# 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 2017

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1041012'
_audit_update_record             
;
2014-12-26 deposited with the CCDC.
2017-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C44 H50 Cl4 N4 Ru2, 6(C H Cl3)
;
_chemical_formula_sum            'C50 H56 Br0 Cl22 N4 O0 Ru2'
_chemical_formula_weight         1695.02

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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                   8.201(6)
_cell_length_b                   9.946(7)
_cell_length_c                   21.325(15)
_cell_angle_alpha                81.89(3)
_cell_angle_beta                 84.71(2)
_cell_angle_gamma                87.42(2)
_cell_volume                     1714(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2752
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.4

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_F_000             846
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.335
_shelx_estimated_absorpt_T_min   0.617
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
R. H. Blessing Acta Crystallogr., Sect. A, 1995, 51, 33-38
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       
;
profile data from ω-scans
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14356
_diffrn_reflns_av_unetI/netI     0.0979
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.023
_diffrn_reflns_theta_max         27.320
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             7351
_reflns_number_gt                5471
_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       
;
CrystalClear-SM Expert 2.0 r14k (Rigaku, 2012)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r14k (Rigaku, 2012)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r14k (Rigaku, 2012)
;
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1000P)²] 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         7351
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0785
_refine_ls_wR_factor_ref         0.2212
_refine_ls_wR_factor_gt          0.2043
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_restrained_S_all      1.210
_refine_ls_shift/su_max          0.000
_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
C4 C 0.5748(8) 0.3021(7) 0.1811(3) 0.0200(14) Uani 1 1 d . . . . .
C5 C 0.3212(11) 0.1599(10) 0.1987(4) 0.041(2) Uani 1 1 d . . . . .
H5C H 0.3616 0.1173 0.2388 0.061 Uiso 1 1 calc R U . . .
H5A H 0.2840 0.0897 0.1758 0.061 Uiso 1 1 calc R U . . .
H5B H 0.2296 0.2232 0.2075 0.061 Uiso 1 1 calc R U . . .
C6 C 0.4714(9) 0.2382(9) 0.0938(4) 0.0320(18) Uani 1 1 d . . . . .
H6 H 0.4022 0.1988 0.0685 0.038 Uiso 1 1 calc R U . . .
C7 C 0.6077(9) 0.3099(9) 0.0732(3) 0.0308(18) Uani 1 1 d . . . . .
H7 H 0.6518 0.3312 0.0303 0.037 Uiso 1 1 calc R U . . .
C9 C 0.8255(9) 0.4182(9) 0.1261(3) 0.0285(17) Uani 1 1 d . . . . .
H9A H 0.9023 0.3584 0.1514 0.034 Uiso 1 1 calc R U . . .
H9B H 0.8018 0.5005 0.1471 0.034 Uiso 1 1 calc R U . . .
C10 C 0.9083(9) 0.4600(9) 0.0593(3) 0.0281(17) Uani 1 1 d . . . . .
C11 C 1.0074(9) 0.3623(8) 0.0289(3) 0.0249(16) Uani 1 1 d . . . . .
C12 C 1.0173(9) 0.2207(9) 0.0557(4) 0.0339(19) Uani 1 1 d . . . . .
H12 H 0.9566 0.1916 0.0951 0.041 Uiso 1 1 calc R U . . .
C13 C 1.1124(10) 0.1266(9) 0.0258(4) 0.0365(19) Uani 1 1 d . . . . .
H13 H 1.1124 0.0335 0.0437 0.044 Uiso 1 1 calc R U . . .
C14 C 1.2095(10) 0.1676(10) -0.0311(4) 0.039(2) Uani 1 1 d . . . . .
H14 H 1.2785 0.1025 -0.0502 0.047 Uiso 1 1 calc R U . . .
C15 C 1.2055(9) 0.3011(9) -0.0595(4) 0.0312(17) Uani 1 1 d . . . . .
H15 H 1.2700 0.3262 -0.0983 0.037 Uiso 1 1 calc R U . . .
C16 C 1.1040(9) 0.4042(8) -0.0308(3) 0.0255(15) Uani 1 1 d . . . . .
C17 C 0.7034(10) -0.0206(8) 0.2717(4) 0.0322(17) Uani 1 1 d . . . . .
H17 H 0.5876 -0.0484 0.2833 0.039 Uiso 1 1 calc R U . . .
C18 C 0.7416(12) -0.0240(10) 0.2005(4) 0.041(2) Uani 1 1 d . . . . .
H18B H 0.6686 0.0411 0.1769 0.062 Uiso 1 1 calc R U . . .
H18C H 0.7252 -0.1156 0.1908 0.062 Uiso 1 1 calc R U . . .
H18A H 0.8557 0.0004 0.1881 0.062 Uiso 1 1 calc R U . . .
C19 C 0.8152(11) -0.1229(9) 0.3106(4) 0.040(2) Uani 1 1 d . . . . .
H19C H 0.7876 -0.1196 0.3561 0.060 Uiso 1 1 calc R U . . .
H19A H 0.9299 -0.0993 0.2993 0.060 Uiso 1 1 calc R U . . .
H19B H 0.7991 -0.2148 0.3011 0.060 Uiso 1 1 calc R U . . .
C20 C 0.8223(12) 0.4808(10) 0.3788(5) 0.048(2) Uani 1 1 d . . . . .
H20B H 0.9127 0.4590 0.4060 0.071 Uiso 1 1 calc R U . . .
H20C H 0.7254 0.5109 0.4042 0.071 Uiso 1 1 calc R U . . .
H20A H 0.8542 0.5534 0.3444 0.071 Uiso 1 1 calc R U . . .
C21 C 0.7221(9) 0.1147(8) 0.2953(3) 0.0258(15) Uani 1 1 d . . . . .
C22 C 0.6213(9) 0.1530(8) 0.3480(3) 0.0244(15) Uani 1 1 d . . . . .
H22 H 0.5174 0.1043 0.3621 0.029 Uiso 1 1 calc R U . . .
C23 C 0.6573(9) 0.2689(8) 0.3780(3) 0.0298(17) Uani 1 1 d . . . . .
H23 H 0.5738 0.3009 0.4103 0.036 Uiso 1 1 calc R U . . .
C24 C 0.7835(9) 0.3570(8) 0.3511(4) 0.0310(17) Uani 1 1 d . . . . .
C25 C 0.8764(9) 0.3235(8) 0.2937(4) 0.0301(17) Uani 1 1 d . . . . .
H25 H 0.9501 0.3930 0.2689 0.036 Uiso 1 1 calc R U . . .
C26 C 0.8506(9) 0.2049(8) 0.2673(3) 0.0284(16) Uani 1 1 d . . . . .
H26 H 0.9065 0.1925 0.2247 0.034 Uiso 1 1 calc R U . . .
N5 N 0.4538(7) 0.2344(7) 0.1595(3) 0.0253(13) Uani 1 1 d . . . . .
N8 N 0.6706(7) 0.3461(7) 0.1261(3) 0.0258(13) Uani 1 1 d . . . . .
Cl2 Cl 0.32510(19) 0.37266(19) 0.29719(8) 0.0234(4) Uani 1 1 d . . . . .
Cl3 Cl 0.62365(19) 0.57538(17) 0.23912(7) 0.0213(4) Uani 1 1 d . . . . .
Ru1 Ru 0.61940(6) 0.32747(6) 0.27283(2) 0.01940(18) Uani 1 1 d . . . . .
C92 C 0.8292(11) 0.8292(9) 0.5580(4) 0.0378(19) Uani 1 1 d . . . . .
H92 H 0.7745 0.7528 0.5866 0.045 Uiso 1 1 calc R U . . .
Cl9G Cl 0.6815(3) 0.9232(3) 0.51200(11) 0.0489(6) Uani 1 1 d . . . . .
Cl9H Cl 0.9844(4) 0.7627(3) 0.50778(15) 0.0765(10) Uani 1 1 d . . . . .
Cl9I Cl 0.9131(4) 0.9380(3) 0.60489(15) 0.0738(10) Uani 1 1 d . . . . .
C90 C 0.2622(10) 0.6562(10) 0.1668(4) 0.041(2) Uani 1 1 d . . . . .
H90 H 0.3232 0.6186 0.2043 0.049 Uiso 1 1 calc R U . . .
Cl9A Cl 0.0513(3) 0.6631(3) 0.19165(12) 0.0527(6) Uani 1 1 d . . . . .
Cl9B Cl 0.3004(3) 0.5466(3) 0.10751(11) 0.0470(6) Uani 1 1 d . . . . .
Cl9C Cl 0.3365(5) 0.8173(3) 0.1363(2) 0.0863(11) Uani 1 1 d . . . . .
C91 C 0.3630(10) 0.6341(10) 0.3843(4) 0.038(2) Uani 1 1 d . . . . .
H91 H 0.4382 0.5849 0.3550 0.046 Uiso 1 1 calc R U . . .
Cl9D Cl 0.2753(4) 0.5157(3) 0.44541(12) 0.0643(8) Uani 1 1 d . . . . .
Cl9E Cl 0.2097(4) 0.7228(4) 0.34092(15) 0.0764(10) Uani 1 1 d . . . . .
Cl9F Cl 0.4780(4) 0.7484(3) 0.41800(14) 0.0601(7) 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
C4 N5 1.373(8) . ?
C4 N8 1.380(9) . ?
C4 Ru1 2.074(7) . ?
C5 N5 1.469(10) . ?
C5 H5C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 C7 1.358(11) . ?
C6 N5 1.390(10) . ?
C6 H6 0.9500 . ?
C7 N8 1.381(9) . ?
C7 H7 0.9500 . ?
C9 N8 1.487(9) . ?
C9 C10 1.531(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C16 1.404(11) 2_765 ?
C10 C11 1.426(11) . ?
C11 C12 1.445(11) . ?
C11 C16 1.456(10) . ?
C12 C13 1.379(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.409(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.457(11) . ?
C15 H15 0.9500 . ?
C16 C10 1.404(11) 2_765 ?
C17 C21 1.521(11) . ?
C17 C18 1.526(11) . ?
C17 C19 1.543(11) . ?
C17 H17 1.0000 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 H18A 0.9800 . ?
C19 H19C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 C24 1.498(12) . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 H20A 0.9800 . ?
C21 C22 1.419(10) . ?
C21 C26 1.446(11) . ?
C21 Ru1 2.246(8) . ?
C22 C23 1.449(11) . ?
C22 Ru1 2.191(7) . ?
C22 H22 1.0000 . ?
C23 C24 1.414(11) . ?
C23 Ru1 2.282(7) . ?
C23 H23 1.0000 . ?
C24 C25 1.451(12) . ?
C24 Ru1 2.295(7) . ?
C25 C26 1.409(12) . ?
C25 Ru1 2.191(7) . ?
C25 H25 1.0000 . ?
C26 Ru1 2.211(8) . ?
C26 H26 1.0000 . ?
Cl2 Ru1 2.457(2) . ?
Cl3 Ru1 2.470(2) . ?
C92 Cl9H 1.755(9) . ?
C92 Cl9I 1.773(9) . ?
C92 Cl9G 1.778(9) . ?
C92 H92 1.0000 . ?
C90 Cl9C 1.756(10) . ?
C90 Cl9A 1.763(9) . ?
C90 Cl9B 1.781(9) . ?
C90 H90 1.0000 . ?
C91 Cl9D 1.754(9) . ?
C91 Cl9E 1.759(9) . ?
C91 Cl9F 1.775(9) . ?
C91 H91 1.0000 . ?

