?
C4 Ru1 C1 81.97(19) . . ?
N1 Ru1 Cl1 88.70(11) . . ?
C2 Ru1 Cl1 90.31(14) . . ?
C6 Ru1 Cl1 119.12(14) . . ?
C5 Ru1 Cl1 157.21(14) . . ?
C3 Ru1 Cl1 115.81(14) . . ?
C4 Ru1 Cl1 153.52(13) . . ?
C1 Ru1 Cl1 91.13(13) . . ?
N1 Ru1 Cl2 89.22(11) . . ?
C2 Ru1 Cl2 118.00(14) . . ?
C6 Ru1 Cl2 155.30(14) . . ?
C5 Ru1 Cl2 117.30(14) . . ?
C3 Ru1 Cl2 91.77(14) . . ?
C4 Ru1 Cl2 90.64(13) . . ?
C1 Ru1 Cl2 156.16(14) . . ?
Cl1 Ru1 Cl2 85.46(4) . . ?
C11 N1 C15 117.9(4) . . ?
C11 N1 Ru1 117.6(3) . . ?
C15 N1 Ru1 123.4(3) . . ?
C6 C1 C2 117.1(5) . . ?
C6 C1 C7 123.0(5) . . ?
C2 C1 C7 120.0(5) . . ?
C6 C1 Ru1 70.3(3) . . ?
C2 C1 Ru1 69.7(3) . . ?
C7 C1 Ru1 129.4(3) . . ?
C3 C2 C1 121.5(5) . . ?
C3 C2 Ru1 71.7(3) . . ?
C1 C2 Ru1 72.0(3) . . ?
C2 C3 C4 121.4(5) . . ?
C2 C3 Ru1 70.9(3) . . ?
C4 C3 Ru1 71.7(3) . . ?
C5 C4 C3 117.4(5) . . ?
C5 C4 C10 121.8(5) . . ?
C3 C4 C10 120.8(5) . . ?
C5 C4 Ru1 70.5(3) . . ?
C3 C4 Ru1 70.3(3) . . ?
C10 C4 Ru1 130.1(3) . . ?
C4 C5 C6 121.5(5) . . ?
C4 C5 Ru1 72.1(3) . . ?
C6 C5 Ru1 70.9(3) . . ?
C1 C6 C5 121.3(5) . . ?
C1 C6 Ru1 72.1(3) . . ?
C5 C6 Ru1 71.0(3) . . ?
C8 C7 C1 113.8(5) . . ?
C8 C7 C9 110.3(5) . . ?
C1 C7 C9 109.3(4) . . ?
N1 C11 C12 123.8(5) . . ?
C11 C12 C13 118.4(5) . . ?
C14 C13 C12 119.7(5) . . ?
C13 C14 C15 119.1(5) . . ?
N1 C15 N2 115.6(4) . . ?
N1 C15 C14 121.0(5) . . ?
N2 C15 C14 123.3(5) . . ?
C16 N2 C15 130.3(6) . . ?
C22 O1 C23 119.5(14) . . ?
N2 C16 C17 124.9(11) . . ?
N2 C16 C21 119.4(10) . . ?
C17 C16 C21 115.2(13) . . ?
C16 C17 C18 123.1(14) . . ?
C19 C18 C17 119.6(14) . . ?
C20 C19 C18 119.0(13) . . ?
C20 C19 C22 120.0(13) . . ?
C18 C19 C22 120.9(13) . . ?
C19 C20 C21 120.4(12) . . ?
C20 C21 C16 122.6(12) . . ?
O2 C22 O1 126(2) . . ?
O2 C22 C19 119.2(18) . . ?
O1 C22 C19 114.6(17) . . ?
O1 C23 C24 106.8(9) . . ?
C22F O1F C23F 120.0(19) . . ?
C21F C16F C17F 121.7(15) . . ?
C18F C17F C16F 119.3(14) . . ?
C19F C18F C17F 119.3(13) . . ?
C18F C19F C20F 120.6(14) . . ?
C18F C19F C22F 120.6(14) . . ?
C20F C19F C22F 118.7(14) . . ?
C19F C20F C21F 121.1(14) . . ?
C16F C21F C20F 117.7(14) . . ?
O2F C22F O1F 129(2) . . ?
O2F C22F C19F 120(2) . . ?
O1F C22F C19F 111.2(18) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A Cl2 0.88 2.25 3.090(4) 160.7 .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound3_x1887fin
_database_code_depnum_ccdc_archive 'CCDC 1421201'
_audit_update_record             
;
2015-08-28 deposited with the CCDC.
2016-05-24 downloaded from the CCDC.
;

_audit_creation_date             2013-10-18T17:51:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C24 H26 Cl8 N2 O2 Ru'
_chemical_formula_weight         759.14

#----------------------------------------------------------------------------#
#                   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                   10.6312(4)
_cell_length_b                   11.2465(4)
_cell_length_c                   13.7626(4)
_cell_angle_alpha                89.789(3)
_cell_angle_beta                 78.641(3)
_cell_angle_gamma                71.348(3)
_cell_volume                     1525.43(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    5868
_cell_measurement_theta_min      3.236
_cell_measurement_theta_max      28.48

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

_exptl_crystal_description       irregular
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_F_000             760
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.24
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.99323
_exptl_absorpt_correction_T_max  1

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

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.356
_diffrn_orient_matrix_ub_11      -0.0632958
_diffrn_orient_matrix_ub_12      0.043828
_diffrn_orient_matrix_ub_13      -0.0044003
_diffrn_orient_matrix_ub_21      -0.0276352
_diffrn_orient_matrix_ub_22      -0.0496513
_diffrn_orient_matrix_ub_23      -0.0000215
_diffrn_orient_matrix_ub_31      -0.0202412
_diffrn_orient_matrix_ub_32      0.0079277
_diffrn_orient_matrix_ub_33      0.0524915
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_number            19673
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.802
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_number_total             6231
_reflns_number_gt                4964
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    
;
 SIR92
 A. Altomare, G. Cascarano, C. Giacovazzo and A. Guagliardi,
 J. Appl. Crystallogr. 1993, 26, 343-350.
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed

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

_refine_special_details          
;
 One CHCl3 solvent molecule (Cl3, Cl4, Cl5 and C23) is slightly disordered
 with a ratio of 0.87(1):0.13(1). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0396P)²+0.5569P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6231
_refine_ls_number_parameters     360
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.0914
_refine_ls_wR_factor_gt          0.0848
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.259
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.097

#----------------------------------------------------------------------------#
#                   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
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
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'

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
Ru1 Ru 0.09200(3) 0.39739(3) 0.29958(2) 0.01916(9) Uani 1 d . .
Cl1 Cl 0.16711(9) 0.57764(8) 0.30083(7) 0.0275(2) Uani 1 d . .
Cl2 Cl -0.13179(8) 0.55015(8) 0.30580(6) 0.02293(19) Uani 1 d . .
O1 O -0.3211(3) -0.0172(2) -0.0266(2) 0.0303(6) Uani 1 d . .
O2 O -0.5064(3) 0.1176(2) 0.06992(18) 0.0312(6) Uani 1 d . .
N1 N 0.1364(3) 0.3992(3) 0.1387(2) 0.0213(6) Uani 1 d . .
N2 N -0.0610(3) 0.3610(3) 0.1266(2) 0.0240(7) Uani 1 d . .
C1 C 0.2629(4) 0.2850(3) 0.3633(2) 0.0249(8) Uani 1 d . .
C2 C 0.1477(4) 0.3416(3) 0.4415(2) 0.0232(8) Uani 1 d . .
H2 H 0.1571 0.3897 0.4946 0.028 Uiso 1 calc . .
C3 C 0.0227(4) 0.3276(3) 0.4414(2) 0.0240(8) Uani 1 d . .
H3 H -0.0516 0.3667 0.4943 0.029 Uiso 1 calc . .
C4 C 0.0030(4) 0.2559(3) 0.3636(3) 0.0270(8) Uani 1 d . .
C5 C 0.1152(4) 0.1991(3) 0.2875(3) 0.0270(8) Uani 1 d . .
H5 H 0.1058 0.1498 0.2353 0.032 Uiso 1 calc . .
C6 C 0.2425(4) 0.2137(3) 0.2871(3) 0.0256(8) Uani 1 d . .
H6 H 0.3166 0.1744 0.2339 0.031 Uiso 1 calc . .
C7 C 0.3991(4) 0.3018(4) 0.3592(3) 0.0309(9) Uani 1 d . .
H7 H 0.4232 0.3388 0.2948 0.037 Uiso 1 calc . .
C8 C 0.4018(4) 0.3892(4) 0.4418(3) 0.0414(10) Uani 1 d . .
H8A H 0.3348 0.4722 0.44 0.062 Uiso 1 calc . .
H8B H 0.4925 0.3973 0.4328 0.062 Uiso 1 calc . .
H8C H 0.3801 0.3547 0.5061 0.062 Uiso 1 calc . .
C9 C 0.5064(4) 0.1724(4) 0.3578(3) 0.0438(11) Uani 1 d . .
H9A H 0.4871 0.1346 0.4209 0.066 Uiso 1 calc . .
H9B H 0.5964 0.1819 0.3485 0.066 Uiso 1 calc . .
H9C H 0.5043 0.118 0.3031 0.066 Uiso 1 calc . .
C10 C -0.1346(4) 0.2476(4) 0.3642(3) 0.0367(10) Uani 1 d . .
H10A H -0.1355 0.2121 0.2995 0.055 Uiso 1 calc . .
H10B H -0.2021 0.3319 0.3773 0.055 Uiso 1 calc . .
H10C H -0.1564 0.1934 0.4162 0.055 Uiso 1 calc . .
C11 C 0.2562(4) 0.4119(3) 0.0956(3) 0.0276(8) Uani 1 d . .
H11 H 0.3064 0.4378 0.1364 0.033 Uiso 1 calc . .
C12 C 0.3091(4) 0.3893(4) -0.0043(3) 0.0334(9) Uani 1 d . .
H12 H 0.3959 0.3957 -0.0316 0.04 Uiso 1 calc . .
C13 C 0.2339(4) 0.3569(4) -0.0646(3) 0.0318(9) Uani 1 d . .
H13 H 0.2682 0.3408 -0.1341 0.038 Uiso 1 calc . .
C14 C 0.1096(4) 0.3482(3) -0.0228(3) 0.0272(8) Uani 1 d . .
H14 H 0.0552 0.3292 -0.0636 0.033 Uiso 1 calc . .
C15 C 0.0631(3) 0.3674(3) 0.0794(2) 0.0222(8) Uani 1 d . .
C16 C -0.1370(4) 0.2941(3) 0.0953(2) 0.0225(8) Uani 1 d . .
C17 C -0.0809(4) 0.1884(3) 0.0292(3) 0.0257(8) Uani 1 d . .
H17 H 0.0131 0.1617 -0.0004 0.031 Uiso 1 calc . .
C18 C -0.1621(4) 0.1225(3) 0.0065(3) 0.0248(8) Uani 1 d . .
H18 H -0.1238 0.0519 -0.0402 0.03 Uiso 1 calc . .
C19 C -0.2982(4) 0.1575(3) 0.0508(2) 0.0236(8) Uani 1 d . .
C20 C -0.3541(4) 0.2639(3) 0.1162(3) 0.0264(8) Uani 1 d . .
H20 H -0.4479 0.2899 0.146 0.032 Uiso 1 calc . .
C21 C -0.2751(4) 0.3317(3) 0.1382(3) 0.0275(8) Uani 1 d . .
H21 H -0.3146 0.4044 0.1827 0.033 Uiso 1 calc . .
C22 C -0.3846(4) 0.0853(3) 0.0325(3) 0.0247(8) Uani 1 d . .
H1O1 H -0.379(4) -0.047(4) -0.036(3) 0.038(13) Uiso 1 d . .
H1N2 H -0.103(4) 0.412(3) 0.1880(19) 0.041(12) Uiso 1 d . .
Cl3 Cl 0.5185(7) 0.6612(5) 0.3037(4) 0.0472(8) Uani 0.873(8) d A 1
Cl4 Cl 0.32908(17) 0.88693(18) 0.4115(2) 0.0432(5) Uani 0.873(8) d A 1
Cl5 Cl 0.34527(19) 0.8490(3) 0.20342(12) 0.0692(9) Uani 0.873(8) d A 1
C23 C 0.3593(8) 0.7756(5) 0.3137(4) 0.0318(11) Uani 0.873(8) d A 1
H23 H 0.2887 0.7332 0.3285 0.038 Uiso 0.873(8) calc A 1
Cl3F Cl 0.517(5) 0.649(4) 0.314(3) 0.0472(8) Uani 0.127(8) d A 2
Cl4F Cl 0.3356(17) 0.8961(15) 0.3756(15) 0.056(5) Uiso 0.127(8) d A 2
Cl5F Cl 0.3419(13) 0.7828(19) 0.1857(10) 0.059(4) Uiso 0.127(8) d A 2
C23F C 0.359(5) 0.756(3) 0.3075(19) 0.0318(11) Uani 0.127(8) d A 2
H23F H 0.2875 0.72 0.3396 0.038 Uiso 0.127(8) calc A 2
Cl6 Cl -0.12475(14) -0.06697(12) 0.21606(8) 0.0579(3) Uani 1 d . .
Cl7 Cl -0.01135(12) -0.08922(10) 0.39262(9) 0.0460(3) Uani 1 d . .
Cl8 Cl -0.27227(11) -0.11918(10) 0.39972(8) 0.0429(3) Uani 1 d . .
C24 C -0.1102(4) -0.1441(4) 0.3265(3) 0.0338(9) Uani 1 d . .
H24 H -0.0652 -0.2364 0.3096 0.041 Uiso 1 calc . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C6 2.154(3) . ?
Ru1 C5 2.167(3) . ?
Ru1 N1 2.172(3) . ?
Ru1 C3 2.181(3) . ?
Ru1 C2 2.183(3) . ?
Ru1 C1 2.195(3) . ?
Ru1 C4 2.197(4) . ?
Ru1 Cl1 2.4059(9) . ?
Ru1 Cl2 2.4343(8) . ?
O1 C22 1.319(4) . ?
O1 H1O1 0.82(4) . ?
O2 C22 1.229(4) . ?
N1 C11 1.347(4) . ?
N1 C15 1.353(4) . ?
N2 C15 1.376(4) . ?
N2 C16 1.390(4) . ?
N2 H1N2 0.967(18) . ?
C1 C6 1.413(5) . ?
C1 C2 1.432(5) . ?
C1 C7 1.509(5) . ?
C2 C3 1.387(5) . ?
C2 H2 0.95 . ?
C3 C4 1.429(5) . ?
C3 H3 0.95 . ?
C4 C5 1.397(5) . ?
C4 C10 1.494(5) . ?
C5 C6 1.413(5) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C8 1.517(5) . ?
C7 C9 1.533(5) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 C12 1.371(5) . ?
C11 H11 0.95 . ?
C12 C13 1.382(5) . ?
C12 H12 0.95 . ?
C13 C14 1.367(5) . ?
C13 H13 0.95 . ?
C14 C15 1.390(5) . ?
C14 H14 0.95 . ?
C16 C17 1.391(5) . ?
C16 C21 1.395(5) . ?
C17 C18 1.382(5) . ?
C17 H17 0.95 . ?
C18 C19 1.382(5) . ?
C18 H18 0.95 . ?
C19 C20 1.391(5) . ?
C19 C22 1.462(5) . ?
C20 C21 1.375(5) . ?
C20 H20 0.95 . ?
C21 H21 0.95 . ?
Cl3 C23 1.748(5) . ?
Cl4 C23 1.751(5) . ?
Cl5 C23 1.735(5) . ?
C23 H23 1 . ?
Cl3F C23F 1.747(19) . ?
Cl4F C23F 1.759(19) . ?
Cl5F C23F 1.736(18) . ?
C23F H23F 1 . ?
Cl6 C24 1.756(4) . ?
Cl7 C24 1.764(4) . ?
Cl8 C24 1.752(4) . ?
C24 H24 1 . ?

