# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_TransNHEtNO
_database_code_depnum_ccdc_archive 'CCDC 1911757'
_audit_update_record             
;
2019-04-23 deposited with the CCDC.	2019-06-21 downloaded from the CCDC.
;


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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C23 H19 Cl2 N6 O2 Ru, F6 P, 2(C3 H6 O)'
_chemical_formula_sum            'C29 H31 Cl2 F6 N6 O4 P Ru'
_chemical_formula_weight         844.54
_chemical_compound_source        'synthesis as described'

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

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

_cell_length_a                   11.7489(10)
_cell_length_b                   12.6748(11)
_cell_length_c                   13.5235(12)
_cell_angle_alpha                92.726(3)
_cell_angle_beta                 106.873(3)
_cell_angle_gamma                117.004(3)
_cell_volume                     1678.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9868
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      28.1

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

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             852
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_correction_T_min  0.7060
_exptl_absorpt_correction_T_max  0.7459

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_number            53504
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         26.732
_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_Friedel_coverage         0
_reflns_number_total             7112
_reflns_number_gt                6136
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       APEX2
_computing_cell_refinement       'APEX2 and SAINT'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'


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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0274P)²+2.6544P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7112
_refine_ls_number_parameters     447
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.076
_refine_ls_wR_factor_gt          0.0714
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.08