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
N5 C4 N8 102.8(5) . . ?
N5 C4 Ru1 130.7(5) . . ?
N8 C4 Ru1 126.5(5) . . ?
N5 C5 H5C 109.5 . . ?
N5 C5 H5A 109.5 . . ?
H5C C5 H5A 109.5 . . ?
N5 C5 H5B 109.5 . . ?
H5C C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C7 C6 N5 105.9(6) . . ?
C7 C6 H6 127.1 . . ?
N5 C6 H6 127.1 . . ?
C6 C7 N8 107.4(6) . . ?
C6 C7 H7 126.3 . . ?
N8 C7 H7 126.3 . . ?
N8 C9 C10 113.1(6) . . ?
N8 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N8 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C16 C10 C11 120.9(6) 2_765 . ?
C16 C10 C9 119.7(7) 2_765 . ?
C11 C10 C9 119.2(7) . . ?
C10 C11 C12 122.2(7) . . ?
C10 C11 C16 120.0(7) . . ?
C12 C11 C16 117.8(7) . . ?
C13 C12 C11 121.9(7) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C14 120.4(8) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 120.7(8) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 121.2(7) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C10 C16 C11 119.0(7) 2_765 . ?
C10 C16 C15 122.9(7) 2_765 . ?
C11 C16 C15 118.0(7) . . ?
C21 C17 C18 116.6(7) . . ?
C21 C17 C19 105.4(6) . . ?
C18 C17 C19 111.0(7) . . ?
C21 C17 H17 107.8 . . ?
C18 C17 H17 107.8 . . ?
C19 C17 H17 107.8 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
H18B C18 H18A 109.5 . . ?
H18C C18 H18A 109.5 . . ?
C17 C19 H19C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
H19C C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19C C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C24 C20 H20B 109.5 . . ?
C24 C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C20 H20A 109.5 . . ?
H20B C20 H20A 109.5 . . ?
H20C C20 H20A 109.5 . . ?
C22 C21 C26 117.7(7) . . ?
C22 C21 C17 121.3(7) . . ?
C26 C21 C17 120.9(7) . . ?
C22 C21 Ru1 69.3(4) . . ?
C26 C21 Ru1 69.8(5) . . ?
C17 C21 Ru1 135.9(5) . . ?
C21 C22 C23 121.5(6) . . ?
C21 C22 Ru1 73.5(4) . . ?
C23 C22 Ru1 74.5(4) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
Ru1 C22 H22 119.1 . . ?
C24 C23 C22 120.7(7) . . ?
C24 C23 Ru1 72.5(4) . . ?
C22 C23 Ru1 67.7(4) . . ?
C24 C23 H23 118.6 . . ?
C22 C23 H23 118.6 . . ?
Ru1 C23 H23 118.6 . . ?
C23 C24 C25 117.0(7) . . ?
C23 C24 C20 122.9(8) . . ?
C25 C24 C20 120.1(8) . . ?
C23 C24 Ru1 71.5(4) . . ?
C25 C24 Ru1 67.3(4) . . ?
C20 C24 Ru1 131.8(6) . . ?
C26 C25 C24 122.5(7) . . ?
C26 C25 Ru1 72.1(4) . . ?
C24 C25 Ru1 75.1(4) . . ?
C26 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
Ru1 C25 H25 118.5 . . ?
C25 C26 C21 120.1(7) . . ?
C25 C26 Ru1 70.6(5) . . ?
C21 C26 Ru1 72.4(4) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
Ru1 C26 H26 119.4 . . ?
C4 N5 C6 112.3(6) . . ?
C4 N5 C5 126.4(6) . . ?
C6 N5 C5 121.3(6) . . ?
C4 N8 C7 111.6(6) . . ?
C4 N8 C9 122.6(6) . . ?
C7 N8 C9 125.7(6) . . ?
C4 Ru1 C22 120.6(3) . . ?
C4 Ru1 C25 116.9(3) . . ?
C22 Ru1 C25 79.9(3) . . ?
C4 Ru1 C26 91.9(3) . . ?
C22 Ru1 C26 67.7(3) . . ?
C25 Ru1 C26 37.3(3) . . ?
C4 Ru1 C21 93.6(3) . . ?
C22 Ru1 C21 37.3(3) . . ?
C25 Ru1 C21 67.8(3) . . ?
C26 Ru1 C21 37.8(3) . . ?
C4 Ru1 C23 158.3(3) . . ?
C22 Ru1 C23 37.7(3) . . ?
C25 Ru1 C23 66.2(3) . . ?
C26 Ru1 C23 78.8(3) . . ?
C21 Ru1 C23 67.1(3) . . ?
C4 Ru1 C24 154.3(3) . . ?
C22 Ru1 C24 67.3(3) . . ?
C25 Ru1 C24 37.7(3) . . ?
C26 Ru1 C24 67.6(3) . . ?
C21 Ru1 C24 79.9(3) . . ?
C23 Ru1 C24 36.0(3) . . ?
C4 Ru1 Cl2 89.44(19) . . ?
C22 Ru1 Cl2 91.9(2) . . ?
C25 Ru1 Cl2 153.1(2) . . ?
C26 Ru1 Cl2 156.9(2) . . ?
C21 Ru1 Cl2 119.05(19) . . ?
C23 Ru1 Cl2 91.6(2) . . ?
C24 Ru1 Cl2 115.6(2) . . ?
C4 Ru1 Cl3 89.0(2) . . ?
C22 Ru1 Cl3 150.2(2) . . ?
C25 Ru1 Cl3 90.9(2) . . ?
C26 Ru1 Cl3 119.5(2) . . ?
C21 Ru1 Cl3 157.23(19) . . ?
C23 Ru1 Cl3 112.7(2) . . ?
C24 Ru1 Cl3 88.1(2) . . ?
Cl2 Ru1 Cl3 83.57(6) . . ?
Cl9H C92 Cl9I 110.3(5) . . ?
Cl9H C92 Cl9G 109.9(5) . . ?
Cl9I C92 Cl9G 109.0(5) . . ?
Cl9H C92 H92 109.2 . . ?
Cl9I C92 H92 109.2 . . ?
Cl9G C92 H92 109.2 . . ?
Cl9C C90 Cl9A 112.1(5) . . ?
Cl9C C90 Cl9B 108.9(5) . . ?
Cl9A C90 Cl9B 110.1(5) . . ?
Cl9C C90 H90 108.6 . . ?
Cl9A C90 H90 108.6 . . ?
Cl9B C90 H90 108.6 . . ?
Cl9D C91 Cl9E 110.4(5) . . ?
Cl9D C91 Cl9F 108.9(5) . . ?
Cl9E C91 Cl9F 110.6(5) . . ?
Cl9D C91 H91 109.0 . . ?
Cl9E C91 H91 109.0 . . ?
Cl9F C91 H91 109.0 . . ?

