# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_ic19244
_database_code_depnum_ccdc_archive 'CCDC 1873225'
_audit_update_record             
;
2018-10-15 deposited with the CCDC.
2019-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H8 F5 N3 O2'
_chemical_formula_weight         321.21

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 0.0000 0.0000 '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 0.0060 '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'

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

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

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

_cell_length_a                   6.7135(2)
_cell_length_b                   7.3510(2)
_cell_length_c                   13.5057(4)
_cell_angle_alpha                76.5719(11)
_cell_angle_beta                 79.4401(11)
_cell_angle_gamma                77.8505(11)
_cell_volume                     627.42(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6686
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      27.41

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_F_000             324
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.106
_exptl_absorpt_coefficient_mu    0.167
_shelx_estimated_absorpt_T_min   0.943
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6934
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5704
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.894
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2871
_reflns_number_gt                2511
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0366P)²+0.2603P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2871
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0921
_refine_ls_wR_factor_gt          0.0866
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.25106(16) 0.68946(17) 0.58924(9) 0.0264(3) Uani 1 1 d . . . . .
N2 N 0.40834(16) 0.61559(16) 0.64068(9) 0.0244(2) Uani 1 1 d . . . . .
N3 N 0.57848(15) 0.66158(15) 0.57897(8) 0.0198(2) Uani 1 1 d . . . . .
O1 O 0.87031(14) 0.78389(15) 0.39957(8) 0.0306(2) Uani 1 1 d . . . . .
O2 O 0.59494(14) 0.95027(14) 0.32507(7) 0.0267(2) Uani 1 1 d . . . . .
C1 C 0.32207(19) 0.78194(19) 0.49502(10) 0.0242(3) Uani 1 1 d . . . . .
H1 H 0.2402 0.8480 0.4430 0.029 Uiso 1 1 calc R U . . .
C2 C 0.53207(19) 0.76513(17) 0.48656(9) 0.0202(2) Uani 1 1 d . . . . .
C3 C 0.68691(19) 0.83178(18) 0.40044(10) 0.0220(3) Uani 1 1 d . . . . .
C4 C 0.7308(2) 1.0134(2) 0.23113(10) 0.0299(3) Uani 1 1 d . . . . .
H4A H 0.8654 1.0207 0.2487 0.036 Uiso 1 1 calc R U . . .
H4B H 0.6696 1.1417 0.1965 0.036 Uiso 1 1 calc R U . . .
C5 C 0.7616(3) 0.8773(3) 0.16007(12) 0.0387(4) Uani 1 1 d . . . . .
H5A H 0.8142 0.7489 0.1960 0.058 Uiso 1 1 calc R U . . .
H5B H 0.8608 0.9155 0.0997 0.058 Uiso 1 1 calc R U . . .
H5C H 0.6300 0.8786 0.1381 0.058 Uiso 1 1 calc R U . . .
C6 C 0.78136(19) 0.5940(2) 0.61380(10) 0.0249(3) Uani 1 1 d . . . . .
H6A H 0.8735 0.6858 0.5791 0.030 Uiso 1 1 calc R U . . .
H6B H 0.8424 0.4705 0.5940 0.030 Uiso 1 1 calc R U . . .
C7 C 0.76683(18) 0.57103(19) 0.72819(10) 0.0226(3) Uani 1 1 d . . . . .
C8 C 0.7280(2) 0.40479(19) 0.79488(11) 0.0264(3) Uani 1 1 d . . . . .
C9 C 0.7226(2) 0.3808(2) 0.89978(11) 0.0310(3) Uani 1 1 d . . . . .
C10 C 0.7608(2) 0.5241(2) 0.93950(10) 0.0317(3) Uani 1 1 d . . . . .
C11 C 0.8005(2) 0.6914(2) 0.87528(11) 0.0302(3) Uani 1 1 d . . . . .
C12 C 0.80188(19) 0.71345(19) 0.77085(10) 0.0245(3) Uani 1 1 d . . . . .
F1 F 0.69563(14) 0.26160(12) 0.75775(7) 0.0379(2) Uani 1 1 d . . . . .
F2 F 0.68191(16) 0.21869(14) 0.96275(7) 0.0469(3) Uani 1 1 d . . . . .
F3 F 0.75959(15) 0.50038(16) 1.04125(7) 0.0464(3) Uani 1 1 d . . . . .
F4 F 0.83824(16) 0.83038(15) 0.91402(8) 0.0463(3) Uani 1 1 d . . . . .
F5 F 0.83825(13) 0.87810(11) 0.71056(7) 0.0331(2) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 N2 1.3209(16) . ?
N1 C1 1.3494(18) . ?
N2 N3 1.3403(14) . ?
N3 C2 1.3549(16) . ?
N3 C6 1.4713(15) . ?
O1 C3 1.2059(16) . ?
O2 C3 1.3297(16) . ?
O2 C4 1.4621(16) . ?
C1 C2 1.3748(17) . ?
C2 C3 1.4766(17) . ?
C4 C5 1.500(2) . ?
C6 C7 1.5017(18) . ?
C7 C8 1.3818(19) . ?
C7 C12 1.3846(18) . ?
C8 F1 1.3372(16) . ?
C8 C9 1.381(2) . ?
C9 F2 1.3411(17) . ?
C9 C10 1.375(2) . ?
C10 F3 1.3432(16) . ?
C10 C11 1.376(2) . ?
C11 F4 1.3371(16) . ?
C11 C12 1.380(2) . ?
C12 F5 1.3347(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 N1 C1 108.61(10) . . ?
N1 N2 N3 107.48(10) . . ?
N2 N3 C2 110.75(10) . . ?
N2 N3 C6 120.37(10) . . ?
C2 N3 C6 128.83(10) . . ?
C3 O2 C4 115.80(10) . . ?
N1 C1 C2 108.95(12) . . ?
N3 C2 C1 104.21(11) . . ?
N3 C2 C3 123.92(11) . . ?
C1 C2 C3 131.85(12) . . ?
O1 C3 O2 125.49(12) . . ?
O1 C3 C2 124.17(12) . . ?
O2 C3 C2 110.34(11) . . ?
O2 C4 C5 110.08(12) . . ?
N3 C6 C7 111.79(10) . . ?
C8 C7 C12 117.15(12) . . ?
C8 C7 C6 121.83(12) . . ?
C12 C7 C6 120.96(12) . . ?
F1 C8 C9 118.43(13) . . ?
F1 C8 C7 119.69(12) . . ?
C9 C8 C7 121.88(13) . . ?
F2 C9 C10 119.97(13) . . ?
F2 C9 C8 120.54(14) . . ?
C10 C9 C8 119.49(13) . . ?
F3 C10 C9 119.83(14) . . ?
F3 C10 C11 120.00(14) . . ?
C9 C10 C11 120.17(13) . . ?
F4 C11 C10 120.08(13) . . ?
F4 C11 C12 120.57(14) . . ?
C10 C11 C12 119.35(13) . . ?
F5 C12 C11 118.05(12) . . ?
F5 C12 C7 119.99(12) . . ?
C11 C12 C7 121.96(13) . . ?

