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

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1484099'
_audit_update_record             
;
2016-06-08 deposited with the CCDC.
2016-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H32 B Cl F4 N4 Ru'
_chemical_formula_weight         671.92

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'
B B 0.0013 0.0007 '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'
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                   15.9526(5)
_cell_length_b                   7.7424(3)
_cell_length_c                   24.6748(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.237(4)
_cell_angle_gamma                90
_cell_volume                     2926.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5450
_cell_measurement_theta_min      3.323
_cell_measurement_theta_max      28.636

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.680
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  EOS,Gemini
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15161
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.323
_diffrn_reflns_theta_max         28.636
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6712
_reflns_number_gt                5450
_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-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)+(0.0394P)²+1.9795P] 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         6712
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1013
_refine_ls_wR_factor_gt          0.0932
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_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
N2 N 0.23653(15) -0.0267(3) 0.14672(11) 0.0380(6) Uani 1 1 d . . . . .
N1 N 0.17917(15) -0.0736(3) 0.23522(11) 0.0405(6) Uani 1 1 d . . . . .
N3 N 0.18683(17) -0.0876(4) 0.05625(11) 0.0467(6) Uani 1 1 d . . . . .
C22 C 0.25754(19) -0.0235(4) 0.09812(14) 0.0416(7) Uani 1 1 d . . . . .
C23 C 0.34017(19) 0.0295(4) 0.08922(14) 0.0445(7) Uani 1 1 d . . . . .
C28 C 0.4195(2) -0.0261(4) 0.12604(14) 0.0458(7) Uani 1 1 d . . . . .
H14 H 0.4188 -0.0992 0.1558 0.055 Uiso 1 1 calc R U . . .
C17 C 0.12056(19) -0.1324(4) 0.08054(14) 0.0449(7) Uani 1 1 d . . . . .
C24 C 0.3448(2) 0.1384(5) 0.04540(14) 0.0509(8) Uani 1 1 d . . . . .
H18 H 0.2933 0.1780 0.0205 0.061 Uiso 1 1 calc R U . . .
C11 C 0.1604(2) -0.1084(5) 0.28361(16) 0.0549(9) Uani 1 1 d . . . . .
H1 H 0.2002 -0.0764 0.3175 0.066 Uiso 1 1 calc R U . . .
C15 C 0.12226(18) -0.1243(4) 0.18559(13) 0.0407(7) Uani 1 1 d . . . . .
C21 C 0.1797(3) -0.1172(6) -0.00012(16) 0.0684(11) Uani 1 1 d . . . . .
H11 H 0.2247 -0.0876 -0.0156 0.082 Uiso 1 1 calc R U . . .
C16 C 0.15342(17) -0.0953(4) 0.13733(13) 0.0395(7) Uani 1 1 d . . . . .
N4 N 0.58133(18) 0.1876(4) 0.06780(13) 0.0556(7) Uani 1 1 d . . . . .
C27 C 0.4981(2) 0.0253(4) 0.11898(14) 0.0470(8) Uani 1 1 d . . . . .
H15 H 0.5494 -0.0128 0.1444 0.056 Uiso 1 1 calc R U . . .
C1 C 0.4039(2) 0.1447(4) 0.30164(15) 0.0501(8) Uani 1 1 d . . . . .
C26 C 0.5033(2) 0.1340(4) 0.07435(14) 0.0456(7) Uani 1 1 d . . . . .
C4 C 0.2767(2) 0.3318(4) 0.21559(16) 0.0493(8) Uani 1 1 d . . . . .
C2 C 0.3246(2) 0.1974(4) 0.30975(15) 0.0536(9) Uani 1 1 d . . . . .
H25 H 0.3071 0.1492 0.3417 0.064 Uiso 1 1 calc R U . . .
C25 C 0.4227(2) 0.1895(5) 0.03760(15) 0.0534(9) Uani 1 1 d . . . . .
H17 H 0.4228 0.2620 0.0076 0.064 Uiso 1 1 calc R U . . .
C5 C 0.3582(2) 0.2776(4) 0.20770(15) 0.0474(8) Uani 1 1 d . . . . .
H22 H 0.3660 0.2842 0.1697 0.057 Uiso 1 1 calc R U . . .
C6 C 0.41964(19) 0.1857(4) 0.24932(15) 0.0486(8) Uani 1 1 d . . . . .
H21 H 0.4689 0.1310 0.2396 0.058 Uiso 1 1 calc R U . . .
C18 C 0.0431(2) -0.2066(5) 0.04501(16) 0.0602(10) Uani 1 1 d . . . . .
H8 H -0.0030 -0.2351 0.0595 0.072 Uiso 1 1 calc R U . . .
C7 C 0.4686(3) 0.0414(5) 0.34560(17) 0.0728(12) Uani 1 1 d . . . . .
H27A H 0.5189 0.0173 0.3327 0.109 Uiso 1 1 calc R U . . .
H27B H 0.4422 -0.0653 0.3520 0.109 Uiso 1 1 calc R U . . .
H27C H 0.4860 0.1060 0.3801 0.109 Uiso 1 1 calc R U . . .
C3 C 0.2619(2) 0.2867(4) 0.26760(16) 0.0540(9) Uani 1 1 d . . . . .
H24 H 0.2028 0.2996 0.2717 0.065 Uiso 1 1 calc R U . . .
C9 C 0.2091(2) 0.4343(5) 0.17086(19) 0.0684(12) Uani 1 1 d . . . . .
H29 H 0.2086 0.5503 0.1867 0.082 Uiso 1 1 calc R U . . .
C14 C 0.0438(2) -0.2028(5) 0.18519(17) 0.0577(9) Uani 1 1 d . . . . .
H4 H 0.0039 -0.2324 0.1512 0.069 Uiso 1 1 calc R U . . .
C12 C 0.0848(3) -0.1895(6) 0.28515(18) 0.0697(11) Uani 1 1 d . . . . .
H2 H 0.0735 -0.2125 0.3194 0.084 Uiso 1 1 calc R U . . .
C13 C 0.0258(3) -0.2362(6) 0.23510(19) 0.0739(12) Uani 1 1 d . . . . .
H3 H -0.0261 -0.2904 0.2352 0.089 Uiso 1 1 calc R U . . .
C30 C 0.5854(3) 0.2839(5) 0.01848(18) 0.0674(11) Uani 1 1 d . . . . .
H20A H 0.6452 0.3104 0.0210 0.101 Uiso 1 1 calc R U . . .
H20B H 0.5529 0.3892 0.0164 0.101 Uiso 1 1 calc R U . . .
H20C H 0.5609 0.2160 -0.0147 0.101 Uiso 1 1 calc R U . . .
C29 C 0.6629(2) 0.1220(6) 0.10415(17) 0.0719(11) Uani 1 1 d . . . . .
H19A H 0.7108 0.1732 0.0936 0.108 Uiso 1 1 calc R U . . .
H19B H 0.6647 -0.0012 0.1002 0.108 Uiso 1 1 calc R U . . .
H19C H 0.6670 0.1505 0.1427 0.108 Uiso 1 1 calc R U . . .
C19 C 0.0369(3) -0.2352(6) -0.00941(19) 0.0827(14) Uani 1 1 d . . . . .
H9 H -0.0134 -0.2854 -0.0326 0.099 Uiso 1 1 calc R U . . .
C20 C 0.1055(3) -0.1904(7) -0.03201(18) 0.0877(15) Uani 1 1 d . . . . .
H10 H 0.0997 -0.2117 -0.0700 0.105 Uiso 1 1 calc R U . . .
C8 C 0.1170(3) 0.3645(6) 0.1614(2) 0.105(2) Uani 1 1 d . . . . .
H30A H 0.1048 0.3511 0.1972 0.157 Uiso 1 1 calc R U . . .
H30B H 0.1122 0.2546 0.1428 0.157 Uiso 1 1 calc R U . . .
H30C H 0.0759 0.4439 0.1384 0.157 Uiso 1 1 calc R U . . .
C10 C 0.2323(4) 0.4587(7) 0.1168(2) 0.110(2) Uani 1 1 d . . . . .
H28A H 0.1872 0.5239 0.0910 0.165 Uiso 1 1 calc R U . . .
H28B H 0.2379 0.3480 0.1007 0.165 Uiso 1 1 calc R U . . .
H28C H 0.2866 0.5199 0.1241 0.165 Uiso 1 1 calc R U . . .
F1 F 0.1052(2) 0.0416(4) 0.39228(14) 0.1185(11) Uani 1 1 d . . . . .
B1 B 0.1761(3) 0.1417(8) 0.4168(2) 0.0773(15) Uani 1 1 d . . . . .
F4 F 0.2515(2) 0.0657(7) 0.42361(15) 0.169(2) Uani 1 1 d . . . . .
F3 F 0.1628(2) 0.1956(6) 0.46549(16) 0.1609(19) Uani 1 1 d . . . . .
F2 F 0.1707(2) 0.2711(6) 0.3797(2) 0.190(2) Uani 1 1 d . . . . .
Ru1 Ru 0.29443(2) 0.04965(3) 0.23022(2) 0.03557(9) Uani 1 1 d . . . . .
Cl1 Cl 0.35553(5) -0.23633(10) 0.24450(4) 0.0477(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
N2 C22 1.333(4) . ?
N2 C16 1.386(4) . ?
N2 Ru1 2.094(2) . ?
N1 C11 1.337(4) . ?
N1 C15 1.362(4) . ?
N1 Ru1 2.105(2) . ?
N3 C21 1.383(4) . ?
N3 C22 1.391(4) . ?
N3 C17 1.397(4) . ?
C22 C23 1.455(4) . ?
C23 C24 1.390(5) . ?
C23 C28 1.404(4) . ?
C28 C27 1.372(4) . ?
C17 C16 1.382(4) . ?
C17 C18 1.421(4) . ?
C24 C25 1.367(5) . ?
C11 C12 1.370(5) . ?
C15 C14 1.388(4) . ?
C15 C16 1.431(4) . ?
C21 C20 1.349(6) . ?
N4 C26 1.364(4) . ?
N4 C30 1.444(5) . ?
N4 C29 1.450(5) . ?
C27 C26 1.407(5) . ?
C1 C2 1.395(5) . ?
C1 C6 1.418(5) . ?
C1 C7 1.502(5) . ?
C1 Ru1 2.231(3) . ?
C26 C25 1.417(4) . ?
C4 C3 1.412(5) . ?
C4 C5 1.430(5) . ?
C4 C9 1.531(5) . ?
C4 Ru1 2.219(3) . ?
C2 C3 1.407(5) . ?
C2 Ru1 2.205(3) . ?
C5 C6 1.400(4) . ?
C5 Ru1 2.185(3) . ?
C6 Ru1 2.190(3) . ?
C18 C19 1.337(6) . ?
C3 Ru1 2.181(3) . ?
C9 C10 1.492(7) . ?
C9 C8 1.521(6) . ?
C14 C13 1.365(5) . ?
C12 C13 1.375(5) . ?
C19 C20 1.404(6) . ?
F1 B1 1.365(6) . ?
B1 F4 1.308(6) . ?
B1 F3 1.343(6) . ?
B1 F2 1.343(7) . ?
Ru1 Cl1 2.4052(8) . ?