#----------------------------------------------------------------------------#
#                   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
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C 0.8360(3) 0.7795(2) 0.6315(2) 0.0171(5) Uani 1 1 d . . . . .
H1 H 0.879142 0.850927 0.68466 0.021 Uiso 1 1 calc R U . . .
C2 C 0.8442(3) 0.7898(2) 0.5319(2) 0.0191(5) Uani 1 1 d . . . . .
H2 H 0.892856 0.867232 0.517314 0.023 Uiso 1 1 calc R U . . .
C3 C 0.7812(3) 0.6866(2) 0.4541(2) 0.0192(5) Uani 1 1 d . . . . .
H3 H 0.785896 0.692092 0.385474 0.023 Uiso 1 1 calc R U . . .
C4 C 0.7108(2) 0.5746(2) 0.47753(19) 0.0160(5) Uani 1 1 d . . . . .
H4 H 0.666784 0.50252 0.42502 0.019 Uiso 1 1 calc R U . . .
C5 C 0.7054(2) 0.5690(2) 0.57805(18) 0.0136(5) Uani 1 1 d . . . . .
C6 C 0.6309(2) 0.4552(2) 0.60998(18) 0.0127(5) Uani 1 1 d . . . . .
C7 C 0.5531(2) 0.3398(2) 0.54715(18) 0.0134(5) Uani 1 1 d . . . . .
H7 H 0.544985 0.327467 0.475055 0.016 Uiso 1 1 calc R U . . .
C8 C 0.4862(2) 0.2413(2) 0.59025(18) 0.0133(5) Uani 1 1 d . . . . .
C9 C 0.5021(2) 0.2626(2) 0.69738(18) 0.0136(5) Uani 1 1 d . . . . .
H9 H 0.459645 0.197032 0.728958 0.016 Uiso 1 1 calc R U . . .
C10 C 0.5800(2) 0.3797(2) 0.75670(18) 0.0128(5) Uani 1 1 d . . . . .
C11 C 0.6065(2) 0.4177(2) 0.86943(18) 0.0134(5) Uani 1 1 d . . . . .
C12 C 0.5544(3) 0.3384(2) 0.93139(19) 0.0169(5) Uani 1 1 d . . . . .
H12 H 0.499021 0.25393 0.902319 0.02 Uiso 1 1 calc R U . . .
C13 C 0.5837(3) 0.3832(2) 1.0365(2) 0.0194(5) Uani 1 1 d . . . . .
H13 H 0.5478 0.329998 1.079962 0.023 Uiso 1 1 calc R U . . .
C14 C 0.6657(3) 0.5062(2) 1.07719(19) 0.0196(5) Uani 1 1 d . . . . .
H14 H 0.687121 0.538517 1.149085 0.023 Uiso 1 1 calc R U . . .
C15 C 0.7161(3) 0.5818(2) 1.01200(19) 0.0172(5) Uani 1 1 d . . . . .
H15 H 0.773136 0.666279 1.04035 0.021 Uiso 1 1 calc R U . . .
C16 C 0.3973(2) 0.1166(2) 0.52511(19) 0.0152(5) Uani 1 1 d . . . . .
C17 C 0.4172(3) 0.0797(2) 0.43606(19) 0.0182(5) Uani 1 1 d . . . . .
H17 H 0.490651 0.134476 0.416529 0.022 Uiso 1 1 calc R U . . .
C18 C 0.3291(3) -0.0381(2) 0.3750(2) 0.0208(6) Uani 1 1 d . . . . .
H18 H 0.344314 -0.063467 0.315095 0.025 Uiso 1 1 calc R U . . .
C19 C 0.2197(3) -0.1178(2) 0.4017(2) 0.0192(5) Uani 1 1 d . . . . .
C20 C 0.2001(3) -0.0820(2) 0.4914(2) 0.0207(6) Uani 1 1 d . . . . .
H20 H 0.126445 -0.13667 0.510761 0.025 Uiso 1 1 calc R U . . .
C21 C 0.2883(3) 0.0332(2) 0.5519(2) 0.0193(5) Uani 1 1 d . . . . .
H21 H 0.274901 0.056772 0.613503 0.023 Uiso 1 1 calc R U . . .
C22 C 0.1609(3) -0.2977(3) 0.2666(2) 0.0263(6) Uani 1 1 d . . . . .
H22A H 0.131434 -0.381687 0.276909 0.032 Uiso 1 1 calc R U . . .
H22B H 0.261122 -0.255843 0.284967 0.032 Uiso 1 1 calc R U . . .
C23 C 0.0944(3) -0.3012(3) 0.1510(2) 0.0347(7) Uani 1 1 d . . . . .
H23A H -0.004849 -0.350191 0.130118 0.052 Uiso 1 1 calc R U . . .
H23B H 0.126779 -0.337075 0.107388 0.052 Uiso 1 1 calc R U . . .
H23C H 0.118539 -0.218655 0.140967 0.052 Uiso 1 1 calc R U . . .
C26 C 0.3627(4) 0.9417(3) 0.0924(2) 0.0359(8) Uani 1 1 d . . . . .
C27 C 0.3191(4) 0.8827(4) -0.0212(3) 0.0515(10) Uani 1 1 d . . . . .
H27A H 0.367614 0.838014 -0.025902 0.077 Uiso 1 1 calc R U . . .
H27B H 0.340851 0.945146 -0.063441 0.077 Uiso 1 1 calc R U . . .
H27C H 0.220658 0.82672 -0.048316 0.077 Uiso 1 1 calc R U . . .
C28 C 0.3066(5) 1.0231(4) 0.1101(3) 0.0567(11) Uani 1 1 d . . . . .
H28A H 0.336073 1.053742 0.186059 0.085 Uiso 1 1 calc R U . . .
H28B H 0.206704 0.977526 0.080347 0.085 Uiso 1 1 calc R U . . .
H28C H 0.34017 1.091305 0.075308 0.085 Uiso 1 1 calc R U . . .
C29 C 0.7958(3) 0.3187(3) 0.3762(3) 0.0394(8) Uani 1 1 d . . . . .
C30 C 0.9474(3) 0.3674(3) 0.3989(3) 0.0413(8) Uani 1 1 d . . . . .
H30A H 0.981445 0.435664 0.364369 0.062 Uiso 1 1 calc R U . . .
H30B H 0.961939 0.303187 0.371659 0.062 Uiso 1 1 calc R U . . .
H30C H 0.996608 0.39457 0.475402 0.062 Uiso 1 1 calc R U . . .
C31 C 0.7031(5) 0.2389(5) 0.2723(3) 0.0770(16) Uani 1 1 d . . . . .
H31A H 0.709438 0.164463 0.267168 0.116 Uiso 1 1 calc R U . . .
H31B H 0.728699 0.280378 0.216593 0.116 Uiso 1 1 calc R U . . .
H31C H 0.60925 0.218506 0.263825 0.116 Uiso 1 1 calc R U . . .
Cl1 Cl 0.94062(6) 0.60798(6) 0.84251(5) 0.02020(14) Uani 1 1 d . . . . .
Cl2 Cl 0.54859(6) 0.65268(5) 0.74866(5) 0.01804(13) Uani 1 1 d . . . . .
F1 F 0.24376(18) 0.23085(14) 0.77828(13) 0.0316(4) Uani 1 1 d . . . . .
F2 F 0.07902(17) 0.04565(15) 0.68017(12) 0.0307(4) Uani 1 1 d . . . . .
F3 F 0.08591(17) -0.02950(16) 0.83006(14) 0.0375(4) Uani 1 1 d . . . . .
F4 F 0.25023(18) 0.15709(15) 0.92770(12) 0.0299(4) Uani 1 1 d . . . . .
F5 F 0.27914(16) 0.07073(14) 0.79432(12) 0.0268(4) Uani 1 1 d . . . . .
F6 F 0.0509(2) 0.1322(2) 0.81560(15) 0.0460(5) Uani 1 1 d . . . . .
N1 N 0.8515(2) 0.78488(19) 0.88444(17) 0.0199(5) Uani 1 1 d . . . . .
N5 N 0.1274(2) -0.23622(19) 0.33838(17) 0.0210(5) Uani 1 1 d . . . . .
N2 N 0.7690(2) 0.67180(18) 0.65508(16) 0.0154(4) Uani 1 1 d . . . . .
N3 N 0.6414(2) 0.47204(17) 0.71232(15) 0.0122(4) Uani 1 1 d . . . . .
N4 N 0.6869(2) 0.53918(18) 0.90965(15) 0.0143(4) Uani 1 1 d . . . . .
O1 O 0.9197(2) 0.87564(18) 0.94369(17) 0.0378(6) Uani 1 1 d . . . . .
O2 O 0.4216(2) 0.9103(2) 0.16540(18) 0.0404(6) Uani 1 1 d . . . . .
O3 O 0.7546(2) 0.3330(2) 0.44614(19) 0.0408(6) Uani 1 1 d . . . . .
P1 P 0.16319(7) 0.10055(6) 0.80367(5) 0.02068(15) Uani 1 1 d . . . . .
Ru1 Ru 0.75192(2) 0.64072(2) 0.80148(2) 0.01267(6) Uani 1 1 d . . . . .
N6 N 0.0065(2) -0.2921(2) 0.35077(18) 0.0250(5) Uani 1 1 d . . . . .
O4 O -0.0710(2) -0.39600(17) 0.29687(16) 0.0305(5) Uani 1 1 d . . . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.340(3) . ?
C1 C2 1.387(4) . ?
C1 H1 0.95 . ?
C2 C3 1.379(4) . ?
C2 H2 0.95 . ?
C3 C4 1.389(4) . ?
C3 H3 0.95 . ?
C4 C5 1.383(3) . ?
C4 H4 0.95 . ?
C5 N2 1.369(3) . ?
C5 C6 1.471(3) . ?
C6 N3 1.351(3) . ?
C6 C7 1.383(3) . ?
C7 C8 1.400(3) . ?
C7 H7 0.95 . ?
C8 C9 1.402(3) . ?
C8 C16 1.483(3) . ?
C9 C10 1.383(3) . ?
C9 H9 0.95 . ?
C10 N3 1.342(3) . ?
C10 C11 1.474(3) . ?
C11 N4 1.363(3) . ?
C11 C12 1.381(3) . ?
C12 C13 1.387(3) . ?
C12 H12 0.95 . ?
C13 C14 1.381(4) . ?
C13 H13 0.95 . ?
C14 C15 1.384(4) . ?
C14 H14 0.95 . ?
C15 N4 1.345(3) . ?
C15 H15 0.95 . ?
C16 C17 1.390(3) . ?
C16 C21 1.402(4) . ?
C17 C18 1.402(4) . ?
C17 H17 0.95 . ?
C18 C19 1.389(4) . ?
C18 H18 0.95 . ?
C19 C20 1.390(4) . ?
C19 N5 1.423(3) . ?
C20 C21 1.377(3) . ?
C20 H20 0.95 . ?
C21 H21 0.95 . ?
C22 N5 1.460(3) . ?
C22 C23 1.520(4) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C26 O2 1.226(4) . ?
C26 C28 1.497(5) . ?
C26 C27 1.507(4) . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 O3 1.221(4) . ?
C29 C31 1.470(5) . ?
C29 C30 1.521(5) . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
Cl1 Ru1 2.3533(7) . ?
Cl2 Ru1 2.3641(7) . ?
F1 P1 1.6014(17) . ?
F2 P1 1.5992(17) . ?
F3 P1 1.5980(18) . ?
F4 P1 1.6116(17) . ?
F5 P1 1.6055(17) . ?
F6 P1 1.5887(19) . ?
N1 O1 1.145(3) . ?
N1 Ru1 1.752(2) . ?
N5 N6 1.335(3) . ?
N2 Ru1 2.085(2) . ?
N3 Ru1 2.0089(19) . ?
N4 Ru1 2.077(2) . ?
N6 O4 1.237(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 C2 121.9(2) . . ?
N2 C1 H1 119 . . ?
C2 C1 H1 119 . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.1(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 119.3(2) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N2 C5 C4 121.2(2) . . ?
N2 C5 C6 115.3(2) . . ?
C4 C5 C6 123.5(2) . . ?
N3 C6 C7 119.7(2) . . ?
N3 C6 C5 112.9(2) . . ?
C7 C6 C5 127.3(2) . . ?
C6 C7 C8 119.7(2) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C9 118.6(2) . . ?
C7 C8 C16 121.7(2) . . ?
C9 C8 C16 119.6(2) . . ?
C10 C9 C8 119.5(2) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N3 C10 C9 120.2(2) . . ?
N3 C10 C11 113.4(2) . . ?
C9 C10 C11 126.4(2) . . ?
N4 C11 C12 121.4(2) . . ?
N4 C11 C10 115.0(2) . . ?
C12 C11 C10 123.6(2) . . ?
C11 C12 C13 119.3(2) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 119.3(2) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 119.2(2) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N4 C15 C14 121.9(2) . . ?
N4 C15 H15 119 . . ?
C14 C15 H15 119 . . ?
C17 C16 C21 118.4(2) . . ?
C17 C16 C8 121.8(2) . . ?
C21 C16 C8 119.8(2) . . ?
C16 C17 C18 120.2(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 119.9(2) . . ?
C18 C19 N5 120.6(2) . . ?
C20 C19 N5 119.5(2) . . ?
C21 C20 C19 119.6(2) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C16 121.7(2) . . ?
C20 C21 H21 119.1 . . ?
C16 C21 H21 119.1 . . ?
N5 C22 C23 113.2(2) . . ?
N5 C22 H22A 108.9 . . ?
C23 C22 H22A 108.9 . . ?
N5 C22 H22B 108.9 . . ?
C23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2 C26 C28 122.2(3) . . ?
O2 C26 C27 121.7(3) . . ?
C28 C26 C27 115.2(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 C29 C31 122.3(3) . . ?
O3 C29 C30 120.7(3) . . ?
C31 C29 C30 116.4(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 N1 Ru1 175.5(2) . . ?
N6 N5 C19 115.8(2) . . ?
N6 N5 C22 120.6(2) . . ?
C19 N5 C22 123.6(2) . . ?
C1 N2 C5 119.0(2) . . ?
C1 N2 Ru1 126.61(17) . . ?
C5 N2 Ru1 114.40(16) . . ?
C10 N3 C6 122.2(2) . . ?
C10 N3 Ru1 118.62(15) . . ?
C6 N3 Ru1 119.14(16) . . ?
C15 N4 C11 119.0(2) . . ?
C15 N4 Ru1 126.52(17) . . ?
C11 N4 Ru1 114.52(15) . . ?
F6 P1 F3 90.95(11) . . ?
F6 P1 F2 90.82(10) . . ?
F3 P1 F2 90.79(9) . . ?
F6 P1 F1 90.16(11) . . ?
F3 P1 F1 178.73(11) . . ?
F2 P1 F1 89.80(9) . . ?
F6 P1 F5 178.62(11) . . ?
F3 P1 F5 89.40(10) . . ?
F2 P1 F5 90.51(9) . . ?
F1 P1 F5 89.47(9) . . ?
F6 P1 F4 89.80(10) . . ?
F3 P1 F4 89.89(9) . . ?
F2 P1 F4 179.07(11) . . ?
F1 P1 F4 89.51(9) . . ?
F5 P1 F4 88.87(9) . . ?
N1 Ru1 N3 177.12(9) . . ?
N1 Ru1 N4 99.38(9) . . ?
N3 Ru1 N4 78.42(8) . . ?
N1 Ru1 N2 104.01(9) . . ?
N3 Ru1 N2 78.19(8) . . ?
N4 Ru1 N2 156.60(8) . . ?
N1 Ru1 Cl1 91.35(8) . . ?
N3 Ru1 Cl1 86.78(6) . . ?
N4 Ru1 Cl1 89.44(6) . . ?
N2 Ru1 Cl1 89.82(6) . . ?
N1 Ru1 Cl2 94.76(8) . . ?
N3 Ru1 Cl2 87.11(6) . . ?
N4 Ru1 Cl2 89.49(6) . . ?
N2 Ru1 Cl2 88.77(6) . . ?
Cl1 Ru1 Cl2 173.89(2) . . ?
O4 N6 N5 114.7(2) . . ?