_refine_diff_density_max         0.281
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.039

####################################################################### 
# 
# 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_ic19245
_database_code_depnum_ccdc_archive 'CCDC 1873227'
_audit_update_record             
;
2018-10-15 deposited with the CCDC.
2019-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H38 Cl2 F3 N3 O4 P2 Ru'
_chemical_formula_weight         903.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   13.4954(9)
_cell_length_b                   28.3436(19)
_cell_length_c                   10.7073(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.1859(9)
_cell_angle_gamma                90
_cell_volume                     4003.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9922
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.137
_exptl_absorpt_coefficient_mu    0.663
_shelx_estimated_absorpt_T_min   0.880
_shelx_estimated_absorpt_T_max   0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6668
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33686
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.328
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9167
_reflns_number_gt                8292
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0577P)²+11.2219P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9167
_refine_ls_number_parameters     506
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1321
_refine_ls_wR_factor_gt          0.1279
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.22356(2) 0.06876(2) 0.92950(2) 0.01652(8) Uani 1 1 d . . . . .
P1 P 0.37615(6) 0.10227(3) 1.01951(7) 0.01846(17) Uani 1 1 d . . . . .
P2 P 0.15891(6) 0.13612(3) 0.99837(8) 0.01955(17) Uani 1 1 d . . . . .
N1 N 0.2306(2) 0.07755(10) 0.6455(3) 0.0249(6) Uani 1 1 d . . . . .
H1 H 0.216(5) 0.044(2) 0.639(6) 0.09(2) Uiso 1 1 d . . . . .
N2 N 0.2430(2) 0.10015(9) 0.7590(2) 0.0200(5) Uani 1 1 d . . . . .
N3 N 0.2812(2) 0.14195(9) 0.7474(3) 0.0214(5) Uani 1 1 d . . . . .
O1 O 0.3688(3) 0.22201(10) 0.6443(3) 0.0466(8) Uani 1 1 d . . . . .
O2 O 0.3517(3) 0.18155(10) 0.4611(3) 0.0419(7) Uani 1 1 d D . . . .
C1 C 0.2616(3) 0.10528(12) 0.5611(3) 0.0276(7) Uani 1 1 d . . . . .
H1A H 0.2612 0.0982 0.4743 0.033 Uiso 1 1 calc R U . . .
C2 C 0.2941(3) 0.14619(12) 0.6253(3) 0.0237(7) Uani 1 1 d . . . . .
C3 C 0.3420(3) 0.18765(12) 0.5817(3) 0.0270(7) Uani 1 1 d . . . . .
C4 C 0.3994(6) 0.2188(3) 0.4024(9) 0.0324(15) Uani 0.594(8) 1 d D U P A 1
H4A H 0.4018 0.2486 0.4511 0.039 Uiso 0.594(8) 1 calc R U P A 1
H4B H 0.3634 0.2244 0.3131 0.039 Uiso 0.594(8) 1 calc R U P A 1
C5 C 0.5049(7) 0.1995(4) 0.4081(11) 0.069(3) Uani 0.594(8) 1 d D U P A 1
H5A H 0.5363 0.1914 0.4967 0.103 Uiso 0.594(8) 1 calc R U P A 1
H5B H 0.5461 0.2233 0.3766 0.103 Uiso 0.594(8) 1 calc R U P A 1
H5C H 0.5006 0.1711 0.3549 0.103 Uiso 0.594(8) 1 calc R U P A 1
C4' C 0.4264(8) 0.2131(5) 0.4200(14) 0.0324(15) Uani 0.406(8) 1 d D . P A 2
H4'1 H 0.4150 0.2453 0.4502 0.039 Uiso 0.406(8) 1 calc R U P A 2
H4'2 H 0.4095 0.2141 0.3254 0.039 Uiso 0.406(8) 1 calc R U P A 2
C5' C 0.5376(10) 0.2032(7) 0.4596(17) 0.069(3) Uani 0.406(8) 1 d D . P A 2
H5'1 H 0.5624 0.2136 0.5479 0.103 Uiso 0.406(8) 1 calc R U P A 2
H5'2 H 0.5739 0.2201 0.4032 0.103 Uiso 0.406(8) 1 calc R U P A 2
H5'3 H 0.5494 0.1692 0.4537 0.103 Uiso 0.406(8) 1 calc R U P A 2
C6 C 0.3557(3) 0.16450(11) 1.0577(3) 0.0228(6) Uani 1 1 d . . . . .
H6A H 0.4146 0.1765 1.1212 0.027 Uiso 1 1 calc R U . . .
H6B H 0.3477 0.1841 0.9797 0.027 Uiso 1 1 calc R U . . .
C7 C 0.2600(3) 0.16718(12) 1.1118(3) 0.0247(7) Uani 1 1 d . . . . .
H7A H 0.2408 0.2005 1.1210 0.030 Uiso 1 1 calc R U . . .
H7B H 0.2715 0.1519 1.1968 0.030 Uiso 1 1 calc R U . . .
C8 C 0.4700(3) 0.10478(12) 0.9193(3) 0.0229(6) Uani 1 1 d . . . . .
C9 C 0.4804(3) 0.06586(13) 0.8444(3) 0.0275(7) Uani 1 1 d . . . . .
H9 H 0.4408 0.0384 0.8487 0.033 Uiso 1 1 calc R U . . .
C10 C 0.5482(3) 0.06673(15) 0.7630(4) 0.0362(9) Uani 1 1 d . . . . .
H10 H 0.5547 0.0399 0.7120 0.043 Uiso 1 1 calc R U . . .
C11 C 0.6059(3) 0.10631(17) 0.7561(4) 0.0435(10) Uani 1 1 d . . . . .