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
C22 N2 C16 109.0(2) . . ?
C22 N2 Ru1 136.7(2) . . ?
C16 N2 Ru1 114.3(2) . . ?
C11 N1 C15 119.0(3) . . ?
C11 N1 Ru1 124.1(2) . . ?
C15 N1 Ru1 116.8(2) . . ?
C21 N3 C22 128.9(3) . . ?
C21 N3 C17 122.1(3) . . ?
C22 N3 C17 108.9(3) . . ?
N2 C22 N3 107.8(3) . . ?
N2 C22 C23 127.4(3) . . ?
N3 C22 C23 124.7(3) . . ?
C24 C23 C28 117.0(3) . . ?
C24 C23 C22 122.5(3) . . ?
C28 C23 C22 120.5(3) . . ?
C27 C28 C23 121.3(3) . . ?
C16 C17 N3 105.4(3) . . ?
C16 C17 C18 136.7(3) . . ?
N3 C17 C18 117.9(3) . . ?
C25 C24 C23 122.2(3) . . ?
N1 C11 C12 122.4(3) . . ?
N1 C15 C14 120.3(3) . . ?
N1 C15 C16 113.8(3) . . ?
C14 C15 C16 125.8(3) . . ?
C20 C21 N3 117.9(4) . . ?
C17 C16 N2 108.9(3) . . ?
C17 C16 C15 133.6(3) . . ?
N2 C16 C15 117.4(3) . . ?
C26 N4 C30 121.0(3) . . ?
C26 N4 C29 120.7(3) . . ?
C30 N4 C29 117.3(3) . . ?
C28 C27 C26 121.9(3) . . ?
C2 C1 C6 117.6(3) . . ?
C2 C1 C7 121.3(4) . . ?
C6 C1 C7 121.0(3) . . ?
C2 C1 Ru1 70.67(18) . . ?
C6 C1 Ru1 69.73(17) . . ?
C7 C1 Ru1 128.5(2) . . ?
N4 C26 C27 122.0(3) . . ?
N4 C26 C25 121.8(3) . . ?
C27 C26 C25 116.1(3) . . ?
C3 C4 C5 116.2(3) . . ?
C3 C4 C9 121.3(3) . . ?
C5 C4 C9 122.5(4) . . ?
C3 C4 Ru1 69.84(19) . . ?
C5 C4 Ru1 69.75(18) . . ?
C9 C4 Ru1 131.3(2) . . ?
C1 C2 C3 121.6(4) . . ?
C1 C2 Ru1 72.66(19) . . ?
C3 C2 Ru1 70.38(19) . . ?
C24 C25 C26 121.3(3) . . ?
C6 C5 C4 121.8(3) . . ?
C6 C5 Ru1 71.53(18) . . ?
C4 C5 Ru1 72.36(19) . . ?
C5 C6 C1 121.0(3) . . ?
C5 C6 Ru1 71.15(17) . . ?
C1 C6 Ru1 72.85(17) . . ?
C19 C18 C17 119.6(4) . . ?
C2 C3 C4 121.9(3) . . ?
C2 C3 Ru1 72.2(2) . . ?
C4 C3 Ru1 72.74(19) . . ?
C10 C9 C8 112.2(4) . . ?
C10 C9 C4 114.2(4) . . ?
C8 C9 C4 112.4(4) . . ?
C13 C14 C15 119.5(3) . . ?
C11 C12 C13 118.8(4) . . ?
C14 C13 C12 119.8(3) . . ?
C18 C19 C20 120.7(4) . . ?
C21 C20 C19 121.8(4) . . ?
F4 B1 F3 113.3(4) . . ?
F4 B1 F2 107.7(5) . . ?
F3 B1 F2 112.4(6) . . ?
F4 B1 F1 114.8(5) . . ?
F3 B1 F1 104.8(5) . . ?
F2 B1 F1 103.5(4) . . ?
N2 Ru1 N1 77.15(10) . . ?
N2 Ru1 C3 124.20(12) . . ?
N1 Ru1 C3 92.37(11) . . ?
N2 Ru1 C5 94.96(11) . . ?
N1 Ru1 C5 148.99(11) . . ?
C3 Ru1 C5 67.08(14) . . ?
N2 Ru1 C6 118.20(12) . . ?
N1 Ru1 C6 164.65(12) . . ?
C3 Ru1 C6 79.34(13) . . ?
C5 Ru1 C6 37.33(12) . . ?
N2 Ru1 C2 161.56(12) . . ?
N1 Ru1 C2 99.19(12) . . ?
C3 Ru1 C2 37.41(13) . . ?
C5 Ru1 C2 78.81(13) . . ?
C6 Ru1 C2 66.42(13) . . ?
N2 Ru1 C4 96.71(11) . . ?
N1 Ru1 C4 112.44(11) . . ?
C3 Ru1 C4 37.42(13) . . ?
C5 Ru1 C4 37.89(12) . . ?
C6 Ru1 C4 68.21(11) . . ?
C2 Ru1 C4 67.69(13) . . ?
N2 Ru1 C1 154.58(12) . . ?
N1 Ru1 C1 127.35(12) . . ?
C3 Ru1 C1 67.33(13) . . ?
C5 Ru1 C1 67.49(13) . . ?
C6 Ru1 C1 37.42(13) . . ?
C2 Ru1 C1 36.67(13) . . ?
C4 Ru1 C1 80.78(12) . . ?
N2 Ru1 Cl1 86.18(7) . . ?
N1 Ru1 Cl1 84.20(7) . . ?
C3 Ru1 Cl1 147.93(11) . . ?
C5 Ru1 Cl1 125.63(9) . . ?
C6 Ru1 Cl1 95.93(9) . . ?
C2 Ru1 Cl1 111.62(10) . . ?
C4 Ru1 Cl1 163.34(9) . . ?
C1 Ru1 Cl1 89.57(9) . . ?

