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

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

data_compound_2
_database_code_depnum_ccdc_archive 'CCDC 1441834'
_audit_update_record             
;
2015-12-10 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;
#_database_code_depnum_ccdc_archive 'CCDC ???'
#TrackingRef '???.cif'
#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          463 #decomposition 
_chemical_formula_moiety         'C21 H25 Cl N2 O Ru'
_chemical_formula_sum            'C21 H25 Cl N2 O Ru'
_chemical_formula_weight         457.95
_chemical_compound_source        'see text'

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'
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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

_cell_length_a                   17.260(3)
_cell_length_b                   7.8530(9)
_cell_length_c                   14.921(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.611(14)
_cell_angle_gamma                90
_cell_volume                     1938.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    198
_cell_measurement_reflns_used    998
_cell_measurement_theta_min      2.762
_cell_measurement_theta_max      26.398
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             936
_exptl_absorpt_coefficient_mu    0.959
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10.(Sheldrick,Bruker AXS Inc.,2002)'
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_T_max  0.871

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             A. Tronnier
scanspeed                           6 s per frame
dx                                  30 mm
724 frames measured in 7 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      198
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Bruker KappaCCD'
_diffrn_measurement_method       'phi- and omega-rotation'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9

# number of measured reflections (redundant set)
_diffrn_reflns_number            44467
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.76
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_full        26.40
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             3972
# number of observed reflections (> n sig(I))
_reflns_number_gt                3104
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Collect (Nonius BV, 1999)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg, 1992)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  
'SHELXL97 (Sheldrick, 1997), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    
'PLATON(Spek, 2011),ORTEP(Farrugia, L. J. 1997),MERCURY(van de Streek, J. 2006)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0296P)²+1.2201P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         3972
_refine_ls_number_parameters     240
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0660
_refine_ls_wR_factor_gt          0.0604
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.100