####################################################################### 
# 
# 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_IS300915
_database_code_depnum_ccdc_archive 'CCDC 1911758'
_audit_update_record             
;
2019-04-23 deposited with the CCDC.	2019-06-21 downloaded from the CCDC.
;

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C27 H27 Cl2 N5 Ru, F6 P'
_chemical_formula_sum            'C27 H27 Cl2 F6 N5 P Ru'
_chemical_formula_weight         738.48
_chemical_compound_source        'synthesis as described'

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

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

_cell_length_a                   8.5133(9)
_cell_length_b                   39.637(4)
_cell_length_c                   10.0803(11)
_cell_angle_alpha                90
_cell_angle_beta                 106.784(3)
_cell_angle_gamma                90
_cell_volume                     3256.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3569
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      25.24

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

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1484
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_correction_T_min  0.6348
_exptl_absorpt_correction_T_max  0.7459

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

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_number            13715
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         5.107
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_reflns_Friedel_coverage         0
_reflns_number_total             3323
_reflns_number_gt                2539
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       APEX2
_computing_cell_refinement       'APEX2 and SAINT'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'


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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0548P)²+5.0060P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3323
_refine_ls_number_parameters     310
_refine_ls_number_restraints     422
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.047
_refine_ls_wR_factor_ref         0.1175
_refine_ls_wR_factor_gt          0.1064
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.086

#----------------------------------------------------------------------------#
#                   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
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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
C13 C 1 0.90040(16) 0.25 0.065(2) Uani 1 2 d S T P . .
C14 C 1 0.9376(2) 0.25 0.141(5) Uani 1 2 d S T P . .
H14A H 0.912191 0.945691 0.283549 0.212 Uiso 0.5 1 calc R U P . .
H14B H 0.985035 0.945691 0.157381 0.212 Uiso 0.5 1 calc R U P . .
H14C H 1.102774 0.945691 0.30907 0.212 Uiso 0.5 1 calc R U P . .
C1 C 0.6284(5) 0.83331(10) 0.1266(4) 0.0373(9) Uani 1 1 d . . . . .
H1 H 0.653029 0.856221 0.134071 0.045 Uiso 1 1 calc R U . . .
C2 C 0.4674(5) 0.82336(11) 0.0748(4) 0.0385(9) Uani 1 1 d . . . . .
H2 H 0.384552 0.839413 0.048606 0.046 Uiso 1 1 calc R U . . .
C3 C 0.4301(5) 0.79000(11) 0.0621(4) 0.0370(9) Uani 1 1 d . . . . .
H3 H 0.321772 0.783071 0.026109 0.044 Uiso 1 1 calc R U . . .
C4 C 0.5536(5) 0.76651(10) 0.1026(4) 0.0324(8) Uani 1 1 d . . . . .
H4 H 0.5292 0.743596 0.094251 0.039 Uiso 1 1 calc R U . . .
C5 C 0.7134(4) 0.77709(9) 0.1557(3) 0.0261(8) Uani 1 1 d . . . . .
C6 C 0.8550(4) 0.75402(9) 0.2034(3) 0.0266(8) Uani 1 1 d . . . . .
C7 C 0.8540(4) 0.71959(9) 0.2035(4) 0.0284(8) Uani 1 1 d . . . . .
H7 H 0.754619 0.708201 0.172127 0.034 Uiso 1 1 calc R U . . .
C8 C 1 0.70101(12) 0.25 0.0290(11) Uani 1 2 d S T P . .
C9 C 1 0.66437(14) 0.25 0.0402(14) Uani 1 2 d S T P . .
C10 C 0.8565(7) 0.64571(12) 0.2255(6) 0.0727(17) Uani 1 1 d . . . . .
H10 H 0.757158 0.657069 0.208983 0.087 Uiso 1 1 calc R U . . .
C11 C 0.8562(9) 0.61118(14) 0.2249(8) 0.105(3) Uani 1 1 d . . . . .
H11 H 0.756549 0.599858 0.207172 0.126 Uiso 1 1 calc R U . . .
C12 C 1 0.59251(18) 0.25 0.090(3) Uani 1 2 d S T P B .
N4 N 1 0.87204(11) 0.25 0.0432(12) Uani 1 2 d S T P . .
N1 N 0.7512(4) 0.81071(7) 0.1669(3) 0.0281(7) Uani 1 1 d . . . . .
N2 N 1 0.77073(10) 0.25 0.0239(9) Uani 1 2 d S T P . .
Ru1 Ru 1 0.81973(2) 0.25 0.02804(16) Uani 1 2 d S T P . .
Cl1 Cl 0.97008(12) 0.82099(2) 0.47396(10) 0.0389(2) Uani 1 1 d . . . . .
F5 F 0.633(3) 0.8983(5) 0.324(3) 0.128(4) Uani 0.347(6) 1 d D U P A -1
F1 F 0.594(3) 0.9558(4) 0.358(2) 0.148(4) Uani 0.347(6) 1 d D U P A -1
F2 F 0.405(2) 0.9168(3) 0.372(2) 0.131(3) Uani 0.347(6) 1 d D U P A -1
P1 P 0.499(2) 0.92707(17) 0.261(2) 0.124(2) Uani 0.347(6) 1 d D U P A -1
F4 F 0.594(2) 0.9346(4) 0.1493(18) 0.140(4) Uani 0.347(6) 1 d D U P A -1
F3 F 0.412(3) 0.8969(5) 0.162(3) 0.143(5) Uani 0.347(6) 1 d D U P A -1
F6 F 0.363(2) 0.9542(4) 0.195(3) 0.141(4) Uani 0.347(6) 1 d D U P A -1
F5' F 0.682(3) 0.9456(6) 0.392(4) 0.137(5) Uani 0.153(6) 1 d D U P A -2
F1' F 0.390(4) 0.9556(7) 0.321(5) 0.138(5) Uani 0.153(6) 1 d D U P A -2
F2' F 0.511(5) 0.9075(6) 0.419(3) 0.135(5) Uani 0.153(6) 1 d D U P A -2
P1' P 0.519(3) 0.9299(4) 0.290(3) 0.132(3) Uani 0.153(6) 1 d D U P A -2
F4' F 0.532(5) 0.9539(8) 0.167(4) 0.140(5) Uani 0.153(6) 1 d D U P A -2
F3' F 0.651(4) 0.9044(8) 0.263(4) 0.138(5) Uani 0.153(6) 1 d D U P A -2
F6' F 0.362(4) 0.9122(7) 0.189(4) 0.141(5) Uani 0.153(6) 1 d D U P A -2
N3 N 1 0.55821(16) 0.25 0.121(3) Uani 1 2 d DS T P . .
C15 C 1.151(2) 0.5383(5) 0.314(3) 0.153(11) Uani 0.5 1 d D U P B 1
H15A H 1.22474 0.551394 0.387355 0.184 Uiso 0.5 1 calc R U P B 1
H15B H 1.12225 0.517919 0.35519 0.184 Uiso 0.5 1 calc R U P B 1
C16 C 1.236(3) 0.5290(7) 0.210(3) 0.192(11) Uani 0.5 1 d D U P B 1
H16A H 1.175841 0.511483 0.151155 0.289 Uiso 0.5 1 calc R U P B 1
H16B H 1.344725 0.521055 0.256546 0.289 Uiso 0.5 1 calc R U P B 1
H16C H 1.24313 0.548399 0.155106 0.289 Uiso 0.5 1 calc R U P B 1
C15' C 1.140(3) 0.5386(9) 0.229(3) 0.178(14) Uani 0.5 1 d D U P B 2
H15C H 1.099283 0.51815 0.177502 0.213 Uiso 0.5 1 calc R U P B 2
H15D H 1.19509 0.551865 0.174673 0.213 Uiso 0.5 1 calc R U P B 2
C16' C 1.259(3) 0.5296(6) 0.364(3) 0.223(14) Uani 0.5 1 d D U P B 2
H16D H 1.315809 0.549572 0.406505 0.335 Uiso 0.5 1 calc R U P B 2
H16E H 1.337014 0.513614 0.349222 0.335 Uiso 0.5 1 calc R U P B 2
H16F H 1.201458 0.519907 0.423681 0.335 Uiso 0.5 1 calc R U P B 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
C13 N4 1.124(7) . ?
C13 C14 1.475(10) . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C14 H14A 0.96 2_755 ?
C14 H14B 0.96 2_755 ?
C14 H14C 0.96 2_755 ?
C1 N1 1.347(5) . ?
C1 C2 1.376(6) . ?
C1 H1 0.93 . ?
C2 C3 1.357(5) . ?
C2 H2 0.93 . ?
C3 C4 1.375(5) . ?
C3 H3 0.93 . ?
C4 C5 1.376(5) . ?
C4 H4 0.93 . ?
C5 N1 1.368(4) . ?
C5 C6 1.478(5) . ?
C6 N2 1.360(4) . ?
C6 C7 1.365(5) . ?
C7 C8 1.404(4) . ?
C7 H7 0.93 . ?
C8 C9 1.452(7) . ?
C9 C10 1.388(6) 2_755 ?
C9 C10 1.388(6) . ?
C10 C11 1.369(7) . ?
C10 H10 0.93 . ?
C11 C12 1.390(7) . ?
C11 H11 0.93 . ?
C12 N3 1.359(9) . ?
N4 Ru1 2.074(4) . ?
N1 Ru1 2.072(3) . ?
N2 Ru1 1.942(4) . ?
Ru1 Cl1 2.3444(10) . ?
Ru1 Cl1 2.3444(10) 2_755 ?
F5 P1 1.606(12) . ?
F1 P1 1.569(12) . ?
F2 P1 1.603(12) . ?
P1 F6 1.581(12) . ?
P1 F4 1.594(12) . ?
P1 F3 1.595(12) . ?
F5' P1' 1.597(14) . ?
F1' P1' 1.587(14) . ?
F2' P1' 1.591(14) . ?
P1' F4' 1.592(14) . ?
P1' F6' 1.595(14) . ?
P1' F3' 1.598(14) . ?
N3 C15 1.490(16) . ?
N3 C15 1.490(16) 2_755 ?
N3 C15' 1.490(17) 2_755 ?
N3 C15' 1.490(17) . ?
C15 C16 1.48(3) . ?
C15 H15A 0.97 . ?
C15 H15B 0.97 . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?
C15' C16' 1.49(3) . ?
C15' H15C 0.97 . ?
C15' H15D 0.97 . ?
C16' H16D 0.96 . ?
C16' H16E 0.96 . ?
C16' H16F 0.96 . ?