_refine_diff_density_max         0.701
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.067

_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
_database_code_depnum_ccdc_archive 'CCDC 1484100'
_audit_update_record             
;
2016-06-08 deposited with the CCDC.
2016-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H36 B Cl F4 N4 Ru'
_chemical_formula_weight         796.06

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'
B B 0.0013 0.0007 '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'
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                   12.4248(3)
_cell_length_b                   11.9615(4)
_cell_length_c                   24.8642(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.198(2)
_cell_angle_gamma                90
_cell_volume                     3666.18(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6384
_cell_measurement_theta_min      3.278
_cell_measurement_theta_max      28.609

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.28
_exptl_absorpt_coefficient_mu    0.556
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  EOS,Gemini
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16839
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.278
_diffrn_reflns_theta_max         28.609
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8376
_reflns_number_gt                6384
_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-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)+(0.0828P)²+3.2402P] 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         8376
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1623
_refine_ls_wR_factor_gt          0.1437
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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
C2 C 0.8448(3) 0.9164(4) 0.10131(17) 0.0504(9) Uani 1 1 d . . . . .
H31 H 0.8320 0.9422 0.0636 0.061 Uiso 1 1 calc R U . . .
F3 F 0.2352(4) 0.4729(3) 0.17919(17) 0.1228(14) Uani 1 1 d . . . . .
F2 F 0.2206(4) 0.4180(4) 0.09130(16) 0.1306(15) Uani 1 1 d . . . . .
C3 C 0.8460(3) 0.7991(4) 0.11167(19) 0.0557(10) Uani 1 1 d . . . . .
H32 H 0.8370 0.7472 0.0810 0.067 Uiso 1 1 calc R U . . .
C1 C 0.8369(3) 0.9938(4) 0.14263(18) 0.0557(10) Uani 1 1 d . . . . .
F4 F 0.2067(4) 0.2937(3) 0.15921(18) 0.1345(17) Uani 1 1 d . . . . .
C5 C 0.8360(3) 0.8377(5) 0.20655(19) 0.0667(13) Uani 1 1 d . . . . .
H34 H 0.8179 0.8115 0.2417 0.080 Uiso 1 1 calc R U . . .
C4 C 0.8438(3) 0.7567(4) 0.1650(2) 0.0655(13) Uani 1 1 d . . . . .
F1 F 0.3520(7) 0.3706(6) 0.1436(3) 0.204(3) Uani 1 1 d . . . . .
C6 C 0.8307(4) 0.9504(5) 0.19602(19) 0.0690(14) Uani 1 1 d . . . . .
H35 H 0.8092 1.0009 0.2238 0.083 Uiso 1 1 calc R U . . .
C9 C 0.8465(5) 0.6345(5) 0.1799(3) 0.0867(18) Uani 1 1 d . . . . .
H39 H 0.7939 0.6239 0.2057 0.104 Uiso 1 1 calc R U . . .
C7 C 0.8283(6) 1.1180(5) 0.1303(3) 0.099(2) Uani 1 1 d . . . . .
H37A H 0.8242 1.1587 0.1633 0.149 Uiso 1 1 calc R U . . .
H37B H 0.7642 1.1321 0.1054 0.149 Uiso 1 1 calc R U . . .
H37C H 0.8910 1.1419 0.1144 0.149 Uiso 1 1 calc R U . . .
C8 C 0.8108(6) 0.5641(6) 0.1327(3) 0.115(2) Uani 1 1 d . . . . .
H40A H 0.8126 0.4870 0.1436 0.173 Uiso 1 1 calc R U . . .
H40B H 0.8584 0.5750 0.1056 0.173 Uiso 1 1 calc R U . . .
H40C H 0.7382 0.5842 0.1182 0.173 Uiso 1 1 calc R U . . .
C10 C 0.9580(7) 0.6049(7) 0.2096(4) 0.157(4) Uani 1 1 d . . . . .
H38A H 0.9742 0.6532 0.2404 0.235 Uiso 1 1 calc R U . . .
H38B H 1.0120 0.6143 0.1856 0.235 Uiso 1 1 calc R U . . .
H38C H 0.9578 0.5286 0.2216 0.235 Uiso 1 1 calc R U . . .
Ru1 Ru 0.70381(2) 0.86584(3) 0.14171(2) 0.04207(12) Uani 1 1 d . . . . .
Cl1 Cl 0.57425(8) 1.01390(10) 0.14202(4) 0.0554(3) Uani 1 1 d . . . . .
N1 N 0.5963(2) 0.7685(3) 0.18077(12) 0.0460(7) Uani 1 1 d . . . . .
N2 N 0.5987(2) 0.7978(3) 0.07737(11) 0.0394(6) Uani 1 1 d . . . . .
C23 C 0.6403(3) 0.8837(3) -0.00921(14) 0.0409(8) Uani 1 1 d . . . . .
C26 C 0.7448(3) 1.0352(3) -0.07012(15) 0.0461(8) Uani 1 1 d . . . . .
C14 C 0.4567(4) 0.6303(4) 0.17258(17) 0.0529(10) Uani 1 1 d . . . . .
H4 H 0.4087 0.5851 0.1506 0.064 Uiso 1 1 calc R U . . .
C29 C 0.7818(3) 1.1192(3) -0.15593(16) 0.0449(8) Uani 1 1 d . . . . .
N3 N 0.5077(3) 0.7314(3) 0.00333(12) 0.0469(7) Uani 1 1 d . . . . .
N4 N 0.8011(3) 1.1130(3) -0.09891(13) 0.0537(9) Uani 1 1 d . . . . .
C15 C 0.5250(3) 0.7033(3) 0.14982(14) 0.0440(8) Uani 1 1 d . . . . .