H11 H 0.6521 0.1069 0.7002 0.052 Uiso 1 1 calc R U . . .
C12 C 0.5967(4) 0.14515(18) 0.8304(5) 0.0478(11) Uani 1 1 d . . . . .
H12 H 0.6369 0.1724 0.8261 0.057 Uiso 1 1 calc R U . . .
C13 C 0.5286(3) 0.14462(15) 0.9118(4) 0.0354(9) Uani 1 1 d . . . . .
H13 H 0.5222 0.1716 0.9622 0.042 Uiso 1 1 calc R U . . .
C14 C 0.4489(3) 0.08056(12) 1.1723(3) 0.0226(6) Uani 1 1 d . . . . .
C15 C 0.5546(3) 0.08179(14) 1.2011(3) 0.0304(8) Uani 1 1 d . . . . .
H15 H 0.5900 0.0912 1.1374 0.036 Uiso 1 1 calc R U . . .
C16 C 0.6084(3) 0.06939(15) 1.3215(4) 0.0359(9) Uani 1 1 d . . . . .
H16 H 0.6804 0.0703 1.3401 0.043 Uiso 1 1 calc R U . . .
C17 C 0.5572(3) 0.05568(15) 1.4149(3) 0.0343(8) Uani 1 1 d . . . . .
H17 H 0.5941 0.0475 1.4978 0.041 Uiso 1 1 calc R U . . .
C18 C 0.4531(3) 0.05399(14) 1.3877(3) 0.0325(8) Uani 1 1 d . . . . .
H18 H 0.4182 0.0447 1.4520 0.039 Uiso 1 1 calc R U . . .
C19 C 0.3986(3) 0.06586(12) 1.2666(3) 0.0276(7) Uani 1 1 d . . . . .
H19 H 0.3267 0.0639 1.2480 0.033 Uiso 1 1 calc R U . . .
C20 C 0.0580(3) 0.12769(11) 1.0874(3) 0.0261(7) Uani 1 1 d . . . . .
C21 C 0.0823(3) 0.10903(14) 1.2105(4) 0.0352(9) Uani 1 1 d . . . . .
H21 H 0.1510 0.1024 1.2487 0.042 Uiso 1 1 calc R U . . .
C22 C 0.0066(4) 0.09994(15) 1.2778(4) 0.0425(10) Uani 1 1 d . . . . .
H22 H 0.0239 0.0877 1.3622 0.051 Uiso 1 1 calc R U . . .
C23 C -0.0928(4) 0.10872(16) 1.2221(5) 0.0488(12) Uani 1 1 d . . . . .
H23 H -0.1443 0.1027 1.2683 0.059 Uiso 1 1 calc R U . . .
C24 C -0.1183(4) 0.12620(17) 1.0996(5) 0.0491(11) Uani 1 1 d . . . . .
H24 H -0.1875 0.1316 1.0610 0.059 Uiso 1 1 calc R U . . .
C25 C -0.0429(3) 0.13599(14) 1.0318(4) 0.0368(9) Uani 1 1 d . . . . .
H25 H -0.0608 0.1483 0.9475 0.044 Uiso 1 1 calc R U . . .
C26 C 0.1074(3) 0.18017(12) 0.8777(3) 0.0256(7) Uani 1 1 d . . . . .
C27 C 0.0521(3) 0.16412(14) 0.7614(4) 0.0350(8) Uani 1 1 d . . . . .
H27 H 0.0406 0.1312 0.7484 0.042 Uiso 1 1 calc R U . . .
C28 C 0.0131(4) 0.19580(18) 0.6628(4) 0.0499(12) Uani 1 1 d . . . . .
H28 H -0.0249 0.1845 0.5835 0.060 Uiso 1 1 calc R U . . .
C29 C 0.0300(4) 0.24333(17) 0.6816(5) 0.0517(12) Uani 1 1 d . . . . .
H29 H 0.0037 0.2650 0.6151 0.062 Uiso 1 1 calc R U . . .
C30 C 0.0849(4) 0.25964(15) 0.7963(5) 0.0487(11) Uani 1 1 d . . . . .
H30 H 0.0969 0.2925 0.8084 0.058 Uiso 1 1 calc R U . . .
C31 C 0.1230(3) 0.22839(13) 0.8950(4) 0.0350(8) Uani 1 1 d . . . . .
H31 H 0.1599 0.2401 0.9744 0.042 Uiso 1 1 calc R U . . .
C32 C 0.2567(3) -0.00263(12) 1.0089(4) 0.0310(8) Uani 1 1 d . . . . .
H32 H 0.3229 -0.0134 1.0619 0.037 Uiso 1 1 calc R U . . .
C33 C 0.2264(3) -0.00677(11) 0.8747(3) 0.0261(7) Uani 1 1 d . . . . .
H33 H 0.2672 -0.0208 0.8161 0.031 Uiso 1 1 calc R U . . .
C34 C 0.1249(3) 0.01005(11) 0.8390(3) 0.0245(7) Uani 1 1 d . . . . .
H34 H 0.0821 0.0101 0.7505 0.029 Uiso 1 1 calc R U . . .
C35 C 0.0935(3) 0.02426(12) 0.9499(4) 0.0286(7) Uani 1 1 d . . . . .
H35 H 0.0243 0.0359 0.9540 0.034 Uiso 1 1 calc R U . . .
C36 C 0.1749(3) 0.01696(12) 1.0564(3) 0.0318(8) Uani 1 1 d . . . . .
H36 H 0.1728 0.0218 1.1483 0.038 Uiso 1 1 calc R U . . .
O3 O 0.1677(2) -0.00750(9) 0.5691(2) 0.0339(6) Uani 1 1 d . . . . .
O4 O 0.2083(3) 0.01525(11) 0.3861(3) 0.0501(9) Uani 1 1 d . . . . .
C37 C 0.1735(3) -0.01161(12) 0.4548(3) 0.0255(7) Uani 1 1 d . . . . .
C38 C 0.1310(3) -0.05907(13) 0.3960(3) 0.0274(7) Uani 1 1 d . . . . .
F1 F 0.0393(2) -0.06846(10) 0.4186(3) 0.0537(7) Uani 1 1 d . . . . .
F2 F 0.1202(3) -0.06126(10) 0.2704(2) 0.0543(8) Uani 1 1 d . . . . .
F3 F 0.1895(3) -0.09508(9) 0.4454(3) 0.0648(9) Uani 1 1 d . . . . .
C39 C 0.7861(11) 0.2394(5) 1.2375(10) 0.109(4) Uani 0.594(8) 1 d D U P A 1
H39A H 0.7692 0.2675 1.1823 0.130 Uiso 0.594(8) 1 calc R U P A 1
H39B H 0.8486 0.2253 1.2191 0.130 Uiso 0.594(8) 1 calc R U P A 1
Cl1 Cl 0.6884(6) 0.1989(3) 1.1996(8) 0.152(2) Uani 0.594(8) 1 d D U P A 1
C39' C 0.7859(15) 0.2080(5) 1.3011(16) 0.109(4) Uani 0.406(8) 1 d D . P A 2
H39C H 0.7638 0.1811 1.3475 0.130 Uiso 0.406(8) 1 calc R U P A 2
H39D H 0.8472 0.1986 1.2700 0.130 Uiso 0.406(8) 1 calc R U P A 2
Cl1' Cl 0.6878(9) 0.2261(4) 1.1727(12) 0.152(2) Uani 0.406(8) 1 d D . P A 2
Cl2 Cl 0.8095(2) 0.25704(12) 1.3978(3) 0.1477(11) Uani 1 1 d D U . . .