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags

_atom_site_disorder_assembly
_atom_site_disorder_group

Ru1 Ru Uani 0.71310(1) 0.03077(3) 0.40538(1) 1.000 0.0160(1) d . . .
Cl1 Cl Uani 0.66635(4) -0.25897(8) 0.41382(5) 1.000 0.0241(2) d . . .
O1 O Uani 0.98646(11) -0.2021(3) 0.32920(14) 1.000 0.0303(7) d . . .
N1 N Uani 0.66634(13) -0.0155(3) 0.20407(15) 1.000 0.0192(7) d . . .
N2 N Uani 0.55922(13) 0.0754(3) 0.23326(16) 1.000 0.0225(7) d . . .
C1 C Uani 0.63748(16) 0.0363(3) 0.27490(18) 1.000 0.0187(8) d . . .
C2 C Uani 0.54014(18) 0.0475(4) 0.13816(19) 1.000 0.0261(9) d . . .
C3 C Uani 0.60707(17) -0.0103(3) 0.11964(19) 1.000 0.0234(8) d . . .
C4 C Uani 0.74824(16) -0.0672(3) 0.22871(18) 1.000 0.0186(8) d . . .
C5 C Uani 0.78529(16) -0.0567(3) 0.32515(18) 1.000 0.0179(8) d . . .
C6 C Uani 0.86578(16) -0.1057(3) 0.35409(19) 1.000 0.0206(8) d . . .
C7 C Uani 0.90646(16) -0.1594(3) 0.2908(2) 1.000 0.0211(8) d . . .
C8 C Uani 1.02896(19) -0.2621(4) 0.2672(2) 1.000 0.0398(11) d . . .
C9 C Uani 0.86792(17) -0.1660(4) 0.1965(2) 1.000 0.0250(9) d . . .
C10 C Uani 0.78713(16) -0.1182(4) 0.16516(19) 1.000 0.0236(9) d . . .
C11 C Uani 0.50164(19) 0.1263(5) 0.2822(2) 1.000 0.0437(13) d . . .
C12 C Uani 0.6308(2) 0.0039(4) 0.5902(2) 1.000 0.0407(11) d . . .
C13 C Uani 0.68424(18) 0.0948(4) 0.54224(19) 1.000 0.0260(9) d . . .
C14 C Uani 0.65385(18) 0.2232(4) 0.4781(2) 1.000 0.0258(9) d . . .
C15 C Uani 0.70318(17) 0.3004(4) 0.42796(19) 1.000 0.0235(9) d . . .
C16 C Uani 0.78631(16) 0.2598(3) 0.44692(18) 1.000 0.0194(8) d . . .
C17 C Uani 0.81758(16) 0.1336(3) 0.51638(18) 1.000 0.0213(8) d . . .
C18 C Uani 0.76755(18) 0.0497(4) 0.56072(19) 1.000 0.0240(9) d . . .
C19 C Uani 0.84205(17) 0.3495(4) 0.4012(2) 1.000 0.0250(9) d . . .
C20 C Uani 0.8003(2) 0.4208(4) 0.3059(2) 1.000 0.0329(10) d . . .
C21 C Uani 0.8859(2) 0.4913(4) 0.4664(2) 1.000 0.0355(11) d . . .
H2 H Uiso 0.48900 0.06590 0.09390 1.000 0.0310 c R . .
H3 H Uiso 0.61250 -0.04140 0.06020 1.000 0.0280 c R . .
H6 H Uiso 0.89400 -0.10260 0.41890 1.000 0.0250 c R . .
H8A H Uiso 1.00150 -0.36270 0.23390 1.000 0.0600 c R . .
H8B H Uiso 1.08430 -0.29250 0.30270 1.000 0.0600 c R . .
H8C H Uiso 1.03050 -0.17270 0.22190 1.000 0.0600 c R . .
H9 H Uiso 0.89600 -0.20250 0.15360 1.000 0.0300 c R . .
H10 H Uiso 0.75920 -0.12090 0.10030 1.000 0.0280 c R . .
H11A H Uiso 0.50910 0.05590 0.33820 1.000 0.0650 c R . .
H11B H Uiso 0.44660 0.11130 0.24100 1.000 0.0650 c R . .
H11C H Uiso 0.51030 0.24630 0.30040 1.000 0.0650 c R . .
H12A H Uiso 0.63030 0.06620 0.64690 1.000 0.0610 c R . .
H12B H Uiso 0.65150 -0.11150 0.60700 1.000 0.0610 c R . .
H12C H Uiso 0.57580 -0.00240 0.54800 1.000 0.0610 c R . .
H14 H Uiso 0.59950 0.25990 0.46760 1.000 0.0310 c R . .
H15 H Uiso 0.67990 0.38120 0.38050 1.000 0.0280 c R . .
H17 H Uiso 0.87350 0.10620 0.53280 1.000 0.0260 c R . .