C17 C 0.4693(3) 0.6752(3) 0.04655(15) 0.0459(8) Uani 1 1 d . . . . .
C28 C 0.6881(4) 0.8481(3) -0.05407(16) 0.0491(9) Uani 1 1 d . . . . .
H14 H 0.6856 0.7729 -0.0636 0.059 Uiso 1 1 calc R U . . .
C27 C 0.7391(3) 0.9234(3) -0.08441(15) 0.0499(9) Uani 1 1 d . . . . .
H15 H 0.7697 0.8989 -0.1146 0.060 Uiso 1 1 calc R U . . .
C35 C 0.8723(3) 1.1879(3) -0.06869(16) 0.0474(9) Uani 1 1 d . . . . .
C22 C 0.5859(3) 0.8059(3) 0.02363(14) 0.0407(8) Uani 1 1 d . . . . .
C24 C 0.6449(3) 0.9966(3) 0.00464(15) 0.0456(8) Uani 1 1 d . . . . .
H18 H 0.6132 1.0216 0.0344 0.055 Uiso 1 1 calc R U . . .
C16 C 0.5275(3) 0.7190(3) 0.09226(14) 0.0404(8) Uani 1 1 d . . . . .
C13 C 0.4610(4) 0.6257(4) 0.22804(19) 0.0627(12) Uani 1 1 d . . . . .
H3 H 0.4161 0.5768 0.2440 0.075 Uiso 1 1 calc R U . . .
C40 C 0.9393(4) 1.1499(4) -0.0235(2) 0.0604(11) Uani 1 1 d . . . . .
H30 H 0.9383 1.0747 -0.0141 0.072 Uiso 1 1 calc R U . . .
C30 C 0.8626(4) 1.1526(4) -0.18597(18) 0.0628(12) Uani 1 1 d . . . . .
H24 H 0.9320 1.1674 -0.1688 0.075 Uiso 1 1 calc R U . . .
C34 C 0.6806(3) 1.0925(4) -0.18303(19) 0.0576(10) Uani 1 1 d . . . . .
H20 H 0.6253 1.0690 -0.1637 0.069 Uiso 1 1 calc R U . . .
C25 C 0.6964(3) 1.0715(3) -0.02575(15) 0.0470(9) Uani 1 1 d . . . . .
H17 H 0.6989 1.1469 -0.0165 0.056 Uiso 1 1 calc R U . . .
C12 C 0.5317(4) 0.6936(5) 0.25980(17) 0.0648(12) Uani 1 1 d . . . . .
H2 H 0.5350 0.6921 0.2974 0.078 Uiso 1 1 calc R U . . .
C11 C 0.5976(3) 0.7639(4) 0.23486(16) 0.0589(11) Uani 1 1 d . . . . .
H1 H 0.6452 0.8103 0.2564 0.071 Uiso 1 1 calc R U . . .
C20 C 0.3845(6) 0.6383(5) -0.0602(2) 0.101(2) Uani 1 1 d . . . . .
H10 H 0.3548 0.6248 -0.0958 0.122 Uiso 1 1 calc R U . . .
C32 C 0.7412(6) 1.1389(5) -0.2673(2) 0.0881(19) Uani 1 1 d . . . . .
H22 H 0.7269 1.1476 -0.3047 0.106 Uiso 1 1 calc R U . . .
C19 C 0.3456(5) 0.5768(6) -0.0171(2) 0.102(2) Uani 1 1 d . . . . .
H9 H 0.2912 0.5239 -0.0252 0.122 Uiso 1 1 calc R U . . .
C21 C 0.4625(4) 0.7146(5) -0.05010(17) 0.0715(14) Uani 1 1 d . . . . .
H11 H 0.4861 0.7557 -0.0781 0.086 Uiso 1 1 calc R U . . .
C33 C 0.6624(5) 1.1009(5) -0.2384(2) 0.0766(15) Uani 1 1 d . . . . .
H21 H 0.5952 1.0803 -0.2565 0.092 Uiso 1 1 calc R U . . .
C36 C 0.8756(4) 1.3003(4) -0.0817(2) 0.0670(12) Uani 1 1 d . . . . .
H26 H 0.8306 1.3280 -0.1114 0.080 Uiso 1 1 calc R U . . .
C39 C 1.0073(4) 1.2222(6) 0.0077(2) 0.0830(17) Uani 1 1 d . . . . .
H29 H 1.0512 1.1961 0.0381 0.100 Uiso 1 1 calc R U . . .
C31 C 0.8403(5) 1.1638(5) -0.2412(2) 0.0846(17) Uani 1 1 d . . . . .
H23 H 0.8943 1.1889 -0.2610 0.101 Uiso 1 1 calc R U . . .
C37 C 0.9452(5) 1.3712(4) -0.0509(3) 0.0884(19) Uani 1 1 d . . . . .
H27 H 0.9481 1.4461 -0.0606 0.106 Uiso 1 1 calc R U . . .
C38 C 1.0100(5) 1.3335(6) -0.0064(3) 0.094(2) Uani 1 1 d . . . . .
H28 H 1.0559 1.3826 0.0144 0.113 Uiso 1 1 calc R U . . .
C18 C 0.3863(4) 0.5943(4) 0.0346(2) 0.0690(13) Uani 1 1 d . . . . .
H8 H 0.3606 0.5539 0.0623 0.083 Uiso 1 1 calc R U . . .
B1 B 0.2247(8) 0.3932(6) 0.1422(3) 0.089(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
C2 C1 1.395(6) . ?
C2 C3 1.426(6) . ?
C2 Ru1 2.210(4) . ?
F3 B1 1.319(7) . ?
F2 B1 1.295(7) . ?
C3 C4 1.423(7) . ?
C3 Ru1 2.156(4) . ?
C1 C6 1.436(7) . ?
C1 C7 1.519(7) . ?
C1 Ru1 2.251(4) . ?
F4 B1 1.292(8) . ?
C5 C6 1.374(8) . ?
C5 C4 1.429(7) . ?
C5 Ru1 2.179(4) . ?
C4 C9 1.506(7) . ?
C4 Ru1 2.194(5) . ?
F1 B1 1.601(11) . ?
C6 Ru1 2.191(4) . ?
C9 C8 1.466(9) . ?
C9 C10 1.528(9) . ?
Ru1 N2 2.099(3) . ?
Ru1 N1 2.099(3) . ?
Ru1 Cl1 2.3940(11) . ?
N1 C11 1.344(5) . ?
N1 C15 1.347(5) . ?
N2 C22 1.329(4) . ?
N2 C16 1.375(4) . ?
C23 C24 1.394(5) . ?
C23 C28 1.394(5) . ?
C23 C22 1.459(5) . ?
C26 C27 1.384(6) . ?
C26 C25 1.390(5) . ?
C26 N4 1.413(5) . ?
C14 C13 1.375(6) . ?
C14 C15 1.387(5) . ?
C29 C30 1.384(6) . ?
C29 C34 1.387(6) . ?
C29 N4 1.410(5) . ?
N3 C22 1.368(5) . ?
N3 C21 1.390(5) . ?
N3 C17 1.401(5) . ?
N4 C35 1.408(5) . ?
C15 C16 1.448(5) . ?
C17 C16 1.372(5) . ?
C17 C18 1.418(6) . ?
C28 C27 1.379(5) . ?
C35 C36 1.385(6) . ?
C35 C40 1.389(6) . ?
C24 C25 1.380(5) . ?
C13 C12 1.372(7) . ?
C40 C39 1.378(7) . ?
C30 C31 1.373(7) . ?
C34 C33 1.370(7) . ?
C12 C11 1.374(6) . ?
C20 C21 1.332(7) . ?
C20 C19 1.432(8) . ?
C32 C31 1.352(8) . ?
C32 C33 1.364(9) . ?
C19 C18 1.338(7) . ?
C36 C37 1.373(7) . ?
C39 C38 1.378(9) . ?
C37 C38 1.360(9) . ?