_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
Ru N2 2.097(3) . ?
Ru C36 2.193(3) . ?
Ru C32 2.204(3) . ?
Ru C35 2.209(3) . ?
Ru C34 2.222(3) . ?
Ru C33 2.222(3) . ?
Ru P2 2.2851(8) . ?
Ru P1 2.2878(9) . ?
P1 C8 1.826(3) . ?
P1 C14 1.828(3) . ?
P1 C6 1.845(3) . ?
P2 C26 1.825(3) . ?
P2 C20 1.835(3) . ?
P2 C7 1.847(3) . ?
N1 C1 1.330(4) . ?
N1 N2 1.352(4) . ?
N2 N3 1.309(4) . ?
N3 C2 1.360(4) . ?
O1 C3 1.194(4) . ?
O2 C3 1.337(4) . ?
O2 C4 1.448(7) . ?
O2 C4' 1.483(8) . ?
C1 C2 1.372(5) . ?
C2 C3 1.464(5) . ?
C4 C5 1.514(8) . ?
C4' C5' 1.498(9) . ?
C6 C7 1.524(5) . ?
C8 C9 1.388(5) . ?
C8 C13 1.391(5) . ?
C9 C10 1.391(5) . ?
C10 C11 1.377(6) . ?
C11 C12 1.379(7) . ?
C12 C13 1.393(6) . ?
C14 C19 1.394(5) . ?
C14 C15 1.394(5) . ?
C15 C16 1.386(5) . ?
C16 C17 1.386(6) . ?
C17 C18 1.375(6) . ?
C18 C19 1.390(5) . ?
C20 C25 1.387(6) . ?
C20 C21 1.393(5) . ?
C21 C22 1.393(5) . ?
C22 C23 1.372(7) . ?
C23 C24 1.376(8) . ?
C24 C25 1.397(6) . ?
C26 C27 1.386(5) . ?
C26 C31 1.389(5) . ?
C27 C28 1.401(5) . ?
C28 C29 1.374(7) . ?
C29 C30 1.373(8) . ?
C30 C31 1.391(6) . ?
C32 C33 1.414(5) . ?
C32 C36 1.422(6) . ?
C33 C34 1.425(5) . ?
C34 C35 1.401(5) . ?
C35 C36 1.422(6) . ?
O3 C37 1.248(4) . ?
O4 C37 1.219(4) . ?
C37 C38 1.544(5) . ?
C38 F2 1.323(4) . ?
C38 F3 1.330(5) . ?
C38 F1 1.336(5) . ?
C39 Cl1 1.729(9) . ?
C39 Cl2 1.752(9) . ?
C39' Cl2 1.722(9) . ?
C39' Cl1' 1.773(10) . ?