_refine_diff_density_max         1.962
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.182

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1041013'
_audit_update_record             
;
2014-12-26 deposited with the CCDC.
2017-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H46 Cl4 N4 Ru2, 4(C H Cl3)'
_chemical_formula_sum            'C40 H50 Cl16 N4 Ru2'
_chemical_formula_weight         1356.18

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'
Cl Cl 0.1484 0.1585 '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'
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                   16.376(11)
_cell_length_b                   10.424(7)
_cell_length_c                   20.145(10)
_cell_angle_alpha                90
_cell_angle_beta                 127.64(4)
_cell_angle_gamma                90
_cell_volume                     2723(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3564
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_F_000             1356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.373
_shelx_estimated_absorpt_T_min   0.875
_shelx_estimated_absorpt_T_max   0.875
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_process_details   
;
R. H. Blessing Acta Crystallogr., Sect. A, 1995, 51, 33-38
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22348
_diffrn_reflns_av_unetI/netI     0.1003
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.142
_diffrn_reflns_theta_max         26.347
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5531
_reflns_number_gt                4284
_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       
;
CrystalClear-SM Expert 2.0 r14k (Rigaku, 2012)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r14k (Rigaku, 2012)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r14k (Rigaku, 2012)
;

_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0617P)²+15.7997P] 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         5531
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1477
_refine_ls_R_factor_gt           0.1139
_refine_ls_wR_factor_ref         0.2229
_refine_ls_wR_factor_gt          0.2066
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_restrained_S_all      1.226
_refine_ls_shift/su_max          0.000
_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
C1 C 0.2906(7) 0.4447(11) 0.5833(6) 0.039(2) Uani 1 1 d . . . . .
C2 C 0.1522(8) 0.2982(12) 0.5591(8) 0.058(3) Uani 1 1 d . . . . .
H12A H 0.1084 0.3745 0.5338 0.087 Uiso 1 1 calc R U . . .
H12B H 0.1536 0.2688 0.6060 0.087 Uiso 1 1 calc R U . . .
H12C H 0.1246 0.2300 0.5171 0.087 Uiso 1 1 calc R U . . .
C3 C 0.3325(10) 0.2370(14) 0.6269(8) 0.064(3) Uani 1 1 d . . . . .
H25A H 0.3265 0.1510 0.6392 0.076 Uiso 1 1 calc R U . . .
C4 C 0.4153(10) 0.2918(13) 0.6422(7) 0.063(4) Uani 1 1 d . . . . .
H4A H 0.4793 0.2504 0.6659 0.076 Uiso 1 1 calc R U . . .
C6 C 0.4671(8) 0.5094(13) 0.6279(7) 0.055(3) Uani 1 1 d . . . . .
H50A H 0.5345 0.4944 0.6831 0.066 Uiso 1 1 calc R U . . .
H50B H 0.4447 0.5974 0.6282 0.066 Uiso 1 1 calc R U . . .
C7 C 0.4819(7) 0.5009(12) 0.5599(6) 0.046(3) Uani 1 1 d . . . . .
C8 C 0.4557(8) 0.3965(13) 0.5093(7) 0.056(3) Uani 1 1 d . . . . .
H58A H 0.4246 0.3241 0.5143 0.067 Uiso 1 1 calc R U . . .
C9 C 0.5254(8) 0.6039(12) 0.5502(7) 0.052(3) Uani 1 1 d . . . . .
H57A H 0.5432 0.6776 0.5843 0.062 Uiso 1 1 calc R U . . .
C10 C 0.2190(8) 0.5851(12) 0.4276(5) 0.044(3) Uani 1 1 d . . . . .
H20A H 0.2700 0.5233 0.4340 0.053 Uiso 1 1 calc R U . . .
C11 C 0.2502(8) 0.7115(12) 0.4585(6) 0.050(3) Uani 1 1 d . . . . .
H11A H 0.3233 0.7377 0.4863 0.060 Uiso 1 1 calc R U . . .
C12 C 0.1825(9) 0.7981(11) 0.4589(6) 0.048(3) Uani 1 1 d . . . . .
C13 C 0.0890(8) 0.7522(11) 0.4361(6) 0.045(3) Uani 1 1 d . . . . .
H19A H 0.0507 0.8032 0.4511 0.054 Uiso 1 1 calc R U . . .
C14 C 0.0604(7) 0.6221(11) 0.4106(6) 0.044(3) Uani 1 1 d . . . . .
H30A H 0.0004 0.5859 0.4058 0.053 Uiso 1 1 calc R U . . .
C15 C 0.1203(7) 0.5395(11) 0.4009(5) 0.039(2) Uani 1 1 d . . . . .
C16 C 0.0776(9) 0.4110(12) 0.3601(6) 0.054(3) Uani 1 1 d . . . . .
H22A H 0.0404 0.3741 0.3807 0.065 Uiso 1 1 calc R U . . .
C17 C 0.1584(11) 0.3123(14) 0.3767(8) 0.079(4) Uani 1 1 d . . . . .
H7A H 0.2087 0.2973 0.4371 0.118 Uiso 1 1 calc R U . . .
H7B H 0.1941 0.3456 0.3550 0.118 Uiso 1 1 calc R U . . .
H7C H 0.1239 0.2315 0.3484 0.118 Uiso 1 1 calc R U . . .
C18 C -0.0017(12) 0.4324(16) 0.2640(7) 0.091(5) Uani 1 1 d . . . . .
H3A H -0.0548 0.4928 0.2524 0.136 Uiso 1 1 calc R U . . .
H3B H -0.0339 0.3504 0.2363 0.136 Uiso 1 1 calc R U . . .
H3C H 0.0337 0.4675 0.2426 0.136 Uiso 1 1 calc R U . . .
C19 C 0.2176(10) 0.9348(12) 0.4893(8) 0.069(4) Uani 1 1 d . . . . .
H2A H 0.2111 0.9852 0.4453 0.104 Uiso 1 1 calc R U . . .
H2B H 0.2897 0.9344 0.5396 0.104 Uiso 1 1 calc R U . . .
H2C H 0.1745 0.9729 0.5027 0.104 Uiso 1 1 calc R U . . .
N2 N 0.2567(6) 0.3300(9) 0.5897(5) 0.044(2) Uani 1 1 d . . . . .
N5 N 0.3933(6) 0.4198(9) 0.6179(5) 0.046(2) Uani 1 1 d . . . . .
Cl1 Cl 0.34568(17) 0.7282(3) 0.66007(14) 0.0392(6) Uani 1 1 d . . . . .
Cl2 Cl 0.13280(17) 0.5883(2) 0.60057(14) 0.0351(5) Uani 1 1 d . . . . .
Ru1 Ru 0.21224(6) 0.61419(8) 0.53096(4) 0.0313(2) Uani 1 1 d . . . . .
C90 C 0.1767(8) 0.6096(12) 0.1836(7) 0.056(3) Uani 1 1 d . . . . .
H90 H 0.2120 0.6674 0.1687 0.067 Uiso 1 1 calc R U . . .
Cl3 Cl 0.0617(4) 0.5644(6) 0.0962(3) 0.164(3) Uani 1 1 d . . . . .
Cl4 Cl 0.2507(4) 0.4742(6) 0.2333(4) 0.159(3) Uani 1 1 d . . . . .
Cl90 Cl 0.1598(9) 0.6870(6) 0.2475(5) 0.251(5) Uani 1 1 d . . . . .
C91 C 0.3534(10) 0.0024(14) 0.3073(8) 0.068(4) Uani 1 1 d . . . . .
H91 H 0.3140 -0.0441 0.2525 0.081 Uiso 1 1 calc R U . . .
Cl5 Cl 0.2739(3) 0.1180(5) 0.3022(4) 0.133(2) Uani 1 1 d . . . . .
Cl6 Cl 0.4601(3) 0.0736(5) 0.3239(3) 0.0945(13) Uani 1 1 d . . . . .
Cl91 Cl 0.3940(5) -0.1076(7) 0.3858(4) 0.174(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.358(13) . ?
C1 N5 1.397(12) . ?
C1 Ru1 2.056(11) . ?
C2 N2 1.459(13) . ?
C2 H12A 0.9800 . ?
C2 H12B 0.9800 . ?
C2 H12C 0.9800 . ?
C3 C4 1.322(17) . ?
C3 N2 1.381(14) . ?
C3 H25A 0.9500 . ?
C4 N5 1.391(15) . ?
C4 H4A 0.9500 . ?
C6 N5 1.440(14) . ?
C6 C7 1.533(14) . ?
C6 H50A 0.9900 . ?
C6 H50B 0.9900 . ?
C7 C9 1.366(16) . ?
C7 C8 1.368(15) . ?
C8 C9 1.409(15) 3_666 ?
C8 H58A 0.9500 . ?
C9 C8 1.409(15) 3_666 ?
C9 H57A 0.9500 . ?
C10 C11 1.413(16) . ?
C10 C15 1.438(13) . ?
C10 Ru1 2.172(9) . ?
C10 H20A 1.0000 . ?
C11 C12 1.434(16) . ?
C11 Ru1 2.159(9) . ?
C11 H11A 1.0000 . ?
C12 C13 1.388(14) . ?
C12 C19 1.518(16) . ?
C12 Ru1 2.270(10) . ?
C13 C14 1.424(15) . ?
C13 Ru1 2.255(10) . ?
C13 H19A 1.0000 . ?
C14 C15 1.406(14) . ?
C14 Ru1 2.169(9) . ?
C14 H30A 1.0000 . ?
C15 C16 1.502(15) . ?
C15 Ru1 2.217(9) . ?
C16 C17 1.543(17) . ?
C16 C18 1.554(16) . ?
C16 H22A 1.0000 . ?
C17 H7A 0.9800 . ?
C17 H7B 0.9800 . ?
C17 H7C 0.9800 . ?
C18 H3A 0.9800 . ?
C18 H3B 0.9800 . ?
C18 H3C 0.9800 . ?
C19 H2A 0.9800 . ?
C19 H2B 0.9800 . ?
C19 H2C 0.9800 . ?
Cl1 Ru1 2.452(3) . ?
Cl2 Ru1 2.441(2) . ?
C90 Cl90 1.679(13) . ?
C90 Cl3 1.680(12) . ?
C90 Cl4 1.726(13) . ?
C90 H90 1.0000 . ?
C91 Cl91 1.725(14) . ?
C91 Cl5 1.731(14) . ?
C91 Cl6 1.732(14) . ?
C91 H91 1.0000 . ?