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
N4 C13 C14 180 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14A 109.478(7) . 2_755 ?
H14A C14 H14A 141.1 . 2_755 ?
H14B C14 H14A 56.3 . 2_755 ?
H14C C14 H14A 56.2 . 2_755 ?
C13 C14 H14B 109.477(7) . 2_755 ?
H14A C14 H14B 56.3 . 2_755 ?
H14B C14 H14B 141.1 . 2_755 ?
H14C C14 H14B 56.2 . 2_755 ?
H14A C14 H14B 109.5 2_755 2_755 ?
C13 C14 H14C 109.478(4) . 2_755 ?
H14A C14 H14C 56.2 . 2_755 ?
H14B C14 H14C 56.3 . 2_755 ?
H14C C14 H14C 141.1 . 2_755 ?
H14A C14 H14C 109.5 2_755 2_755 ?
H14B C14 H14C 109.5 2_755 2_755 ?
N1 C1 C2 121.7(4) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C3 C2 C1 119.7(4) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 119.6(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 120.8(3) . . ?
N1 C5 C6 115.2(3) . . ?
C4 C5 C6 124.0(3) . . ?
N2 C6 C7 119.5(3) . . ?
N2 C6 C5 112.6(3) . . ?
C7 C6 C5 127.9(3) . . ?
C6 C7 C8 121.3(3) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C7 116.7(4) 2_755 . ?
C7 C8 C9 121.6(2) 2_755 . ?
C7 C8 C9 121.6(2) . . ?
C10 C9 C10 115.6(6) 2_755 . ?
C10 C9 C8 122.2(3) 2_755 . ?
C10 C9 C8 122.2(3) . . ?
C11 C10 C9 122.3(6) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C10 C11 C12 122.1(6) . . ?
C10 C11 H11 119 . . ?
C12 C11 H11 119 . . ?
N3 C12 C11 122.2(3) . . ?
N3 C12 C11 122.2(3) . 2_755 ?
C11 C12 C11 115.7(7) . 2_755 ?
C13 N4 Ru1 180 . . ?
C1 N1 C5 118.7(3) . . ?
C1 N1 Ru1 128.4(3) . . ?
C5 N1 Ru1 112.9(2) . . ?
C6 N2 C6 121.7(4) 2_755 . ?
C6 N2 Ru1 119.1(2) 2_755 . ?
C6 N2 Ru1 119.1(2) . . ?
N2 Ru1 N1 80.07(8) . 2_755 ?
N2 Ru1 N1 80.07(8) . . ?
N1 Ru1 N1 160.14(16) 2_755 . ?
N2 Ru1 N4 180 . . ?
N1 Ru1 N4 99.93(8) 2_755 . ?
N1 Ru1 N4 99.93(8) . . ?
N2 Ru1 Cl1 91.23(3) . . ?
N1 Ru1 Cl1 89.84(8) 2_755 . ?
N1 Ru1 Cl1 90.58(8) . . ?
N4 Ru1 Cl1 88.77(3) . . ?
N2 Ru1 Cl1 91.23(3) . 2_755 ?
N1 Ru1 Cl1 90.58(8) 2_755 2_755 ?
N1 Ru1 Cl1 89.84(8) . 2_755 ?
N4 Ru1 Cl1 88.77(3) . 2_755 ?
Cl1 Ru1 Cl1 177.55(5) . 2_755 ?
F1 P1 F6 87.3(8) . . ?
F1 P1 F4 91.7(10) . . ?
F6 P1 F4 92.2(10) . . ?
F1 P1 F3 176.8(12) . . ?
F6 P1 F3 95.5(12) . . ?
F4 P1 F3 86.5(11) . . ?
F1 P1 F2 91.2(10) . . ?
F6 P1 F2 90.5(10) . . ?
F4 P1 F2 176.2(9) . . ?
F3 P1 F2 90.5(11) . . ?
F1 P1 F5 95.2(12) . . ?
F6 P1 F5 177.5(12) . . ?
F4 P1 F5 88.0(10) . . ?
F3 P1 F5 82.0(8) . . ?
F2 P1 F5 89.2(10) . . ?
F1' P1' F2' 90.5(14) . . ?
F1' P1' F4' 88.5(14) . . ?
F2' P1' F4' 176.9(16) . . ?
F1' P1' F6' 84.8(14) . . ?
F2' P1' F6' 93.1(14) . . ?
F4' P1' F6' 89.7(14) . . ?
F1' P1' F5' 98.5(15) . . ?
F2' P1' F5' 85.7(14) . . ?
F4' P1' F5' 91.5(15) . . ?
F6' P1' F5' 176.6(15) . . ?
F1' P1' F3' 178.8(16) . . ?
F2' P1' F3' 89.3(14) . . ?
F4' P1' F3' 91.7(15) . . ?
F6' P1' F3' 96.4(15) . . ?
F5' P1' F3' 80.3(14) . . ?
C12 N3 C15 122.1(9) . . ?
C12 N3 C15 122.1(9) . 2_755 ?
C15 N3 C15 115.9(18) . 2_755 ?
C12 N3 C15' 121.5(16) . 2_755 ?
C15 N3 C15' 106.7(14) . 2_755 ?
C12 N3 C15' 121.5(16) . . ?
C15' N3 C15' 117(3) 2_755 . ?
C16 C15 N3 111.2(19) . . ?
C16 C15 H15A 109.4 . . ?
N3 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
N3 C15 H15B 109.4 . . ?
H15A C15 H15B 108 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C16' C15' N3 111(2) . . ?
C16' C15' H15C 109.5 . . ?
N3 C15' H15C 109.5 . . ?
C16' C15' H15D 109.5 . . ?
N3 C15' H15D 109.5 . . ?
H15C C15' H15D 108.1 . . ?
C15' C16' H16D 109.5 . . ?
C15' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C15' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 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_CisNEt2
_database_code_depnum_ccdc_archive 'CCDC 1911760'
_audit_update_record             
;
2019-04-23 deposited with the CCDC.	2019-06-21 downloaded from the CCDC.
;
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C25 H24 Cl2 N5 O Ru, C2 F3 O2'
_chemical_formula_sum            'C27 H24 Cl2 F3 N5 O3 Ru'
_chemical_formula_weight         695.48
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_Int_Tables_number      60
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   25.0164(18)
_cell_length_b                   15.6581(11)
_cell_length_c                   14.4095(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5644.3(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9672
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      23.20

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

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2800

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

_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.6802
_exptl_absorpt_correction_T_max  0.7454

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_number            96772
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.534
_diffrn_reflns_theta_max         26.395
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             5775
_reflns_number_gt                4097
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       APEX2
_computing_cell_refinement       'APEX2 and SAINT'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_atom_sites_solution_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)+(0.0809P)²+46.0589P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5775
_refine_ls_number_parameters     520
_refine_ls_number_restraints     579
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0812
_refine_ls_wR_factor_ref         0.226
_refine_ls_wR_factor_gt          0.2006
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.913
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.138