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 Ru C36 158.81(12) . . ?
N2 Ru C32 132.29(13) . . ?
C36 Ru C32 37.74(15) . . ?
N2 Ru C35 125.19(12) . . ?
C36 Ru C35 37.68(15) . . ?
C32 Ru C35 62.52(15) . . ?
N2 Ru C34 96.40(11) . . ?
C36 Ru C34 62.52(13) . . ?
C32 Ru C34 62.29(13) . . ?
C35 Ru C34 36.87(13) . . ?
N2 Ru C33 99.57(12) . . ?
C36 Ru C33 62.79(13) . . ?
C32 Ru C33 37.25(13) . . ?
C35 Ru C33 62.26(13) . . ?
C34 Ru C33 37.40(13) . . ?
N2 Ru P2 93.05(8) . . ?
C36 Ru P2 100.07(11) . . ?
C32 Ru P2 134.66(11) . . ?
C35 Ru P2 94.57(10) . . ?
C34 Ru P2 122.13(10) . . ?
C33 Ru P2 156.80(10) . . ?
N2 Ru P1 85.62(8) . . ?
C36 Ru P1 112.18(11) . . ?
C32 Ru P1 97.31(10) . . ?
C35 Ru P1 149.17(10) . . ?
C34 Ru P1 153.91(10) . . ?
C33 Ru P1 116.56(10) . . ?
P2 Ru P1 83.58(3) . . ?
C8 P1 C14 103.33(16) . . ?
C8 P1 C6 104.36(15) . . ?
C14 P1 C6 101.58(15) . . ?
C8 P1 Ru 116.31(11) . . ?
C14 P1 Ru 120.20(12) . . ?
C6 P1 Ru 109.08(11) . . ?
C26 P2 C20 104.05(16) . . ?
C26 P2 C7 104.92(16) . . ?
C20 P2 C7 104.28(16) . . ?
C26 P2 Ru 117.23(12) . . ?
C20 P2 Ru 115.76(11) . . ?
C7 P2 Ru 109.32(12) . . ?
C1 N1 N2 109.5(3) . . ?
N3 N2 N1 108.7(3) . . ?
N3 N2 Ru 126.2(2) . . ?
N1 N2 Ru 124.5(2) . . ?
N2 N3 C2 107.7(3) . . ?
C3 O2 C4 117.9(5) . . ?
C3 O2 C4' 114.9(7) . . ?
N1 C1 C2 105.8(3) . . ?
N3 C2 C1 108.3(3) . . ?
N3 C2 C3 122.1(3) . . ?
C1 C2 C3 129.4(3) . . ?
O1 C3 O2 124.6(3) . . ?
O1 C3 C2 125.3(3) . . ?
O2 C3 C2 110.1(3) . . ?
O2 C4 C5 102.6(7) . . ?
O2 C4' C5' 120.4(11) . . ?
C7 C6 P1 108.1(2) . . ?
C6 C7 P2 107.1(2) . . ?
C9 C8 C13 118.9(3) . . ?
C9 C8 P1 118.4(3) . . ?
C13 C8 P1 122.6(3) . . ?
C8 C9 C10 120.5(4) . . ?
C11 C10 C9 120.2(4) . . ?
C10 C11 C12 119.9(4) . . ?
C11 C12 C13 120.3(4) . . ?
C8 C13 C12 120.2(4) . . ?
C19 C14 C15 118.6(3) . . ?
C19 C14 P1 119.8(3) . . ?
C15 C14 P1 121.4(3) . . ?
C16 C15 C14 120.7(3) . . ?
C15 C16 C17 120.0(4) . . ?
C18 C17 C16 120.0(3) . . ?
C17 C18 C19 120.4(4) . . ?
C18 C19 C14 120.3(4) . . ?
C25 C20 C21 118.9(3) . . ?
C25 C20 P2 121.6(3) . . ?
C21 C20 P2 119.3(3) . . ?
C22 C21 C20 120.6(4) . . ?
C23 C22 C21 119.8(4) . . ?
C22 C23 C24 120.3(4) . . ?
C23 C24 C25 120.2(5) . . ?
C20 C25 C24 120.0(4) . . ?
C27 C26 C31 118.7(3) . . ?
C27 C26 P2 117.6(3) . . ?
C31 C26 P2 123.7(3) . . ?
C26 C27 C28 120.8(4) . . ?
C29 C28 C27 119.6(5) . . ?
C30 C29 C28 120.2(4) . . ?
C29 C30 C31 120.5(4) . . ?
C26 C31 C30 120.3(4) . . ?
C33 C32 C36 108.4(3) . . ?
C33 C32 Ru 72.09(19) . . ?
C36 C32 Ru 70.7(2) . . ?
C32 C33 C34 107.5(3) . . ?
C32 C33 Ru 70.66(19) . . ?
C34 C33 Ru 71.29(18) . . ?
C35 C34 C33 108.3(3) . . ?
C35 C34 Ru 71.07(19) . . ?
C33 C34 Ru 71.31(18) . . ?
C34 C35 C36 108.5(3) . . ?
C34 C35 Ru 72.06(19) . . ?
C36 C35 Ru 70.5(2) . . ?
C35 C36 C32 107.3(3) . . ?
C35 C36 Ru 71.79(19) . . ?
C32 C36 Ru 71.5(2) . . ?
O4 C37 O3 130.1(3) . . ?
O4 C37 C38 117.1(3) . . ?
O3 C37 C38 112.7(3) . . ?
F2 C38 F3 107.3(3) . . ?
F2 C38 F1 105.6(3) . . ?
F3 C38 F1 105.6(3) . . ?
F2 C38 C37 114.0(3) . . ?
F3 C38 C37 111.6(3) . . ?
F1 C38 C37 112.2(3) . . ?
Cl1 C39 Cl2 112.9(7) . . ?
Cl2 C39' Cl1' 104.2(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
N1 H1 O3 0.96(7) 1.71(7) 2.628(4) 157(6) .