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 Ru1 C5 38.18(13) . . ?
C6 Ru1 N1 88.82(11) . . ?
C5 Ru1 N1 90.02(12) . . ?
C6 Ru1 C3 79.98(13) . . ?
C5 Ru1 C3 67.46(13) . . ?
N1 Ru1 C3 155.08(12) . . ?
C6 Ru1 C2 67.80(13) . . ?
C5 Ru1 C2 80.13(13) . . ?
N1 Ru1 C2 152.82(12) . . ?
C3 Ru1 C2 37.06(13) . . ?
C6 Ru1 C1 37.92(13) . . ?
C5 Ru1 C1 69.02(14) . . ?
N1 Ru1 C1 114.65(12) . . ?
C3 Ru1 C1 68.36(13) . . ?
C2 Ru1 C1 38.18(12) . . ?
C6 Ru1 C4 68.47(14) . . ?
C5 Ru1 C4 37.34(13) . . ?
N1 Ru1 C4 117.01(12) . . ?
C3 Ru1 C4 38.09(13) . . ?
C2 Ru1 C4 68.30(13) . . ?
C1 Ru1 C4 82.07(14) . . ?
C6 Ru1 Cl1 117.92(11) . . ?
C5 Ru1 Cl1 155.99(10) . . ?
N1 Ru1 Cl1 86.41(8) . . ?
C3 Ru1 Cl1 118.51(10) . . ?
C2 Ru1 Cl1 92.39(10) . . ?
C1 Ru1 Cl1 90.98(10) . . ?
C4 Ru1 Cl1 156.39(10) . . ?
C6 Ru1 Cl2 156.68(11) . . ?
C5 Ru1 Cl2 118.54(10) . . ?
N1 Ru1 Cl2 90.02(8) . . ?
C3 Ru1 Cl2 91.64(9) . . ?
C2 Ru1 Cl2 116.97(9) . . ?
C1 Ru1 Cl2 154.80(9) . . ?
C4 Ru1 Cl2 91.50(10) . . ?
Cl1 Ru1 Cl2 85.23(3) . . ?
C22 O1 H1O1 107(3) . . ?
C11 N1 C15 118.0(3) . . ?
C11 N1 Ru1 117.1(2) . . ?
C15 N1 Ru1 123.9(2) . . ?
C15 N2 C16 128.3(3) . . ?
C15 N2 H1N2 116(2) . . ?
C16 N2 H1N2 115(2) . . ?
C6 C1 C2 116.5(3) . . ?
C6 C1 C7 120.7(3) . . ?
C2 C1 C7 122.8(3) . . ?
C6 C1 Ru1 69.47(19) . . ?
C2 C1 Ru1 70.48(19) . . ?
C7 C1 Ru1 129.3(2) . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 Ru1 71.4(2) . . ?
C1 C2 Ru1 71.34(18) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
Ru1 C2 H2 130.8 . . ?
C2 C3 C4 121.6(3) . . ?
C2 C3 Ru1 71.54(19) . . ?
C4 C3 Ru1 71.54(19) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
Ru1 C3 H3 130.5 . . ?
C5 C4 C3 117.4(3) . . ?
C5 C4 C10 122.7(3) . . ?
C3 C4 C10 119.9(3) . . ?
C5 C4 Ru1 70.2(2) . . ?
C3 C4 Ru1 70.4(2) . . ?
C10 C4 Ru1 128.8(2) . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 Ru1 72.5(2) . . ?
C6 C5 Ru1 70.4(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
Ru1 C5 H5 130.4 . . ?
C1 C6 C5 121.9(3) . . ?
C1 C6 Ru1 72.62(19) . . ?
C5 C6 Ru1 71.4(2) . . ?
C1 C6 H6 119 . . ?
C5 C6 H6 119 . . ?
Ru1 C6 H6 129.5 . . ?
C1 C7 C8 114.4(3) . . ?
C1 C7 C9 109.1(3) . . ?
C8 C7 C9 110.8(3) . . ?
C1 C7 H7 107.4 . . ?
C8 C7 H7 107.4 . . ?
C9 C7 H7 107.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 123.0(4) . . ?
N1 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C11 C12 C13 118.7(4) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C14 C13 C12 119.1(3) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 119.8(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
N1 C15 N2 115.6(3) . . ?
N1 C15 C14 121.3(3) . . ?
N2 C15 C14 123.0(3) . . ?
N2 C16 C17 123.5(3) . . ?
N2 C16 C21 117.1(3) . . ?
C17 C16 C21 119.2(3) . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120 . . ?
C16 C17 H17 120 . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 118.9(3) . . ?
C18 C19 C22 122.2(3) . . ?
C20 C19 C22 119.0(3) . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C16 120.1(3) . . ?
C20 C21 H21 119.9 . . ?
C16 C21 H21 119.9 . . ?
O2 C22 O1 123.0(3) . . ?
O2 C22 C19 122.5(3) . . ?
O1 C22 C19 114.5(3) . . ?
Cl5 C23 Cl3 111.1(4) . . ?
Cl5 C23 Cl4 110.3(3) . . ?
Cl3 C23 Cl4 110.7(3) . . ?
Cl5 C23 H23 108.2 . . ?
Cl3 C23 H23 108.2 . . ?
Cl4 C23 H23 108.2 . . ?
Cl5F C23F Cl3F 112(2) . . ?
Cl5F C23F Cl4F 111.6(16) . . ?
Cl3F C23F Cl4F 109(2) . . ?
Cl5F C23F H23F 108.1 . . ?
Cl3F C23F H23F 108.1 . . ?
Cl4F C23F H23F 108.1 . . ?
Cl8 C24 Cl6 109.5(2) . . ?
Cl8 C24 Cl7 110.1(2) . . ?
Cl6 C24 Cl7 110.6(2) . . ?
Cl8 C24 H24 108.8 . . ?
Cl6 C24 H24 108.8 . . ?
Cl7 C24 H24 108.8 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1O1 O2 0.82(4) 1.78(4) 2.599(4) 174(4) 2_455
N2 H1N2 Cl2 0.967(18) 2.16(2) 3.076(3) 158(3) .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound4_x2063fin
_database_code_depnum_ccdc_archive 'CCDC 1421202'
_audit_update_record             
;
2015-08-28 deposited with the CCDC.
2016-05-24 downloaded from the CCDC.
;

_audit_creation_date             2014-08-12T13:43:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C19 H26 Cl F6 N2 O2 P Ru'
_chemical_formula_weight         595.91
_chemical_absolute_configuration ad

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

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

_cell_length_a                   14.4104(2)
_cell_length_b                   17.1226(2)
_cell_length_c                   9.19520(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2268.86(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    14145
_cell_measurement_theta_min      2.517
_cell_measurement_theta_max      32.103

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

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_F_000             1200
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34a (release 02-06-2014 CrysAlis171 .NET)
        (compiled Jun  2 2014,16:24:16)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.98414
_exptl_absorpt_correction_T_max  1

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

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.356
_diffrn_orient_matrix_ub_11      0.0220091
_diffrn_orient_matrix_ub_12      0.0369028
_diffrn_orient_matrix_ub_13      -0.0061939
_diffrn_orient_matrix_ub_21      -0.0429233
_diffrn_orient_matrix_ub_22      0.0171308
_diffrn_orient_matrix_ub_23      -0.0201812
_diffrn_orient_matrix_ub_31      -0.0098347
_diffrn_orient_matrix_ub_32      0.0077651
_diffrn_orient_matrix_ub_33      0.0741905
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_number            27351
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.379
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_number_total             6889
_reflns_number_gt                6396
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34a (release 02-06-2014 CrysAlis171 .NET)
        (compiled Jun  2 2014,16:24:16)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34a (release 02-06-2014 CrysAlis171 .NET)
        (compiled Jun  2 2014,16:24:16)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34a (release 02-06-2014 CrysAlis171 .NET)
        (compiled Jun  2 2014,16:24:16)
;
_computing_structure_solution    
;
 SIR92
 A. Altomare, G. Cascarano, C. Giacovazzo and A. Guagliardi,
 J. Appl. Crystallogr. 1993, 26, 343-350.
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed

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

_refine_special_details          
;
Anisotropic refinement of all non-hydrogen atoms, except the minor 15% 
disordered part of the structure. 

Excluding H(1N2), H(16A), H(16B), H(17A) and H(17B) all hydrogen atoms 
were calculated on idealized positions. 

The [PF₆]⁻ and Cl⁻ anion and the substituent CH₂-NH-CH₂-COOMe 
are disordered with a ratio of 0.854(4) : 0.146(4).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0296P)²+1.6102P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6889
_refine_ls_number_parameters     364
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0689
_refine_ls_wR_factor_gt          0.0668
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 2749 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.029(11)
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.07

#----------------------------------------------------------------------------#
#                   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
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
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'

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
Ru1 Ru 0.78741(2) 0.52945(2) 0.29763(3) 0.01780(6) Uani 1 d . .
Cl1 Cl 0.87604(13) 0.43734(8) 0.16073(15) 0.0281(3) Uani 0.854(4) d A .
P1 P 0.46848(17) 0.6408(2) 0.1885(3) 0.0301(4) Uani 0.854(4) d A 1
F1 F 0.4745(3) 0.7141(2) 0.2914(6) 0.0625(12) Uani 0.854(4) d A 1
F2 F 0.4308(5) 0.6943(3) 0.0648(5) 0.095(2) Uani 0.854(4) d A 1
F3 F 0.3638(2) 0.6265(3) 0.2477(4) 0.0563(11) Uani 0.854(4) d A 1
F4 F 0.5044(3) 0.5847(3) 0.3150(5) 0.0714(13) Uani 0.854(4) d A 1
F5 F 0.5722(3) 0.6492(3) 0.1456(5) 0.0609(12) Uani 0.854(4) d A 1
F6 F 0.4598(3) 0.5690(2) 0.0801(5) 0.0603(12) Uani 0.854(4) d A 1
N1 N 0.7777(2) 0.58507(19) 0.0954(3) 0.0224(6) Uani 1 d . .
C1 C 0.8402(3) 0.4889(2) 0.5120(4) 0.0269(8) Uani 1 d . .
C2 C 0.8982(3) 0.5500(2) 0.4575(4) 0.0267(8) Uani 1 d . .
H2 H 0.9631 0.5413 0.4493 0.032 Uiso 1 calc . .
C3 C 0.8615(3) 0.6221(2) 0.4160(4) 0.0245(7) Uani 1 d . .
H3 H 0.902 0.6618 0.3818 0.029 Uiso 1 calc . .
C4 C 0.7643(3) 0.6370(2) 0.4243(4) 0.0242(7) Uani 1 d . .
C5 C 0.7068(3) 0.5769(2) 0.4764(4) 0.0242(7) Uani 1 d . .
H5 H 0.6417 0.585 0.4818 0.029 Uiso 1 calc . .
C6 C 0.7454(3) 0.5034(2) 0.5216(4) 0.0244(7) Uani 1 d . .
H6 H 0.7054 0.464 0.5588 0.029 Uiso 1 calc . .
C7 C 0.8843(4) 0.4121(3) 0.5584(6) 0.0422(11) Uani 1 d . .
H7 H 0.9477 0.4094 0.5144 0.051 Uiso 1 calc . .
C8 C 0.8325(4) 0.3401(3) 0.5139(6) 0.0457(12) Uani 1 d . .
H8A H 0.7716 0.3395 0.5613 0.069 Uiso 1 calc . .
H8B H 0.8677 0.2937 0.5433 0.069 Uiso 1 calc . .
H8C H 0.8243 0.3399 0.4081 0.069 Uiso 1 calc . .
C9 C 0.8955(6) 0.4153(4) 0.7243(7) 0.083(3) Uani 1 d . .
H9A H 0.8342 0.414 0.7703 0.124 Uiso 1 calc . .
H9B H 0.9274 0.4637 0.7515 0.124 Uiso 1 calc . .
H9C H 0.932 0.3704 0.7571 0.124 Uiso 1 calc . .
C10 C 0.7261(3) 0.7147(3) 0.3776(5) 0.0336(9) Uani 1 d . .
H10A H 0.6621 0.7081 0.344 0.05 Uiso 1 calc . .
H10B H 0.7641 0.7357 0.2983 0.05 Uiso 1 calc . .
H10C H 0.7273 0.7509 0.4601 0.05 Uiso 1 calc . .
C11 C 0.8297(4) 0.6463(2) 0.0549(4) 0.0336(9) Uani 1 d . .
H11 H 0.8739 0.6665 0.1216 0.04 Uiso 1 calc . .
C12 C 0.8216(4) 0.6807(3) -0.0792(5) 0.0480(13) Uani 1 d . .
H12 H 0.8597 0.7239 -0.1045 0.058 Uiso 1 calc . .
C13 C 0.7574(5) 0.6518(3) -0.1767(4) 0.0492(14) Uani 1 d . .
H13 H 0.7505 0.675 -0.27 0.059 Uiso 1 calc . .
C14 C 0.7033(3) 0.5886(3) -0.1366(4) 0.0351(10) Uani 1 d . .
H14 H 0.6581 0.5679 -0.2013 0.042 Uiso 1 calc . .
C15 C 0.7164(3) 0.5559(2) 0.0001(4) 0.0240(7) Uani 1 d . .
O1 O 0.5691(3) 0.28121(19) 0.1833(4) 0.0335(8) Uani 0.854(4) d A 1
O2 O 0.4934(2) 0.3956(2) 0.1681(4) 0.0363(9) Uani 0.854(4) d A 1
N2 N 0.6659(3) 0.4749(2) 0.2030(4) 0.0197(7) Uani 0.854(4) d A 1
C16 C 0.6655(3) 0.4841(2) 0.0449(4) 0.0247(7) Uani 0.854(4) d A 1
C17 C 0.6532(4) 0.3925(3) 0.2443(6) 0.0245(9) Uani 0.854(4) d A 1
C18 C 0.5629(4) 0.3585(3) 0.1919(5) 0.0261(10) Uani 0.854(4) d A 1
C19 C 0.4825(5) 0.2411(4) 0.1545(8) 0.0430(15) Uani 0.854(4) d A 1
H19A H 0.4358 0.2576 0.2256 0.065 Uiso 0.854(4) calc A 1
H19B H 0.4921 0.1846 0.1621 0.065 Uiso 0.854(4) calc A 1
H19C H 0.461 0.254 0.0563 0.065 Uiso 0.854(4) calc A 1
Cl1F Cl 0.9080(7) 0.4445(6) 0.1816(10) 0.030(2) Uiso 0.146(4) d A 2
P1F P 0.4549(13) 0.6446(13) 0.206(2) 0.0301(4) Uani 0.146(4) d A 2
F1F F 0.458(2) 0.636(2) 0.036(2) 0.088(5) Uiso 0.146(4) d A 2
F2F F 0.428(2) 0.5575(13) 0.221(3) 0.088(5) Uiso 0.146(4) d A 2
F3F F 0.3514(17) 0.6680(18) 0.146(3) 0.088(5) Uiso 0.146(4) d A 2
F4F F 0.484(2) 0.7327(14) 0.215(4) 0.088(5) Uiso 0.146(4) d A 2
F5F F 0.5551(17) 0.6226(19) 0.240(4) 0.088(5) Uiso 0.146(4) d A 2
F6F F 0.412(2) 0.6579(17) 0.361(2) 0.088(5) Uiso 0.146(4) d A 2
O1F O 0.5018(11) 0.3240(10) 0.2193(18) 0.022(4) Uiso 0.146(4) d A 2
O2F O 0.6421(12) 0.3000(10) 0.1233(18) 0.022(4) Uiso 0.146(4) d A 2
N2F N 0.7010(13) 0.4493(12) 0.1861(18) 0.013(4) Uiso 0.146(4) d A 2
H1NF H 0.7418 0.4046 0.1579 0.016 Uiso 0.146(4) calc A 2
C16F C 0.6655(3) 0.4841(2) 0.0449(4) 0.0247(7) Uani 0.146(4) d A 2
H16F H 0.6711 0.4445 -0.0331 0.03 Uiso 0.146(4) calc A 2
H16G H 0.5989 0.4968 0.0561 0.03 Uiso 0.146(4) calc A 2
C17F C 0.6208(18) 0.4144(14) 0.268(2) 0.026(7) Uiso 0.146(4) d A 2
H17F H 0.5683 0.4517 0.2689 0.031 Uiso 0.146(4) calc A 2
H17G H 0.6393 0.4039 0.3695 0.031 Uiso 0.146(4) calc A 2
C18F C 0.5909(17) 0.3385(17) 0.195(4) 0.040(12) Uiso 0.146(4) d A 2
C19F C 0.450(4) 0.263(3) 0.152(8) 0.08(2) Uiso 0.146(4) d A 2
H19D H 0.4238 0.2828 0.0604 0.125 Uiso 0.146(4) calc A 2
H19E H 0.4003 0.2466 0.2165 0.125 Uiso 0.146(4) calc A 2
H19F H 0.4915 0.2192 0.1312 0.125 Uiso 0.146(4) calc A 2
H1N2 H 0.614(6) 0.502(5) 0.222(8) 0.06(2) Uiso 0.854(4) d A 1
H16A H 0.696(4) 0.438(3) 0.000(6) 0.026(14) Uiso 0.854(4) d A 1
H16B H 0.614(5) 0.483(4) -0.002(7) 0.039(17) Uiso 0.854(4) d A 1
H17A H 0.658(5) 0.387(3) 0.342(7) 0.03 Uiso 0.854(4) d A 1
H17B H 0.704(4) 0.365(3) 0.201(6) 0.023(13) Uiso 0.854(4) d A 1