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
C1 C2 C3 121.3(4) . . ?
C1 C2 Ru1 73.4(2) . . ?
C3 C2 Ru1 68.9(2) . . ?
C4 C3 C2 121.2(4) . . ?
C4 C3 Ru1 72.4(3) . . ?
C2 C3 Ru1 73.0(2) . . ?
C2 C1 C6 117.3(4) . . ?
C2 C1 C7 120.7(5) . . ?
C6 C1 C7 122.0(5) . . ?
C2 C1 Ru1 70.2(2) . . ?
C6 C1 Ru1 68.9(2) . . ?
C7 C1 Ru1 129.1(4) . . ?
C6 C5 C4 122.3(4) . . ?
C6 C5 Ru1 72.1(3) . . ?
C4 C5 Ru1 71.5(2) . . ?
C3 C4 C5 116.3(4) . . ?
C3 C4 C9 124.9(5) . . ?
C5 C4 C9 118.8(5) . . ?
C3 C4 Ru1 69.5(2) . . ?
C5 C4 Ru1 70.3(3) . . ?
C9 C4 Ru1 129.3(3) . . ?
C5 C6 C1 121.6(5) . . ?
C5 C6 Ru1 71.2(3) . . ?
C1 C6 Ru1 73.4(2) . . ?
C8 C9 C4 111.5(5) . . ?
C8 C9 C10 114.7(7) . . ?
C4 C9 C10 109.5(5) . . ?
N2 Ru1 N1 76.48(11) . . ?
N2 Ru1 C3 92.94(14) . . ?
N1 Ru1 C3 123.48(16) . . ?
N2 Ru1 C5 147.52(18) . . ?
N1 Ru1 C5 92.08(15) . . ?
C3 Ru1 C5 67.94(18) . . ?
N2 Ru1 C6 168.56(15) . . ?
N1 Ru1 C6 114.92(16) . . ?
C3 Ru1 C6 80.02(18) . . ?
C5 Ru1 C6 36.6(2) . . ?
N2 Ru1 C4 111.56(17) . . ?
N1 Ru1 C4 94.43(15) . . ?
C3 Ru1 C4 38.18(18) . . ?
C5 Ru1 C4 38.1(2) . . ?
C6 Ru1 C4 68.1(2) . . ?
N2 Ru1 C2 102.29(13) . . ?
N1 Ru1 C2 161.54(15) . . ?
C3 Ru1 C2 38.11(17) . . ?
C5 Ru1 C2 79.15(16) . . ?
C6 Ru1 C2 66.65(17) . . ?
C4 Ru1 C2 68.63(17) . . ?
N2 Ru1 C1 131.13(14) . . ?
N1 Ru1 C1 151.81(14) . . ?
C3 Ru1 C1 67.80(17) . . ?
C5 Ru1 C1 67.22(18) . . ?
C6 Ru1 C1 37.70(17) . . ?
C4 Ru1 C1 81.07(17) . . ?
C2 Ru1 C1 36.43(15) . . ?
N2 Ru1 Cl1 86.26(9) . . ?
N1 Ru1 Cl1 86.66(10) . . ?
C3 Ru1 Cl1 148.82(13) . . ?
C5 Ru1 Cl1 123.85(16) . . ?
C6 Ru1 Cl1 95.09(16) . . ?
C4 Ru1 Cl1 161.93(15) . . ?
C2 Ru1 Cl1 111.73(12) . . ?
C1 Ru1 Cl1 89.45(12) . . ?
C11 N1 C15 118.2(3) . . ?
C11 N1 Ru1 123.9(3) . . ?
C15 N1 Ru1 117.9(2) . . ?
C22 N2 C16 108.7(3) . . ?
C22 N2 Ru1 136.3(2) . . ?
C16 N2 Ru1 114.9(2) . . ?
C24 C23 C28 119.0(3) . . ?
C24 C23 C22 119.2(3) . . ?
C28 C23 C22 121.8(3) . . ?
C27 C26 C25 119.5(3) . . ?
C27 C26 N4 121.3(3) . . ?
C25 C26 N4 119.2(4) . . ?
C13 C14 C15 119.1(4) . . ?
C30 C29 C34 118.6(4) . . ?
C30 C29 N4 120.9(4) . . ?
C34 C29 N4 120.4(4) . . ?
C22 N3 C21 129.0(3) . . ?
C22 N3 C17 108.9(3) . . ?
C21 N3 C17 121.9(3) . . ?
C35 N4 C29 121.4(3) . . ?
C35 N4 C26 117.8(3) . . ?
C29 N4 C26 120.7(3) . . ?
N1 C15 C14 121.6(3) . . ?
N1 C15 C16 113.3(3) . . ?
C14 C15 C16 125.1(4) . . ?
C16 C17 N3 105.0(3) . . ?
C16 C17 C18 136.7(4) . . ?
N3 C17 C18 118.4(3) . . ?
C27 C28 C23 120.6(4) . . ?
C28 C27 C26 120.2(3) . . ?
C36 C35 C40 118.3(4) . . ?
C36 C35 N4 121.9(4) . . ?
C40 C35 N4 119.8(4) . . ?
N2 C22 N3 108.3(3) . . ?
N2 C22 C23 127.2(3) . . ?
N3 C22 C23 124.5(3) . . ?
C25 C24 C23 120.1(3) . . ?
C17 C16 N2 109.2(3) . . ?
C17 C16 C15 134.1(3) . . ?
N2 C16 C15 116.7(3) . . ?
C12 C13 C14 119.7(4) . . ?
C39 C40 C35 120.8(5) . . ?
C31 C30 C29 119.9(5) . . ?
C33 C34 C29 119.8(4) . . ?
C24 C25 C26 120.5(4) . . ?
C13 C12 C11 118.5(4) . . ?
N1 C11 C12 122.9(4) . . ?
C21 C20 C19 121.1(5) . . ?
C31 C32 C33 119.5(5) . . ?
C18 C19 C20 121.1(5) . . ?
C20 C21 N3 118.4(4) . . ?
C32 C33 C34 121.0(5) . . ?
C37 C36 C35 120.3(5) . . ?
C38 C39 C40 119.8(5) . . ?
C32 C31 C30 121.1(5) . . ?
C38 C37 C36 121.1(5) . . ?
C37 C38 C39 119.8(5) . . ?
C19 C18 C17 119.0(5) . . ?
F4 B1 F2 123.0(6) . . ?
F4 B1 F3 116.3(6) . . ?
F2 B1 F3 120.3(6) . . ?
F4 B1 F1 92.7(6) . . ?
F2 B1 F1 88.8(7) . . ?
F3 B1 F1 95.4(6) . . ?