_refine_diff_density_max         0.847
_refine_diff_density_min         -1.516
_refine_diff_density_rms         0.104

####################################################################### 
# 
# 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_ic19246_sq
_database_code_depnum_ccdc_archive 'CCDC 1873226'
_audit_update_record             
;
2018-10-15 deposited with the CCDC.
2019-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H78 F12 N6 O4 P6 Ru2'
_chemical_formula_weight         1803.44

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 0.0000 0.0000 '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 0.0060 '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'

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

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

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

_cell_length_a                   12.1244(4)
_cell_length_b                   12.4294(5)
_cell_length_c                   15.4419(6)
_cell_angle_alpha                86.9979(11)
_cell_angle_beta                 77.3854(12)
_cell_angle_gamma                86.1615(12)
_cell_volume                     2264.11(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9771
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.48

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_F_000             918
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    0.511
_shelx_estimated_absorpt_T_min   0.816
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6930
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20304
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.313
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10356
_reflns_number_gt                8208
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0709P)²+5.3246P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10356
_refine_ls_number_parameters     549
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.1757
_refine_ls_wR_factor_gt          0.1634
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.33635(4) -0.19847(3) 0.65962(2) 0.04416(13) Uani 1 1 d . . . . .
P1 P 0.49186(9) -0.31563(8) 0.64967(6) 0.0329(2) Uani 1 1 d . . . . .
P2 P 0.25274(10) -0.34649(11) 0.62728(7) 0.0437(3) Uani 1 1 d . . . . .
N1 N 0.2908(3) -0.2423(3) 0.7957(2) 0.0446(9) Uani 1 1 d . . . . .
N2 N 0.2710(3) -0.3431(3) 0.8228(2) 0.0398(8) Uani 1 1 d . . . . .
N3 N 0.2587(3) -0.3475(3) 0.9106(2) 0.0393(8) Uani 1 1 d . . . . .
O1 O 0.2412(3) -0.2927(3) 1.0956(2) 0.0604(9) Uani 1 1 d . . . . .
O2 O 0.2962(4) -0.1297(3) 1.0398(2) 0.0644(10) Uani 1 1 d . . . . .
C1 C 0.2913(4) -0.1828(4) 0.8659(3) 0.0494(11) Uani 1 1 d . . . . .
H1 H 0.3034 -0.1080 0.8643 0.059 Uiso 1 1 calc R U . . .
C2 C 0.2710(4) -0.2504(4) 0.9404(3) 0.0444(10) Uani 1 1 d . . . . .
C3 C 0.2670(4) -0.2289(4) 1.0352(3) 0.0494(11) Uani 1 1 d . . . . .
C4 C 0.2938(7) -0.0938(5) 1.1300(4) 0.0806(19) Uani 1 1 d . . . . .
H4A H 0.2153 -0.0910 1.1658 0.097 Uiso 1 1 calc R U . . .
H4B H 0.3410 -0.1446 1.1602 0.097 Uiso 1 1 calc R U . . .
C5 C 0.3382(8) 0.0128(7) 1.1201(6) 0.108(3) Uani 1 1 d . U . . .
H5A H 0.3432 0.0370 1.1784 0.161 Uiso 1 1 calc R U . . .
H5B H 0.2877 0.0634 1.0941 0.161 Uiso 1 1 calc R U . . .
H5C H 0.4137 0.0099 1.0810 0.161 Uiso 1 1 calc R U . . .
C6 C 0.2364(4) -0.4521(4) 0.9574(3) 0.0408(9) Uani 1 1 d . . . . .
H6A H 0.2632 -0.4533 1.0136 0.049 Uiso 1 1 calc R U . . .
H6B H 0.2800 -0.5098 0.9205 0.049 Uiso 1 1 calc R U . . .
C7 C 0.1131(4) -0.4753(4) 0.9780(3) 0.0411(10) Uani 1 1 d . . . . .
C8 C 0.0843(4) -0.5806(4) 0.9783(3) 0.0484(11) Uani 1 1 d . . . . .
H8 H 0.1419 -0.6363 0.9630 0.058 Uiso 1 1 calc R U . . .
C9 C -0.0287(4) -0.6057(4) 1.0009(3) 0.0504(11) Uani 1 1 d . . . . .
H9 H -0.0481 -0.6786 1.0019 0.061 Uiso 1 1 calc R U . . .
C10 C 0.4632(4) -0.4434(3) 0.6083(3) 0.0406(9) Uani 1 1 d . . . . .
H10A H 0.4815 -0.4393 0.5426 0.049 Uiso 1 1 calc DR U . . .
H10B H 0.5127 -0.5018 0.6282 0.049 Uiso 1 1 calc R U . . .
C11 C 0.3417(4) -0.4700(3) 0.6407(3) 0.0457(11) Uani 1 1 d . . . . .
H11A H 0.3278 -0.4948 0.7039 0.055 Uiso 1 1 calc R U . . .
H11B H 0.3234 -0.5282 0.6057 0.055 Uiso 1 1 calc R U . . .
C12 C 0.6273(4) -0.2872(6) 0.5740(3) 0.0670(17) Uani 1 1 d . . . . .
C13 C 0.6304(4) -0.2539(4) 0.4868(3) 0.0453(10) Uani 1 1 d . . . . .
H13 H 0.5610 -0.2385 0.4684 0.054 Uiso 1 1 calc R U . . .
C14 C 0.7300(5) -0.2423(5) 0.4259(3) 0.0667(16) Uani 1 1 d . . . . .
H14 H 0.7318 -0.1990 0.3731 0.080 Uiso 0.551(3) 1 calc R U P A 1
H14' H 0.7356 -0.2491 0.3640 0.080 Uiso 0.449(3) 1 calc R U P A 2
C15 C 0.8318(9) -0.2968(10) 0.4433(7) 0.067(2) Uani 0.551(3) 1 d . . P A 1
H15 H 0.8990 -0.2997 0.3981 0.080 Uiso 0.551(3) 1 calc R U P A 1
C16 C 0.8314(9) -0.3461(12) 0.5279(7) 0.079(3) Uani 0.551(3) 1 d . . P A 1
H16 H 0.8996 -0.3761 0.5424 0.095 Uiso 0.551(3) 1 calc R U P A 1
C17 C 0.7310(8) -0.3496(10) 0.5885(6) 0.063(2) Uani 0.551(3) 1 d . . P A 1
H17 H 0.7274 -0.3933 0.6413 0.076 Uiso 0.551(3) 1 calc R U P A 1
C15' C 0.8231(12) -0.2197(13) 0.4607(9) 0.067(2) Uani 0.449(3) 1 d . . P A 2
H15' H 0.8893 -0.1950 0.4217 0.080 Uiso 0.449(3) 1 calc R U P A 2
C16' C 0.8210(10) -0.2323(15) 0.5496(9) 0.079(3) Uani 0.449(3) 1 d . . P A 2
H16' H 0.8864 -0.2206 0.5715 0.095 Uiso 0.449(3) 1 calc R U P A 2
C17' C 0.7213(10) -0.2629(12) 0.6081(8) 0.063(2) Uani 0.449(3) 1 d . . P A 2
H17' H 0.7171 -0.2672 0.6704 0.076 Uiso 0.449(3) 1 calc R U P A 2