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.094(3) . ?
Ru1 N2F 2.118(18) . ?
Ru1 N2 2.167(4) . ?
Ru1 C5 2.171(4) . ?
Ru1 C6 2.193(4) . ?
Ru1 C2 2.199(4) . ?
Ru1 C3 2.200(4) . ?
Ru1 C4 2.204(4) . ?
Ru1 C1 2.224(4) . ?
Ru1 Cl1 2.3881(12) . ?
Ru1 Cl1F 2.505(10) . ?
Cl1 Cl1F 0.514(10) . ?
P1 F5 1.552(4) . ?
P1 F2 1.557(5) . ?
P1 F1 1.574(4) . ?
P1 F6 1.588(5) . ?
P1 F4 1.595(5) . ?
P1 F3 1.622(4) . ?
N1 C15 1.341(5) . ?
N1 C11 1.341(5) . ?
C1 C6 1.391(6) . ?
C1 C2 1.430(5) . ?
C1 C7 1.523(6) . ?
C2 C3 1.395(5) . ?
C2 H2 0.95 . ?
C3 C4 1.427(5) . ?
C3 H3 0.95 . ?
C4 C5 1.405(5) . ?
C4 C10 1.501(6) . ?
C5 C6 1.437(6) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C8 1.498(7) . ?
C7 C9 1.535(7) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 C12 1.371(6) . ?
C11 H11 0.95 . ?
C12 C13 1.380(8) . ?
C12 H12 0.95 . ?
C13 C14 1.385(7) . ?
C13 H13 0.95 . ?
C14 C15 1.388(5) . ?
C14 H14 0.95 . ?
C15 C16 1.490(6) . ?
O1 C18 1.329(6) . ?
O1 C19 1.448(6) . ?
O2 C18 1.206(7) . ?
N2 C16 1.462(5) . ?
N2 C17 1.472(6) . ?
N2 H1N2 0.89(8) . ?
C16 H16A 0.99(6) . ?
C16 H16B 0.86(7) . ?
C17 C18 1.504(6) . ?
C17 H17A 0.91(6) . ?
C17 H17B 0.96(5) . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
P1F F5F 1.53(2) . ?
P1F F2F 1.54(2) . ?
P1F F1F 1.56(2) . ?
P1F F4F 1.57(2) . ?
P1F F6F 1.58(2) . ?
P1F F3F 1.64(2) . ?
O1F C18F 1.33(2) . ?
O1F C19F 1.42(3) . ?
O2F C18F 1.19(2) . ?
N2F C17F 1.50(2) . ?
N2F H1NF 1 . ?
C17F C18F 1.53(2) . ?
C17F H17F 0.99 . ?
C17F H17G 0.99 . ?
C19F H19D 0.98 . ?
C19F H19E 0.98 . ?
C19F H19F 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N2F 79.9(4) . . ?
N1 Ru1 N2 77.61(13) . . ?
N1 Ru1 C5 117.80(14) . . ?
N2F Ru1 C5 107.1(6) . . ?
N2 Ru1 C5 91.89(15) . . ?
N1 Ru1 C6 155.25(14) . . ?
N2F Ru1 C6 99.3(5) . . ?
N2 Ru1 C6 93.80(14) . . ?
C5 Ru1 C6 38.46(16) . . ?
N1 Ru1 C2 124.71(14) . . ?
N2F Ru1 C2 148.7(5) . . ?
N2 Ru1 C2 157.57(14) . . ?
C5 Ru1 C2 79.78(15) . . ?
C6 Ru1 C2 66.75(14) . . ?
N1 Ru1 C3 98.29(13) . . ?
N2F Ru1 C3 172.8(6) . . ?
N2 Ru1 C3 154.38(16) . . ?
C5 Ru1 C3 67.37(15) . . ?
C6 Ru1 C3 79.38(14) . . ?
C2 Ru1 C3 36.98(14) . . ?
N1 Ru1 C4 94.52(13) . . ?
N2F Ru1 C4 135.1(6) . . ?
N2 Ru1 C4 116.74(15) . . ?
C5 Ru1 C4 37.46(15) . . ?
C6 Ru1 C4 68.40(15) . . ?
C2 Ru1 C4 67.85(15) . . ?
C3 Ru1 C4 37.81(14) . . ?
N1 Ru1 C1 162.18(14) . . ?
N2F Ru1 C1 115.4(4) . . ?
N2 Ru1 C1 119.85(14) . . ?
C5 Ru1 C1 68.19(16) . . ?
C6 Ru1 C1 36.71(15) . . ?
C2 Ru1 C1 37.73(14) . . ?
C3 Ru1 C1 67.68(14) . . ?
C4 Ru1 C1 81.03(15) . . ?
N1 Ru1 Cl1 82.42(9) . . ?
N2F Ru1 Cl1 68.4(6) . . ?
N2 Ru1 Cl1 86.32(12) . . ?
C5 Ru1 Cl1 158.85(11) . . ?
C6 Ru1 Cl1 120.57(12) . . ?
C2 Ru1 Cl1 93.99(12) . . ?
C3 Ru1 Cl1 118.50(12) . . ?
C4 Ru1 Cl1 155.66(11) . . ?
C1 Ru1 Cl1 94.50(12) . . ?
N1 Ru1 Cl1F 86.1(2) . . ?
N2F Ru1 Cl1F 79.9(6) . . ?
C5 Ru1 Cl1F 155.7(2) . . ?
C6 Ru1 Cl1F 118.3(2) . . ?
C2 Ru1 Cl1F 82.7(3) . . ?
C3 Ru1 Cl1F 107.0(3) . . ?
C4 Ru1 Cl1F 144.6(3) . . ?
C1 Ru1 Cl1F 87.7(3) . . ?
Cl1 Ru1 Cl1F 11.7(2) . . ?
Cl1F Cl1 Ru1 97.2(11) . . ?
F5 P1 F2 95.5(4) . . ?
F5 P1 F1 91.5(3) . . ?
F2 P1 F1 89.4(3) . . ?
F5 P1 F6 89.3(2) . . ?
F2 P1 F6 88.3(3) . . ?
F1 P1 F6 177.6(4) . . ?
F5 P1 F4 85.9(3) . . ?
F2 P1 F4 178.4(4) . . ?
F1 P1 F4 91.4(3) . . ?
F6 P1 F4 90.9(3) . . ?
F5 P1 F3 173.9(4) . . ?
F2 P1 F3 90.6(3) . . ?
F1 P1 F3 88.3(2) . . ?
F6 P1 F3 91.2(3) . . ?
F4 P1 F3 88.0(3) . . ?
C15 N1 C11 118.5(3) . . ?
C15 N1 Ru1 117.1(3) . . ?
C11 N1 Ru1 124.4(3) . . ?
C6 C1 C2 117.8(4) . . ?
C6 C1 C7 123.1(4) . . ?
C2 C1 C7 119.0(4) . . ?
C6 C1 Ru1 70.4(2) . . ?
C2 C1 Ru1 70.2(2) . . ?
C7 C1 Ru1 131.4(3) . . ?
C3 C2 C1 121.4(4) . . ?
C3 C2 Ru1 71.6(2) . . ?
C1 C2 Ru1 72.1(2) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
Ru1 C2 H2 129.6 . . ?
C2 C3 C4 121.1(4) . . ?
C2 C3 Ru1 71.5(2) . . ?
C4 C3 Ru1 71.3(2) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
Ru1 C3 H3 130.6 . . ?
C5 C4 C3 117.7(4) . . ?
C5 C4 C10 122.0(4) . . ?
C3 C4 C10 120.2(4) . . ?
C5 C4 Ru1 70.0(2) . . ?
C3 C4 Ru1 70.9(2) . . ?
C10 C4 Ru1 130.1(3) . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 Ru1 72.6(2) . . ?
C6 C5 Ru1 71.6(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
Ru1 C5 H5 128.5 . . ?
C1 C6 C5 121.2(4) . . ?
C1 C6 Ru1 72.9(2) . . ?
C5 C6 Ru1 69.9(2) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
Ru1 C6 H6 130.5 . . ?
C8 C7 C1 115.2(4) . . ?
C8 C7 C9 110.7(5) . . ?
C1 C7 C9 106.9(5) . . ?
C8 C7 H7 107.9 . . ?
C1 C7 H7 107.9 . . ?
C9 C7 H7 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 122.6(4) . . ?
N1 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C11 C12 C13 119.2(4) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C14 119.0(4) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C13 C14 C15 118.7(4) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
N1 C15 C14 122.1(4) . . ?
N1 C15 C16 116.8(3) . . ?
C14 C15 C16 121.1(4) . . ?
C18 O1 C19 115.2(5) . . ?
C16 N2 C17 111.0(4) . . ?
C16 N2 Ru1 110.8(3) . . ?
C17 N2 Ru1 114.2(3) . . ?
C16 N2 H1N2 98(5) . . ?
C17 N2 H1N2 110(5) . . ?
Ru1 N2 H1N2 112(5) . . ?
N2 C16 C15 111.2(3) . . ?
N2 C16 H16A 109(3) . . ?
C15 C16 H16A 109(3) . . ?
N2 C16 H16B 120(4) . . ?
C15 C16 H16B 108(4) . . ?
H16A C16 H16B 99(5) . . ?
N2 C17 C18 113.3(4) . . ?
N2 C17 H17A 110(4) . . ?
C18 C17 H17A 110(4) . . ?
N2 C17 H17B 105(3) . . ?
C18 C17 H17B 110(3) . . ?
H17A C17 H17B 108(5) . . ?
O2 C18 O1 124.7(4) . . ?
O2 C18 C17 124.9(5) . . ?
O1 C18 C17 110.3(5) . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Cl1 Cl1F Ru1 71.1(11) . . ?
F5F P1F F2F 88.7(18) . . ?
F5F P1F F1F 98.8(18) . . ?
F2F P1F F1F 90.5(18) . . ?
F5F P1F F4F 88.6(18) . . ?
F2F P1F F4F 172(2) . . ?
F1F P1F F4F 97.9(19) . . ?
F5F P1F F6F 102.7(19) . . ?
F2F P1F F6F 87.7(18) . . ?
F1F P1F F6F 158.4(19) . . ?
F4F P1F F6F 85.0(17) . . ?
F5F P1F F3F 172(2) . . ?
F2F P1F F3F 92.4(17) . . ?
F1F P1F F3F 73.5(16) . . ?
F4F P1F F3F 91.4(18) . . ?
F6F P1F F3F 85.1(16) . . ?
C18F O1F C19F 125(3) . . ?
C17F N2F Ru1 117.9(13) . . ?
C17F N2F H1NF 106.1 . . ?
Ru1 N2F H1NF 106.1 . . ?
N2F C17F C18F 109.7(18) . . ?
N2F C17F H17F 109.7 . . ?
C18F C17F H17F 109.7 . . ?
N2F C17F H17G 109.7 . . ?
C18F C17F H17G 109.7 . . ?
H17F C17F H17G 108.2 . . ?
O2F C18F O1F 126(2) . . ?
O2F C18F C17F 123(2) . . ?
O1F C18F C17F 111.0(19) . . ?
O1F C19F H19D 109.5 . . ?
O1F C19F H19E 109.5 . . ?
H19D C19F H19E 109.5 . . ?
O1F C19F H19F 109.5 . . ?
H19D C19F H19F 109.5 . . ?
H19E C19F H19F 109.5 . . ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound5_x2220fin
_database_code_depnum_ccdc_archive 'CCDC 1421203'
_audit_update_record             
;
2015-08-28 deposited with the CCDC.
2016-05-24 downloaded from the CCDC.
;

_audit_creation_date             2015-03-11T16:34:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C67 H84 Cl5 F18 N4 O5 P3 Ru4'
_chemical_formula_weight         2041.82

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.2738(3)
_cell_length_b                   18.0087(3)
_cell_length_c                   24.4357(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.8300(10)
_cell_angle_gamma                90
_cell_volume                     7840.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    13913
_cell_measurement_theta_min      2.411
_cell_measurement_theta_max      31.699

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

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.73
_exptl_crystal_F_000             4088

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

_exptl_absorpt_coefficient_mu    1.08
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.98491
_exptl_absorpt_correction_T_max  1

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

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      130(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_detector_area_resol_mean 16.356
_diffrn_orient_matrix_ub_11      0.0146148
_diffrn_orient_matrix_ub_12      0.0084284
_diffrn_orient_matrix_ub_13      0.0286944
_diffrn_orient_matrix_ub_21      -0.0046756
_diffrn_orient_matrix_ub_22      0.0384442
_diffrn_orient_matrix_ub_23      -0.0060886
_diffrn_orient_matrix_ub_31      -0.0367396
_diffrn_orient_matrix_ub_32      -0.0015444
_diffrn_orient_matrix_ub_33      0.0050381
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0988
_diffrn_reflns_number            80907
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_full        30.508
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             23939
_reflns_number_gt                15123
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    
;
 SHELXT-2014
 Program for Crystal Structure Analysis (Release 2014-4)
 G. M. Sheldrick, Institüt für Anorganische Chemie der Universität,
 Tammanstrasse 4, D-3400 Göttingen, Germany.
 G. M. Sheldrick, Acta. Cryst., 2015, A71, 3 - 8
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;

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

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_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)+(0.0554P)²+15.7960P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         23939
_refine_ls_number_parameters     991
_refine_ls_number_restraints     210
_refine_ls_R_factor_all          0.105
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1511
_refine_ls_wR_factor_gt          0.1281
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.63
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.138
_refine_special_details          
;
Pseudo-symmetry is detectable. Most parts of the structure can be described
with the smaller unit cell: a = 913 pm, b = 1800 pm, c = 2411 pm, beta = 
98.8 deg). However, with this setting the methanol molecule was completely 
hidden by one extremely disordered [PF6]-anion and the estimated stoichiometry
was wrong. Taking very weak additional reflections into account, the correct 
cell setting could be found.
;