_refine_diff_density_max         1.553
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.083

_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
_database_code_depnum_ccdc_archive 'CCDC 1484101'
_audit_update_record             
;
2016-06-08 deposited with the CCDC.
2016-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H34 B Cl F4 N4 O Ru S0'
_chemical_formula_weight         810.04

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.0308(5)
_cell_length_b                   11.1279(4)
_cell_length_c                   27.6398(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.338(4)
_cell_angle_gamma                90
_cell_volume                     3614.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4834
_cell_measurement_theta_min      3.018
_cell_measurement_theta_max      28.641

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_F_000             1648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.567
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  EOS,Gemini
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11907
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.018
_diffrn_reflns_theta_max         28.641
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.737
_diffrn_measured_fraction_theta_full 0.844
_diffrn_reflns_Laue_measured_fraction_max 0.737
_diffrn_reflns_Laue_measured_fraction_full 0.844
_diffrn_reflns_point_group_measured_fraction_max 0.737
_diffrn_reflns_point_group_measured_fraction_full 0.844
_reflns_number_total             6836
_reflns_number_gt                4834
_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-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)+(0.0955P)²+5.3219P] 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         6836
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0686
_refine_ls_wR_factor_ref         0.1997
_refine_ls_wR_factor_gt          0.1767
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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
C22 C 0.4916(4) 0.2289(4) 0.17354(19) 0.0430(12) Uani 1 1 d . . . . .
C29 C 0.5890(4) 0.7261(4) 0.3095(2) 0.0437(12) Uani 1 1 d . . . . .
C2 C 0.2373(5) 0.4238(6) 0.1186(3) 0.0660(18) Uani 1 1 d . . . . .
H33 H 0.2879 0.4601 0.1474 0.079 Uiso 1 1 calc R U . . .
C1 C 0.2324(6) 0.4738(7) 0.0719(3) 0.081(2) Uani 1 1 d . . . . .
C3 C 0.1927(6) 0.3082(7) 0.1233(3) 0.080(2) Uani 1 1 d . . . . .
H34 H 0.2101 0.2679 0.1556 0.096 Uiso 1 1 calc R U . . .
C4 C 0.1358(6) 0.2430(8) 0.0808(5) 0.102(4) Uani 1 1 d . . . . .
C5 C 0.1336(8) 0.2978(11) 0.0333(4) 0.125(5) Uani 1 1 d . . . . .
H36 H 0.1106 0.2486 0.0034 0.150 Uiso 1 1 calc R U . . .
C7 C 0.2818(10) 0.5962(8) 0.0633(5) 0.142(5) Uani 1 1 d . . . . .
H31A H 0.3128 0.6334 0.0946 0.213 Uiso 1 1 calc R U . . .
H31B H 0.2228 0.6462 0.0447 0.213 Uiso 1 1 calc R U . . .
H31C H 0.3408 0.5861 0.0451 0.213 Uiso 1 1 calc R U . . .
C6 C 0.1796(9) 0.4062(9) 0.0292(3) 0.111(4) Uani 1 1 d . . . . .
H37 H 0.1897 0.4326 -0.0034 0.133 Uiso 1 1 calc R U . . .
C9 C 0.0795(10) 0.1263(12) 0.0862(9) 0.182(9) Uani 1 1 d . . . . .
H39 H 0.1038 0.0949 0.0570 0.219 Uiso 1 1 calc R U . . .
C8 C 0.1257(15) 0.0589(18) 0.1082(11) 0.311(18) Uani 1 1 d . . . . .
H40A H 0.0815 -0.0136 0.1049 0.467 Uiso 1 1 calc R U . . .
H40B H 0.1426 0.0841 0.1422 0.467 Uiso 1 1 calc R U . . .
H40C H 0.1954 0.0444 0.0975 0.467 Uiso 1 1 calc R U . . .
C10 C -0.0404(11) 0.1414(15) 0.0563(8) 0.234(11) Uani 1 1 d . . . . .
H38A H -0.0412 0.2018 0.0314 0.351 Uiso 1 1 calc R U . . .
H38B H -0.0894 0.1655 0.0777 0.351 Uiso 1 1 calc R U . . .
H38C H -0.0666 0.0666 0.0407 0.351 Uiso 1 1 calc R U . . .
F1 F 0.5022(7) 0.2163(6) 0.3495(2) 0.157(3) Uani 1 1 d . . . . .
F2 F 0.6844(11) 0.2393(12) 0.3471(4) 0.233(5) Uani 1 1 d . . . . .
B1 B 0.5984(15) 0.2547(10) 0.3794(5) 0.122(6) Uani 1 1 d . . . . .
F4 F 0.6424(7) 0.1831(5) 0.4172(2) 0.149(3) Uani 1 1 d . . . . .
F3 F 0.5997(10) 0.3650(6) 0.3902(4) 0.251(6) Uani 1 1 d . . . . .
O1 O 0.9092(6) 0.1756(6) 0.4119(3) 0.1087(19) Uani 1 1 d . . . . .
Ru1 Ru 0.30867(4) 0.28878(4) 0.07374(2) 0.0572(2) Uani 1 1 d . . . . .
Cl1 Cl 0.46427(15) 0.36146(15) 0.04016(6) 0.0721(5) Uani 1 1 d . . . . .
N2 N 0.4327(4) 0.2030(4) 0.12795(15) 0.0447(11) Uani 1 1 d . . . . .
N3 N 0.5522(3) 0.1273(3) 0.19236(15) 0.0410(10) Uani 1 1 d . . . . .
C27 C 0.5201(4) 0.5614(5) 0.19614(19) 0.0456(13) Uani 1 1 d . . . . .
H17 H 0.5300 0.6307 0.1788 0.055 Uiso 1 1 calc R U . . .