C18 C 0.5328(3) -0.3482(4) 0.7555(2) 0.0371(9) Uani 1 1 d . . . . .
C19 C 0.5531(5) -0.2625(4) 0.8032(3) 0.0587(14) Uani 1 1 d . . . . .
H19 H 0.5500 -0.1910 0.7786 0.070 Uiso 1 1 calc R U . . .
C20 C 0.5778(5) -0.2812(5) 0.8868(4) 0.0660(16) Uani 1 1 d . . . . .
H20 H 0.5913 -0.2223 0.9191 0.079 Uiso 1 1 calc R U . . .
C21 C 0.5828(4) -0.3840(4) 0.9224(3) 0.0531(12) Uani 1 1 d . . . . .
H21 H 0.5999 -0.3963 0.9794 0.064 Uiso 1 1 calc R U . . .
C22 C 0.5631(4) -0.4697(4) 0.8758(3) 0.0450(10) Uani 1 1 d . . . . .
H22 H 0.5670 -0.5410 0.9007 0.054 Uiso 1 1 calc R U . . .
C23 C 0.5375(3) -0.4519(3) 0.7927(3) 0.0378(9) Uani 1 1 d . . . . .
H23 H 0.5231 -0.5112 0.7612 0.045 Uiso 1 1 calc R U . . .
C24 C 0.1058(13) -0.3553(11) 0.6963(10) 0.047(3) Uani 0.551(3) 1 d . . P A 1
C25 C 0.0712(13) -0.4564(11) 0.7275(11) 0.055(3) Uani 0.551(3) 1 d . . P A 1
H25 H 0.1236 -0.5168 0.7148 0.066 Uiso 0.551(3) 1 calc R U P A 1
C26 C -0.0410(11) -0.4740(15) 0.7786(8) 0.069(4) Uani 0.551(3) 1 d . . P A 1
H26 H -0.0666 -0.5434 0.7986 0.082 Uiso 0.551(3) 1 calc R U P A 1
C27 C -0.1067(11) -0.3810(12) 0.7952(9) 0.070(3) Uani 0.551(3) 1 d . U P A 1
H27 H -0.1822 -0.3878 0.8277 0.083 Uiso 0.551(3) 1 calc R U P A 1
C28 C -0.0736(11) -0.2761(12) 0.7689(9) 0.082(3) Uani 0.551(3) 1 d . U P A 1
H28 H -0.1243 -0.2152 0.7848 0.099 Uiso 0.551(3) 1 calc R U P A 1
C29 C 0.0355(12) -0.2636(13) 0.7189(8) 0.073(4) Uani 0.551(3) 1 d . . P A 1
H29 H 0.0614 -0.1938 0.7006 0.088 Uiso 0.551(3) 1 calc R U P A 1
C24' C 0.1207(18) -0.4038(14) 0.6898(13) 0.047(3) Uani 0.449(3) 1 d . . P A 2
C25' C 0.1010(18) -0.5053(15) 0.7278(14) 0.055(3) Uani 0.449(3) 1 d . . P A 2
H25' H 0.1618 -0.5587 0.7207 0.066 Uiso 0.449(3) 1 calc R U P A 2
C26' C -0.0023(13) -0.5315(18) 0.7752(11) 0.069(4) Uani 0.449(3) 1 d . . P A 2
H26' H -0.0150 -0.6015 0.8018 0.082 Uiso 0.449(3) 1 calc R U P A 2
C27' C -0.0917(16) -0.4483(16) 0.7832(12) 0.070(3) Uani 0.449(3) 1 d . . P A 2
H27' H -0.1643 -0.4664 0.8161 0.083 Uiso 0.449(3) 1 calc R U P A 2
C28' C -0.0822(15) -0.3498(15) 0.7492(12) 0.082(3) Uani 0.449(3) 1 d . . P A 2
H28' H -0.1441 -0.2977 0.7561 0.099 Uiso 0.449(3) 1 calc R U P A 2
C29' C 0.0322(17) -0.3264(16) 0.6993(11) 0.073(4) Uani 0.449(3) 1 d . . P A 2
H29' H 0.0455 -0.2563 0.6731 0.088 Uiso 0.449(3) 1 calc R U P A 2
C30 C 0.2334(4) -0.3537(5) 0.5125(3) 0.0575(14) Uani 1 1 d . . . . .
C31 C 0.3151(4) -0.3175(4) 0.4417(3) 0.0386(9) Uani 1 1 d . . . . .
H31 H 0.3800 -0.2869 0.4532 0.046 Uiso 1 1 calc R U . . .
C32 C 0.3047(4) -0.3246(4) 0.3545(3) 0.0469(11) Uani 1 1 d . . . . .
H32 H 0.3681 -0.3154 0.3068 0.056 Uiso 0.551(3) 1 calc R U P A 1
H32' H 0.3505 -0.2837 0.3082 0.056 Uiso 0.449(3) 1 calc R U P A 2
C33 C 0.2047(13) -0.3444(10) 0.3389(9) 0.051(3) Uani 0.551(3) 1 d . . P A 1
H33 H 0.1952 -0.3440 0.2794 0.061 Uiso 0.551(3) 1 calc R U P A 1
C34 C 0.1143(10) -0.3656(11) 0.4077(7) 0.072(3) Uani 0.551(3) 1 d . . P A 1
H34 H 0.0434 -0.3806 0.3959 0.086 Uiso 0.551(3) 1 calc R U P A 1
C35 C 0.1282(9) -0.3649(10) 0.4950(6) 0.060(3) Uani 0.551(3) 1 d . . P A 1
H35 H 0.0645 -0.3721 0.5428 0.073 Uiso 0.551(3) 1 calc R U P A 1
C33' C 0.2239(17) -0.3945(12) 0.3346(12) 0.051(3) Uani 0.449(3) 1 d . . P A 2
H33' H 0.2186 -0.4029 0.2749 0.061 Uiso 0.449(3) 1 calc R U P A 2
C34' C 0.1549(12) -0.4486(14) 0.4028(8) 0.072(3) Uani 0.449(3) 1 d . . P A 2
H34' H 0.1005 -0.4933 0.3897 0.086 Uiso 0.449(3) 1 calc R U P A 2
C35' C 0.1623(11) -0.4400(13) 0.4897(8) 0.060(3) Uani 0.449(3) 1 d . . P A 2
H35' H 0.1236 -0.4873 0.5348 0.073 Uiso 0.449(3) 1 calc R U P A 2
C36 C 0.3876(13) -0.0264(9) 0.6688(9) 0.062(3) Uani 0.551(3) 1 d . . P A 1
H36 H 0.4229 -0.0007 0.7162 0.074 Uiso 0.551(3) 1 calc R U P A 1
C37 C 0.2653(13) -0.0292(9) 0.6738(10) 0.062(3) Uani 0.551(3) 1 d . . P A 1
H37 H 0.2014 0.0002 0.7206 0.074 Uiso 0.551(3) 1 calc R U P A 1
C38 C 0.2612(13) -0.0655(10) 0.5877(9) 0.066(3) Uani 0.551(3) 1 d . U P A 1
H38 H 0.1883 -0.0711 0.5684 0.079 Uiso 0.551(3) 1 calc R U P A 1
C39 C 0.3466(8) -0.0884(10) 0.5435(8) 0.0428(17) Uani 0.551(3) 1 d . U P A 1
H39 H 0.3564 -0.1128 0.4814 0.051 Uiso 0.551(3) 1 calc R U P A 1
C40 C 0.447(2) -0.0631(15) 0.5862(10) 0.072(4) Uani 0.551(3) 1 d . . P A 1
H40 H 0.5300 -0.0654 0.5597 0.087 Uiso 0.551(3) 1 calc R U P A 1
C36' C 0.316(2) -0.0241(13) 0.6817(13) 0.062(3) Uani 0.449(3) 1 d . . P A 2
H36' H 0.3209 0.0104 0.7377 0.074 Uiso 0.449(3) 1 calc R U P A 2
C37' C 0.2072(14) -0.0556(10) 0.6580(11) 0.062(3) Uani 0.449(3) 1 d . . P A 2
H37' H 0.1285 -0.0478 0.6949 0.074 Uiso 0.449(3) 1 calc R U P A 2
C38' C 0.2405(15) -0.0952(13) 0.5733(11) 0.066(3) Uani 0.449(3) 1 d . . P A 2
H38' H 0.1890 -0.1219 0.5376 0.079 Uiso 0.449(3) 1 calc R U P A 2
C39' C 0.3863(11) -0.0910(12) 0.5398(10) 0.0428(17) Uani 0.449(3) 1 d . . P A 2
H39' H 0.4382 -0.1049 0.4811 0.051 Uiso 0.449(3) 1 calc R U P A 2
C40' C 0.405(3) -0.048(2) 0.6137(13) 0.072(4) Uani 0.449(3) 1 d . . P A 2
H40' H 0.4837 -0.0341 0.6183 0.087 Uiso 0.449(3) 1 calc R U P A 2
P3 P 0.37711(14) 0.22153(12) 0.83420(11) 0.0648(4) Uani 1 1 d . . . . .
F1 F 0.3398(6) 0.3432(4) 0.8184(4) 0.1387(19) Uani 1 1 d . U . . .
F2 F 0.4846(5) 0.2645(5) 0.8581(4) 0.153(2) Uani 1 1 d . U . . .
F3 F 0.3061(4) 0.2312(4) 0.9328(3) 0.1006(13) Uani 1 1 d . U . . .
F4 F 0.4052(5) 0.0997(4) 0.8532(4) 0.1397(19) Uani 1 1 d . U . . .
F5 F 0.2713(4) 0.1895(4) 0.8021(3) 0.0990(13) Uani 1 1 d . U . . .
F6 F 0.4438(4) 0.2146(5) 0.7360(4) 0.1315(18) Uani 1 1 d . U . . .