#----------------------------------------------------------------------------#
#                   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
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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
C1 C 0.6936(4) 0.3572(7) 0.4716(6) 0.067(2) Uani 1 1 d . . . . .
H1 H 0.718195 0.312585 0.484661 0.08 Uiso 1 1 calc R U . . .
C2 C 0.7115(5) 0.4400(7) 0.4697(7) 0.076(3) Uani 1 1 d . . . . .
H2 H 0.74808 0.452559 0.480854 0.091 Uiso 1 1 calc R U . . .
C3 C 0.6761(5) 0.5041(7) 0.4516(6) 0.081(3) Uani 1 1 d . . . . .
H3 H 0.687907 0.561764 0.451522 0.097 Uiso 1 1 calc R U . . .
C4 C 0.6238(5) 0.4859(6) 0.4337(6) 0.067(3) Uani 1 1 d . . . . .
H4 H 0.599042 0.53042 0.421373 0.081 Uiso 1 1 calc R U . . .
C5 C 0.6075(4) 0.4022(5) 0.4338(5) 0.054(2) Uani 1 1 d . . . . .
C6 C 0.5529(3) 0.3724(5) 0.4112(5) 0.0463(18) Uani 1 1 d . . . . .
C7 C 0.5090(4) 0.4225(5) 0.3874(5) 0.053(2) Uani 1 1 d . . . . .
H7 H 0.512223 0.483001 0.386931 0.063 Uiso 1 1 calc R U . . .
C8 C 0.4600(4) 0.3842(5) 0.3642(5) 0.051(2) Uani 1 1 d . . . . .
C9 C 0.4577(3) 0.2937(5) 0.3629(5) 0.0505(19) Uani 1 1 d . . . . .
H9 H 0.425678 0.265561 0.344824 0.061 Uiso 1 1 calc R U . . .
C10 C 0.5022(3) 0.2463(5) 0.3881(5) 0.0447(17) Uani 1 1 d . . . . .
C11 C 0.5057(3) 0.1524(5) 0.3886(5) 0.0469(18) Uani 1 1 d . . . . .
C12 C 0.4657(3) 0.0994(5) 0.3594(5) 0.0518(19) Uani 1 1 d . . . . .
H12 H 0.432365 0.12195 0.339194 0.062 Uiso 1 1 calc R U . . .
C13 C 0.4748(4) 0.0112(5) 0.3598(6) 0.056(2) Uani 1 1 d . . . . .
H13 H 0.447587 -0.027233 0.340428 0.067 Uiso 1 1 calc R U . . .
C14 C 0.5236(4) -0.0191(5) 0.3887(6) 0.061(2) Uani 1 1 d . . . . .
H14 H 0.53042 -0.078811 0.388487 0.074 Uiso 1 1 calc R U . . .
C15 C 0.5621(4) 0.0356(5) 0.4173(6) 0.052(2) Uani 1 1 d . . . . .
H15 H 0.595536 0.013587 0.437387 0.063 Uiso 1 1 calc R U . . .
C16 C 0.4118(4) 0.4327(5) 0.3410(5) 0.054(2) Uani 1 1 d . . . . .
C17 C 0.4150(4) 0.5187(6) 0.3140(6) 0.063(2) Uani 1 1 d . . . . .
H17 H 0.448791 0.546144 0.311519 0.076 Uiso 1 1 calc R U . . .
C18 C 0.3691(4) 0.5641(6) 0.2910(6) 0.067(3) Uani 1 1 d . . . . .
H18 H 0.372267 0.622005 0.27213 0.08 Uiso 1 1 calc R U . . .
C19 C 0.3181(4) 0.5261(6) 0.2951(7) 0.070(3) Uani 1 1 d . . . . .
C20 C 0.3158(4) 0.4402(6) 0.3241(7) 0.071(3) Uani 1 1 d . . . . .
H20 H 0.282143 0.412384 0.329017 0.085 Uiso 1 1 calc R U . . .
C21 C 0.3619(4) 0.3962(6) 0.3455(6) 0.063(2) Uani 1 1 d . . . . .
H21 H 0.359047 0.338171 0.364227 0.076 Uiso 1 1 calc R U . . .
C22 C 0.2741(4) 0.6540(6) 0.2297(7) 0.078(3) Uani 1 1 d . . . . .
H22A H 0.243876 0.659499 0.185693 0.094 Uiso 1 1 calc R U . . .
H22B H 0.307648 0.65831 0.193589 0.094 Uiso 1 1 calc R U . . .
C23 C 0.2718(4) 0.7266(6) 0.2984(7) 0.075(3) Uani 1 1 d . . . . .
H23A H 0.242614 0.716591 0.342422 0.112 Uiso 1 1 calc R U . . .
H23B H 0.265519 0.780292 0.26521 0.112 Uiso 1 1 calc R U . . .
H23C H 0.305752 0.729986 0.332049 0.112 Uiso 1 1 calc R U . . .
C27 C 0.3955(16) 0.240(2) 0.578(4) 0.096(2) Uani 0.32 1 d D U P A 1
O2 O 0.3952(12) 0.3227(14) 0.590(2) 0.097(3) Uani 0.32 1 d D U P A 1
O3 O 0.4404(11) 0.1990(14) 0.5703(19) 0.095(3) Uani 0.32 1 d D U P A 1
C26 C 0.3493(12) 0.1875(18) 0.541(2) 0.098(2) Uani 0.32 1 d D U P A 1
F1 F 0.3624(10) 0.1384(14) 0.4712(16) 0.103(3) Uani 0.32 1 d D U P A 1
F2 F 0.3099(9) 0.2405(13) 0.5116(17) 0.100(3) Uani 0.32 1 d D U P A 1
F3 F 0.3306(10) 0.1321(14) 0.5966(17) 0.106(3) Uani 0.32 1 d . U P A 1
C27' C 0.4484(10) 0.2847(13) 0.599(2) 0.095(2) Uani 0.43 1 d D U P B 2
O2' O 0.4713(9) 0.3599(9) 0.6164(15) 0.115(4) Uani 0.43 1 d D U P B 2
O3' O 0.4841(8) 0.2256(9) 0.5954(13) 0.088(3) Uani 0.43 1 d D U P B 2
C26' C 0.3951(12) 0.2440(17) 0.579(2) 0.096(2) Uani 0.43 1 d D U P B 2
F1' F 0.3587(7) 0.2979(9) 0.5493(11) 0.098(2) Uani 0.43 1 d D U P B 2
F2' F 0.3726(7) 0.2118(10) 0.6581(11) 0.101(3) Uani 0.43 1 d D U P B 2
F3' F 0.3942(7) 0.1793(10) 0.5221(12) 0.099(2) Uani 0.43 1 d D U P B 2
C27" C 0.3910(18) 0.231(2) 0.574(3) 0.096(2) Uani 0.25 1 d D U P C 3
O2" O 0.4020(16) 0.3110(17) 0.558(2) 0.095(3) Uani 0.25 1 d D U P C 3
O3" O 0.4022(15) 0.1878(19) 0.648(2) 0.097(3) Uani 0.25 1 d D U P C 3
C26" C 0.3447(15) 0.1831(19) 0.529(2) 0.098(2) Uani 0.25 1 d D U P C 3
F1" F 0.3533(12) 0.1004(14) 0.528(2) 0.102(3) Uani 0.25 1 d D U P C 3
F2" F 0.3432(12) 0.1997(16) 0.4375(16) 0.101(3) Uani 0.25 1 d D U P C 3
F3" F 0.3021(11) 0.2042(16) 0.573(2) 0.103(3) Uani 0.25 1 d D U P C 3
N1 N 0.5903(3) 0.2166(4) 0.5760(5) 0.0578(19) Uani 1 1 d . . . . .
N2 N 0.6424(3) 0.3378(4) 0.4554(4) 0.0493(15) Uani 1 1 d . . . . .
N3 N 0.5477(3) 0.2865(4) 0.4130(4) 0.0453(14) Uani 1 1 d . . . . .
N4 N 0.5538(3) 0.1213(4) 0.4179(4) 0.0442(14) Uani 1 1 d . . . . .
N5 N 0.2717(4) 0.5701(5) 0.2736(7) 0.091(3) Uani 1 1 d D . . . .
C24 C 0.2172(6) 0.5378(10) 0.3061(10) 0.062(5) Uani 0.68(2) 1 d D U P D 1
H24A H 0.221266 0.502668 0.362802 0.074 Uiso 0.68(2) 1 calc R U P D 1
H24B H 0.193374 0.586474 0.320399 0.074 Uiso 0.68(2) 1 calc R U P D 1
C25 C 0.1941(7) 0.4851(10) 0.2291(10) 0.075(5) Uani 0.68(2) 1 d D U P D 1
H25A H 0.193178 0.518974 0.171902 0.113 Uiso 0.68(2) 1 calc R U P D 1
H25B H 0.157667 0.467623 0.245523 0.113 Uiso 0.68(2) 1 calc R U P D 1
H25C H 0.216234 0.434258 0.219419 0.113 Uiso 0.68(2) 1 calc R U P D 1
C24' C 0.2270(10) 0.522(2) 0.228(2) 0.080(10) Uani 0.32(2) 1 d D U P D 2
H24C H 0.238771 0.4652 0.206338 0.096 Uiso 0.32(2) 1 calc R U P D 2
H24D H 0.212259 0.554496 0.174328 0.096 Uiso 0.32(2) 1 calc R U P D 2
C25' C 0.1869(15) 0.516(3) 0.305(3) 0.104(15) Uani 0.32(2) 1 d D U P D 2
H25D H 0.205182 0.498109 0.362547 0.156 Uiso 0.32(2) 1 calc R U P D 2
H25E H 0.159701 0.472978 0.289375 0.156 Uiso 0.32(2) 1 calc R U P D 2