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.39937(2) 0.04886(2) 0.59152(2) 0.01716(7) Uani 1 1 d . . . . .
Ru2 Ru 0.10256(2) 0.93182(2) 0.41148(2) 0.01668(7) Uani 1 1 d . . . . .
Ru3 Ru 0.01633(2) -0.01295(2) 0.06765(2) 0.03340(10) Uani 1 1 d . . . . .
Ru4 Ru 0.50960(2) -0.01043(2) 0.06743(2) 0.02569(9) Uani 1 1 d . . . . .
Cl1 Cl 0.35512(5) -0.00460(6) 0.50002(4) 0.0246(2) Uani 1 1 d . . . . .
Cl2 Cl 0.14340(5) 0.98951(6) 0.50200(4) 0.0227(2) Uani 1 1 d . . . . .
Cl3 Cl -0.0614(2) -0.0881(2) -0.00902(12) 0.0684(11) Uani 0.5 1 d . . P . .
Cl4 Cl 0.09021(14) -0.0049(2) 0.00489(11) 0.0603(10) Uani 0.5 1 d . . P . .
Cl5 Cl -0.0560(2) 0.08049(19) 0.00892(11) 0.0593(9) Uani 0.5 1 d . . P . .
Cl6 Cl 0.4414(3) -0.0845(2) -0.01154(12) 0.0830(15) Uani 0.5 1 d . . P . .
Cl7 Cl 0.59258(14) -0.0010(3) 0.00868(12) 0.0793(15) Uani 0.5 1 d . . P . .
Cl8 Cl 0.4453(3) 0.0844(2) 0.00344(12) 0.0806(14) Uani 0.5 1 d . . P . .
O1 O 0.26666(19) 0.43789(17) 0.55919(14) 0.0332(8) Uani 1 1 d . . . . .
O2 O 0.2402(2) 0.40487(18) 0.46851(14) 0.0343(8) Uani 1 1 d . . . . .
H1O2 H 0.2362 0.4511 0.4641 0.051 Uiso 1 1 calc R U . . .
O3 O 0.2335(2) 0.54382(18) 0.44010(15) 0.0372(8) Uani 1 1 d . . . . .
O4 O 0.2599(2) 0.57591(18) 0.53103(14) 0.0350(8) Uani 1 1 d . . . . .
H1O4 H 0.2568 0.5298 0.5353 0.052 Uiso 1 1 calc R U . . .
N1 N 0.34423(18) -0.04022(19) 0.62076(14) 0.0202(7) Uani 1 1 d . . . . .
N2 N 0.28398(17) 0.08390(18) 0.57869(14) 0.0178(7) Uani 1 1 d . . . . .
H1N2 H 0.2557 0.0556 0.5431 0.021 Uiso 1 1 calc R U . . .
N3 N 0.15521(18) 1.02124(18) 0.38168(14) 0.0206(7) Uani 1 1 d . . . . .
N4 N 0.21830(18) 0.89842(18) 0.42445(14) 0.0192(7) Uani 1 1 d . . . . .
H1N4 H 0.2468 0.9265 0.46 0.023 Uiso 1 1 calc R U . . .
C1 C 0.4861(2) 0.1178(2) 0.56364(18) 0.0238(9) Uani 1 1 d . . . . .
C2 C 0.5166(2) 0.0470(2) 0.58387(19) 0.0245(9) Uani 1 1 d . . . . .
H2 H 0.5395 0.017 0.5604 0.029 Uiso 1 1 calc R U . . .
C3 C 0.5134(2) 0.0213(3) 0.63712(19) 0.0287(10) Uani 1 1 d . . . . .
H3 H 0.5349 -0.0254 0.6497 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4781(3) 0.0648(3) 0.67287(19) 0.0322(11) Uani 1 1 d . . . . .
C5 C 0.4478(3) 0.1332(3) 0.6529(2) 0.0307(10) Uani 1 1 d . . . . .
H5 H 0.4244 0.1632 0.6761 0.037 Uiso 1 1 calc R U . . .
C6 C 0.4513(2) 0.1591(2) 0.5986(2) 0.0285(10) Uani 1 1 d . . . . .
H6 H 0.4293 0.2056 0.5859 0.034 Uiso 1 1 calc R U . . .
C7 C 0.4945(2) 0.1424(3) 0.5058(2) 0.0306(10) Uani 1 1 d . . . . .
H7 H 0.5003 0.0966 0.4839 0.037 Uiso 1 1 calc R U . . .
C8 C 0.4285(3) 0.1853(4) 0.4725(2) 0.0552(17) Uani 1 1 d . . . . .
H8A H 0.3825 0.1564 0.4701 0.083 Uiso 1 1 calc R U . . .
H8B H 0.436 0.1945 0.4346 0.083 Uiso 1 1 calc R U . . .
H8C H 0.4242 0.2327 0.4911 0.083 Uiso 1 1 calc R U . . .
C9 C 0.5673(3) 0.1866(3) 0.5131(2) 0.0362(11) Uani 1 1 d . . . . .
H9A H 0.5779 0.1966 0.4762 0.054 Uiso 1 1 calc R U . . .
H9B H 0.6086 0.1578 0.5359 0.054 Uiso 1 1 calc R U . . .
H9C H 0.5621 0.2336 0.532 0.054 Uiso 1 1 calc R U . . .
C10 C 0.4729(3) 0.0361(4) 0.7292(2) 0.0504(15) Uani 1 1 d . . . . .
H10A H 0.5176 0.0511 0.7571 0.076 Uiso 1 1 calc R U . . .
H10B H 0.4694 -0.0182 0.7279 0.076 Uiso 1 1 calc R U . . .
H10C H 0.4281 0.0567 0.7394 0.076 Uiso 1 1 calc R U . . .
C11 C 0.3699(2) -0.1104(2) 0.62667(18) 0.0247(9) Uani 1 1 d . . . . .
H11 H 0.4173 -0.1213 0.6187 0.03 Uiso 1 1 calc R U . . .
C12 C 0.3293(3) -0.1674(2) 0.64404(19) 0.0287(10) Uani 1 1 d . . . . .
H12 H 0.3491 -0.2164 0.6481 0.034 Uiso 1 1 calc R U . . .
C13 C 0.2600(3) -0.1527(3) 0.65535(19) 0.0292(10) Uani 1 1 d . . . . .
H13 H 0.2315 -0.1912 0.6673 0.035 Uiso 1 1 calc R U . . .
C14 C 0.2331(2) -0.0808(2) 0.64894(19) 0.0265(9) Uani 1 1 d . . . . .
H14 H 0.1852 -0.0692 0.6558 0.032 Uiso 1 1 calc R U . . .
C15 C 0.2767(2) -0.0257(2) 0.63244(18) 0.0205(8) Uani 1 1 d . . . . .
C16 C 0.2534(2) 0.0543(2) 0.62546(18) 0.0218(8) Uani 1 1 d . . . . .
H16A H 0.198 0.0585 0.6167 0.026 Uiso 1 1 calc R U . . .
H16B H 0.2738 0.0823 0.6604 0.026 Uiso 1 1 calc R U . . .
C17 C 0.2717(2) 0.1620(2) 0.56560(18) 0.0207(8) Uani 1 1 d . . . . .
C18 C 0.2567(2) 0.1818(2) 0.50960(18) 0.0223(8) Uani 1 1 d . . . . .
H18 H 0.2509 0.1447 0.4813 0.027 Uiso 1 1 calc R U . . .
C19 C 0.2503(2) 0.2563(2) 0.49498(19) 0.0262(9) Uani 1 1 d . . . . .
H19 H 0.2397 0.2704 0.4566 0.031 Uiso 1 1 calc R U . . .
C20 C 0.2594(2) 0.3101(2) 0.53642(19) 0.0243(9) Uani 1 1 d . . . . .
C21 C 0.2729(2) 0.2895(2) 0.5920(2) 0.0271(9) Uani 1 1 d . . . . .
H21 H 0.2788 0.3267 0.6202 0.033 Uiso 1 1 calc R U . . .
C22 C 0.2781(2) 0.2152(2) 0.60756(18) 0.0250(9) Uani 1 1 d . . . . .
H22 H 0.2859 0.2011 0.6459 0.03 Uiso 1 1 calc R U . . .
C23 C 0.2553(2) 0.3899(2) 0.5204(2) 0.0280(9) Uani 1 1 d . . . . .
C24 C 0.0142(2) 0.8686(2) 0.44103(18) 0.0226(9) Uani 1 1 d . . . . .
C25 C 0.0509(2) 0.8212(2) 0.41047(18) 0.0211(8) Uani 1 1 d . . . . .
H25 H 0.0715 0.7757 0.4266 0.025 Uiso 1 1 calc R U . . .
C26 C 0.0576(2) 0.8407(2) 0.35494(18) 0.0229(9) Uani 1 1 d . . . . .
H26 H 0.0825 0.8077 0.3348 0.028 Uiso 1 1 calc R U . . .
C27 C 0.0284(2) 0.9075(3) 0.32977(19) 0.0273(9) Uani 1 1 d . . . . .
C28 C -0.0091(2) 0.9553(3) 0.36120(19) 0.0258(9) Uani 1 1 d . . . . .
H28 H -0.0301 1.0005 0.3449 0.031 Uiso 1 1 calc R U . . .
C29 C -0.0156(2) 0.9370(2) 0.41558(19) 0.0236(9) Uani 1 1 d . . . . .
H29 H -0.0401 0.9702 0.4358 0.028 Uiso 1 1 calc R U . . .
C30 C 0.0064(2) 0.8511(3) 0.49992(19) 0.0260(9) Uani 1 1 d . . . . .
H30 H 0.0061 0.8995 0.5199 0.031 Uiso 1 1 calc R U . . .
C31 C 0.0684(3) 0.8044(3) 0.5346(2) 0.0407(13) Uani 1 1 d . . . . .
H31A H 0.0679 0.755 0.5177 0.061 Uiso 1 1 calc R U . . .
H31B H 0.0606 0.7997 0.5728 0.061 Uiso 1 1 calc R U . . .
H31C H 0.1169 0.8282 0.5357 0.061 Uiso 1 1 calc R U . . .
C32 C -0.0703(2) 0.8150(3) 0.4961(2) 0.0315(10) Uani 1 1 d . . . . .
H32A H -0.1096 0.8474 0.4748 0.047 Uiso 1 1 calc R U . . .
H32B H -0.0787 0.8075 0.5339 0.047 Uiso 1 1 calc R U . . .
H32C H -0.0719 0.7669 0.477 0.047 Uiso 1 1 calc R U . . .
C33 C 0.0381(3) 0.9284(3) 0.2720(2) 0.0395(12) Uani 1 1 d . . . . .
H33A H 0.0826 0.9035 0.2646 0.059 Uiso 1 1 calc R U . . .
H33B H 0.0443 0.9823 0.27 0.059 Uiso 1 1 calc R U . . .
H33C H -0.0063 0.9129 0.2439 0.059 Uiso 1 1 calc R U . . .
C34 C 0.1281(2) 1.0907(2) 0.37653(19) 0.0273(9) Uani 1 1 d . . . . .
H34 H 0.0804 1.1001 0.3846 0.033 Uiso 1 1 calc R U . . .
C35 C 0.1672(3) 1.1489(2) 0.3600(2) 0.0305(10) Uani 1 1 d . . . . .
H35 H 0.1465 1.1975 0.3564 0.037 Uiso 1 1 calc R U . . .
C36 C 0.2367(3) 1.1356(3) 0.34871(19) 0.0313(10) Uani 1 1 d . . . . .
H36 H 0.2649 1.1752 0.3379 0.038 Uiso 1 1 calc R U . . .
C37 C 0.2651(2) 1.0641(2) 0.35325(18) 0.0254(9) Uani 1 1 d . . . . .
H37 H 0.3126 1.0537 0.3451 0.03 Uiso 1 1 calc R U . . .
C38 C 0.2230(2) 1.0080(2) 0.36992(17) 0.0218(8) Uani 1 1 d . . . . .
C39 C 0.2474(2) 0.9285(2) 0.37628(18) 0.0211(8) Uani 1 1 d . . . . .
H39A H 0.2263 0.9003 0.3416 0.025 Uiso 1 1 calc R U . . .
H39B H 0.3028 0.9249 0.3842 0.025 Uiso 1 1 calc R U . . .
C40 C 0.2306(2) 0.8204(2) 0.43622(18) 0.0183(8) Uani 1 1 d . . . . .
C41 C 0.2429(2) 0.7991(2) 0.49236(18) 0.0219(8) Uani 1 1 d . . . . .
H41 H 0.2475 0.8357 0.5209 0.026 Uiso 1 1 calc R U . . .
C42 C 0.2483(2) 0.7247(2) 0.50632(19) 0.0243(9) Uani 1 1 d . . . . .
H42 H 0.2564 0.7099 0.5445 0.029 Uiso 1 1 calc R U . . .
C43 C 0.2418(2) 0.6715(2) 0.46423(19) 0.0249(9) Uani 1 1 d . . . . .
C44 C 0.2323(2) 0.6931(2) 0.40837(19) 0.0259(9) Uani 1 1 d . . . . .
H44 H 0.2292 0.6566 0.3799 0.031 Uiso 1 1 calc R U . . .
C45 C 0.2274(2) 0.7680(2) 0.39415(19) 0.0237(9) Uani 1 1 d . . . . .
H45 H 0.2219 0.7831 0.3562 0.028 Uiso 1 1 calc R U . . .
C46 C 0.2454(2) 0.5912(2) 0.4792(2) 0.0290(10) Uani 1 1 d . . . . .
C47 C 0.0790(3) 0.0398(3) 0.14381(18) 0.0322(10) Uani 1 1 d . . . . .
C48 C 0.0015(3) 0.0437(3) 0.14200(18) 0.0312(10) Uani 1 1 d . . . . .
H48 H -0.0206 0.0904 0.1465 0.037 Uiso 1 1 calc R U . . .
C49 C -0.0441(3) -0.0206(3) 0.1336(2) 0.0375(12) Uani 1 1 d . . . . .
H49 H -0.0963 -0.0162 0.1322 0.045 Uiso 1 1 calc R U . . .
C50 C -0.0134(4) -0.0909(3) 0.1272(2) 0.0491(15) Uani 1 1 d . . . . .
C51 C 0.0641(4) -0.0952(3) 0.1298(2) 0.0513(16) Uani 1 1 d . . . . .
H51 H 0.0862 -0.1423 0.1265 0.062 Uiso 1 1 calc R U . . .
C52 C 0.1099(3) -0.0312(4) 0.1373(2) 0.0447(14) Uani 1 1 d . . . . .
H52 H 0.1619 -0.0356 0.138 0.054 Uiso 1 1 calc R U . . .
C53 C 0.1292(3) 0.1070(3) 0.1503(2) 0.0440(13) Uani 1 1 d . . . . .
H53 H 0.1642 0.1011 0.1245 0.053 Uiso 1 1 calc R U . . .
C54 C 0.0867(3) 0.1805(4) 0.1357(3) 0.0590(18) Uani 1 1 d . . . . .
H54A H 0.0574 0.1785 0.0969 0.089 Uiso 1 1 calc R U . . .
H54B H 0.1228 0.2215 0.1397 0.089 Uiso 1 1 calc R U . . .
H54C H 0.0529 0.1883 0.1612 0.089 Uiso 1 1 calc R U . . .
C55 C 0.1759(3) 0.1090(4) 0.2101(2) 0.0506(15) Uani 1 1 d . . . . .
H55A H 0.1429 0.1162 0.2363 0.076 Uiso 1 1 calc R U . . .
H55B H 0.2119 0.1502 0.2141 0.076 Uiso 1 1 calc R U . . .
H55C H 0.2032 0.0621 0.2186 0.076 Uiso 1 1 calc R U . . .
C56 C -0.0627(4) -0.1588(4) 0.1158(3) 0.073(2) Uani 1 1 d . . . . .
H56A H -0.0395 -0.1956 0.0954 0.109 Uiso 1 1 calc R U . . .
H56B H -0.112 -0.1448 0.093 0.109 Uiso 1 1 calc R U . . .
H56C H -0.0688 -0.1801 0.1514 0.109 Uiso 1 1 calc R U . . .
C57 C 0.5630(3) 0.0459(3) 0.14537(19) 0.0319(10) Uani 1 1 d . . . . .
C58 C 0.4843(3) 0.0462(3) 0.13906(19) 0.0330(10) Uani 1 1 d . . . . .
H58 H 0.4591 0.0918 0.1416 0.04 Uiso 1 1 calc R U . . .
C59 C 0.4419(3) -0.0207(3) 0.1290(2) 0.0346(11) Uani 1 1 d . . . . .
H59 H 0.389 -0.019 0.1247 0.041 Uiso 1 1 calc R U . . .
C60 C 0.4773(3) -0.0893(3) 0.1252(2) 0.0379(12) Uani 1 1 d . . . . .
C61 C 0.5566(3) -0.0898(3) 0.13141(19) 0.0373(12) Uani 1 1 d . . . . .
H61 H 0.582 -0.1353 0.129 0.045 Uiso 1 1 calc R U . . .
C62 C 0.5977(3) -0.0228(3) 0.1411(2) 0.0350(11) Uani 1 1 d . . . . .
H62 H 0.6505 -0.0242 0.1447 0.042 Uiso 1 1 calc R U . . .
C63 C 0.6100(3) 0.1157(3) 0.1526(2) 0.0430(13) Uani 1 1 d . . . . .
H63 H 0.6453 0.1124 0.1267 0.052 Uiso 1 1 calc R U . . .
C64 C 0.5656(4) 0.1872(4) 0.1395(3) 0.0653(19) Uani 1 1 d . . . . .
H64A H 0.5338 0.1844 0.1016 0.098 Uiso 1 1 calc R U . . .
H64B H 0.6003 0.2292 0.1418 0.098 Uiso 1 1 calc R U . . .
H64C H 0.534 0.1942 0.1667 0.098 Uiso 1 1 calc R U . . .
C65 C 0.6572(4) 0.1176(4) 0.2129(3) 0.076(2) Uani 1 1 d . . . . .
H65A H 0.6239 0.1211 0.2392 0.115 Uiso 1 1 calc R U . . .
H65B H 0.6907 0.1607 0.2176 0.115 Uiso 1 1 calc R U . . .
H65C H 0.6872 0.0721 0.2204 0.115 Uiso 1 1 calc R U . . .
C66 C 0.4327(4) -0.1594(3) 0.1114(2) 0.0533(16) Uani 1 1 d . . . . .
H66A H 0.3819 -0.1472 0.0905 0.08 Uiso 1 1 calc R U . . .
H66B H 0.4299 -0.1851 0.1462 0.08 Uiso 1 1 calc R U . . .
H66C H 0.4571 -0.1916 0.0885 0.08 Uiso 1 1 calc R U . . .
P1 P 0.70329(7) 0.12270(7) 0.76696(6) 0.0336(3) Uani 1 1 d D . . . .
F1 F 0.7486(2) 0.1684(2) 0.81946(16) 0.0734(12) Uani 1 1 d D . . . .
F2 F 0.7139(2) 0.1867(2) 0.72542(18) 0.0759(12) Uani 1 1 d D . . . .
F3 F 0.78033(16) 0.08743(19) 0.75883(13) 0.0460(8) Uani 1 1 d D . . . .
F4 F 0.6952(2) 0.0579(2) 0.80916(16) 0.0647(11) Uani 1 1 d D . . . .
F5 F 0.6271(2) 0.1574(3) 0.77458(19) 0.0920(15) Uani 1 1 d D . . . .
F6 F 0.65940(19) 0.0748(2) 0.71553(15) 0.0687(12) Uani 1 1 d D . . . .
P2 P 0.5826(5) -0.1979(5) 0.7231(4) 0.0487(7) Uani 0.467(6) 1 d D . P A 1
F7 F 0.6170(6) -0.1173(5) 0.7269(5) 0.0736(17) Uiso 0.467(6) 1 d D . P A 1
F8 F 0.5153(5) -0.1578(5) 0.7420(4) 0.074(3) Uiso 0.467(6) 1 d D . P A 1
F9 F 0.5338(5) -0.1899(5) 0.6614(4) 0.076(3) Uiso 0.467(6) 1 d D . P A 1
F10 F 0.6412(5) -0.2440(5) 0.6924(4) 0.077(3) Uiso 0.467(6) 1 d D . P A 1
F11 F 0.6320(6) -0.2130(6) 0.7831(4) 0.105(4) Uiso 0.467(6) 1 d D . P A 1
F12 F 0.5397(5) -0.2740(4) 0.7269(3) 0.0546(13) Uiso 0.467(6) 1 d D . P A 1
P2F P 0.5892(5) -0.2051(5) 0.7264(4) 0.0487(7) Uani 0.533(6) 1 d D . P A 2
F7F F 0.6217(5) -0.1293(5) 0.7102(4) 0.0736(17) Uiso 0.533(6) 1 d D . P A 2
F8F F 0.5066(5) -0.1844(6) 0.7030(5) 0.117(4) Uiso 0.533(6) 1 d D . P A 2
F9F F 0.6006(7) -0.2238(6) 0.6641(4) 0.119(4) Uiso 0.533(6) 1 d D . P A 2
F10F F 0.6761(4) -0.2272(4) 0.7488(3) 0.073(2) Uiso 0.533(6) 1 d D . P A 2
F11F F 0.5869(4) -0.1932(4) 0.7905(3) 0.059(2) Uiso 0.533(6) 1 d D . P A 2
F12F F 0.5682(4) -0.2907(4) 0.7300(3) 0.0546(13) Uiso 0.533(6) 1 d D . P A 2
P3 P 0.9472(3) 0.3182(3) 0.7705(2) 0.0341(8) Uani 0.507(5) 1 d D . P B 1
F13 F 0.9117(6) 0.3178(7) 0.7049(4) 0.065(4) Uiso 0.507(5) 1 d D . P B 1
F14 F 0.9033(5) 0.2466(5) 0.7769(4) 0.083(3) Uiso 0.507(5) 1 d D . P B 1
F15 F 1.0141(5) 0.2703(4) 0.7623(3) 0.075(3) Uiso 0.507(5) 1 d D . P B 1
F16 F 0.9907(4) 0.3953(4) 0.7630(3) 0.0475(12) Uiso 0.507(5) 1 d D . P B 1
F17 F 0.8795(5) 0.3686(6) 0.7799(5) 0.105(4) Uiso 0.507(5) 1 d D . P B 1
F18 F 0.9832(4) 0.3171(4) 0.8367(3) 0.058(2) Uiso 0.507(5) 1 d D . P B 1
P3F P 0.9299(3) 0.3386(3) 0.7633(3) 0.0341(8) Uani 0.493(5) 1 d D . P B 2
F13F F 0.9171(5) 0.3265(6) 0.6974(3) 0.042(3) Uiso 0.493(5) 1 d D . P B 2
F14F F 0.8561(5) 0.3012(6) 0.7671(4) 0.098(3) Uiso 0.493(5) 1 d D . P B 2
F15F F 0.9690(6) 0.2585(5) 0.7713(4) 0.096(3) Uiso 0.493(5) 1 d D . P B 2
F16F F 1.0117(4) 0.3722(4) 0.7622(3) 0.0475(12) Uiso 0.493(5) 1 d D . P B 2
F17F F 0.8935(6) 0.4189(5) 0.7555(5) 0.111(4) Uiso 0.493(5) 1 d D . P B 2
F18F F 0.9464(4) 0.3532(4) 0.8294(3) 0.063(2) Uiso 0.493(5) 1 d D . P B 2
O5 O 0.7197(6) -0.3770(6) 0.7473(4) 0.164(4) Uani 1 1 d . . . C 2
H1O5 H 0.6921 -0.3402 0.7364 0.246 Uiso 1 1 calc R U . C 2
C67 C 0.7952(7) -0.3636(11) 0.7364(6) 0.224(9) Uani 1 1 d . . . C 2
H67A H 0.7902 -0.3382 0.7002 0.335 Uiso 1 1 calc R U . C 2
H67B H 0.821 -0.4111 0.7354 0.335 Uiso 1 1 calc R U . C 2
H67C H 0.8244 -0.3325 0.7663 0.335 Uiso 1 1 calc R U . C 2