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 N5 103.1(9) . . ?
N2 C1 Ru1 129.9(7) . . ?
N5 C1 Ru1 126.9(8) . . ?
N2 C2 H12A 109.5 . . ?
N2 C2 H12B 109.5 . . ?
H12A C2 H12B 109.5 . . ?
N2 C2 H12C 109.5 . . ?
H12A C2 H12C 109.5 . . ?
H12B C2 H12C 109.5 . . ?
C4 C3 N2 106.1(12) . . ?
C4 C3 H25A 126.9 . . ?
N2 C3 H25A 126.9 . . ?
C3 C4 N5 109.0(10) . . ?
C3 C4 H4A 125.5 . . ?
N5 C4 H4A 125.5 . . ?
N5 C6 C7 114.5(9) . . ?
N5 C6 H50A 108.6 . . ?
C7 C6 H50A 108.6 . . ?
N5 C6 H50B 108.6 . . ?
C7 C6 H50B 108.6 . . ?
H50A C6 H50B 107.6 . . ?
C9 C7 C8 118.2(10) . . ?
C9 C7 C6 117.6(10) . . ?
C8 C7 C6 124.2(11) . . ?
C7 C8 C9 120.3(12) . 3_666 ?
C7 C8 H58A 119.9 . . ?
C9 C8 H58A 119.9 3_666 . ?
C7 C9 C8 121.5(11) . 3_666 ?
C7 C9 H57A 119.2 . . ?
C8 C9 H57A 119.2 3_666 . ?
C11 C10 C15 119.7(10) . . ?
C11 C10 Ru1 70.5(6) . . ?
C15 C10 Ru1 72.6(5) . . ?
C11 C10 H20A 119.7 . . ?
C15 C10 H20A 119.7 . . ?
Ru1 C10 H20A 119.7 . . ?
C10 C11 C12 121.1(10) . . ?
C10 C11 Ru1 71.5(5) . . ?
C12 C11 Ru1 75.4(6) . . ?
C10 C11 H11A 119.3 . . ?
C12 C11 H11A 119.3 . . ?
Ru1 C11 H11A 119.3 . . ?
C13 C12 C11 118.8(10) . . ?
C13 C12 C19 121.8(11) . . ?
C11 C12 C19 119.3(10) . . ?
C13 C12 Ru1 71.5(6) . . ?
C11 C12 Ru1 66.9(6) . . ?
C19 C12 Ru1 130.8(8) . . ?
C12 C13 C14 120.1(10) . . ?
C12 C13 Ru1 72.8(6) . . ?
C14 C13 Ru1 68.0(6) . . ?
C12 C13 H19A 119.1 . . ?
C14 C13 H19A 119.1 . . ?
Ru1 C13 H19A 119.1 . . ?
C15 C14 C13 121.9(10) . . ?
C15 C14 Ru1 73.2(5) . . ?
C13 C14 Ru1 74.5(6) . . ?
C15 C14 H30A 118.9 . . ?
C13 C14 H30A 118.9 . . ?
Ru1 C14 H30A 118.9 . . ?
C14 C15 C10 117.8(10) . . ?
C14 C15 C16 119.5(9) . . ?
C10 C15 C16 122.7(10) . . ?
C14 C15 Ru1 69.4(5) . . ?
C10 C15 Ru1 69.2(5) . . ?
C16 C15 Ru1 135.5(7) . . ?
C15 C16 C17 115.2(10) . . ?
C15 C16 C18 108.0(10) . . ?
C17 C16 C18 108.6(10) . . ?
C15 C16 H22A 108.3 . . ?
C17 C16 H22A 108.3 . . ?
C18 C16 H22A 108.3 . . ?
C16 C17 H7A 109.5 . . ?
C16 C17 H7B 109.5 . . ?
H7A C17 H7B 109.5 . . ?
C16 C17 H7C 109.5 . . ?
H7A C17 H7C 109.5 . . ?
H7B C17 H7C 109.5 . . ?
C16 C18 H3A 109.5 . . ?
C16 C18 H3B 109.5 . . ?
H3A C18 H3B 109.5 . . ?
C16 C18 H3C 109.5 . . ?
H3A C18 H3C 109.5 . . ?
H3B C18 H3C 109.5 . . ?
C12 C19 H2A 109.5 . . ?
C12 C19 H2B 109.5 . . ?
H2A C19 H2B 109.5 . . ?
C12 C19 H2C 109.5 . . ?
H2A C19 H2C 109.5 . . ?
H2B C19 H2C 109.5 . . ?
C1 N2 C3 112.6(9) . . ?
C1 N2 C2 127.0(9) . . ?
C3 N2 C2 120.3(10) . . ?
C4 N5 C1 109.1(10) . . ?
C4 N5 C6 123.9(10) . . ?
C1 N5 C6 127.0(10) . . ?
C1 Ru1 C11 113.8(4) . . ?
C1 Ru1 C14 122.5(4) . . ?
C11 Ru1 C14 80.4(4) . . ?
C1 Ru1 C10 89.5(4) . . ?
C11 Ru1 C10 38.1(4) . . ?
C14 Ru1 C10 68.2(4) . . ?
C1 Ru1 C15 93.7(4) . . ?
C11 Ru1 C15 68.6(4) . . ?
C14 Ru1 C15 37.4(4) . . ?
C10 Ru1 C15 38.2(4) . . ?
C1 Ru1 C13 159.8(4) . . ?
C11 Ru1 C13 66.7(4) . . ?
C14 Ru1 C13 37.5(4) . . ?
C10 Ru1 C13 79.6(4) . . ?
C15 Ru1 C13 67.2(4) . . ?
C1 Ru1 C12 151.2(4) . . ?
C11 Ru1 C12 37.7(4) . . ?
C14 Ru1 C12 66.5(4) . . ?
C10 Ru1 C12 67.8(4) . . ?
C15 Ru1 C12 79.4(4) . . ?
C13 Ru1 C12 35.7(4) . . ?
C1 Ru1 Cl2 89.7(3) . . ?
C11 Ru1 Cl2 156.3(3) . . ?
C14 Ru1 Cl2 89.8(3) . . ?
C10 Ru1 Cl2 153.1(3) . . ?
C15 Ru1 Cl2 115.1(3) . . ?
C13 Ru1 Cl2 92.4(3) . . ?
C12 Ru1 Cl2 118.6(3) . . ?
C1 Ru1 Cl1 90.0(3) . . ?
C11 Ru1 Cl1 93.0(3) . . ?
C14 Ru1 Cl1 146.9(3) . . ?
C10 Ru1 Cl1 123.4(3) . . ?
C15 Ru1 Cl1 161.0(3) . . ?
C13 Ru1 Cl1 110.3(3) . . ?
C12 Ru1 Cl1 88.4(3) . . ?
Cl2 Ru1 Cl1 83.49(9) . . ?
Cl90 C90 Cl3 109.6(8) . . ?
Cl90 C90 Cl4 109.6(7) . . ?
Cl3 C90 Cl4 108.6(7) . . ?
Cl90 C90 H90 109.7 . . ?
Cl3 C90 H90 109.7 . . ?
Cl4 C90 H90 109.7 . . ?
Cl91 C91 Cl5 111.8(8) . . ?
Cl91 C91 Cl6 109.2(7) . . ?
Cl5 C91 Cl6 110.3(8) . . ?
Cl91 C91 H91 108.5 . . ?
Cl5 C91 H91 108.5 . . ?
Cl6 C91 H91 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C3 C4 N5 2.3(14) . . . . ?
N5 C6 C7 C9 161.0(10) . . . . ?
N5 C6 C7 C8 -19.9(16) . . . . ?
C9 C7 C8 C9 0.8(18) . . . 3_666 ?
C6 C7 C8 C9 -178.3(10) . . . 3_666 ?
C8 C7 C9 C8 -0.8(18) . . . 3_666 ?
C6 C7 C9 C8 178.4(9) . . . 3_666 ?
C15 C10 C11 C12 -3.8(14) . . . . ?
Ru1 C10 C11 C12 -59.2(8) . . . . ?
C15 C10 C11 Ru1 55.4(8) . . . . ?
C10 C11 C12 C13 6.2(14) . . . . ?
Ru1 C11 C12 C13 -51.1(8) . . . . ?
C10 C11 C12 C19 -177.5(9) . . . . ?
Ru1 C11 C12 C19 125.2(9) . . . . ?
C10 C11 C12 Ru1 57.3(8) . . . . ?
C11 C12 C13 C14 -1.6(14) . . . . ?
C19 C12 C13 C14 -177.8(9) . . . . ?
Ru1 C12 C13 C14 -50.7(8) . . . . ?
C11 C12 C13 Ru1 49.1(8) . . . . ?
C19 C12 C13 Ru1 -127.2(10) . . . . ?
C12 C13 C14 C15 -5.4(14) . . . . ?
Ru1 C13 C14 C15 -58.2(8) . . . . ?
C12 C13 C14 Ru1 52.8(8) . . . . ?
C13 C14 C15 C10 7.7(13) . . . . ?
Ru1 C14 C15 C10 -51.2(7) . . . . ?
C13 C14 C15 C16 -169.6(9) . . . . ?
Ru1 C14 C15 C16 131.5(9) . . . . ?
C13 C14 C15 Ru1 58.9(8) . . . . ?
C11 C10 C15 C14 -3.0(13) . . . . ?
Ru1 C10 C15 C14 51.3(7) . . . . ?
C11 C10 C15 C16 174.2(9) . . . . ?
Ru1 C10 C15 C16 -131.5(9) . . . . ?
C11 C10 C15 Ru1 -54.4(8) . . . . ?
C14 C15 C16 C17 -161.7(10) . . . . ?
C10 C15 C16 C17 21.1(14) . . . . ?
Ru1 C15 C16 C17 -71.8(14) . . . . ?
C14 C15 C16 C18 76.8(12) . . . . ?
C10 C15 C16 C18 -100.4(12) . . . . ?
Ru1 C15 C16 C18 166.7(9) . . . . ?
N5 C1 N2 C3 0.8(11) . . . . ?
Ru1 C1 N2 C3 177.9(8) . . . . ?
N5 C1 N2 C2 -176.6(9) . . . . ?
Ru1 C1 N2 C2 0.6(15) . . . . ?
C4 C3 N2 C1 -2.0(13) . . . . ?
C4 C3 N2 C2 175.6(10) . . . . ?
C3 C4 N5 C1 -2.0(13) . . . . ?
C3 C4 N5 C6 178.0(10) . . . . ?
N2 C1 N5 C4 0.7(10) . . . . ?
Ru1 C1 N5 C4 -176.6(7) . . . . ?
N2 C1 N5 C6 -179.3(9) . . . . ?
Ru1 C1 N5 C6 3.5(13) . . . . ?
C7 C6 N5 C4 80.9(13) . . . . ?
C7 C6 N5 C1 -99.2(12) . . . . ?