H25F H 0.169753 0.571113 0.315029 0.156 Uiso 0.32(2) 1 calc R U P D 2
Ru1 Ru 0.60876(3) 0.21668(4) 0.45267(4) 0.0477(2) Uani 1 1 d . . . . .
Cl1 Cl 0.63415(8) 0.21048(13) 0.29806(14) 0.0524(5) Uani 1 1 d . . . . .
Cl2 Cl 0.68467(10) 0.13022(16) 0.49291(17) 0.0722(7) Uani 1 1 d . . . . .
O1 O 0.5900(4) 0.2071(6) 0.6485(7) 0.108(3) Uani 1 1 d . . . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.338(11) . ?
C1 C2 1.372(14) . ?
C1 H1 0.95 . ?
C2 C3 1.363(16) . ?
C2 H2 0.95 . ?
C3 C4 1.363(15) . ?
C3 H3 0.95 . ?
C4 C5 1.372(12) . ?
C4 H4 0.95 . ?
C5 N2 1.368(10) . ?
C5 C6 1.480(12) . ?
C6 N3 1.352(9) . ?
C6 C7 1.393(10) . ?
C7 C8 1.405(12) . ?
C7 H7 0.95 . ?
C8 C9 1.420(11) . ?
C8 C16 1.465(11) . ?
C9 C10 1.387(10) . ?
C9 H9 0.95 . ?
C10 N3 1.348(10) . ?
C10 C11 1.472(10) . ?
C11 N4 1.365(10) . ?
C11 C12 1.367(12) . ?
C12 C13 1.400(11) . ?
C12 H12 0.95 . ?
C13 C14 1.376(12) . ?
C13 H13 0.95 . ?
C14 C15 1.352(12) . ?
C14 H14 0.95 . ?
C15 N4 1.359(9) . ?
C15 H15 0.95 . ?
C16 C21 1.375(13) . ?
C16 C17 1.404(12) . ?
C17 C18 1.389(12) . ?
C17 H17 0.95 . ?
C18 C19 1.411(14) . ?
C18 H18 0.95 . ?
C19 N5 1.384(12) . ?
C19 C20 1.410(13) . ?
C20 C21 1.378(12) . ?
C20 H20 0.95 . ?
C21 H21 0.95 . ?
C22 N5 1.459(13) . ?
C22 C23 1.508(13) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C27 O3 1.30(3) . ?
C27 O2 1.31(3) . ?
C27 C26 1.51(4) . ?
C26 F3 1.27(4) . ?
C26 F1 1.31(3) . ?
C26 F2 1.36(3) . ?
C27' O3' 1.29(3) . ?
C27' O2' 1.33(2) . ?
C27' C26' 1.51(4) . ?
C26' F3' 1.30(3) . ?
C26' F1' 1.31(3) . ?
C26' F2' 1.37(3) . ?
C27" O3" 1.29(3) . ?
C27" O2" 1.30(3) . ?
C27" C26" 1.52(4) . ?
C26" F3" 1.28(4) . ?
C26" F1" 1.31(3) . ?
C26" F2" 1.35(3) . ?
N1 O1 1.055(10) . ?
N1 Ru1 1.836(8) . ?
N2 Ru1 2.075(7) . ?
N3 Ru1 1.964(6) . ?
N4 Ru1 2.090(7) . ?
N5 C24' 1.50(2) . ?
N5 C24 1.527(17) . ?
C24 C25 1.499(17) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C24' C25' 1.51(2) . ?
C24' H24C 0.99 . ?
C24' H24D 0.99 . ?
C25' H25D 0.98 . ?
C25' H25E 0.98 . ?
C25' H25F 0.98 . ?
Ru1 Cl1 2.319(2) . ?
Ru1 Cl2 2.403(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
N2 C1 C2 121.6(10) . . ?
N2 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C3 C2 C1 119.2(10) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C4 C3 C2 120.3(10) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.0(10) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N2 C5 C4 121.0(9) . . ?
N2 C5 C6 113.9(7) . . ?
C4 C5 C6 125.1(8) . . ?
N3 C6 C7 119.3(8) . . ?
N3 C6 C5 113.6(7) . . ?
C7 C6 C5 127.2(7) . . ?
C6 C7 C8 120.4(7) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 117.8(7) . . ?
C7 C8 C16 123.5(7) . . ?
C9 C8 C16 118.7(8) . . ?
C10 C9 C8 119.8(8) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
N3 C10 C9 119.9(7) . . ?
N3 C10 C11 114.5(7) . . ?
C9 C10 C11 125.6(8) . . ?
N4 C11 C12 121.6(7) . . ?
N4 C11 C10 114.2(7) . . ?
C12 C11 C10 124.2(7) . . ?
C11 C12 C13 118.6(8) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C14 C13 C12 119.1(8) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 120.4(8) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 N4 121.3(8) . . ?
C14 C15 H15 119.4 . . ?
N4 C15 H15 119.4 . . ?
C21 C16 C17 117.7(8) . . ?
C21 C16 C8 121.4(8) . . ?
C17 C16 C8 120.9(9) . . ?
C18 C17 C16 120.7(10) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 121.5(9) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
N5 C19 C20 120.5(10) . . ?
N5 C19 C18 122.7(9) . . ?
C20 C19 C18 116.8(8) . . ?
C21 C20 C19 120.6(10) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C16 C21 C20 122.7(9) . . ?
C16 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
N5 C22 C23 113.1(9) . . ?
N5 C22 H22A 109 . . ?
C23 C22 H22A 109 . . ?
N5 C22 H22B 109 . . ?
C23 C22 H22B 109 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 C27 O2 120(3) . . ?
O3 C27 C26 112(2) . . ?
O2 C27 C26 125(2) . . ?
F3 C26 F1 100(2) . . ?
F3 C26 F2 110(3) . . ?
F1 C26 F2 107(2) . . ?
F3 C26 C27 116(3) . . ?
F1 C26 C27 113(3) . . ?
F2 C26 C27 110(2) . . ?
O3' C27' O2' 110(2) . . ?
O3' C27' C26' 108(2) . . ?
O2' C27' C26' 142(2) . . ?
F3' C26' F1' 106(2) . . ?
F3' C26' F2' 103(2) . . ?
F1' C26' F2' 103(2) . . ?
F3' C26' C27' 118(3) . . ?
F1' C26' C27' 114(2) . . ?
F2' C26' C27' 111(2) . . ?
O3" C27" O2" 127(3) . . ?
O3" C27" C26" 105(2) . . ?
O2" C27" C26" 124(3) . . ?
F3" C26" F1" 114(3) . . ?
F3" C26" F2" 114(3) . . ?
F1" C26" F2" 100(2) . . ?
F3" C26" C27" 107(3) . . ?
F1" C26" C27" 112(2) . . ?
F2" C26" C27" 110(3) . . ?
O1 N1 Ru1 163.7(9) . . ?
C1 N2 C5 118.8(8) . . ?
C1 N2 Ru1 126.8(6) . . ?
C5 N2 Ru1 114.3(6) . . ?
C10 N3 C6 122.8(6) . . ?
C10 N3 Ru1 118.3(5) . . ?
C6 N3 Ru1 118.9(6) . . ?
C15 N4 C11 119.0(7) . . ?
C15 N4 Ru1 127.4(6) . . ?
C11 N4 Ru1 113.5(5) . . ?
C19 N5 C22 120.7(10) . . ?
C19 N5 C24' 118.4(14) . . ?
C22 N5 C24' 106.8(14) . . ?
C19 N5 C24 121.0(10) . . ?
C22 N5 C24 117.9(9) . . ?
C25 C24 N5 107.5(12) . . ?
C25 C24 H24A 110.2 . . ?
N5 C24 H24A 110.2 . . ?
C25 C24 H24B 110.2 . . ?
N5 C24 H24B 110.2 . . ?
H24A C24 H24B 108.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C24' C25' 102(2) . . ?
N5 C24' H24C 111.4 . . ?
C25' C24' H24C 111.4 . . ?
N5 C24' H24D 111.4 . . ?
C25' C24' H24D 111.4 . . ?
H24C C24' H24D 109.3 . . ?
C24' C25' H25D 109.5 . . ?
C24' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C24' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
N1 Ru1 N3 94.9(3) . . ?
N1 Ru1 N2 94.8(3) . . ?
N3 Ru1 N2 79.2(3) . . ?
N1 Ru1 N4 93.8(3) . . ?
N3 Ru1 N4 79.4(3) . . ?
N2 Ru1 N4 157.5(2) . . ?
N1 Ru1 Cl1 177.2(2) . . ?
N3 Ru1 Cl1 87.52(18) . . ?
N2 Ru1 Cl1 86.87(18) . . ?
N4 Ru1 Cl1 85.42(17) . . ?
N1 Ru1 Cl2 88.0(2) . . ?
N3 Ru1 Cl2 177.03(19) . . ?
N2 Ru1 Cl2 101.0(2) . . ?
N4 Ru1 Cl2 100.09(17) . . ?
Cl1 Ru1 Cl2 89.53(8) . . ?