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.102(3) . ?
Ru1 N2 2.156(3) . ?
Ru1 C5 2.181(4) . ?
Ru1 C6 2.191(4) . ?
Ru1 C3 2.191(4) . ?
Ru1 C2 2.192(4) . ?
Ru1 C4 2.199(4) . ?
Ru1 C1 2.235(4) . ?
Ru1 Cl1 2.4036(11) . ?
Ru2 N3 2.088(3) . ?
Ru2 N4 2.154(3) . ?
Ru2 C28 2.177(4) . ?
Ru2 C26 2.184(4) . ?
Ru2 C29 2.186(4) . ?
Ru2 C27 2.194(4) . ?
Ru2 C25 2.203(4) . ?
Ru2 C24 2.224(4) . ?
Ru2 Cl2 2.4074(10) . ?
Ru3 C49 2.151(5) . ?
Ru3 C48 2.152(5) . ?
Ru3 C52 2.154(5) . ?
Ru3 C51 2.163(5) . ?
Ru3 C47 2.175(5) . ?
Ru3 C50 2.176(6) . ?
Ru3 Cl4 2.262(3) . ?
Ru3 Cl4 2.346(2) 3 ?
Ru3 Cl5 2.407(3) . ?
Ru3 Cl5 2.471(3) 3 ?
Ru3 Cl3 2.486(3) . ?
Ru3 Cl3 2.563(3) 3 ?
Ru4 C62 2.143(5) . ?
Ru4 C61 2.151(5) . ?
Ru4 C59 2.156(5) . ?
Ru4 C58 2.163(5) . ?
Ru4 C60 2.175(5) . ?
Ru4 C57 2.187(5) . ?
Ru4 Cl7 2.314(3) . ?
Ru4 Cl7 2.334(3) 3_655 ?
Ru4 Cl8 2.434(3) . ?
Ru4 Cl6 2.446(3) . ?
Ru4 Cl8 2.466(3) 3_655 ?
Ru4 Cl6 2.476(3) 3_655 ?
Cl3 Cl4 1.765(6) 3 ?
Cl3 Cl5 2.148(5) 3 ?
Cl3 Ru3 2.563(3) 3 ?
Cl4 Cl5 1.505(5) 3 ?
Cl4 Cl3 1.766(6) 3 ?
Cl4 Ru3 2.346(2) 3 ?
Cl5 Cl4 1.505(5) 3 ?
Cl5 Cl3 2.148(5) 3 ?
Cl5 Ru3 2.471(3) 3 ?
Cl6 Cl7 1.667(7) 3_655 ?
Cl6 Cl8 2.034(6) 3_655 ?
Cl6 Ru4 2.476(3) 3_655 ?
Cl7 Cl8 1.653(6) 3_655 ?
Cl7 Cl6 1.667(7) 3_655 ?
Cl7 Ru4 2.333(3) 3_655 ?
Cl8 Cl7 1.653(6) 3_655 ?
Cl8 Cl6 2.034(6) 3_655 ?
Cl8 Ru4 2.466(3) 3_655 ?
O1 C23 1.265(5) . ?
O2 C23 1.266(6) . ?
O2 H1O2 0.84 . ?
O3 C46 1.263(6) . ?
O4 C46 1.265(6) . ?
O4 H1O4 0.84 . ?
N1 C11 1.345(5) . ?
N1 C15 1.353(5) . ?
N2 C17 1.449(5) . ?
N2 C16 1.478(5) . ?
N2 H1N2 1.04 . ?
N3 C34 1.341(5) . ?
N3 C38 1.354(5) . ?
N4 C40 1.442(5) . ?
N4 C39 1.496(5) . ?
N4 H1N4 1.04 . ?
C1 C6 1.389(6) . ?
C1 C2 1.434(6) . ?
C1 C7 1.522(6) . ?
C2 C3 1.394(6) . ?
C2 H2 0.95 . ?
C3 C4 1.428(7) . ?
C3 H3 0.95 . ?
C4 C5 1.395(7) . ?
C4 C10 1.492(7) . ?
C5 C6 1.422(7) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C8 1.509(7) . ?
C7 C9 1.526(6) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 C12 1.388(6) . ?
C11 H11 0.95 . ?
C12 C13 1.380(6) . ?
C12 H12 0.95 . ?
C13 C14 1.382(6) . ?
C13 H13 0.95 . ?
C14 C15 1.388(6) . ?
C14 H14 0.95 . ?
C15 C16 1.500(5) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 C18 1.382(6) . ?
C17 C22 1.389(6) . ?
C18 C19 1.386(6) . ?
C18 H18 0.95 . ?
C19 C20 1.385(6) . ?
C19 H19 0.95 . ?
C20 C21 1.377(6) . ?
C20 C23 1.487(6) . ?
C21 C22 1.388(6) . ?
C21 H21 0.95 . ?
C22 H22 0.95 . ?
C24 C25 1.399(6) . ?
C24 C29 1.432(6) . ?
C24 C30 1.510(6) . ?
C25 C26 1.434(6) . ?
C25 H25 0.95 . ?
C26 C27 1.402(6) . ?
C26 H26 0.95 . ?
C27 C28 1.426(6) . ?
C27 C33 1.508(7) . ?
C28 C29 1.400(6) . ?
C28 H28 0.95 . ?
C29 H29 0.95 . ?
C30 C31 1.511(6) . ?
C30 C32 1.530(6) . ?
C30 H30 1 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 C35 1.378(6) . ?
C34 H34 0.95 . ?
C35 C36 1.380(7) . ?
C35 H35 0.95 . ?
C36 C37 1.383(6) . ?
C36 H36 0.95 . ?
C37 C38 1.386(6) . ?
C37 H37 0.95 . ?
C38 C39 1.498(6) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 C45 1.386(6) . ?
C40 C41 1.393(6) . ?
C41 C42 1.382(6) . ?
C41 H41 0.95 . ?
C42 C43 1.391(6) . ?
C42 H42 0.95 . ?
C43 C44 1.392(6) . ?
C43 C46 1.490(6) . ?
C44 C45 1.391(6) . ?
C44 H44 0.95 . ?
C45 H45 0.95 . ?
C47 C48 1.408(6) . ?
C47 C52 1.421(7) . ?
C47 C53 1.506(7) . ?
C48 C49 1.414(7) . ?
C48 H48 0.95 . ?
C49 C50 1.409(8) . ?
C49 H49 0.95 . ?
C50 C51 1.405(9) . ?
C50 C56 1.508(8) . ?
C51 C52 1.412(9) . ?
C51 H51 0.95 . ?
C52 H52 0.95 . ?
C53 C55 1.521(7) . ?
C53 C54 1.534(8) . ?
C53 H53 1 . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
C56 H56A 0.98 . ?
C56 H56B 0.98 . ?
C56 H56C 0.98 . ?
C57 C62 1.405(7) . ?
C57 C58 1.413(7) . ?
C57 C63 1.511(7) . ?
C58 C59 1.424(7) . ?
C58 H58 0.95 . ?
C59 C60 1.405(8) . ?
C59 H59 0.95 . ?
C60 C61 1.425(7) . ?
C60 C66 1.500(7) . ?
C61 C62 1.412(7) . ?
C61 H61 0.95 . ?
C62 H62 0.95 . ?
C63 C64 1.517(9) . ?
C63 C65 1.532(8) . ?
C63 H63 1 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
C66 H66A 0.98 . ?
C66 H66B 0.98 . ?
C66 H66C 0.98 . ?
P1 F5 1.574(3) . ?
P1 F2 1.576(4) . ?
P1 F4 1.586(4) . ?
P1 F6 1.587(3) . ?
P1 F1 1.593(4) . ?
P1 F3 1.597(3) . ?
P2 F11 1.565(11) . ?
P2 F7 1.576(10) . ?
P2 F9 1.578(10) . ?
P2 F8 1.582(10) . ?
P2 F12 1.590(10) . ?
P2 F10 1.660(10) . ?
P2F F8F 1.536(10) . ?
P2F F7F 1.574(9) . ?
P2F F11F 1.591(9) . ?
P2F F12F 1.597(9) . ?
P2F F10F 1.611(9) . ?
P2F F9F 1.618(10) . ?
P3 F15 1.544(8) . ?
P3 F14 1.544(9) . ?
P3 F13 1.588(9) . ?
P3 F17 1.591(9) . ?
P3 F18 1.606(8) . ?
P3 F16 1.630(8) . ?
P3F F14F 1.528(9) . ?
P3F F17F 1.584(9) . ?
P3F F13F 1.591(8) . ?
P3F F18F 1.596(8) . ?
P3F F15F 1.603(9) . ?
P3F F16F 1.619(8) . ?
O5 C67 1.482(13) . ?
O5 H1O5 0.84 . ?
C67 H67A 0.98 . ?
C67 H67B 0.98 . ?
C67 H67C 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N2 75.26(12) . . ?
N1 Ru1 C5 116.73(16) . . ?
N2 Ru1 C5 97.50(15) . . ?
N1 Ru1 C6 153.71(16) . . ?
N2 Ru1 C6 97.95(15) . . ?
C5 Ru1 C6 37.96(18) . . ?
N1 Ru1 C3 97.36(15) . . ?
N2 Ru1 C3 158.33(16) . . ?
C5 Ru1 C3 67.22(18) . . ?
C6 Ru1 C3 79.56(17) . . ?
N1 Ru1 C2 124.68(15) . . ?
N2 Ru1 C2 159.20(15) . . ?
C5 Ru1 C2 79.29(17) . . ?
C6 Ru1 C2 66.80(16) . . ?
C3 Ru1 C2 37.11(16) . . ?
N1 Ru1 C4 93.38(15) . . ?
N2 Ru1 C4 121.08(16) . . ?
C5 Ru1 C4 37.15(19) . . ?
C6 Ru1 C4 68.01(18) . . ?
C3 Ru1 C4 37.98(18) . . ?
C2 Ru1 C4 67.85(17) . . ?
N1 Ru1 C1 162.41(14) . . ?
N2 Ru1 C1 121.99(14) . . ?
C5 Ru1 C1 67.41(17) . . ?
C6 Ru1 C1 36.58(16) . . ?
C3 Ru1 C1 67.79(16) . . ?
C2 Ru1 C1 37.79(16) . . ?
C4 Ru1 C1 80.63(16) . . ?
N1 Ru1 Cl1 85.58(10) . . ?
N2 Ru1 Cl1 82.29(9) . . ?
C5 Ru1 Cl1 157.02(14) . . ?
C6 Ru1 Cl1 119.14(13) . . ?
C3 Ru1 Cl1 117.91(13) . . ?
C2 Ru1 Cl1 92.75(12) . . ?
C4 Ru1 Cl1 155.59(14) . . ?
C1 Ru1 Cl1 93.08(12) . . ?
N3 Ru2 N4 75.71(13) . . ?
N3 Ru2 C28 95.76(15) . . ?
N4 Ru2 C28 154.72(15) . . ?
N3 Ru2 C26 119.75(15) . . ?
N4 Ru2 C26 95.87(14) . . ?
C28 Ru2 C26 67.36(16) . . ?
N3 Ru2 C29 121.32(15) . . ?
N4 Ru2 C29 162.37(15) . . ?
C28 Ru2 C29 37.42(16) . . ?
C26 Ru2 C29 79.88(16) . . ?
N3 Ru2 C27 94.35(15) . . ?
N4 Ru2 C27 117.80(15) . . ?
C28 Ru2 C27 38.07(17) . . ?
C26 Ru2 C27 37.35(16) . . ?
C29 Ru2 C27 68.47(17) . . ?
N3 Ru2 C25 157.41(15) . . ?
N4 Ru2 C25 98.84(14) . . ?
C28 Ru2 C25 79.82(16) . . ?
C26 Ru2 C25 38.14(16) . . ?
C29 Ru2 C25 67.25(15) . . ?
C27 Ru2 C25 68.45(16) . . ?
N3 Ru2 C24 158.81(14) . . ?
N4 Ru2 C24 124.71(14) . . ?
C28 Ru2 C24 68.00(16) . . ?
C26 Ru2 C24 67.82(16) . . ?
C29 Ru2 C24 37.88(15) . . ?
C27 Ru2 C24 81.19(16) . . ?
C25 Ru2 C24 36.85(15) . . ?
N3 Ru2 Cl2 85.11(10) . . ?
N4 Ru2 Cl2 83.76(9) . . ?
C28 Ru2 Cl2 119.69(12) . . ?
C26 Ru2 Cl2 154.38(12) . . ?
C29 Ru2 Cl2 92.73(12) . . ?
C27 Ru2 Cl2 157.67(12) . . ?
C25 Ru2 Cl2 116.44(11) . . ?
C24 Ru2 Cl2 91.27(11) . . ?
C49 Ru3 C48 38.38(19) . . ?
C49 Ru3 C52 81.3(2) . . ?
C48 Ru3 C52 68.39(19) . . ?
C49 Ru3 C51 68.0(2) . . ?
C48 Ru3 C51 80.7(2) . . ?
C52 Ru3 C51 38.2(2) . . ?
C49 Ru3 C47 69.35(19) . . ?
C48 Ru3 C47 37.99(17) . . ?
C52 Ru3 C47 38.3(2) . . ?
C51 Ru3 C47 69.2(2) . . ?
C49 Ru3 C50 38.0(2) . . ?
C48 Ru3 C50 69.2(2) . . ?
C52 Ru3 C50 69.2(2) . . ?
C51 Ru3 C50 37.8(2) . . ?
C47 Ru3 C50 82.6(2) . . ?
C49 Ru3 Cl4 174.46(15) . . ?
C48 Ru3 Cl4 138.41(17) . . ?
C52 Ru3 Cl4 93.27(17) . . ?
C51 Ru3 Cl4 108.1(2) . . ?
C47 Ru3 Cl4 105.79(15) . . ?
C50 Ru3 Cl4 140.3(2) . . ?
C49 Ru3 Cl4 95.54(15) . 3 ?
C48 Ru3 Cl4 109.52(15) . 3 ?
C52 Ru3 Cl4 176.71(18) . 3 ?
C51 Ru3 Cl4 139.7(2) . 3 ?
C47 Ru3 Cl4 141.05(17) . 3 ?
C50 Ru3 Cl4 107.78(18) . 3 ?
Cl4 Ru3 Cl4 89.95(9) . 3 ?
C49 Ru3 Cl5 100.72(16) . . ?
C48 Ru3 Cl5 90.96(15) . . ?
C52 Ru3 Cl5 144.3(2) . . ?
C51 Ru3 Cl5 168.63(19) . . ?
C47 Ru3 Cl5 108.65(16) . . ?
C50 Ru3 Cl5 131.65(19) . . ?
Cl4 Ru3 Cl5 83.22(11) . . ?
Cl4 Ru3 Cl5 36.90(13) 3 . ?
C49 Ru3 Cl5 145.22(17) . 3 ?
C48 Ru3 Cl5 170.17(15) . 3 ?
C52 Ru3 Cl5 102.04(16) . 3 ?
C51 Ru3 Cl5 93.10(17) . 3 ?
C47 Ru3 Cl5 132.52(15) . 3 ?
C50 Ru3 Cl5 110.31(18) . 3 ?
Cl4 Ru3 Cl5 36.76(13) . 3 ?
Cl4 Ru3 Cl5 80.14(10) 3 3 ?
Cl5 Ru3 Cl5 96.14(8) . 3 ?
C49 Ru3 Cl3 103.12(16) . . ?
C48 Ru3 Cl3 137.41(16) . . ?
C52 Ru3 Cl3 137.16(19) . . ?
C51 Ru3 Cl3 103.32(19) . . ?
C47 Ru3 Cl3 170.73(15) . . ?
C50 Ru3 Cl3 88.10(16) . . ?
Cl4 Ru3 Cl3 81.44(12) . . ?
Cl4 Ru3 Cl3 42.74(14) 3 . ?
Cl5 Ru3 Cl3 77.60(13) . . ?
Cl5 Ru3 Cl3 51.37(13) 3 . ?
C49 Ru3 Cl3 138.28(17) . 3 ?
C48 Ru3 Cl3 104.57(16) . 3 ?
C52 Ru3 Cl3 104.65(19) . 3 ?
C51 Ru3 Cl3 138.5(2) . 3 ?
C47 Ru3 Cl3 89.69(15) . 3 ?
C50 Ru3 Cl3 172.32(16) . 3 ?
Cl4 Ru3 Cl3 42.36(14) . 3 ?
Cl4 Ru3 Cl3 78.24(11) 3 3 ?
Cl5 Ru3 Cl3 51.11(13) . 3 ?
Cl5 Ru3 Cl3 75.04(13) 3 3 ?
Cl3 Ru3 Cl3 99.58(9) . 3 ?
C62 Ru4 C61 38.41(19) . . ?
C62 Ru4 C59 81.13(19) . . ?
C61 Ru4 C59 68.6(2) . . ?
C62 Ru4 C58 68.0(2) . . ?
C61 Ru4 C58 81.26(19) . . ?
C59 Ru4 C58 38.50(18) . . ?
C62 Ru4 C60 69.44(19) . . ?
C61 Ru4 C60 38.5(2) . . ?
C59 Ru4 C60 37.9(2) . . ?
C58 Ru4 C60 69.2(2) . . ?
C62 Ru4 C57 37.85(19) . . ?
C61 Ru4 C57 69.30(19) . . ?
C59 Ru4 C57 69.32(18) . . ?
C58 Ru4 C57 37.89(18) . . ?
C60 Ru4 C57 82.56(18) . . ?
C62 Ru4 Cl7 93.15(15) . . ?
C61 Ru4 Cl7 106.77(17) . . ?
C59 Ru4 Cl7 174.28(15) . . ?
C58 Ru4 Cl7 139.01(18) . . ?
C60 Ru4 Cl7 139.5(2) . . ?
C57 Ru4 Cl7 106.20(16) . . ?
C62 Ru4 Cl7 175.80(15) . 3_655 ?
C61 Ru4 Cl7 139.26(19) . 3_655 ?
C59 Ru4 Cl7 94.71(15) . 3_655 ?
C58 Ru4 Cl7 109.03(17) . 3_655 ?
C60 Ru4 Cl7 106.88(16) . 3_655 ?
C57 Ru4 Cl7 140.93(19) . 3_655 ?
Cl7 Ru4 Cl7 91.01(9) . 3_655 ?
C62 Ru4 Cl8 141.04(18) . . ?
C61 Ru4 Cl8 172.21(16) . . ?
C59 Ru4 Cl8 103.81(16) . . ?
C58 Ru4 Cl8 91.69(15) . . ?
C60 Ru4 Cl8 135.50(19) . . ?
C57 Ru4 Cl8 106.98(17) . . ?
Cl7 Ru4 Cl8 80.73(13) . . ?
Cl7 Ru4 Cl8 40.50(16) 3_655 . ?
C62 Ru4 Cl6 139.61(19) . . ?
C61 Ru4 Cl6 105.22(17) . . ?
C59 Ru4 Cl6 103.47(16) . . ?
C58 Ru4 Cl6 137.08(17) . . ?
C60 Ru4 Cl6 89.56(15) . . ?
C57 Ru4 Cl6 171.99(14) . . ?
Cl7 Ru4 Cl6 80.77(13) . . ?
Cl7 Ru4 Cl6 40.74(16) 3_655 . ?
Cl8 Ru4 Cl6 77.71(15) . . ?
C62 Ru4 Cl8 103.17(17) . 3_655 ?
C61 Ru4 Cl8 90.56(15) . 3_655 ?
C59 Ru4 Cl8 140.87(18) . 3_655 ?
C58 Ru4 Cl8 170.98(15) . 3_655 ?
C60 Ru4 Cl8 106.54(18) . 3_655 ?
C57 Ru4 Cl8 135.07(17) . 3_655 ?
Cl7 Ru4 Cl8 40.30(16) . 3_655 ?
Cl7 Ru4 Cl8 79.67(13) 3_655 3_655 ?
Cl8 Ru4 Cl8 96.68(9) . 3_655 ?
Cl6 Ru4 Cl8 48.91(16) . 3_655 ?
C62 Ru4 Cl6 103.82(16) . 3_655 ?
C61 Ru4 Cl6 136.42(19) . 3_655 ?
C59 Ru4 Cl6 141.02(18) . 3_655 ?
C58 Ru4 Cl6 106.81(16) . 3_655 ?
C60 Ru4 Cl6 172.95(15) . 3_655 ?
C57 Ru4 Cl6 90.80(14) . 3_655 ?
Cl7 Ru4 Cl6 40.56(16) . 3_655 ?
Cl7 Ru4 Cl6 79.78(13) 3_655 3_655 ?
Cl8 Ru4 Cl6 48.94(17) . 3_655 ?
Cl6 Ru4 Cl6 97.13(9) . 3_655 ?
Cl8 Ru4 Cl6 76.56(15) 3_655 3_655 ?
Cl4 Cl3 Cl5 104.44(18) 3 3 ?
Cl4 Cl3 Ru3 64.40(13) 3 . ?
Cl5 Cl3 Ru3 63.96(11) 3 . ?
Cl4 Cl3 Ru3 59.66(12) 3 3 ?
Cl5 Cl3 Ru3 60.70(11) 3 3 ?
Ru3 Cl3 Ru3 80.42(9) . 3 ?
Cl5 Cl4 Cl3 139.2(2) 3 3 ?
Cl5 Cl4 Ru3 79.20(17) 3 . ?