_refine_diff_density_max         0.965
_refine_diff_density_min         -1.244
_refine_diff_density_rms         0.127

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1521661'
_audit_update_record             
;
2016-12-08 deposited with the CCDC.
2017-09-14 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            'C27 H31 Cl F6 N3 P Ru'
_chemical_formula_weight         679.04

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'
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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   29.1612(11)
_cell_length_b                   12.5438(5)
_cell_length_c                   16.5284(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.261(2)
_cell_angle_gamma                90
_cell_volume                     5884.7(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_F_000             2752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.738
_shelx_estimated_absorpt_T_min   0.867
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24652
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_av_R_equivalents  0.1117
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.435
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6018
_reflns_number_gt                4847
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1409P)²+20.5753P] 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         6018
_refine_ls_number_parameters     358
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.2022
_refine_ls_wR_factor_gt          0.1840
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.068
_refine_ls_shift/su_mean         0.005

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.37424(2) 0.43732(3) 0.07964(2) 0.02675(17) Uani 1 1 d . . . . .
Cl1 Cl 0.44480(4) 0.44720(11) 0.02695(8) 0.0415(3) Uani 1 1 d . . . . .
P1 P 0.31845(7) -0.06316(15) 0.20697(13) 0.0626(5) Uani 1 1 d . . . . .
F1 F 0.2747(3) 0.0095(8) 0.1750(5) 0.169(4) Uani 1 1 d . . . . .
F2 F 0.3595(4) -0.1386(10) 0.2350(6) 0.254(7) Uani 1 1 d . . . . .
F3 F 0.3216(4) -0.0722(8) 0.1157(5) 0.211(6) Uani 1 1 d . . . . .
F4 F 0.3067(3) -0.0786(5) 0.2914(4) 0.139(3) Uani 1 1 d . . . . .
F5 F 0.2855(6) -0.1574(9) 0.1834(8) 0.313(9) Uani 1 1 d . . . . .
F6 F 0.3475(4) 0.0303(9) 0.2122(11) 0.319(10) Uani 1 1 d . . . . .
C29 C 0.3424(2) 0.5477(5) -0.1098(4) 0.0560(16) Uani 1 1 d . . . . .
H29A H 0.3157 0.5534 -0.1560 0.084 Uiso 1 1 calc R U . . .
H29B H 0.3677 0.5128 -0.1274 0.084 Uiso 1 1 calc R U . . .
H29C H 0.3522 0.6178 -0.0896 0.084 Uiso 1 1 calc R U . . .
N2 N 0.42750(14) 0.5054(3) 0.2409(2) 0.0330(9) Uani 1 1 d . . . . .
N3 N 0.41573(14) 0.6494(3) 0.1711(2) 0.0342(9) Uani 1 1 d . . . . .
N4 N 0.41159(14) 0.3438(3) 0.1789(2) 0.0325(9) Uani 1 1 d . . . . .
C1 C 0.30193(16) 0.4763(5) 0.0879(3) 0.0363(11) Uani 1 1 d . . . . .
C2 C 0.2846(2) 0.5335(6) 0.1561(4) 0.0592(17) Uani 1 1 d . . . . .
H2A H 0.2826 0.4838 0.1994 0.089 Uiso 1 1 calc R U . . .
H2B H 0.2540 0.5632 0.1335 0.089 Uiso 1 1 calc R U . . .
H2C H 0.3061 0.5896 0.1785 0.089 Uiso 1 1 calc R U . . .
C3 C 0.30772(16) 0.3627(4) 0.0897(3) 0.0365(11) Uani 1 1 d . . . . .
C4 C 0.2982(2) 0.2990(6) 0.1612(4) 0.0596(17) Uani 1 1 d . . . . .
H4A H 0.3099 0.3369 0.2122 0.089 Uiso 1 1 calc R U . . .
H4B H 0.3136 0.2311 0.1636 0.089 Uiso 1 1 calc R U . . .
H4C H 0.2648 0.2882 0.1534 0.089 Uiso 1 1 calc R U . . .
C5 C 0.31949(17) 0.3093(4) 0.0187(3) 0.0391(11) Uani 1 1 d . . . . .
C6 C 0.3184(2) 0.1895(5) 0.0146(5) 0.0652(19) Uani 1 1 d . . . . .
H6A H 0.2889 0.1665 -0.0194 0.098 Uiso 1 1 calc R U . . .
H6B H 0.3221 0.1610 0.0696 0.098 Uiso 1 1 calc R U . . .
H6C H 0.3437 0.1647 -0.0089 0.098 Uiso 1 1 calc R U . . .
C7 C 0.33149(17) 0.3696(4) -0.0442(3) 0.0390(12) Uani 1 1 d . . . . .
C8 C 0.3467(2) 0.3183(6) -0.1149(4) 0.0658(19) Uani 1 1 d . . . . .
H8A H 0.3417 0.2427 -0.1135 0.099 Uiso 1 1 calc R U . . .
H8B H 0.3795 0.3323 -0.1106 0.099 Uiso 1 1 calc R U . . .
H8C H 0.3286 0.3467 -0.1664 0.099 Uiso 1 1 calc R U . . .
C9 C 0.32918(17) 0.4847(4) -0.0423(3) 0.0359(11) Uani 1 1 d . . . . .
C10 C 0.31060(17) 0.5356(4) 0.0189(3) 0.0356(11) Uani 1 1 d . . . . .
C11 C 0.2970(2) 0.6521(5) 0.0119(4) 0.0551(15) Uani 1 1 d . . . . .
H11A H 0.3155 0.6885 -0.0207 0.083 Uiso 1 1 calc R U . . .
H11B H 0.3028 0.6831 0.0664 0.083 Uiso 1 1 calc R U . . .
H11C H 0.2642 0.6586 -0.0144 0.083 Uiso 1 1 calc R U . . .
C12 C 0.40688(17) 0.5457(4) 0.1642(3) 0.0295(10) Uani 1 1 d . . . . .
C13 C 0.4481(2) 0.5861(5) 0.2947(3) 0.0415(12) Uani 1 1 d . . . . .
H13 H 0.4639 0.5789 0.3501 0.050 Uiso 1 1 calc R U . . .
C14 C 0.4407(2) 0.6754(5) 0.2506(3) 0.0427(12) Uani 1 1 d . . . . .
H14 H 0.4505 0.7434 0.2696 0.051 Uiso 1 1 calc R U . . .
C15 C 0.40572(19) 0.7263(4) 0.1007(3) 0.0411(12) Uani 1 1 d . . . . .
H15A H 0.3808 0.7743 0.1076 0.049 Uiso 1 1 calc R U . . .
H15B H 0.3947 0.6877 0.0491 0.049 Uiso 1 1 calc R U . . .
C16 C 0.44819(18) 0.7899(4) 0.0957(3) 0.0376(11) Uani 1 1 d . . . . .
C17 C 0.4818(2) 0.7496(5) 0.0575(3) 0.0448(13) Uani 1 1 d . . . . .
H17 H 0.4781 0.6816 0.0345 0.054 Uiso 1 1 calc R U . . .
C18 C 0.5209(2) 0.8096(6) 0.0532(4) 0.0604(17) Uani 1 1 d . . . . .
H18 H 0.5433 0.7815 0.0272 0.072 Uiso 1 1 calc R U . . .
C19 C 0.5271(3) 0.9095(7) 0.0866(5) 0.071(2) Uani 1 1 d . . . . .
H19 H 0.5536 0.9493 0.0838 0.085 Uiso 1 1 calc R U . . .
C20 C 0.4937(4) 0.9505(6) 0.1243(6) 0.084(3) Uani 1 1 d . . . . .
H20 H 0.4975 1.0185 0.1472 0.101 Uiso 1 1 calc R U . . .
C21 C 0.4546(3) 0.8914(5) 0.1285(4) 0.0605(16) Uani 1 1 d . . . . .
H21 H 0.4321 0.9203 0.1539 0.073 Uiso 1 1 calc R U . . .
C22 C 0.43066(16) 0.3956(4) 0.2498(3) 0.0330(10) Uani 1 1 d . . . . .
C23 C 0.41467(19) 0.2356(4) 0.1800(3) 0.0433(12) Uani 1 1 d . . . . .
H23 H 0.4024 0.1981 0.1314 0.052 Uiso 1 1 calc R U . . .
C24 C 0.4351(2) 0.1804(5) 0.2499(4) 0.0534(15) Uani 1 1 d . . . . .
H24 H 0.4363 0.1063 0.2488 0.064 Uiso 1 1 calc R U . . .
C25 C 0.4544(2) 0.2352(5) 0.3228(3) 0.0515(14) Uani 1 1 d . . . . .
H25 H 0.4686 0.1982 0.3708 0.062 Uiso 1 1 calc R U . . .
C26 C 0.45223(19) 0.3445(5) 0.3235(3) 0.0454(13) Uani 1 1 d . . . . .
H26 H 0.4647 0.3831 0.3716 0.055 Uiso 1 1 calc R 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
Ru1 C12 2.025(5) . ?
Ru1 N4 2.106(4) . ?
Ru1 C3 2.194(5) . ?
Ru1 C1 2.199(5) . ?
Ru1 C9 2.220(4) . ?
Ru1 C10 2.262(5) . ?
Ru1 C7 2.300(4) . ?
Ru1 C5 2.324(5) . ?
Ru1 Cl1 2.4144(13) . ?
P1 F6 1.438(8) . ?
P1 F5 1.516(11) . ?
P1 F3 1.536(8) . ?
P1 F4 1.523(6) . ?
P1 F2 1.513(6) . ?
P1 F1 1.558(7) . ?
C29 C9 1.489(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
N2 C12 1.369(6) . ?
N2 C22 1.386(7) . ?
N2 C13 1.389(6) . ?
N3 C12 1.325(6) . ?
N3 C14 1.387(6) . ?
N3 C15 1.488(6) . ?
N4 C22 1.343(6) . ?
N4 C23 1.360(7) . ?
C1 C3 1.434(8) . ?
C1 C10 1.432(7) . ?
C1 C2 1.518(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C5 1.458(7) . ?
C3 C4 1.505(8) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C7 1.394(8) . ?
C5 C6 1.504(8) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C9 1.445(8) . ?
C7 C8 1.489(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.406(7) . ?
C10 C11 1.511(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 C14 1.327(8) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.491(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.377(8) . ?
C16 C21 1.379(8) . ?
C17 C18 1.382(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.365(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.371(13) . ?
C19 H19 0.9300 . ?
C20 C21 1.374(10) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C26 1.393(7) . ?
C23 C24 1.361(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.389(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.372(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?