_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
Ru N1 2.104(3) . ?
Ru C40' 2.12(2) . ?
Ru C39 2.185(12) . ?
Ru C36' 2.201(16) . ?
Ru C38 2.202(13) . ?
Ru C39' 2.221(15) . ?
Ru C37 2.222(11) . ?
Ru C38' 2.252(16) . ?
Ru P1 2.2866(12) . ?
Ru P2 2.2867(13) . ?
Ru C36 2.287(12) . ?
Ru C37' 2.290(14) . ?
P1 C18 1.827(4) . ?
P1 C10 1.824(4) . ?
P1 C12 1.839(5) . ?
P2 C11 1.845(5) . ?
P2 C24' 1.85(2) . ?
P2 C30 1.846(4) . ?
P2 C24 1.873(16) . ?
N1 N2 1.321(5) . ?
N1 C1 1.345(5) . ?
N2 N3 1.330(4) . ?
N3 C2 1.343(6) . ?
N3 C6 1.465(6) . ?
O1 C3 1.194(6) . ?
O2 C3 1.315(6) . ?
O2 C4 1.478(6) . ?
C1 C2 1.376(6) . ?
C2 C3 1.492(6) . ?
C4 C5 1.452(10) . ?
C6 C7 1.503(6) . ?
C7 C8 1.377(7) . ?
C7 C9 1.384(7) 2_547 ?
C8 C9 1.391(7) . ?
C9 C7 1.384(7) 2_547 ?
C10 C11 1.502(7) . ?
C12 C13 1.382(6) . ?
C12 C17' 1.411(13) . ?
C12 C17 1.486(12) . ?
C13 C14 1.370(7) . ?
C14 C15' 1.403(15) . ?
C14 C15 1.438(13) . ?
C15 C16 1.413(15) . ?
C16 C17 1.365(14) . ?
C15' C16' 1.368(18) . ?
C16' C17' 1.404(16) . ?
C18 C23 1.387(6) . ?
C18 C19 1.390(6) . ?
C19 C20 1.392(6) . ?
C20 C21 1.367(7) . ?
C21 C22 1.378(7) . ?
C22 C23 1.388(6) . ?
C24 C25 1.38(2) . ?
C24 C29 1.388(17) . ?
C25 C26 1.44(2) . ?
C26 C27 1.36(2) . ?
C27 C28 1.403(19) . ?
C28 C29 1.393(19) . ?
C24' C25' 1.38(3) . ?
C24' C29' 1.38(2) . ?
C25' C26' 1.36(3) . ?
C26' C27' 1.44(2) . ?
C27' C28' 1.31(3) . ?
C28' C29' 1.47(3) . ?
C30 C35 1.378(11) . ?
C30 C31 1.383(6) . ?
C30 C35' 1.521(13) . ?
C31 C32 1.388(6) . ?
C32 C33 1.329(16) . ?
C32 C33' 1.44(2) . ?
C33 C34 1.378(19) . ?
C34 C35 1.394(13) . ?
C33' C34' 1.37(2) . ?
C34' C35' 1.374(16) . ?
C36 C40 1.404(17) . ?
C36 C37 1.471(18) . ?
C37 C38 1.44(2) . ?
C38 C39 1.136(17) . ?
C39 C40 1.56(3) . ?
C36' C40' 1.36(3) . ?
C36' C37' 1.52(2) . ?
C37' C38' 1.39(2) . ?
C38' C39' 1.73(2) . ?
C39' C40' 1.35(3) . ?
P3 F5 1.554(4) . ?
P3 F4 1.556(5) . ?
P3 F6 1.559(5) . ?
P3 F2 1.563(5) . ?
P3 F1 1.571(5) . ?
P3 F3 1.583(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru C40' 122.1(6) . . ?
N1 Ru C39 154.9(3) . . ?
N1 Ru C36' 94.0(5) . . ?
C40' Ru C36' 36.7(7) . . ?
N1 Ru C38 127.7(4) . . ?
C39 Ru C38 30.0(5) . . ?
N1 Ru C39' 157.5(4) . . ?
C40' Ru C39' 36.2(8) . . ?
C36' Ru C39' 64.0(7) . . ?
N1 Ru C37 95.6(4) . . ?
C39 Ru C37 59.3(5) . . ?
C38 Ru C37 38.0(5) . . ?
N1 Ru C38' 130.1(5) . . ?
C40' Ru C38' 64.4(11) . . ?
C36' Ru C38' 62.6(7) . . ?
C39' Ru C38' 45.6(6) . . ?
N1 Ru P1 88.31(10) . . ?
C40' Ru P1 103.9(9) . . ?
C39 Ru P1 112.9(3) . . ?
C36' Ru P1 130.6(6) . . ?
C38 Ru P1 142.9(4) . . ?
C39' Ru P1 102.1(3) . . ?
C37 Ru P1 147.5(4) . . ?
C38' Ru P1 140.9(5) . . ?
N1 Ru P2 89.69(11) . . ?
C40' Ru P2 147.1(8) . . ?
C39 Ru P2 105.5(3) . . ?
C36' Ru P2 145.8(6) . . ?
C38 Ru P2 103.2(3) . . ?
C39' Ru P2 111.1(4) . . ?
C37 Ru P2 128.6(5) . . ?
C38' Ru P2 89.4(4) . . ?
P1 Ru P2 83.49(4) . . ?
N1 Ru C36 99.7(4) . . ?
C39 Ru C36 61.4(5) . . ?
C38 Ru C36 60.8(5) . . ?
C37 Ru C36 38.0(5) . . ?
P1 Ru C36 109.5(4) . . ?
P2 Ru C36 164.0(4) . . ?
N1 Ru C37' 98.2(4) . . ?
C40' Ru C37' 64.3(9) . . ?
C36' Ru C37' 39.6(6) . . ?
C39' Ru C37' 68.6(5) . . ?
C38' Ru C37' 35.6(6) . . ?
P1 Ru C37' 168.3(4) . . ?
P2 Ru C37' 106.2(4) . . ?
C18 P1 C10 106.24(19) . . ?
C18 P1 C12 103.0(2) . . ?
C10 P1 C12 100.7(3) . . ?
C18 P1 Ru 114.15(15) . . ?
C10 P1 Ru 109.60(15) . . ?
C12 P1 Ru 121.5(2) . . ?
C11 P2 C24' 94.2(5) . . ?
C11 P2 C30 102.7(2) . . ?
C24' P2 C30 100.5(6) . . ?
C11 P2 C24 111.6(4) . . ?
C30 P2 C24 103.5(5) . . ?
C11 P2 Ru 110.19(14) . . ?
C24' P2 Ru 127.7(5) . . ?
C30 P2 Ru 116.97(18) . . ?
C24 P2 Ru 111.4(5) . . ?
N2 N1 C1 109.7(3) . . ?
N2 N1 Ru 121.2(3) . . ?
C1 N1 Ru 128.6(3) . . ?
N1 N2 N3 106.9(3) . . ?
N2 N3 C2 110.9(4) . . ?
N2 N3 C6 117.8(3) . . ?
C2 N3 C6 131.4(3) . . ?
C3 O2 C4 115.8(4) . . ?
N1 C1 C2 107.4(4) . . ?
N3 C2 C1 105.2(4) . . ?
N3 C2 C3 124.3(4) . . ?
C1 C2 C3 130.5(4) . . ?
O1 C3 O2 126.9(4) . . ?
O1 C3 C2 124.4(5) . . ?
O2 C3 C2 108.6(4) . . ?
C5 C4 O2 107.2(6) . . ?
N3 C6 C7 112.9(4) . . ?
C8 C7 C9 119.6(4) . 2_547 ?
C8 C7 C6 118.6(4) . . ?
C9 C7 C6 121.8(4) 2_547 . ?
C7 C8 C9 120.2(4) . . ?
C7 C9 C8 120.2(5) 2_547 . ?
C11 C10 P1 111.9(3) . . ?
C10 C11 P2 107.7(3) . . ?
C13 C12 C17' 115.9(6) . . ?
C13 C12 C17 114.5(6) . . ?
C13 C12 P1 120.4(4) . . ?
C17' C12 P1 120.4(6) . . ?
C17 C12 P1 118.1(5) . . ?
C14 C13 C12 122.3(5) . . ?
C13 C14 C15' 115.6(7) . . ?
C13 C14 C15 118.8(6) . . ?
C16 C15 C14 119.7(9) . . ?
C17 C16 C15 118.6(10) . . ?
C16 C17 C12 121.8(9) . . ?
C16' C15' C14 121.5(10) . . ?
C15' C16' C17' 119.4(12) . . ?
C16' C17' C12 119.6(11) . . ?
C23 C18 C19 118.8(4) . . ?
C23 C18 P1 123.7(3) . . ?
C19 C18 P1 117.4(3) . . ?
C18 C19 C20 120.3(5) . . ?
C21 C20 C19 120.2(5) . . ?
C20 C21 C22 120.2(4) . . ?
C21 C22 C23 120.1(4) . . ?
C18 C23 C22 120.4(4) . . ?
C25 C24 C29 120.8(14) . . ?
C25 C24 P2 117.5(9) . . ?
C29 C24 P2 121.6(12) . . ?
C24 C25 C26 122.7(13) . . ?
C27 C26 C25 113.1(14) . . ?
C26 C27 C28 126.3(13) . . ?
C29 C28 C27 118.3(13) . . ?
C24 C29 C28 118.6(15) . . ?
C25' C24' C29' 119.0(19) . . ?
C25' C24' P2 130.6(13) . . ?
C29' C24' P2 110.4(14) . . ?
C26' C25' C24' 122.2(17) . . ?
C25' C26' C27' 116.8(19) . . ?
C28' C27' C26' 125.9(19) . . ?
C27' C28' C29' 114.6(17) . . ?
C24' C29' C28' 121.6(19) . . ?
C35 C30 C31 115.9(5) . . ?
C31 C30 C35' 114.3(6) . . ?
C35 C30 P2 121.3(5) . . ?
C31 C30 P2 120.3(3) . . ?
C35' C30 P2 119.8(5) . . ?
C30 C31 C32 121.8(4) . . ?
C33 C32 C31 118.8(7) . . ?
C31 C32 C33' 119.5(8) . . ?
C32 C33 C34 121.0(11) . . ?
C33 C34 C35 119.3(10) . . ?
C30 C35 C34 120.6(9) . . ?
C34' C33' C32 119.3(14) . . ?
C33' C34' C35' 121.7(13) . . ?
C34' C35' C30 119.0(10) . . ?
C40 C36 C37 109.2(15) . . ?
C40 C36 Ru 73.3(10) . . ?
C37 C36 Ru 68.6(7) . . ?
C38 C37 C36 102.6(12) . . ?
C38 C37 Ru 70.2(7) . . ?
C36 C37 Ru 73.3(7) . . ?
C39 C38 C37 115.2(14) . . ?
C39 C38 Ru 74.2(9) . . ?
C37 C38 Ru 71.8(7) . . ?
C38 C39 C40 112.1(13) . . ?
C38 C39 Ru 75.8(9) . . ?
C40 C39 Ru 74.2(8) . . ?
C36 C40 C39 100.6(16) . . ?
C36 C40 Ru 71.2(9) . . ?
C39 C40 Ru 65.3(8) . . ?
C40' C36' C37' 109(2) . . ?
C40' C36' Ru 68.4(12) . . ?
C37' C36' Ru 73.4(8) . . ?
C38' C37' C36' 105.2(15) . . ?
C38' C37' Ru 70.7(9) . . ?
C36' C37' Ru 67.0(8) . . ?
C37' C38' C39' 108.6(13) . . ?
C37' C38' Ru 73.7(9) . . ?
C39' C38' Ru 66.3(7) . . ?
C40' C39' C38' 97.5(16) . . ?
C40' C39' Ru 67.8(11) . . ?
C38' C39' Ru 68.2(7) . . ?
C39' C40' C36' 120(3) . . ?
C39' C40' Ru 76.0(13) . . ?
C36' C40' Ru 74.9(12) . . ?
F5 P3 F4 88.7(3) . . ?
F5 P3 F6 87.5(3) . . ?
F4 P3 F6 91.5(3) . . ?
F5 P3 F2 173.4(4) . . ?
F4 P3 F2 96.7(4) . . ?
F6 P3 F2 88.6(3) . . ?
F5 P3 F1 88.5(3) . . ?
F4 P3 F1 176.0(4) . . ?
F6 P3 F1 91.3(3) . . ?
F2 P3 F1 86.3(4) . . ?
F5 P3 F3 91.3(3) . . ?
F4 P3 F3 90.0(3) . . ?
F6 P3 F3 178.0(3) . . ?
F2 P3 F3 92.5(3) . . ?
F1 P3 F3 87.2(3) . . ?

_refine_diff_density_max         1.414
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.094