Cl3 Cl4 Ru3 77.98(15) 3 . ?
Cl5 Cl4 Ru3 73.76(15) 3 3 ?
Cl3 Cl4 Ru3 72.86(14) 3 3 ?
Ru3 Cl4 Ru3 90.05(9) . 3 ?
Cl4 Cl5 Cl3 115.1(2) 3 3 ?
Cl4 Cl5 Ru3 69.34(15) 3 . ?
Cl3 Cl5 Ru3 68.20(12) 3 . ?
Cl4 Cl5 Ru3 64.03(14) 3 3 ?
Cl3 Cl5 Ru3 64.67(12) 3 3 ?
Ru3 Cl5 Ru3 83.86(8) . 3 ?
Cl7 Cl6 Cl8 112.1(2) 3_655 3_655 ?
Cl7 Cl6 Ru4 65.99(15) 3_655 . ?
Cl8 Cl6 Ru4 66.06(13) 3_655 . ?
Cl7 Cl6 Ru4 64.51(14) 3_655 3_655 ?
Cl8 Cl6 Ru4 64.46(13) 3_655 3_655 ?
Ru4 Cl6 Ru4 82.87(9) . 3_655 ?
Cl8 Cl7 Cl6 134.5(2) 3_655 3_655 ?
Cl8 Cl7 Ru4 74.81(16) 3_655 . ?
Cl6 Cl7 Ru4 74.93(16) 3_655 . ?
Cl8 Cl7 Ru4 73.01(16) 3_655 3_655 ?
Cl6 Cl7 Ru4 73.27(16) 3_655 3_655 ?
Ru4 Cl7 Ru4 88.99(9) . 3_655 ?
Cl7 Cl8 Cl6 113.3(2) 3_655 3_655 ?
Cl7 Cl8 Ru4 66.48(15) 3_655 . ?
Cl6 Cl8 Ru4 66.60(14) 3_655 . ?
Cl7 Cl8 Ru4 64.89(15) 3_655 3_655 ?
Cl6 Cl8 Ru4 65.03(13) 3_655 3_655 ?
Ru4 Cl8 Ru4 83.32(9) . 3_655 ?
C23 O2 H1O2 109.5 . . ?
C46 O4 H1O4 109.5 . . ?
C11 N1 C15 118.2(4) . . ?
C11 N1 Ru1 124.9(3) . . ?
C15 N1 Ru1 116.9(3) . . ?
C17 N2 C16 117.0(3) . . ?
C17 N2 Ru1 114.5(2) . . ?
C16 N2 Ru1 107.9(2) . . ?
C17 N2 H1N2 105.5 . . ?
C16 N2 H1N2 105.5 . . ?
Ru1 N2 H1N2 105.5 . . ?
C34 N3 C38 118.8(4) . . ?
C34 N3 Ru2 124.2(3) . . ?
C38 N3 Ru2 116.9(3) . . ?
C40 N4 C39 116.2(3) . . ?
C40 N4 Ru2 114.0(2) . . ?
C39 N4 Ru2 107.0(2) . . ?
C40 N4 H1N4 106.3 . . ?
C39 N4 H1N4 106.3 . . ?
Ru2 N4 H1N4 106.3 . . ?
C6 C1 C2 117.4(4) . . ?
C6 C1 C7 124.8(4) . . ?
C2 C1 C7 117.8(4) . . ?
C6 C1 Ru1 70.0(2) . . ?
C2 C1 Ru1 69.5(2) . . ?
C7 C1 Ru1 132.0(3) . . ?
C3 C2 C1 121.5(4) . . ?
C3 C2 Ru1 71.4(2) . . ?
C1 C2 Ru1 72.7(2) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
Ru1 C2 H2 129.1 . . ?
C2 C3 C4 120.5(4) . . ?
C2 C3 Ru1 71.5(2) . . ?
C4 C3 Ru1 71.3(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
Ru1 C3 H3 130 . . ?
C5 C4 C3 118.0(4) . . ?
C5 C4 C10 121.7(5) . . ?
C3 C4 C10 120.4(5) . . ?
C5 C4 Ru1 70.7(3) . . ?
C3 C4 Ru1 70.7(2) . . ?
C10 C4 Ru1 128.7(3) . . ?
C4 C5 C6 121.3(4) . . ?
C4 C5 Ru1 72.1(3) . . ?
C6 C5 Ru1 71.4(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
Ru1 C5 H5 129.6 . . ?
C1 C6 C5 121.3(4) . . ?
C1 C6 Ru1 73.4(2) . . ?
C5 C6 Ru1 70.6(3) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
Ru1 C6 H6 129 . . ?
C8 C7 C1 114.6(4) . . ?
C8 C7 C9 111.6(4) . . ?
C1 C7 C9 107.9(4) . . ?
C8 C7 H7 107.5 . . ?
C1 C7 H7 107.5 . . ?
C9 C7 H7 107.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 122.1(4) . . ?
N1 C11 H11 119 . . ?
C12 C11 H11 119 . . ?
C13 C12 C11 119.7(4) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 118.4(4) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
C13 C14 C15 119.4(4) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
N1 C15 C14 122.1(4) . . ?
N1 C15 C16 114.2(3) . . ?
C14 C15 C16 123.6(4) . . ?
N2 C16 C15 106.7(3) . . ?
N2 C16 H16A 110.4 . . ?
C15 C16 H16A 110.4 . . ?
N2 C16 H16B 110.4 . . ?
C15 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
C18 C17 C22 121.2(4) . . ?
C18 C17 N2 117.1(4) . . ?
C22 C17 N2 121.6(4) . . ?
C17 C18 C19 119.5(4) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 119.9(4) . . ?
C20 C19 H19 120 . . ?
C18 C19 H19 120 . . ?
C21 C20 C19 120.0(4) . . ?
C21 C20 C23 120.5(4) . . ?
C19 C20 C23 119.5(4) . . ?
C20 C21 C22 121.0(4) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C17 118.3(4) . . ?
C21 C22 H22 120.9 . . ?
C17 C22 H22 120.9 . . ?
O1 C23 O2 124.6(4) . . ?
O1 C23 C20 118.2(4) . . ?
O2 C23 C20 117.2(4) . . ?
C25 C24 C29 118.3(4) . . ?
C25 C24 C30 122.6(4) . . ?
C29 C24 C30 119.1(4) . . ?
C25 C24 Ru2 70.8(2) . . ?
C29 C24 Ru2 69.7(2) . . ?
C30 C24 Ru2 130.2(3) . . ?
C24 C25 C26 120.5(4) . . ?
C24 C25 Ru2 72.4(2) . . ?
C26 C25 Ru2 70.2(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
Ru2 C25 H25 130.3 . . ?
C27 C26 C25 121.5(4) . . ?
C27 C26 Ru2 71.7(2) . . ?
C25 C26 Ru2 71.7(2) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
Ru2 C26 H26 130 . . ?
C26 C27 C28 117.6(4) . . ?
C26 C27 C33 120.8(4) . . ?
C28 C27 C33 121.6(4) . . ?
C26 C27 Ru2 70.9(2) . . ?
C28 C27 Ru2 70.3(2) . . ?
C33 C27 Ru2 128.7(3) . . ?
C29 C28 C27 121.4(4) . . ?
C29 C28 Ru2 71.7(2) . . ?
C27 C28 Ru2 71.6(2) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
Ru2 C28 H28 130.1 . . ?
C28 C29 C24 120.7(4) . . ?
C28 C29 Ru2 70.9(2) . . ?
C24 C29 Ru2 72.5(2) . . ?
C28 C29 H29 119.7 . . ?
C24 C29 H29 119.7 . . ?
Ru2 C29 H29 129.4 . . ?
C24 C30 C31 115.7(4) . . ?
C24 C30 C32 108.0(4) . . ?
C31 C30 C32 111.2(4) . . ?
C24 C30 H30 107.2 . . ?
C31 C30 H30 107.2 . . ?
C32 C30 H30 107.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C33 H33A 109.5 . . ?
C27 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C27 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 C35 122.2(4) . . ?
N3 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C36 119.2(4) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C35 C36 C37 119.4(4) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C36 C37 C38 118.7(4) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 H37 120.7 . . ?
N3 C38 C37 121.9(4) . . ?
N3 C38 C39 114.3(3) . . ?
C37 C38 C39 123.8(4) . . ?
N4 C39 C38 106.1(3) . . ?
N4 C39 H39A 110.5 . . ?
C38 C39 H39A 110.5 . . ?
N4 C39 H39B 110.5 . . ?
C38 C39 H39B 110.5 . . ?
H39A C39 H39B 108.7 . . ?
C45 C40 C41 121.0(4) . . ?
C45 C40 N4 122.4(4) . . ?
C41 C40 N4 116.6(4) . . ?
C42 C41 C40 119.8(4) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C43 119.7(4) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C44 120.3(4) . . ?
C42 C43 C46 119.7(4) . . ?
C44 C43 C46 120.0(4) . . ?
C45 C44 C43 120.2(4) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C40 C45 C44 119.0(4) . . ?
C40 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
O3 C46 O4 124.9(4) . . ?
O3 C46 C43 118.6(4) . . ?
O4 C46 C43 116.4(4) . . ?
C48 C47 C52 117.6(5) . . ?
C48 C47 C53 123.2(5) . . ?
C52 C47 C53 119.2(5) . . ?
C48 C47 Ru3 70.1(3) . . ?
C52 C47 Ru3 70.0(3) . . ?
C53 C47 Ru3 129.3(3) . . ?
C47 C48 C49 121.3(5) . . ?
C47 C48 Ru3 71.9(3) . . ?
C49 C48 Ru3 70.7(3) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
Ru3 C48 H48 130.9 . . ?
C50 C49 C48 121.0(5) . . ?
C50 C49 Ru3 72.0(3) . . ?
C48 C49 Ru3 70.9(3) . . ?
C50 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
Ru3 C49 H49 130.3 . . ?
C51 C50 C49 117.9(5) . . ?
C51 C50 C56 121.3(6) . . ?
C49 C50 C56 120.8(6) . . ?
C51 C50 Ru3 70.6(3) . . ?
C49 C50 Ru3 70.0(3) . . ?
C56 C50 Ru3 128.8(4) . . ?
C50 C51 C52 121.5(5) . . ?
C50 C51 Ru3 71.6(3) . . ?
C52 C51 Ru3 70.6(3) . . ?
C50 C51 H51 119.2 . . ?
C52 C51 H51 119.2 . . ?
Ru3 C51 H51 131.6 . . ?
C51 C52 C47 120.7(5) . . ?
C51 C52 Ru3 71.3(3) . . ?
C47 C52 Ru3 71.6(3) . . ?
C51 C52 H52 119.7 . . ?
C47 C52 H52 119.7 . . ?
Ru3 C52 H52 130 . . ?
C47 C53 C55 108.6(5) . . ?
C47 C53 C54 113.8(4) . . ?
C55 C53 C54 110.5(5) . . ?
C47 C53 H53 107.9 . . ?
C55 C53 H53 107.9 . . ?
C54 C53 H53 107.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C50 C56 H56A 109.5 . . ?
C50 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C50 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C62 C57 C58 117.4(5) . . ?
C62 C57 C63 119.2(5) . . ?
C58 C57 C63 123.3(5) . . ?
C62 C57 Ru4 69.3(3) . . ?
C58 C57 Ru4 70.1(3) . . ?
C63 C57 Ru4 128.4(3) . . ?
C57 C58 C59 121.1(5) . . ?
C57 C58 Ru4 72.0(3) . . ?
C59 C58 Ru4 70.5(3) . . ?
C57 C58 H58 119.5 . . ?
C59 C58 H58 119.5 . . ?
Ru4 C58 H58 130.9 . . ?
C60 C59 C58 121.0(5) . . ?
C60 C59 Ru4 71.8(3) . . ?
C58 C59 Ru4 71.0(3) . . ?
C60 C59 H59 119.5 . . ?
C58 C59 H59 119.5 . . ?
Ru4 C59 H59 130.4 . . ?
C59 C60 C61 118.0(5) . . ?
C59 C60 C66 121.3(5) . . ?
C61 C60 C66 120.5(5) . . ?
C59 C60 Ru4 70.3(3) . . ?
C61 C60 Ru4 69.9(3) . . ?
C66 C60 Ru4 128.0(4) . . ?
C62 C61 C60 120.2(5) . . ?
C62 C61 Ru4 70.5(3) . . ?
C60 C61 Ru4 71.7(3) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
Ru4 C61 H61 130.6 . . ?
C57 C62 C61 122.2(5) . . ?
C57 C62 Ru4 72.8(3) . . ?
C61 C62 Ru4 71.1(3) . . ?
C57 C62 H62 118.9 . . ?
C61 C62 H62 118.9 . . ?
Ru4 C62 H62 129.9 . . ?
C57 C63 C64 114.7(5) . . ?
C57 C63 C65 108.4(4) . . ?
C64 C63 C65 110.2(5) . . ?
C57 C63 H63 107.8 . . ?
C64 C63 H63 107.8 . . ?
C65 C63 H63 107.8 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C60 C66 H66A 109.5 . . ?
C60 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C60 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
F5 P1 F2 91.4(2) . . ?
F5 P1 F4 90.2(2) . . ?
F2 P1 F4 178.3(2) . . ?
F5 P1 F6 90.3(2) . . ?
F2 P1 F6 90.0(2) . . ?
F4 P1 F6 90.7(2) . . ?
F5 P1 F1 90.8(2) . . ?
F2 P1 F1 91.4(2) . . ?
F4 P1 F1 87.9(2) . . ?
F6 P1 F1 178.2(3) . . ?
F5 P1 F3 179.7(2) . . ?
F2 P1 F3 88.4(2) . . ?
F4 P1 F3 90.01(19) . . ?
F6 P1 F3 89.42(19) . . ?
F1 P1 F3 89.5(2) . . ?
F11 P2 F7 88.0(7) . . ?
F11 P2 F9 175.1(9) . . ?
F7 P2 F9 96.0(7) . . ?
F11 P2 F8 97.4(8) . . ?
F7 P2 F8 83.6(7) . . ?
F9 P2 F8 85.7(7) . . ?
F11 P2 F12 89.1(7) . . ?
F7 P2 F12 169.9(8) . . ?
F9 P2 F12 87.3(6) . . ?
F8 P2 F12 87.2(6) . . ?
F11 P2 F10 92.3(7) . . ?
F7 P2 F10 101.4(7) . . ?
F9 P2 F10 84.3(6) . . ?
F8 P2 F10 169.2(8) . . ?
F12 P2 F10 88.3(6) . . ?
F8F P2F F7F 95.2(7) . . ?
F8F P2F F11F 95.5(7) . . ?
F7F P2F F11F 103.0(6) . . ?
F8F P2F F12F 91.5(6) . . ?
F7F P2F F12F 163.9(7) . . ?
F11F P2F F12F 90.9(5) . . ?
F8F P2F F10F 178.1(8) . . ?
F7F P2F F10F 84.3(6) . . ?
F11F P2F F10F 86.4(5) . . ?
F12F P2F F10F 88.5(5) . . ?
F8F P2F F9F 91.2(7) . . ?
F7F P2F F9F 79.1(6) . . ?
F11F P2F F9F 172.8(8) . . ?
F12F P2F F9F 86.2(6) . . ?
F10F P2F F9F 86.9(6) . . ?
F15 P3 F14 89.5(5) . . ?
F15 P3 F13 91.4(6) . . ?
F14 P3 F13 89.7(6) . . ?
F15 P3 F17 178.6(7) . . ?
F14 P3 F17 91.4(6) . . ?
F13 P3 F17 89.6(6) . . ?
F15 P3 F18 87.9(5) . . ?
F14 P3 F18 89.6(5) . . ?
F13 P3 F18 179.1(6) . . ?
F17 P3 F18 91.1(5) . . ?
F15 P3 F16 92.3(5) . . ?
F14 P3 F16 178.0(6) . . ?
F13 P3 F16 89.4(6) . . ?
F17 P3 F16 86.8(6) . . ?
F18 P3 F16 91.2(5) . . ?
F14F P3F F17F 93.3(6) . . ?
F14F P3F F13F 93.8(6) . . ?
F17F P3F F13F 92.3(6) . . ?
F14F P3F F18F 89.1(5) . . ?
F17F P3F F18F 87.2(5) . . ?
F13F P3F F18F 177.1(6) . . ?
F14F P3F F15F 88.3(6) . . ?
F17F P3F F15F 178.4(7) . . ?
F13F P3F F15F 87.8(6) . . ?
F18F P3F F15F 92.6(5) . . ?
F14F P3F F16F 175.1(6) . . ?
F17F P3F F16F 91.2(6) . . ?
F13F P3F F16F 87.9(5) . . ?
F18F P3F F16F 89.2(5) . . ?
F15F P3F F16F 87.2(5) . . ?
C67 O5 H1O5 109.5 . . ?
O5 C67 H67A 109.5 . . ?
O5 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O5 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H1O2 O3 0.84 1.77 2.592(5) 166.8 .
O4 H1O4 O1 0.84 1.75 2.575(4) 166.1 .
N2 H1N2 Cl2 1.04 2.39 3.296(3) 144.6 1_545
N4 H1N4 Cl1 1.04 2.36 3.265(3) 145.3 1_565
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound6_x2001fin
_database_code_depnum_ccdc_archive 'CCDC 1421204'
_audit_update_record             
;
2015-08-28 deposited with the CCDC.
2016-05-24 downloaded from the CCDC.
;