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
C12 Ru1 N4 76.04(18) . . ?
C12 Ru1 C3 121.19(19) . . ?
N4 Ru1 C3 90.67(17) . . ?
C12 Ru1 C1 96.53(19) . . ?
N4 Ru1 C1 114.05(17) . . ?
C3 Ru1 C1 38.1(2) . . ?
C12 Ru1 C9 122.27(19) . . ?
N4 Ru1 C9 161.67(18) . . ?
C3 Ru1 C9 80.41(18) . . ?
C1 Ru1 C9 67.68(18) . . ?
C12 Ru1 C10 98.53(19) . . ?
N4 Ru1 C10 150.98(18) . . ?
C3 Ru1 C10 67.45(19) . . ?
C1 Ru1 C10 37.40(19) . . ?
C9 Ru1 C10 36.54(18) . . ?
C12 Ru1 C7 159.2(2) . . ?
N4 Ru1 C7 124.44(18) . . ?
C3 Ru1 C7 66.54(19) . . ?
C1 Ru1 C7 78.77(18) . . ?
C9 Ru1 C7 37.2(2) . . ?
C10 Ru1 C7 65.44(18) . . ?
C12 Ru1 C5 158.50(19) . . ?
N4 Ru1 C5 97.70(17) . . ?
C3 Ru1 C5 37.52(19) . . ?
C1 Ru1 C5 66.87(19) . . ?
C9 Ru1 C5 65.60(19) . . ?
C10 Ru1 C5 76.83(18) . . ?
C7 Ru1 C5 35.07(19) . . ?
C12 Ru1 Cl1 84.84(14) . . ?
N4 Ru1 Cl1 88.76(12) . . ?
C3 Ru1 Cl1 152.95(14) . . ?
C1 Ru1 Cl1 156.86(14) . . ?
C9 Ru1 Cl1 91.99(13) . . ?
C10 Ru1 Cl1 119.48(14) . . ?
C7 Ru1 Cl1 91.77(14) . . ?
C5 Ru1 Cl1 115.90(14) . . ?
F6 P1 F5 168.8(8) . . ?
F6 P1 F3 87.2(9) . . ?
F5 P1 F3 82.4(8) . . ?
F6 P1 F4 107.6(9) . . ?
F5 P1 F4 82.8(7) . . ?
F3 P1 F4 165.1(7) . . ?
F6 P1 F2 94.4(8) . . ?
F5 P1 F2 90.1(8) . . ?
F3 P1 F2 91.9(5) . . ?
F4 P1 F2 88.2(4) . . ?
F6 P1 F1 88.2(6) . . ?
F5 P1 F1 87.0(8) . . ?
F3 P1 F1 86.5(5) . . ?
F4 P1 F1 92.7(4) . . ?
F2 P1 F1 176.8(8) . . ?
C9 C29 H29A 109.5 . . ?
C9 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C9 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C12 N2 C22 118.0(4) . . ?
C12 N2 C13 110.9(4) . . ?
C22 N2 C13 130.4(4) . . ?
C12 N3 C14 111.2(4) . . ?
C12 N3 C15 124.7(4) . . ?
C14 N3 C15 123.6(4) . . ?
C22 N4 C23 117.3(4) . . ?
C22 N4 Ru1 116.5(3) . . ?
C23 N4 Ru1 125.9(3) . . ?
C3 C1 C10 119.5(4) . . ?
C3 C1 C2 120.8(5) . . ?
C10 C1 C2 119.7(5) . . ?
C3 C1 Ru1 70.8(3) . . ?
C10 C1 Ru1 73.7(3) . . ?
C2 C1 Ru1 129.7(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 C5 119.2(4) . . ?
C1 C3 C4 120.2(5) . . ?
C5 C3 C4 120.5(5) . . ?
C1 C3 Ru1 71.1(3) . . ?
C5 C3 Ru1 76.1(3) . . ?
C4 C3 Ru1 127.8(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C5 C3 119.7(5) . . ?
C7 C5 C6 121.0(5) . . ?
C3 C5 C6 119.3(5) . . ?
C7 C5 Ru1 71.5(3) . . ?
C3 C5 Ru1 66.4(3) . . ?
C6 C5 Ru1 135.6(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 C9 120.4(4) . . ?
C5 C7 C8 121.5(5) . . ?
C9 C7 C8 118.2(5) . . ?
C5 C7 Ru1 73.4(3) . . ?
C9 C7 Ru1 68.3(2) . . ?
C8 C7 Ru1 131.4(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C7 119.8(4) . . ?
C10 C9 C29 120.4(5) . . ?
C7 C9 C29 119.6(5) . . ?
C10 C9 Ru1 73.4(3) . . ?
C7 C9 Ru1 74.4(3) . . ?
C29 C9 Ru1 128.5(4) . . ?
C9 C10 C1 120.3(5) . . ?
C9 C10 C11 121.4(5) . . ?
C1 C10 C11 118.2(5) . . ?
C9 C10 Ru1 70.1(3) . . ?
C1 C10 Ru1 68.9(3) . . ?
C11 C10 Ru1 137.3(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 N2 104.3(4) . . ?
N3 C12 Ru1 140.3(3) . . ?
N2 C12 Ru1 115.4(3) . . ?
C14 C13 N2 105.8(4) . . ?
C14 C13 H13 127.1 . . ?
N2 C13 H13 127.1 . . ?
C13 C14 N3 107.8(5) . . ?
C13 C14 H14 126.1 . . ?
N3 C14 H14 126.1 . . ?
N3 C15 C16 111.9(4) . . ?
N3 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
N3 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C21 118.2(5) . . ?
C17 C16 C15 121.1(5) . . ?
C21 C16 C15 120.8(5) . . ?
C16 C17 C18 120.4(6) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 120.9(7) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 119.1(7) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C21 C20 C19 120.3(7) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C16 121.2(7) . . ?
C20 C21 H21 119.4 . . ?
C16 C21 H21 119.4 . . ?
N4 C22 N2 112.6(4) . . ?
N4 C22 C26 123.6(5) . . ?
N2 C22 C26 123.8(4) . . ?
N4 C23 C24 122.3(5) . . ?
N4 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C23 C24 C25 119.7(6) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 119.5(5) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C22 117.7(5) . . ?
C25 C26 H26 121.2 . . ?
C22 C26 H26 121.2 . . ?

_refine_diff_density_max         2.595
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.311

####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1521660'
_audit_update_record             
;
2016-12-08 deposited with the CCDC.
2017-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H27 Cl N3 Ru, F6 P'
_chemical_formula_sum            'C25 H27 Cl F6 N3 P Ru'
_chemical_formula_weight         650.98
_chemical_absolute_configuration rm

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'
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                   13.3979(7)
_cell_length_b                   10.3168(5)
_cell_length_c                   19.7429(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.468(2)
_cell_angle_gamma                90
_cell_volume                     2674.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9543
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      28.22

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      1.616
_exptl_crystal_density_method    NONE
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.808
_shelx_estimated_absorpt_T_min   0.855
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            22321
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.551
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5261
_reflns_number_gt                3837
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (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)+(0.0557P)²] 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         5261
_refine_ls_number_parameters     421
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0965
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.005