C26 C 0.5106(4) 0.5680(4) 0.24524(19) 0.0437(12) Uani 1 1 d . . . . .
C21 C 0.6289(4) 0.1114(5) 0.23745(19) 0.0472(13) Uani 1 1 d . . . . .
H11 H 0.6433 0.1734 0.2605 0.057 Uiso 1 1 calc R U . . .
C25 C 0.4980(5) 0.4644(5) 0.2715(2) 0.0525(14) Uani 1 1 d . . . . .
H15 H 0.4941 0.4689 0.3047 0.063 Uiso 1 1 calc R U . . .
C34 C 0.5585(4) 0.8431(5) 0.3203(2) 0.0441(12) Uani 1 1 d . . . . .
C23 C 0.4991(4) 0.3454(4) 0.19880(19) 0.0424(12) Uani 1 1 d . . . . .
C31 C 0.7548(5) 0.7361(6) 0.3738(2) 0.0562(15) Uani 1 1 d . . . . .
H21 H 0.8220 0.7024 0.3915 0.067 Uiso 1 1 calc R U . . .
C24 C 0.4912(5) 0.3542(5) 0.24771(19) 0.0471(13) Uani 1 1 d . . . . .
H14 H 0.4811 0.2848 0.2651 0.056 Uiso 1 1 calc R U . . .
N1 N 0.3373(4) 0.1265(4) 0.03992(17) 0.0609(14) Uani 1 1 d . . . . .
N4 N 0.5100(4) 0.6832(4) 0.26860(17) 0.0473(11) Uani 1 1 d . . . . .
C17 C 0.5314(4) 0.0354(4) 0.15676(19) 0.0423(12) Uani 1 1 d . . . . .
C15 C 0.4043(5) 0.0431(5) 0.0676(2) 0.0566(16) Uani 1 1 d . . . . .
C19 C 0.6611(5) -0.0903(5) 0.2121(2) 0.0559(15) Uani 1 1 d . . . . .
H9 H 0.6983 -0.1634 0.2196 0.067 Uiso 1 1 calc R U . . .
C16 C 0.4555(4) 0.0857(4) 0.11702(19) 0.0453(13) Uani 1 1 d . . . . .
C35 C 0.4571(4) 0.8735(5) 0.2841(2) 0.0474(13) Uani 1 1 d . . . . .
C30 C 0.6858(4) 0.6703(5) 0.3368(2) 0.0506(14) Uani 1 1 d . . . . .
H20 H 0.7035 0.5914 0.3304 0.061 Uiso 1 1 calc R U . . .
C39 C 0.3359(5) 0.7727(6) 0.2136(3) 0.0631(18) Uani 1 1 d . . . . .
H29 H 0.3174 0.7051 0.1936 0.076 Uiso 1 1 calc R U . . .
C20 C 0.6816(5) 0.0047(5) 0.2470(2) 0.0540(15) Uani 1 1 d . . . . .
H10 H 0.7325 -0.0068 0.2770 0.065 Uiso 1 1 calc R U . . .
C40 C 0.4302(4) 0.7732(5) 0.2530(2) 0.0498(13) Uani 1 1 d . . . . .
C37 C 0.2987(5) 0.9768(6) 0.2352(3) 0.076(2) Uani 1 1 d . . . . .
H27 H 0.2540 1.0455 0.2285 0.091 Uiso 1 1 calc R U . . .
C14 C 0.4215(6) -0.0702(6) 0.0483(2) 0.075(2) Uani 1 1 d . . . . .
H4 H 0.4647 -0.1279 0.0683 0.090 Uiso 1 1 calc R U . . .
C32 C 0.7249(6) 0.8531(6) 0.3849(2) 0.0633(17) Uani 1 1 d . . . . .
H22 H 0.7723 0.8950 0.4103 0.076 Uiso 1 1 calc R U . . .
C18 C 0.5875(5) -0.0755(5) 0.1679(2) 0.0525(14) Uani 1 1 d . . . . .
H8 H 0.5742 -0.1381 0.1452 0.063 Uiso 1 1 calc R U . . .
C33 C 0.6274(5) 0.9073(5) 0.3592(2) 0.0545(14) Uani 1 1 d . . . . .
H23 H 0.6075 0.9843 0.3674 0.065 Uiso 1 1 calc R U . . .
C13 C 0.3742(8) -0.0952(7) -0.0001(3) 0.101(3) Uani 1 1 d . . . . .
H3 H 0.3854 -0.1698 -0.0134 0.121 Uiso 1 1 calc R U . . .
C28 C 0.5146(4) 0.4497(5) 0.17326(19) 0.0460(13) Uani 1 1 d . . . . .
H18 H 0.5213 0.4445 0.1404 0.055 Uiso 1 1 calc R U . . .
C36 C 0.3899(5) 0.9774(5) 0.2743(3) 0.0637(17) Uani 1 1 d . . . . .
H26 H 0.4073 1.0454 0.2939 0.076 Uiso 1 1 calc R U . . .
C12 C 0.3092(8) -0.0080(7) -0.0292(2) 0.092(3) Uani 1 1 d . . . . .
H2 H 0.2771 -0.0232 -0.0623 0.110 Uiso 1 1 calc R U . . .
C38 C 0.2707(5) 0.8763(7) 0.2051(3) 0.080(2) Uani 1 1 d . . . . .
H28 H 0.2076 0.8787 0.1790 0.095 Uiso 1 1 calc R U . . .
C11 C 0.2930(7) 0.1018(6) -0.0081(2) 0.086(3) Uani 1 1 d . . . . .
H1 H 0.2502 0.1604 -0.0277 0.103 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
C22 N2 1.338(6) . ?
C22 N3 1.385(6) . ?
C22 C23 1.467(7) . ?
C29 C30 1.392(7) . ?
C29 N4 1.396(6) . ?
C29 C34 1.401(7) . ?
C2 C1 1.396(10) . ?
C2 C3 1.410(10) . ?
C2 Ru1 2.233(6) . ?
C1 C6 1.430(10) . ?
C1 C7 1.525(13) . ?
C1 Ru1 2.250(6) . ?
C3 C4 1.426(12) . ?
C3 Ru1 2.165(8) . ?
C4 C5 1.442(17) . ?
C4 C9 1.487(17) . ?
C4 Ru1 2.189(9) . ?
C5 C6 1.342(15) . ?
C5 Ru1 2.166(7) . ?
C6 Ru1 2.195(7) . ?
C9 C8 1.047(19) . ?
C9 C10 1.511(18) . ?
F1 B1 1.340(13) . ?
F2 B1 1.51(2) . ?
B1 F3 1.263(12) . ?
B1 F4 1.331(11) . ?
Ru1 N1 2.096(5) . ?
Ru1 N2 2.104(4) . ?
Ru1 Cl1 2.400(2) . ?
N2 C16 1.380(6) . ?
N3 C21 1.394(6) . ?
N3 C17 1.404(6) . ?
C27 C26 1.388(8) . ?
C27 C28 1.390(7) . ?
C26 C25 1.387(8) . ?
C26 N4 1.436(6) . ?
C21 C20 1.345(8) . ?
C25 C24 1.386(7) . ?
C34 C33 1.405(7) . ?
C34 C35 1.443(7) . ?
C23 C24 1.379(8) . ?
C23 C28 1.391(8) . ?
C31 C30 1.380(7) . ?
C31 C32 1.402(9) . ?
N1 C11 1.348(7) . ?
N1 C15 1.353(7) . ?
N4 C40 1.391(7) . ?
C17 C16 1.388(7) . ?
C17 C18 1.409(7) . ?
C15 C14 1.402(8) . ?
C15 C16 1.453(7) . ?
C19 C18 1.357(8) . ?
C19 C20 1.416(9) . ?
C35 C36 1.403(8) . ?
C35 C40 1.405(7) . ?
C39 C38 1.386(9) . ?
C39 C40 1.395(8) . ?
C37 C36 1.365(9) . ?
C37 C38 1.392(10) . ?
C14 C13 1.366(8) . ?
C32 C33 1.374(8) . ?
C13 C12 1.389(10) . ?
C12 C11 1.386(9) . ?