####################################################################### 
# 
# 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_IS200317
_database_code_depnum_ccdc_archive 'CCDC 1911759'
_audit_update_record             
;
2019-04-23 deposited with the CCDC.	2019-06-21 downloaded from the CCDC.
;


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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C25 H23 Cl2 N6 O3 Ru, F6 P'
_chemical_formula_sum            'C25 H23 Cl2 F6 N6 O3 P Ru'
_chemical_formula_weight         772.43
_chemical_compound_source        'synthesis as described'

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

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

_cell_length_a                   11.546(4)
_cell_length_b                   12.407(4)
_cell_length_c                   13.352(4)
_cell_angle_alpha                97.082(12)
_cell_angle_beta                 100.947(13)
_cell_angle_gamma                116.663(13)
_cell_volume                     1630.1(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9218
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      32.32

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

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             772
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_correction_T_min  0.7040
_exptl_absorpt_correction_T_max  0.7465

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_number            77258
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.599
_diffrn_reflns_theta_max         31.506
_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_Friedel_coverage         0
_reflns_number_total             10868
_reflns_number_gt                9206
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       APEX2
_computing_cell_refinement       'APEX2 and SAINT'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'


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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0609P)²+2.9822P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10868
_refine_ls_number_parameters     443
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.042
_refine_ls_wR_factor_ref         0.1274
_refine_ls_wR_factor_gt          0.1187
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.141
_refine_diff_density_min         -1.402
_refine_diff_density_rms         0.114