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 0.3859(2) 0.9087(2) 0.08511(14) 0.0405(6) Uani 1 1 d . . . . .
C2 C 0.5508(2) 0.8426(3) 0.1146(2) 0.0618(9) Uani 1 1 d . . . . .
H2 H 0.6160 0.8232 0.1416 0.074 Uiso 1 1 calc R U . . .
C3 C 0.5210(2) 0.8285(3) 0.0467(2) 0.0632(9) Uani 1 1 d . . . . .
H3 H 0.5615 0.7968 0.0159 0.076 Uiso 1 1 calc R U . . .
C4 C 0.3604(3) 0.8615(3) -0.04114(15) 0.0591(8) Uani 1 1 d . . . . .
H4A H 0.4063 0.8732 -0.0742 0.071 Uiso 1 1 calc R U . . .
H4B H 0.3106 0.9336 -0.0483 0.071 Uiso 1 1 calc R U . . .
C5 C 0.3033(3) 0.7337(3) -0.05669(16) 0.0574(8) Uani 1 1 d . . . . .
C6 C 0.2181(3) 0.7298(4) -0.10926(19) 0.0791(11) Uani 1 1 d . . . . .
H6 H 0.1969 0.8054 -0.1356 0.095 Uiso 1 1 calc R U . . .
C7 C 0.1631(3) 0.6141(5) -0.1236(2) 0.0930(13) Uani 1 1 d . . . . .
H7 H 0.1046 0.6110 -0.1598 0.112 Uiso 1 1 calc R U . . .
C8 C 0.1941(4) 0.5060(4) -0.0853(3) 0.0944(15) Uani 1 1 d . . . . .
H8 H 0.1568 0.4276 -0.0950 0.113 Uiso 1 1 calc R U . . .
C9 C 0.2770(4) 0.5094(3) -0.0338(3) 0.0847(13) Uani 1 1 d . . . . .
H9 H 0.2971 0.4336 -0.0072 0.102 Uiso 1 1 calc R U . . .
C10 C 0.3333(3) 0.6228(3) -0.01937(18) 0.0661(9) Uani 1 1 d . . . . .
H10 H 0.3925 0.6237 0.0163 0.079 Uiso 1 1 calc R U . . .
C11 C 0.4587(2) 0.9303(3) 0.20441(15) 0.0487(7) Uani 1 1 d . . . . .
C12 C 0.5342(3) 0.9139(3) 0.26234(19) 0.0695(10) Uani 1 1 d . . . . .
H12 H 0.5973 0.8744 0.2597 0.083 Uiso 1 1 calc R U . . .
C13 C 0.5143(4) 0.9571(4) 0.3240(2) 0.0838(13) Uani 1 1 d . . . . .
H13 H 0.5639 0.9466 0.3653 0.101 Uiso 1 1 calc R U . . .
C14 C 0.4233(4) 1.0154(3) 0.32622(19) 0.0756(12) Uani 1 1 d . . . . .
H14 H 0.4098 1.0465 0.3688 0.091 Uiso 1 1 calc R U . . .
C15 C 0.3514(3) 1.0285(3) 0.26588(16) 0.0612(9) Uani 1 1 d . . . . .
H15 H 0.2882 1.0690 0.2675 0.073 Uiso 1 1 calc R U . . .
C16 C 0.1390(2) 0.9328(5) 0.1586(2) 0.0740(11) Uani 1 1 d . . . . .
H16 H 0.1430 0.9105 0.2057 0.089 Uiso 1 1 calc R U . . .
C17 C 0.1181(2) 1.0609(4) 0.1387(2) 0.0686(10) Uani 1 1 d . . . . .
H17 H 0.1056 1.1229 0.1716 0.082 Uiso 1 1 calc R U . . .
C18 C 0.1154(2) 1.0976(3) 0.0712(2) 0.0663(10) Uani 1 1 d . . . . .
C19 C 0.1336(3) 1.0039(3) 0.02405(19) 0.0609(10) Uani 1 1 d . . . . .
H19 H 0.1331 1.0274 -0.0226 0.073 Uiso 1 1 calc R U . . .
C20 C 0.1526(2) 0.8750(3) 0.04569(19) 0.0637(9) Uani 1 1 d . . . . .
H20 H 0.1646 0.8124 0.0130 0.076 Uiso 1 1 calc R U . . .
C21 C 0.1545(2) 0.8360(3) 0.1129(2) 0.0671(10) Uani 1 1 d . . . . .
C22 C 0.1825(7) 0.6893(8) 0.1270(7) 0.104(3) Uani 0.657(8) 1 d . . P A 1
H22 H 0.2086 0.6710 0.0838 0.124 Uiso 0.657(8) 1 calc R U P A 1
C23 C 0.0797(7) 0.6127(8) 0.1083(6) 0.094(3) Uani 0.657(8) 1 d . . P A 1
H23A H 0.0913 0.5218 0.1220 0.142 Uiso 0.657(8) 1 calc R U P A 1
H23B H 0.0535 0.6176 0.0583 0.142 Uiso 0.657(8) 1 calc R U P A 1
H23C H 0.0300 0.6507 0.1328 0.142 Uiso 0.657(8) 1 calc R U P A 1
C24 C 0.2608(8) 0.6560(10) 0.1704(8) 0.136(5) Uani 0.657(8) 1 d . . P A 1
H24A H 0.3219 0.6778 0.1524 0.204 Uiso 0.657(8) 1 calc R U P A 1
H24B H 0.2589 0.5624 0.1784 0.204 Uiso 0.657(8) 1 calc R U P A 1
H24C H 0.2623 0.7022 0.2139 0.204 Uiso 0.657(8) 1 calc R U P A 1
C22' C 0.1576(10) 0.7137(13) 0.1603(8) 0.058(4) Uani 0.343(8) 1 d . . P A 2
H22' H 0.1013 0.7260 0.1862 0.070 Uiso 0.343(8) 1 calc R U P A 2
C23' C 0.1200(15) 0.607(2) 0.1060(11) 0.095(7) Uani 0.343(8) 1 d . U P A 2
H23D H 0.1493 0.6220 0.0650 0.143 Uiso 0.343(8) 1 calc R U P A 2
H23E H 0.0455 0.6101 0.0930 0.143 Uiso 0.343(8) 1 calc R U P A 2
H23F H 0.1414 0.5220 0.1257 0.143 Uiso 0.343(8) 1 calc R U P A 2
C24' C 0.241(2) 0.682(2) 0.2087(8) 0.140(12) Uani 0.343(8) 1 d . . P A 2
H24D H 0.2615 0.5929 0.2009 0.209 Uiso 0.343(8) 1 calc R U P A 2
H24E H 0.2249 0.6889 0.2548 0.209 Uiso 0.343(8) 1 calc R U P A 2
H24F H 0.2969 0.7413 0.2052 0.209 Uiso 0.343(8) 1 calc R U P A 2
C26 C 0.0982(3) 1.2372(4) 0.0475(4) 0.142(3) Uani 1 1 d . . . . .
H26A H 0.0252 1.2522 0.0309 0.213 Uiso 1 1 calc R U . . .
H26B H 0.1347 1.2541 0.0101 0.213 Uiso 1 1 calc R U . . .
H26C H 0.1236 1.2954 0.0864 0.213 Uiso 1 1 calc R U . . .
N1 N 0.46748(16) 0.8912(2) 0.13795(12) 0.0457(6) Uani 1 1 d . . . . .
N2 N 0.41979(18) 0.8687(2) 0.02862(12) 0.0489(6) Uani 1 1 d . . . . .
N3 N 0.3687(2) 0.9852(2) 0.20510(13) 0.0464(6) Uani 1 1 d . . . . .
F1 F 0.0764(7) 1.2627(9) -0.2225(4) 0.171(5) Uani 0.657(8) 1 d . . P A 1
F2 F 0.1969(7) 1.1588(7) -0.2591(5) 0.159(5) Uani 0.657(8) 1 d . . P A 1
F3 F 0.2210(6) 1.0359(5) -0.1710(4) 0.137(4) Uani 0.657(8) 1 d . . P A 1
F4 F 0.2235(4) 1.2471(8) -0.1560(8) 0.173(5) Uani 0.657(8) 1 d . . P A 1
F5 F 0.0898(5) 1.1429(8) -0.1344(2) 0.136(3) Uani 0.657(8) 1 d . . P A 1
F6 F 0.0687(5) 1.0413(12) -0.2346(5) 0.152(4) Uani 0.657(8) 1 d . . P A 1
F1' F 0.2100(8) 1.1487(16) -0.1198(4) 0.120(4) Uani 0.343(8) 1 d . . P A 2
F2' F 0.0981(11) 1.0135(10) -0.1735(14) 0.182(8) Uani 0.343(8) 1 d . . P A 2
F3' F 0.1981(12) 1.2571(13) -0.2034(7) 0.162(10) Uani 0.343(8) 1 d . . P A 2
F4' F 0.0613(7) 1.2155(19) -0.1742(18) 0.227(12) Uani 0.343(8) 1 d . . P A 2
F5' F 0.0857(15) 1.1340(19) -0.2653(8) 0.205(10) Uani 0.343(8) 1 d . . P A 2
F6' F 0.2307(9) 1.070(3) -0.2157(16) 0.237(13) Uani 0.343(8) 1 d . . P A 2
P1 P 0.14445(6) 1.14304(9) -0.19621(5) 0.0647(3) Uani 1 1 d . . . . .
Cl1 Cl 0.35315(6) 1.19278(7) 0.09533(4) 0.0526(2) Uani 1 1 d . . . . .
Ru1 Ru 0.26410(2) 0.99607(2) 0.11102(2) 0.03728(10) 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
C1 N2 1.350(3) . ?
C1 N1 1.365(3) . ?
C1 Ru1 2.017(3) . ?
C2 C3 1.327(5) . ?
C2 N1 1.384(4) . ?
C2 H2 0.9500 . ?
C3 N2 1.395(4) . ?
C3 H3 0.9500 . ?
C4 N2 1.449(4) . ?
C4 C5 1.525(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.377(4) . ?
C5 C6 1.382(5) . ?
C6 C7 1.402(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.365(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.349(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 N3 1.336(4) . ?
C11 C12 1.378(4) . ?
C11 N1 1.400(4) . ?
C12 C13 1.371(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.367(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(5) . ?
C14 H14 0.9500 . ?
C15 N3 1.343(4) . ?
C15 H15 0.9500 . ?
C16 C21 1.388(6) . ?
C16 C17 1.390(6) . ?
C16 Ru1 2.178(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(5) . ?
C17 Ru1 2.236(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.396(5) . ?
C18 C26 1.517(5) . ?
C18 Ru1 2.249(3) . ?
C19 C20 1.405(5) . ?
C19 Ru1 2.195(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(5) . ?
C20 Ru1 2.165(3) . ?
C20 H20 0.9500 . ?
C21 C22' 1.566(13) . ?
C21 C22 1.571(9) . ?
C21 Ru1 2.215(3) . ?
C22 C24 1.262(13) . ?
C22 C23 1.567(12) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22' C24' 1.36(3) . ?
C22' C23' 1.55(3) . ?
C22' H22' 1.0000 . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 0.9800 . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N3 Ru1 2.095(2) . ?
F1 P1 1.561(5) . ?
F2 P1 1.552(5) . ?
F3 P1 1.523(5) . ?
F4 P1 1.604(6) . ?
F5 P1 1.543(5) . ?
F6 P1 1.549(6) . ?
F1' P1 1.588(8) . ?
F2' P1 1.576(10) . ?
F3' P1 1.400(8) . ?
F4' P1 1.478(11) . ?
F5' P1 1.435(10) . ?
F6' P1 1.491(12) . ?
Cl1 Ru1 2.4051(7) . ?