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 C22 N3 108.0(4) . . ?
N2 C22 C23 127.2(4) . . ?
N3 C22 C23 124.7(4) . . ?
C30 C29 N4 129.2(5) . . ?
C30 C29 C34 121.7(4) . . ?
N4 C29 C34 109.0(4) . . ?
C1 C2 C3 120.5(7) . . ?
C1 C2 Ru1 72.5(4) . . ?
C3 C2 Ru1 68.7(4) . . ?
C2 C1 C6 118.6(8) . . ?
C2 C1 C7 124.1(8) . . ?
C6 C1 C7 117.4(9) . . ?
C2 C1 Ru1 71.2(4) . . ?
C6 C1 Ru1 69.2(4) . . ?
C7 C1 Ru1 130.5(6) . . ?
C2 C3 C4 120.9(9) . . ?
C2 C3 Ru1 73.9(5) . . ?
C4 C3 Ru1 71.8(5) . . ?
C3 C4 C5 116.6(9) . . ?
C3 C4 C9 120.7(13) . . ?
C5 C4 C9 122.7(12) . . ?
C3 C4 Ru1 70.0(4) . . ?
C5 C4 Ru1 69.8(6) . . ?
C9 C4 Ru1 132.4(6) . . ?
C6 C5 C4 122.0(8) . . ?
C6 C5 Ru1 73.3(5) . . ?
C4 C5 Ru1 71.6(4) . . ?
C5 C6 C1 121.4(9) . . ?
C5 C6 Ru1 70.9(4) . . ?
C1 C6 Ru1 73.3(4) . . ?
C8 C9 C4 119.2(15) . . ?
C8 C9 C10 136.4(18) . . ?
C4 C9 C10 104.5(12) . . ?
F3 B1 F4 114.4(9) . . ?
F3 B1 F1 115.0(12) . . ?
F4 B1 F1 116.0(11) . . ?
F3 B1 F2 105.9(14) . . ?
F4 B1 F2 100.8(12) . . ?
F1 B1 F2 102.1(10) . . ?
N1 Ru1 N2 76.56(15) . . ?
N1 Ru1 C3 123.9(3) . . ?
N2 Ru1 C3 92.8(3) . . ?
N1 Ru1 C5 92.5(3) . . ?
N2 Ru1 C5 148.4(4) . . ?
C3 Ru1 C5 68.6(4) . . ?
N1 Ru1 C4 95.1(2) . . ?
N2 Ru1 C4 111.9(4) . . ?
C3 Ru1 C4 38.2(3) . . ?
C5 Ru1 C4 38.7(5) . . ?
N1 Ru1 C6 115.3(2) . . ?
N2 Ru1 C6 168.1(2) . . ?
C3 Ru1 C6 79.7(4) . . ?
C5 Ru1 C6 35.8(4) . . ?
C4 Ru1 C6 67.5(4) . . ?
N1 Ru1 C2 161.2(3) . . ?
N2 Ru1 C2 101.99(19) . . ?
C3 Ru1 C2 37.4(3) . . ?
C5 Ru1 C2 79.0(3) . . ?
C4 Ru1 C2 67.8(3) . . ?
C6 Ru1 C2 66.5(3) . . ?
N1 Ru1 C1 152.1(2) . . ?
N2 Ru1 C1 130.9(2) . . ?
C3 Ru1 C1 66.9(3) . . ?
C5 Ru1 C1 66.4(3) . . ?
C4 Ru1 C1 79.9(3) . . ?
C6 Ru1 C1 37.5(3) . . ?
C2 Ru1 C1 36.3(3) . . ?
N1 Ru1 Cl1 84.37(17) . . ?
N2 Ru1 Cl1 86.30(14) . . ?
C3 Ru1 Cl1 150.7(2) . . ?
C5 Ru1 Cl1 122.5(4) . . ?
C4 Ru1 Cl1 161.2(3) . . ?
C6 Ru1 Cl1 95.7(3) . . ?
C2 Ru1 Cl1 114.3(2) . . ?
C1 Ru1 Cl1 91.8(2) . . ?
C22 N2 C16 108.6(4) . . ?
C22 N2 Ru1 136.5(3) . . ?
C16 N2 Ru1 114.7(3) . . ?
C22 N3 C21 129.4(4) . . ?
C22 N3 C17 109.3(4) . . ?
C21 N3 C17 121.2(4) . . ?
C26 C27 C28 119.1(5) . . ?
C25 C26 C27 120.5(5) . . ?
C25 C26 N4 119.7(5) . . ?
C27 C26 N4 119.8(5) . . ?
C20 C21 N3 118.8(5) . . ?
C24 C25 C26 119.4(5) . . ?
C29 C34 C33 119.8(5) . . ?
C29 C34 C35 107.0(4) . . ?
C33 C34 C35 133.2(5) . . ?
C24 C23 C28 118.9(5) . . ?
C24 C23 C22 121.2(5) . . ?
C28 C23 C22 119.8(5) . . ?
C30 C31 C32 120.9(5) . . ?
C23 C24 C25 121.2(5) . . ?
C11 N1 C15 118.6(5) . . ?
C11 N1 Ru1 123.1(4) . . ?
C15 N1 Ru1 118.2(3) . . ?
C40 N4 C29 108.1(4) . . ?
C40 N4 C26 124.9(4) . . ?
C29 N4 C26 126.9(4) . . ?
C16 C17 N3 104.4(4) . . ?
C16 C17 C18 136.9(5) . . ?
N3 C17 C18 118.6(4) . . ?
N1 C15 C14 121.3(5) . . ?
N1 C15 C16 112.9(4) . . ?
C14 C15 C16 125.7(5) . . ?
C18 C19 C20 120.5(5) . . ?
N2 C16 C17 109.7(4) . . ?
N2 C16 C15 116.7(4) . . ?
C17 C16 C15 133.5(5) . . ?
C36 C35 C40 119.2(5) . . ?
C36 C35 C34 134.0(5) . . ?
C40 C35 C34 106.8(4) . . ?
C31 C30 C29 117.8(5) . . ?
C38 C39 C40 117.7(6) . . ?
C21 C20 C19 121.3(5) . . ?
N4 C40 C39 129.2(5) . . ?
N4 C40 C35 109.2(4) . . ?
C39 C40 C35 121.6(5) . . ?
C36 C37 C38 121.8(6) . . ?
C13 C14 C15 119.4(6) . . ?
C33 C32 C31 121.7(5) . . ?
C19 C18 C17 119.6(5) . . ?
C32 C33 C34 118.1(5) . . ?
C14 C13 C12 119.3(6) . . ?
C27 C28 C23 120.9(5) . . ?
C37 C36 C35 118.8(6) . . ?
C11 C12 C13 119.0(6) . . ?
C39 C38 C37 120.8(6) . . ?
N1 C11 C12 122.1(6) . . ?

_refine_diff_density_max         1.207
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.095

_shelxl_version_number           2013-4