_audit_creation_date             2014-04-23T12:51:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C24 H28 Cl F6 N2 O3 P Ru'
_chemical_formula_weight         673.97

#----------------------------------------------------------------------------#
#                   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                   11.0744(2)
_cell_length_b                   13.2912(2)
_cell_length_c                   18.5618(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.4640(10)
_cell_angle_gamma                90
_cell_volume                     2719.74(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    19240
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      32.065

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

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear intense red'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_F_000             1360
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.95624
_exptl_absorpt_correction_T_max  1

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

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.356
_diffrn_orient_matrix_ub_11      -0.0607159
_diffrn_orient_matrix_ub_12      0.0176616
_diffrn_orient_matrix_ub_13      -0.0024581
_diffrn_orient_matrix_ub_21      0.0122777
_diffrn_orient_matrix_ub_22      0.0323284
_diffrn_orient_matrix_ub_23      -0.0288293
_diffrn_orient_matrix_ub_31      -0.0174744
_diffrn_orient_matrix_ub_32      -0.038607
_diffrn_orient_matrix_ub_33      -0.0252137
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_number            50527
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.204
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_number_total             8305
_reflns_number_gt                6849
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    
;
 SHELXS-2013
 Program for Crystal Structure Analysis (Release 2013-1)
 G. M. Sheldrick, Institüt für Anorganische Chemie der Universität,
 Tammanstrasse 4, D-3400 Göttingen, Germany.
 G. M. Sheldrick, Acta. Cryst., 2008, A64, 112 - 122
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

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

_refine_special_details          
;
 The [PF6] anion was found to be disordered over two positions with a ratio of
 0.532(5) : 0.468(5).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0266P)²+2.2353P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8305
_refine_ls_number_parameters     510
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0724
_refine_ls_wR_factor_gt          0.0673
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.065

#----------------------------------------------------------------------------#
#                   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
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
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'