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 N1 103.9(2) . . ?
N2 C1 Ru1 140.2(2) . . ?
N1 C1 Ru1 115.52(19) . . ?
C3 C2 N1 106.0(3) . . ?
C3 C2 H2 127.0 . . ?
N1 C2 H2 127.0 . . ?
C2 C3 N2 107.9(3) . . ?
C2 C3 H3 126.0 . . ?
N2 C3 H3 126.0 . . ?
N2 C4 C5 113.2(2) . . ?
N2 C4 H4A 108.9 . . ?
C5 C4 H4A 108.9 . . ?
N2 C4 H4B 108.9 . . ?
C5 C4 H4B 108.9 . . ?
H4A C4 H4B 107.8 . . ?
C10 C5 C6 119.1(3) . . ?
C10 C5 C4 122.0(3) . . ?
C6 C5 C4 118.8(3) . . ?
C5 C6 C7 119.9(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 119.6(4) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C9 C8 C7 120.7(4) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 120.5(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C5 C10 C9 120.1(4) . . ?
C5 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
N3 C11 C12 124.0(3) . . ?
N3 C11 N1 112.1(2) . . ?
C12 C11 N1 123.9(3) . . ?
C13 C12 C11 117.2(4) . . ?
C13 C12 H12 121.4 . . ?
C11 C12 H12 121.4 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.3(4) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N3 C15 C14 121.5(4) . . ?
N3 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C21 C16 C17 123.2(3) . . ?
C21 C16 Ru1 73.1(2) . . ?
C17 C16 Ru1 73.92(19) . . ?
C21 C16 H16 118.4 . . ?
C17 C16 H16 118.4 . . ?
Ru1 C16 H16 126.7 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 Ru1 72.6(2) . . ?
C16 C17 Ru1 69.38(18) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
Ru1 C17 H17 130.5 . . ?
C17 C18 C19 118.7(3) . . ?
C17 C18 C26 122.1(4) . . ?
C19 C18 C26 119.2(4) . . ?
C17 C18 Ru1 71.55(18) . . ?
C19 C18 Ru1 69.60(18) . . ?
C26 C18 Ru1 128.3(2) . . ?
C18 C19 C20 119.8(3) . . ?
C18 C19 Ru1 73.81(19) . . ?
C20 C19 Ru1 70.06(17) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
Ru1 C19 H19 128.2 . . ?
C21 C20 C19 122.3(3) . . ?
C21 C20 Ru1 73.57(19) . . ?
C19 C20 Ru1 72.36(18) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
Ru1 C20 H20 127.4 . . ?
C20 C21 C16 116.0(3) . . ?
C20 C21 C22' 143.2(7) . . ?
C16 C21 C22' 100.4(6) . . ?
C20 C21 C22 114.0(6) . . ?
C16 C21 C22 129.8(6) . . ?
C20 C21 Ru1 69.65(17) . . ?
C16 C21 Ru1 70.12(19) . . ?
C22' C21 Ru1 132.2(5) . . ?
C22 C21 Ru1 125.8(4) . . ?
C24 C22 C23 126.5(8) . . ?
C24 C22 C21 121.2(9) . . ?
C23 C22 C21 106.0(6) . . ?
C24 C22 H22 98.2 . . ?
C23 C22 H22 98.2 . . ?
C21 C22 H22 98.3 . . ?
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 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C24' C22' C23' 115.1(15) . . ?
C24' C22' C21 122.3(15) . . ?
C23' C22' C21 101.1(12) . . ?
C24' C22' H22' 105.7 . . ?
C23' C22' H22' 105.7 . . ?
C21 C22' H22' 105.7 . . ?
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 . . ?
C22' C24' H24D 109.5 . . ?
C22' C24' H24E 109.4 . . ?
H24D C24' H24E 109.5 . . ?
C22' C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C18 C26 H26A 109.5 . . ?
C18 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C18 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C1 N1 C2 111.7(3) . . ?
C1 N1 C11 118.3(2) . . ?
C2 N1 C11 129.8(3) . . ?
C1 N2 C3 110.4(3) . . ?
C1 N2 C4 126.1(3) . . ?
C3 N2 C4 123.4(3) . . ?
C11 N3 C15 117.8(3) . . ?
C11 N3 Ru1 117.4(2) . . ?
C15 N3 Ru1 124.8(2) . . ?
F3' P1 F5' 98.9(10) . . ?
F3' P1 F4' 92.1(11) . . ?
F5' P1 F4' 90.5(14) . . ?
F3' P1 F6' 87.6(13) . . ?
F5' P1 F6' 91.7(13) . . ?
F4' P1 F6' 177.8(15) . . ?
F3 P1 F5 97.8(5) . . ?
F3 P1 F6 90.1(5) . . ?
F5 P1 F6 91.1(4) . . ?
F3 P1 F2 87.4(4) . . ?
F5 P1 F2 173.9(4) . . ?
F6 P1 F2 92.1(5) . . ?
F3 P1 F1 173.6(5) . . ?
F5 P1 F1 85.8(3) . . ?
F6 P1 F1 95.2(6) . . ?
F2 P1 F1 88.8(3) . . ?
F3' P1 F2' 168.6(11) . . ?
F5' P1 F2' 92.4(9) . . ?
F4' P1 F2' 89.0(11) . . ?
F6' P1 F2' 90.9(14) . . ?
F3' P1 F1' 82.4(6) . . ?
F5' P1 F1' 178.3(10) . . ?
F4' P1 F1' 90.5(12) . . ?
F6' P1 F1' 87.3(10) . . ?
F2' P1 F1' 86.3(12) . . ?
F3 P1 F4 89.3(4) . . ?
F5 P1 F4 88.8(5) . . ?
F6 P1 F4 179.4(8) . . ?
F2 P1 F4 88.1(6) . . ?
F1 P1 F4 85.4(5) . . ?
C1 Ru1 N3 76.65(11) . . ?
C1 Ru1 C20 95.06(12) . . ?
N3 Ru1 C20 139.26(12) . . ?
C1 Ru1 C16 134.93(15) . . ?
N3 Ru1 C16 92.16(12) . . ?
C20 Ru1 C16 65.50(15) . . ?
C1 Ru1 C19 112.14(13) . . ?
N3 Ru1 C19 169.60(12) . . ?
C20 Ru1 C19 37.58(12) . . ?
C16 Ru1 C19 77.70(14) . . ?
C1 Ru1 C21 104.12(12) . . ?
N3 Ru1 C21 105.89(12) . . ?
C20 Ru1 C21 36.78(14) . . ?
C16 Ru1 C21 36.83(15) . . ?
C19 Ru1 C21 67.24(13) . . ?
C1 Ru1 C17 170.73(13) . . ?
N3 Ru1 C17 105.21(13) . . ?
C20 Ru1 C17 77.55(13) . . ?
C16 Ru1 C17 36.70(16) . . ?
C19 Ru1 C17 65.20(15) . . ?
C21 Ru1 C17 66.62(14) . . ?
C1 Ru1 C18 145.51(14) . . ?
N3 Ru1 C18 136.39(13) . . ?
C20 Ru1 C18 66.57(13) . . ?
C16 Ru1 C18 65.56(15) . . ?
C19 Ru1 C18 36.59(13) . . ?
C21 Ru1 C18 78.98(12) . . ?
C17 Ru1 C18 35.82(14) . . ?
C1 Ru1 Cl1 84.11(7) . . ?
N3 Ru1 Cl1 84.14(7) . . ?
C20 Ru1 Cl1 135.33(11) . . ?
C16 Ru1 Cl1 138.79(14) . . ?
C19 Ru1 Cl1 101.91(9) . . ?
C21 Ru1 Cl1 168.15(9) . . ?
C17 Ru1 Cl1 105.06(11) . . ?
C18 Ru1 Cl1 89.40(9) . . ?

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
C2 H2 F3 0.95 2.59 3.287(8) 130.4 3_675
C2 H2 F4 0.95 2.23 3.112(7) 153.5 3_675
C2 H2 F1' 0.95 2.47 3.187(11) 132.2 3_675
C2 H2 F6' 0.95 2.52 3.322(15) 141.7 3_675
C3 H3 Cl1 0.95 2.67 3.555(4) 154.7 3_675
C15 H15 F3' 0.95 2.30 3.159(10) 150.2 4_586

_refine_diff_density_max         0.458
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.123

_shelxl_version_number           2014-3