#----------------------------------------------------------------------------#
#                   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
C C 0.0033 0.0016 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 C 0.8231(3) 0.8081(2) 0.6299(2) 0.0252(5) Uani 1 1 d . . . . .
H1 H 0.860176 0.878898 0.686552 0.03 Uiso 1 1 calc R U . . .
C2 C 0.8347(3) 0.8247(3) 0.5310(2) 0.0277(5) Uani 1 1 d . . . . .
H2 H 0.879174 0.905952 0.519912 0.033 Uiso 1 1 calc R U . . .
C3 C 0.7811(3) 0.7223(3) 0.4488(2) 0.0297(6) Uani 1 1 d . . . . .
H3 H 0.787534 0.732228 0.380326 0.036 Uiso 1 1 calc R U . . .
C4 C 0.7176(3) 0.6045(3) 0.46680(19) 0.0258(5) Uani 1 1 d . . . . .
H4 H 0.681199 0.532934 0.411018 0.031 Uiso 1 1 calc R U . . .
C5 C 0.7078(2) 0.5923(2) 0.56672(18) 0.0206(4) Uani 1 1 d . . . . .
C6 C 0.6393(2) 0.4721(2) 0.59429(18) 0.0195(4) Uani 1 1 d . . . . .
C7 C 0.5715(2) 0.3560(2) 0.52641(18) 0.0220(4) Uani 1 1 d . . . . .
H7 H 0.567812 0.348012 0.454034 0.026 Uiso 1 1 calc R U . . .
C8 C 0.5080(2) 0.2496(2) 0.56435(19) 0.0217(4) Uani 1 1 d . . . . .
C9 C 0.5189(3) 0.2668(2) 0.67257(19) 0.0220(4) Uani 1 1 d . . . . .
H9 H 0.478913 0.19689 0.701357 0.026 Uiso 1 1 calc R U . . .
C10 C 0.5874(2) 0.3847(2) 0.73685(18) 0.0196(4) Uani 1 1 d . . . . .
C11 C 0.6066(2) 0.4184(2) 0.85069(18) 0.0203(4) Uani 1 1 d . . . . .
C12 C 0.5565(3) 0.3328(2) 0.9098(2) 0.0246(5) Uani 1 1 d . . . . .
H12 H 0.50596 0.246595 0.877204 0.03 Uiso 1 1 calc R U . . .
C13 C 0.5807(3) 0.3737(3) 1.0167(2) 0.0268(5) Uani 1 1 d . . . . .
H13 H 0.546562 0.31603 1.058267 0.032 Uiso 1 1 calc R U . . .
C14 C 0.6550(3) 0.4996(3) 1.06218(19) 0.0270(5) Uani 1 1 d . . . . .
H14 H 0.673187 0.529399 1.135507 0.032 Uiso 1 1 calc R U . . .
C15 C 0.7029(3) 0.5819(2) 0.99995(18) 0.0242(5) Uani 1 1 d . . . . .
H15 H 0.754016 0.668407 1.031503 0.029 Uiso 1 1 calc R U . . .
C16 C 0.4306(3) 0.1255(2) 0.4936(2) 0.0254(5) Uani 1 1 d . . . . .
C17 C 0.4257(3) 0.1067(3) 0.3880(2) 0.0315(6) Uani 1 1 d . . . . .
H17 H 0.476278 0.175161 0.361027 0.038 Uiso 1 1 calc R U . . .
C18 C 0.3482(3) -0.0106(3) 0.3212(2) 0.0356(7) Uani 1 1 d . . . . .
C19 C 0.2686(3) -0.1152(3) 0.3535(3) 0.0401(7) Uani 1 1 d D U . . .
C22 C 0.1896(15) -0.2632(12) 0.1877(10) 0.0567(19) Uani 0.294(7) 1 d D U P A 1
H22A H 0.153216 -0.354113 0.16686 0.068 Uiso 0.294(7) 1 calc R U P A 1
H22B H 0.287258 -0.222902 0.19315 0.068 Uiso 0.294(7) 1 calc R U P A 1
C23 C 0.1195(19) -0.2229(16) 0.1024(13) 0.074(3) Uani 0.294(7) 1 d D U P A 1
H23A H 0.026512 -0.289433 0.070077 0.111 Uiso 0.294(7) 1 calc R U P A 1
H23B H 0.16822 -0.205966 0.048671 0.111 Uiso 0.294(7) 1 calc R U P A 1
H23C H 0.118821 -0.147628 0.133995 0.111 Uiso 0.294(7) 1 calc R U P A 1
N5 N 0.1714(19) -0.2310(14) 0.2906(12) 0.0516(17) Uani 0.294(7) 1 d D U P A 1
C24 C 0.133(2) -0.3335(16) 0.3475(15) 0.053(2) Uani 0.294(7) 1 d D U P A 1
H24A H 0.206848 -0.308304 0.412197 0.063 Uiso 0.294(7) 1 calc R U P A 1
H24B H 0.123319 -0.408565 0.302398 0.063 Uiso 0.294(7) 1 calc R U P A 1
C25 C 0.0024(17) -0.3645(18) 0.3764(14) 0.052(3) Uani 0.294(7) 1 d D U P A 1
H25A H 0.020834 -0.304435 0.440247 0.077 Uiso 0.294(7) 1 calc R U P A 1
H25B H -0.036506 -0.448291 0.388709 0.077 Uiso 0.294(7) 1 calc R U P A 1
H25C H -0.061366 -0.360796 0.318756 0.077 Uiso 0.294(7) 1 calc R U P A 1
C22' C 0.1127(6) -0.2481(5) 0.1789(5) 0.0532(12) Uani 0.706(7) 1 d D U P A 2
H22C H 0.139797 -0.166316 0.161708 0.064 Uiso 0.706(7) 1 calc R U P A 2
H22D H 0.015937 -0.286078 0.17628 0.064 Uiso 0.706(7) 1 calc R U P A 2
C23' C 0.1319(7) -0.3305(5) 0.0971(5) 0.0615(16) Uani 0.706(7) 1 d D U P A 2
H23D H 0.226488 -0.290544 0.095909 0.092 Uiso 0.706(7) 1 calc R U P A 2
H23E H 0.074198 -0.34316 0.027796 0.092 Uiso 0.706(7) 1 calc R U P A 2
H23F H 0.107526 -0.410857 0.114711 0.092 Uiso 0.706(7) 1 calc R U P A 2
N5' N 0.1909(7) -0.2300(6) 0.2848(5) 0.0478(12) Uani 0.706(7) 1 d D U P A 2
C24' C 0.1200(8) -0.3400(7) 0.3245(6) 0.0556(14) Uani 0.706(7) 1 d D U P A 2
H24C H 0.176258 -0.333529 0.393308 0.067 Uiso 0.706(7) 1 calc R U P A 2
H24D H 0.101381 -0.415826 0.274904 0.067 Uiso 0.706(7) 1 calc R U P A 2
C25' C -0.0094(10) -0.3469(11) 0.3359(9) 0.094(3) Uani 0.706(7) 1 d D U P A 2
H25D H 0.00075 -0.263238 0.348529 0.141 Uiso 0.706(7) 1 calc R U P A 2
H25E H -0.032206 -0.383245 0.395229 0.141 Uiso 0.706(7) 1 calc R U P A 2
H25F H -0.081643 -0.398855 0.271382 0.141 Uiso 0.706(7) 1 calc R U P A 2
C20 C 0.2794(4) -0.0953(3) 0.4614(3) 0.0434(8) Uani 1 1 d . . . . .
H20 H 0.232476 -0.164173 0.489297 0.052 Uiso 1 1 calc R U . . .
C21 C 0.3562(3) 0.0211(3) 0.5282(3) 0.0368(7) Uani 1 1 d . . . . .
H21 H 0.358185 0.030204 0.600326 0.044 Uiso 1 1 calc R U . . .
N6 N 0.3691(5) -0.0163(4) 0.2170(3) 0.0662(11) Uani 1 1 d . . . . .
Cl1 Cl 0.93650(7) 0.63868(6) 0.81783(5) 0.02993(13) Uani 1 1 d . . . . .
Cl2 Cl 0.52470(6) 0.64374(6) 0.75343(4) 0.02402(12) Uani 1 1 d . . . . .
F1 F 0.2545(2) 0.23626(16) 0.79131(14) 0.0433(5) Uani 1 1 d . . . . .
F2 F 0.0861(3) 0.0600(2) 0.6800(2) 0.0921(13) Uani 1 1 d . . . . .
F3 F 0.0919(2) -0.04680(18) 0.80464(17) 0.0440(5) Uani 1 1 d . . . . .
F4 F 0.2633(2) 0.13171(19) 0.91538(16) 0.0437(5) Uani 1 1 d . . . . .
F5 F 0.2836(3) 0.0666(2) 0.7603(2) 0.0694(9) Uani 1 1 d . . . . .
F6 F 0.0686(3) 0.1227(3) 0.8412(3) 0.0695(8) Uani 1 1 d . . . . .
N1 N 0.8217(2) 0.8055(2) 0.87275(16) 0.0236(4) Uani 1 1 d . . . . .
N2 N 0.7606(2) 0.69441(19) 0.64784(16) 0.0208(4) Uani 1 1 d . . . . .
N3 N 0.6452(2) 0.48385(18) 0.69709(15) 0.0185(4) Uani 1 1 d . . . . .
N4 N 0.6788(2) 0.54262(19) 0.89606(15) 0.0205(4) Uani 1 1 d . . . . .
O1 O 0.8767(2) 0.90418(19) 0.92238(17) 0.0385(5) Uani 1 1 d . . . . .
O2 O 0.3545(6) 0.0551(4) 0.1641(3) 0.1019(17) Uani 1 1 d . . . . .
O3 O 0.4099(5) -0.0880(4) 0.1865(3) 0.0826(12) Uani 1 1 d . . . . .
P1 P 0.17278(8) 0.09408(7) 0.79781(6) 0.03298(17) Uani 1 1 d . . . . .
Ru1 Ru 0.73856(2) 0.65409(2) 0.79173(2) 0.01886(6) Uani 1 1 d . . . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.343(3) . ?
C1 C2 1.384(4) . ?
C1 H1 0.95 . ?
C2 C3 1.376(4) . ?
C2 H2 0.95 . ?
C3 C4 1.387(4) . ?
C3 H3 0.95 . ?
C4 C5 1.381(3) . ?
C4 H4 0.95 . ?
C5 N2 1.366(3) . ?
C5 C6 1.474(3) . ?
C6 N3 1.348(3) . ?
C6 C7 1.381(3) . ?
C7 C8 1.405(4) . ?
C7 H7 0.95 . ?
C8 C9 1.407(3) . ?
C8 C16 1.465(3) . ?
C9 C10 1.378(3) . ?
C9 H9 0.95 . ?
C10 N3 1.341(3) . ?
C10 C11 1.472(3) . ?
C11 N4 1.365(3) . ?
C11 C12 1.383(3) . ?
C12 C13 1.385(4) . ?
C12 H12 0.95 . ?
C13 C14 1.382(4) . ?
C13 H13 0.95 . ?
C14 C15 1.384(4) . ?
C14 H14 0.95 . ?
C15 N4 1.343(3) . ?
C15 H15 0.95 . ?
C16 C17 1.387(4) . ?
C16 C21 1.389(4) . ?
C17 C18 1.386(4) . ?
C17 H17 0.95 . ?
C18 C19 1.390(5) . ?
C18 N6 1.455(5) . ?
C19 N5' 1.376(6) . ?
C19 N5 1.388(13) . ?
C19 C20 1.403(5) . ?
C22 N5 1.463(16) . ?
C22 C23 1.535(15) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
N5 C24 1.500(15) . ?
C24 C25 1.524(15) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C22' N5' 1.455(9) . ?
C22' C23' 1.519(8) . ?
C22' H22C 0.99 . ?
C22' H22D 0.99 . ?
C23' H23D 0.98 . ?
C23' H23E 0.98 . ?
C23' H23F 0.98 . ?
N5' C24' 1.469(8) . ?
C24' C25' 1.496(10) . ?
C24' H24C 0.99 . ?
C24' H24D 0.99 . ?
C25' H25D 0.98 . ?
C25' H25E 0.98 . ?
C25' H25F 0.98 . ?
C20 C21 1.378(4) . ?
C20 H20 0.95 . ?
C21 H21 0.95 . ?
N6 O3 1.241(5) . ?
N6 O2 1.247(5) . ?
Cl1 Ru1 2.3424(10) . ?
Cl2 Ru1 2.3653(11) . ?
F1 P1 1.608(2) . ?
F2 P1 1.585(2) . ?
F3 P1 1.594(2) . ?
F4 P1 1.592(2) . ?
F5 P1 1.612(3) . ?
F6 P1 1.583(3) . ?
N1 O1 1.133(3) . ?
N1 Ru1 1.763(2) . ?
N2 Ru1 2.077(2) . ?
N3 Ru1 2.000(2) . ?
N4 Ru1 2.077(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
N2 C1 C2 121.7(2) . . ?
N2 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 119.5(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 119.2(2) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N2 C5 C4 121.0(2) . . ?
N2 C5 C6 115.1(2) . . ?
C4 C5 C6 123.9(2) . . ?
N3 C6 C7 120.2(2) . . ?
N3 C6 C5 113.1(2) . . ?
C7 C6 C5 126.7(2) . . ?
C6 C7 C8 120.0(2) . . ?
C6 C7 H7 120 . . ?
C8 C7 H7 120 . . ?
C7 C8 C9 117.5(2) . . ?
C7 C8 C16 121.3(2) . . ?
C9 C8 C16 121.1(2) . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9 120 . . ?
C8 C9 H9 120 . . ?
N3 C10 C9 120.4(2) . . ?
N3 C10 C11 112.9(2) . . ?
C9 C10 C11 126.8(2) . . ?
N4 C11 C12 121.0(2) . . ?
N4 C11 C10 115.1(2) . . ?
C12 C11 C10 123.9(2) . . ?
C11 C12 C13 119.5(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 119.1(2) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 119.4(2) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
N4 C15 C14 121.6(2) . . ?
N4 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C17 C16 C21 116.5(3) . . ?
C17 C16 C8 121.6(3) . . ?
C21 C16 C8 121.8(3) . . ?
C18 C17 C16 121.0(3) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 123.2(3) . . ?
C17 C18 N6 113.5(3) . . ?
C19 C18 N6 122.9(3) . . ?
N5' C19 C18 121.8(4) . . ?
N5 C19 C18 127.5(7) . . ?
N5' C19 C20 123.2(4) . . ?
N5 C19 C20 117.3(7) . . ?
C18 C19 C20 114.8(3) . . ?
N5 C22 C23 112.6(15) . . ?
N5 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
N5 C22 H22B 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 N5 C22 115.7(12) . . ?
C19 N5 C24 114.2(13) . . ?
C22 N5 C24 114.4(15) . . ?
N5 C24 C25 111.9(16) . . ?
N5 C24 H24A 109.2 . . ?
C25 C24 H24A 109.2 . . ?
N5 C24 H24B 109.2 . . ?
C25 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5' C22' C23' 112.5(5) . . ?
N5' C22' H22C 109.1 . . ?
C23' C22' H22C 109.1 . . ?
N5' C22' H22D 109.1 . . ?
C23' C22' H22D 109.1 . . ?
H22C C22' H22D 107.8 . . ?
C22' C23' H23D 109.5 . . ?
C22' C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C22' C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C19 N5' C22' 122.9(6) . . ?
C19 N5' C24' 119.8(5) . . ?
C22' N5' C24' 108.9(5) . . ?
N5' C24' C25' 108.0(8) . . ?
N5' C24' H24C 110.1 . . ?
C25' C24' H24C 110.1 . . ?
N5' C24' H24D 110.1 . . ?
C25' C24' H24D 110.1 . . ?
H24C C24' H24D 108.4 . . ?
C24' C25' H25D 109.5 . . ?
C24' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C24' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C21 C20 C19 122.0(3) . . ?
C21 C20 H20 119 . . ?
C19 C20 H20 119 . . ?
C20 C21 C16 122.2(3) . . ?
C20 C21 H21 118.9 . . ?
C16 C21 H21 118.9 . . ?
O3 N6 O2 121.9(5) . . ?
O3 N6 C18 117.8(4) . . ?
O2 N6 C18 120.1(4) . . ?
O1 N1 Ru1 177.9(2) . . ?
C1 N2 C5 119.4(2) . . ?
C1 N2 Ru1 126.27(17) . . ?
C5 N2 Ru1 114.35(16) . . ?
C10 N3 C6 121.8(2) . . ?
C10 N3 Ru1 119.32(16) . . ?
C6 N3 Ru1 118.90(16) . . ?
C15 N4 C11 119.3(2) . . ?
C15 N4 Ru1 126.27(17) . . ?
C11 N4 Ru1 114.41(15) . . ?
F6 P1 F2 91.8(2) . . ?
F6 P1 F4 88.99(15) . . ?
F2 P1 F4 178.30(14) . . ?
F6 P1 F3 89.87(14) . . ?
F2 P1 F3 90.62(12) . . ?
F4 P1 F3 90.91(12) . . ?
F6 P1 F1 90.06(14) . . ?
F2 P1 F1 89.54(12) . . ?
F4 P1 F1 88.93(11) . . ?
F3 P1 F1 179.83(12) . . ?
F6 P1 F5 176.84(18) . . ?
F2 P1 F5 91.4(2) . . ?
F4 P1 F5 87.85(16) . . ?
F3 P1 F5 90.00(13) . . ?
F1 P1 F5 90.06(13) . . ?
N1 Ru1 N3 178.73(9) . . ?
N1 Ru1 N4 103.05(9) . . ?
N3 Ru1 N4 78.22(8) . . ?
N1 Ru1 N2 100.19(9) . . ?
N3 Ru1 N2 78.54(8) . . ?
N4 Ru1 N2 156.75(8) . . ?
N1 Ru1 Cl1 93.09(8) . . ?
N3 Ru1 Cl1 86.88(7) . . ?
N4 Ru1 Cl1 89.25(7) . . ?
N2 Ru1 Cl1 89.11(7) . . ?
N1 Ru1 Cl2 93.99(8) . . ?
N3 Ru1 Cl2 86.06(7) . . ?
N4 Ru1 Cl2 88.61(6) . . ?
N2 Ru1 Cl2 90.19(6) . . ?
Cl1 Ru1 Cl2 172.90(2) . . ?



# END of CIF