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
Ru1 Ru 0.90449(2) 0.24881(2) 0.15552(2) 0.02235(4) Uani 1 d . .
Cl1 Cl 1.01273(5) 0.10668(4) 0.20796(2) 0.03254(10) Uani 1 d . .
P1 P 0.41261(5) 0.19225(5) -0.03573(3) 0.03622(12) Uani 0.532(5) d A 1
F1 F 0.4577(5) 0.2728(3) 0.02485(17) 0.0688(13) Uani 0.532(5) d A 1
F2 F 0.4097(6) 0.2807(5) -0.0939(3) 0.0574(14) Uani 0.532(5) d A 1
F3 F 0.5488(3) 0.1744(3) -0.0497(2) 0.0795(15) Uani 0.532(5) d A 1
F4 F 0.4208(8) 0.1040(6) 0.0217(4) 0.077(2) Uani 0.532(5) d A 1
F5 F 0.2774(3) 0.2157(4) -0.0204(2) 0.0881(16) Uani 0.532(5) d A 1
F6 F 0.3649(6) 0.1175(3) -0.09613(18) 0.0826(18) Uani 0.532(5) d A 1
P1F P 0.41261(5) 0.19225(5) -0.03573(3) 0.03622(12) Uani 0.468(5) d A 2
F1F F 0.3427(5) 0.2857(3) -0.0114(2) 0.0780(17) Uani 0.468(5) d A 2
F2F F 0.5320(4) 0.2302(4) 0.0107(2) 0.0676(17) Uani 0.468(5) d A 2
F3F F 0.3787(9) 0.1330(6) 0.0332(4) 0.067(2) Uani 0.468(5) d A 2
F4F F 0.2938(4) 0.1515(4) -0.0807(3) 0.0666(14) Uani 0.468(5) d A 2
F5F F 0.4456(7) 0.2532(5) -0.1039(3) 0.0558(17) Uani 0.468(5) d A 2
F6F F 0.4822(4) 0.0963(3) -0.0617(3) 0.0822(16) Uani 0.468(5) d A 2
O1 O 0.32999(16) 0.15058(17) 0.35914(9) 0.0545(5) Uani 1 d . .
O2 O 0.48285(14) 0.11291(12) 0.44202(7) 0.0380(3) Uani 1 d . .
O3 O 0.17379(16) 0.12453(17) 0.45486(10) 0.0528(5) Uani 1 d . .
N1 N 0.90853(14) 0.17351(11) 0.05742(8) 0.0250(3) Uani 1 d . .
N2 N 0.75156(14) 0.15622(11) 0.15190(8) 0.0261(3) Uani 1 d . .
C1 C 1.05466(17) 0.35305(14) 0.19087(10) 0.0281(4) Uani 1 d . .
C2 C 0.97459(18) 0.34384(14) 0.24685(10) 0.0284(4) Uani 1 d . .
C3 C 0.85054(18) 0.36195(14) 0.23359(11) 0.0305(4) Uani 1 d . .
C4 C 0.79800(17) 0.38778(14) 0.16269(11) 0.0304(4) Uani 1 d . .
C5 C 0.87571(18) 0.39751(14) 0.10758(10) 0.0296(4) Uani 1 d . .
C6 C 1.00272(18) 0.38149(14) 0.12194(10) 0.0282(4) Uani 1 d . .
C7 C 1.18733(18) 0.33024(17) 0.20897(11) 0.0339(4) Uani 1 d . .
C8 C 1.2524(2) 0.3004(2) 0.14420(14) 0.0457(6) Uani 1 d . .
C9 C 1.2481(3) 0.4207(2) 0.24762(17) 0.0539(7) Uani 1 d . .
C10 C 0.6633(2) 0.40205(19) 0.14840(15) 0.0410(5) Uani 1 d . .
C11 C 0.99576(18) 0.17956(15) 0.01228(10) 0.0291(4) Uani 1 d . .
C12 C 0.99111(19) 0.12440(15) -0.05142(10) 0.0320(4) Uani 1 d . .
C13 C 0.8946(2) 0.06158(16) -0.06958(10) 0.0343(4) Uani 1 d . .
C14 C 0.8040(2) 0.05423(15) -0.02340(11) 0.0328(4) Uani 1 d . .
C15 C 0.81415(17) 0.10994(14) 0.03990(9) 0.0271(3) Uani 1 d . .
C16 C 0.72891(18) 0.10289(15) 0.09410(10) 0.0291(4) Uani 1 d . .
C17 C 0.67239(17) 0.14856(14) 0.20833(10) 0.0269(3) Uani 1 d . .
C18 C 0.54762(18) 0.14320(16) 0.19187(10) 0.0327(4) Uani 1 d . .
C19 C 0.47362(19) 0.13829(16) 0.24780(11) 0.0340(4) Uani 1 d . .
C20 C 0.52363(18) 0.13736(14) 0.31952(10) 0.0300(4) Uani 1 d . .
C21 C 0.64841(18) 0.14201(14) 0.33495(10) 0.0297(4) Uani 1 d . .
C22 C 0.72339(18) 0.14848(14) 0.27970(10) 0.0284(4) Uani 1 d . .
C23 C 0.44517(19) 0.13171(15) 0.38058(11) 0.0335(4) Uani 1 d . .
C24 C 0.0936(3) 0.0480(3) 0.42498(19) 0.0684(8) Uani 1 d . .
H1O1 H 0.281(3) 0.140(3) 0.3948(19) 0.091(12) Uiso 1 d . .
H1O3 H 0.142(4) 0.188(3) 0.457(2) 0.103(14) Uiso 1 d . .
H2 H 1.0041(18) 0.3172(16) 0.2926(11) 0.023(5) Uiso 1 d . .
H3 H 0.8014(19) 0.3497(16) 0.2704(12) 0.028(5) Uiso 1 d . .
H5 H 0.8439(19) 0.4111(17) 0.0587(12) 0.030(6) Uiso 1 d . .
H6 H 1.0500(18) 0.3855(15) 0.0828(11) 0.023(5) Uiso 1 d . .
H7 H 1.193(2) 0.2753(19) 0.2418(14) 0.037(6) Uiso 1 d . .
H8A H 1.245(3) 0.355(2) 0.1077(16) 0.062(9) Uiso 1 d . .
H8B H 1.222(3) 0.237(2) 0.1244(17) 0.061(9) Uiso 1 d . .
H8C H 1.334(3) 0.289(2) 0.1573(15) 0.057(8) Uiso 1 d . .
H9A H 1.329(3) 0.402(3) 0.2626(18) 0.080(10) Uiso 1 d . .
H9B H 1.208(3) 0.436(2) 0.2905(17) 0.063(9) Uiso 1 d . .
H9C H 1.247(3) 0.486(3) 0.2121(18) 0.079(10) Uiso 1 d . .
H10A H 0.644(3) 0.467(2) 0.1614(16) 0.064(9) Uiso 1 d . .
H10B H 0.618(3) 0.359(2) 0.1781(16) 0.066(9) Uiso 1 d . .
H10C H 0.636(3) 0.390(2) 0.0995(16) 0.058(8) Uiso 1 d . .
H11 H 1.061(2) 0.2246(18) 0.0258(12) 0.032(6) Uiso 1 d . .
H12 H 1.053(2) 0.1333(17) -0.0796(13) 0.035(6) Uiso 1 d . .
H13 H 0.892(2) 0.0255(17) -0.1109(13) 0.034(6) Uiso 1 d . .
H14 H 0.737(2) 0.0122(18) -0.0321(12) 0.036(6) Uiso 1 d . .
H16 H 0.6641(19) 0.0586(16) 0.0876(11) 0.026(5) Uiso 1 d . .
H18 H 0.511(2) 0.1460(17) 0.1441(12) 0.032(6) Uiso 1 d . .
H19 H 0.392(2) 0.1365(18) 0.2360(12) 0.036(6) Uiso 1 d . .
H21 H 0.681(2) 0.1425(17) 0.3822(13) 0.033(6) Uiso 1 d . .
H22 H 0.807(2) 0.1520(17) 0.2910(12) 0.033(6) Uiso 1 d . .
H24A H 0.143(3) -0.017(2) 0.4413(15) 0.084(11) Uiso 1 d . .
H24B H 0.012(2) 0.051(3) 0.4484(15) 0.093(12) Uiso 1 d . .
H24C H 0.085(3) 0.058(3) 0.3692(12) 0.116(15) Uiso 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
Ru1 N1 2.0821(14) . ?
Ru1 N2 2.0894(15) . ?
Ru1 C5 2.1785(19) . ?
Ru1 C6 2.1934(18) . ?
Ru1 C2 2.1958(18) . ?
Ru1 C4 2.2023(18) . ?
Ru1 C3 2.2098(18) . ?
Ru1 C1 2.2154(18) . ?
Ru1 Cl1 2.3939(5) . ?
P1 F6 1.553(3) . ?
P1 F3 1.572(3) . ?
P1 F5 1.581(3) . ?
P1 F4 1.582(7) . ?
P1 F2 1.594(6) . ?
P1 F1 1.598(3) . ?
O1 C23 1.323(3) . ?
O1 H1O1 0.90(4) . ?
O2 C23 1.203(2) . ?
O3 C24 1.427(4) . ?
O3 H1O3 0.91(4) . ?
N1 C11 1.340(2) . ?
N1 C15 1.359(2) . ?
N2 C16 1.290(2) . ?
N2 C17 1.432(2) . ?
C1 C6 1.404(3) . ?
C1 C2 1.434(3) . ?
C1 C7 1.506(3) . ?
C2 C3 1.393(3) . ?
C2 H2 0.95(2) . ?
C3 C4 1.429(3) . ?
C3 H3 0.93(2) . ?
C4 C5 1.404(3) . ?
C4 C10 1.502(3) . ?
C5 C6 1.423(3) . ?
C5 H5 0.96(2) . ?
C6 H6 0.94(2) . ?
C7 C8 1.512(3) . ?
C7 C9 1.524(3) . ?
C7 H7 0.95(2) . ?
C8 H8A 0.99(3) . ?
C8 H8B 0.97(3) . ?
C8 H8C 0.93(3) . ?
C9 H9A 0.95(3) . ?
C9 H9B 0.97(3) . ?
C9 H9C 1.09(3) . ?
C10 H10A 0.92(3) . ?
C10 H10B 0.96(3) . ?
C10 H10C 0.94(3) . ?
C11 C12 1.388(3) . ?
C11 H11 0.96(2) . ?
C12 C13 1.373(3) . ?
C12 H12 0.91(2) . ?
C13 C14 1.383(3) . ?
C13 H13 0.90(2) . ?
C14 C15 1.384(3) . ?
C14 H14 0.93(2) . ?
C15 C16 1.447(3) . ?
C16 H16 0.93(2) . ?
C17 C18 1.388(3) . ?
C17 C22 1.390(3) . ?
C18 C19 1.384(3) . ?
C18 H18 0.94(2) . ?
C19 C20 1.392(3) . ?
C19 H19 0.91(2) . ?
C20 C21 1.386(3) . ?
C20 C23 1.494(3) . ?
C21 C22 1.382(3) . ?
C21 H21 0.92(2) . ?
C22 H22 0.93(2) . ?
C24 H24A 1.05(2) . ?
C24 H24B 1.04(2) . ?
C24 H24C 1.04(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N2 76.92(6) . . ?
N1 Ru1 C5 95.36(6) . . ?
N2 Ru1 C5 115.76(7) . . ?
N1 Ru1 C6 94.90(6) . . ?
N2 Ru1 C6 152.48(7) . . ?
C5 Ru1 C6 37.97(7) . . ?
N1 Ru1 C2 156.39(7) . . ?
N2 Ru1 C2 126.12(6) . . ?
C5 Ru1 C2 79.67(7) . . ?
C6 Ru1 C2 66.95(7) . . ?
N1 Ru1 C4 120.81(6) . . ?
N2 Ru1 C4 93.37(6) . . ?
C5 Ru1 C4 37.39(7) . . ?
C6 Ru1 C4 68.03(7) . . ?
C2 Ru1 C4 67.85(7) . . ?
N1 Ru1 C3 158.48(7) . . ?
N2 Ru1 C3 98.80(7) . . ?
C5 Ru1 C3 67.19(7) . . ?
C6 Ru1 C3 79.14(7) . . ?
C2 Ru1 C3 36.87(7) . . ?
C4 Ru1 C3 37.80(7) . . ?
N1 Ru1 C1 118.79(6) . . ?
N2 Ru1 C1 163.98(6) . . ?
C5 Ru1 C1 68.29(7) . . ?
C6 Ru1 C1 37.13(7) . . ?
C2 Ru1 C1 37.94(7) . . ?
C4 Ru1 C1 81.30(7) . . ?
C3 Ru1 C1 67.81(7) . . ?
N1 Ru1 Cl1 85.68(4) . . ?
N2 Ru1 Cl1 85.48(4) . . ?
C5 Ru1 Cl1 158.46(6) . . ?
C6 Ru1 Cl1 120.48(5) . . ?
C2 Ru1 Cl1 90.77(5) . . ?
C4 Ru1 Cl1 152.57(5) . . ?
C3 Ru1 Cl1 115.25(5) . . ?
C1 Ru1 Cl1 92.31(5) . . ?
F6 P1 F3 92.9(3) . . ?
F6 P1 F5 89.6(3) . . ?
F3 P1 F5 177.1(3) . . ?
F6 P1 F4 90.3(4) . . ?
F3 P1 F4 90.3(3) . . ?
F5 P1 F4 91.1(3) . . ?
F6 P1 F2 90.0(3) . . ?
F3 P1 F2 87.5(3) . . ?
F5 P1 F2 91.1(3) . . ?
F4 P1 F2 177.8(4) . . ?
F6 P1 F1 177.5(3) . . ?
F3 P1 F1 88.7(3) . . ?
F5 P1 F1 88.8(2) . . ?
F4 P1 F1 91.7(3) . . ?
F2 P1 F1 88.1(3) . . ?
C23 O1 H1O1 112(2) . . ?
C24 O3 H1O3 116(3) . . ?
C11 N1 C15 118.13(16) . . ?
C11 N1 Ru1 126.49(13) . . ?
C15 N1 Ru1 115.34(12) . . ?
C16 N2 C17 119.01(16) . . ?
C16 N2 Ru1 116.30(13) . . ?
C17 N2 Ru1 124.69(12) . . ?
C6 C1 C2 117.09(17) . . ?
C6 C1 C7 124.32(17) . . ?
C2 C1 C7 118.58(17) . . ?
C6 C1 Ru1 70.58(10) . . ?
C2 C1 Ru1 70.29(10) . . ?
C7 C1 Ru1 128.97(14) . . ?
C3 C2 C1 121.64(17) . . ?
C3 C2 Ru1 72.11(11) . . ?
C1 C2 Ru1 71.77(10) . . ?
C3 C2 H2 118.2(12) . . ?
C1 C2 H2 119.7(12) . . ?
Ru1 C2 H2 122.9(13) . . ?
C2 C3 C4 120.81(18) . . ?
C2 C3 Ru1 71.02(11) . . ?
C4 C3 Ru1 70.81(10) . . ?
C2 C3 H3 118.5(13) . . ?
C4 C3 H3 120.3(13) . . ?
Ru1 C3 H3 125.3(14) . . ?
C5 C4 C3 117.97(17) . . ?
C5 C4 C10 121.81(19) . . ?
C3 C4 C10 120.22(19) . . ?
C5 C4 Ru1 70.39(11) . . ?
C3 C4 Ru1 71.39(11) . . ?
C10 C4 Ru1 128.60(14) . . ?
C4 C5 C6 120.89(17) . . ?
C4 C5 Ru1 72.23(11) . . ?
C6 C5 Ru1 71.58(11) . . ?
C4 C5 H5 120.7(13) . . ?
C6 C5 H5 118.3(13) . . ?
Ru1 C5 H5 125.7(13) . . ?
C1 C6 C5 121.55(18) . . ?
C1 C6 Ru1 72.29(11) . . ?
C5 C6 Ru1 70.45(11) . . ?
C1 C6 H6 120.8(12) . . ?
C5 C6 H6 117.5(12) . . ?
Ru1 C6 H6 126.6(13) . . ?
C1 C7 C8 113.81(18) . . ?
C1 C7 C9 108.90(19) . . ?
C8 C7 C9 111.0(2) . . ?
C1 C7 H7 107.5(15) . . ?
C8 C7 H7 107.6(15) . . ?
C9 C7 H7 107.9(15) . . ?
C7 C8 H8A 109.8(17) . . ?
C7 C8 H8B 111.1(18) . . ?
H8A C8 H8B 112(2) . . ?
C7 C8 H8C 111.2(17) . . ?
H8A C8 H8C 109(2) . . ?
H8B C8 H8C 104(2) . . ?
C7 C9 H9A 107(2) . . ?
C7 C9 H9B 109.5(18) . . ?
H9A C9 H9B 108(3) . . ?
C7 C9 H9C 111.2(17) . . ?
H9A C9 H9C 110(3) . . ?
H9B C9 H9C 111(2) . . ?
C4 C10 H10A 108.5(18) . . ?
C4 C10 H10B 112.8(18) . . ?
H10A C10 H10B 105(3) . . ?
C4 C10 H10C 112.0(17) . . ?
H10A C10 H10C 111(2) . . ?
H10B C10 H10C 108(2) . . ?
N1 C11 C12 122.03(19) . . ?
N1 C11 H11 116.7(14) . . ?
C12 C11 H11 121.3(14) . . ?
C13 C12 C11 119.69(19) . . ?
C13 C12 H12 123.4(15) . . ?
C11 C12 H12 116.9(15) . . ?
C12 C13 C14 118.95(18) . . ?
C12 C13 H13 119.4(14) . . ?
C14 C13 H13 121.7(14) . . ?
C13 C14 C15 118.9(2) . . ?
C13 C14 H14 123.1(14) . . ?
C15 C14 H14 117.9(15) . . ?
N1 C15 C14 122.26(18) . . ?
N1 C15 C16 114.32(16) . . ?
C14 C15 C16 123.38(18) . . ?
N2 C16 C15 117.03(17) . . ?
N2 C16 H16 123.0(13) . . ?
C15 C16 H16 119.9(13) . . ?
C18 C17 C22 121.01(17) . . ?
C18 C17 N2 120.57(16) . . ?
C22 C17 N2 118.40(17) . . ?
C19 C18 C17 119.05(18) . . ?
C19 C18 H18 118.7(13) . . ?
C17 C18 H18 122.2(13) . . ?
C18 C19 C20 120.50(19) . . ?
C18 C19 H19 117.8(15) . . ?
C20 C19 H19 121.7(15) . . ?
C21 C20 C19 119.68(18) . . ?
C21 C20 C23 119.08(17) . . ?
C19 C20 C23 121.24(18) . . ?
C22 C21 C20 120.48(18) . . ?
C22 C21 H21 119.9(14) . . ?
C20 C21 H21 119.6(14) . . ?
C21 C22 C17 119.27(18) . . ?
C21 C22 H22 119.4(14) . . ?
C17 C22 H22 121.4(14) . . ?
O2 C23 O1 124.19(19) . . ?
O2 C23 C20 123.73(19) . . ?
O1 C23 C20 112.08(18) . . ?
O3 C24 H24A 100.8(19) . . ?
O3 C24 H24B 110(2) . . ?
H24A C24 H24B 111.1(17) . . ?
O3 C24 H24C 107(2) . . ?
H24A C24 H24C 112.5(17) . . ?
H24B C24 H24C 114.5(17) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1O1 O3 0.90(4) 1.72(4) 2.618(2) 173(3) .
O3 H1O3 F1 0.91(4) 2.55(4) 3.141(4) 123(3) 4_566
O3 H1O3 F2 0.91(4) 2.69(4) 3.233(7) 119(3) 4_566
O3 H1O3 F3 0.91(4) 2.10(4) 3.007(5) 171(4) 4_566

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF


#------------------------------------------------------------------------------#
#                            END OF DATA BLOCK                                 #
#------------------------------------------------------------------------------#