H18 H Uiso 0.78920 -0.03900 0.60390 1.000 0.0290 c R . .
H19 H Uiso 0.88350 0.26560 0.39410 1.000 0.0300 c R . .
H20A H Uiso 0.77070 0.32960 0.26550 1.000 0.0490 c R . .
H20B H Uiso 0.84060 0.46910 0.27840 1.000 0.0490 c R . .
H20C H Uiso 0.76230 0.51000 0.31170 1.000 0.0490 c R . .
H21A H Uiso 0.92500 0.54640 0.43940 1.000 0.0530 c R . .
H21B H Uiso 0.91440 0.44280 0.52740 1.000 0.0530 c R . .
H21C H Uiso 0.84650 0.57570 0.47420 1.000 0.0530 c R . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4294(8) . . yes
Ru1 C1 2.011(3) . . yes
Ru1 C5 2.076(3) . . yes
Ru1 C13 2.292(3) . . yes
Ru1 C14 2.267(3) . . yes
Ru1 C15 2.159(3) . . yes
Ru1 C16 2.184(3) . . yes
Ru1 C17 2.223(3) . . yes
Ru1 C18 2.243(3) . . yes
O1 C7 1.377(4) . . yes
O1 C8 1.416(4) . . yes
N1 C1 1.353(3) . . yes
N1 C3 1.378(4) . . yes
N1 C4 1.415(4) . . yes
N2 C1 1.351(4) . . yes
N2 C2 1.379(4) . . yes
N2 C11 1.448(4) . . yes
C2 C3 1.341(4) . . no
C4 C5 1.400(4) . . no
C4 C10 1.369(4) . . no
C5 C6 1.386(4) . . no
C6 C7 1.394(4) . . no
C7 C9 1.375(4) . . no
C9 C10 1.390(4) . . no
C12 C13 1.500(5) . . no
C13 C14 1.386(4) . . no
C13 C18 1.429(5) . . no
C14 C15 1.420(4) . . no
C15 C16 1.417(4) . . no
C16 C17 1.424(4) . . no
C16 C19 1.504(4) . . no
C17 C18 1.394(4) . . no
C19 C20 1.506(4) . . no
C19 C21 1.529(4) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C6 H6 0.9500 . . no
C8 H8A 0.9800 . . no
C8 H8B 0.9800 . . no
C8 H8C 0.9800 . . no
C9 H9 0.9500 . . no
C10 H10 0.9500 . . no
C11 H11A 0.9800 . . no
C11 H11B 0.9800 . . no
C11 H11C 0.9800 . . no
C12 H12A 0.9800 . . no
C12 H12B 0.9800 . . no
C12 H12C 0.9800 . . no
C14 H14 0.9500 . . no
C15 H15 0.9500 . . no
C17 H17 0.9500 . . no
C18 H18 0.9500 . . no
C19 H19 1.0000 . . no
C20 H20A 0.9800 . . no
C20 H20B 0.9800 . . no
C20 H20C 0.9800 . . no
C21 H21A 0.9800 . . no
C21 H21B 0.9800 . . no
C21 H21C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ru1 C1 86.40(7) . . . yes
Cl1 Ru1 C5 89.03(7) . . . yes
Cl1 Ru1 C13 89.96(8) . . . yes
Cl1 Ru1 C14 113.42(8) . . . yes
Cl1 Ru1 C15 150.26(8) . . . yes
Cl1 Ru1 C16 158.52(7) . . . yes
Cl1 Ru1 C17 120.83(7) . . . yes
Cl1 Ru1 C18 93.20(8) . . . yes
C1 Ru1 C5 77.25(11) . . . yes
C1 Ru1 C13 127.72(11) . . . yes
C1 Ru1 C14 101.08(11) . . . yes
C1 Ru1 C15 94.10(10) . . . yes
C1 Ru1 C16 114.82(10) . . . yes
C1 Ru1 C17 151.34(10) . . . yes
C1 Ru1 C18 164.42(12) . . . yes
C5 Ru1 C13 154.89(11) . . . yes
C5 Ru1 C14 157.45(11) . . . yes
C5 Ru1 C15 120.13(10) . . . yes
C5 Ru1 C16 92.42(10) . . . yes
C5 Ru1 C17 93.27(10) . . . yes
C5 Ru1 C18 118.33(11) . . . yes
C13 Ru1 C14 35.39(11) . . . yes
C13 Ru1 C15 66.33(11) . . . yes
C13 Ru1 C16 79.74(11) . . . yes
C13 Ru1 C17 65.99(11) . . . yes
C13 Ru1 C18 36.72(11) . . . yes
C14 Ru1 C15 37.33(11) . . . yes
C14 Ru1 C16 67.59(11) . . . yes
C14 Ru1 C17 77.42(10) . . . yes
C14 Ru1 C18 64.81(11) . . . yes
C15 Ru1 C16 38.09(11) . . . yes
C15 Ru1 C17 67.10(10) . . . yes
C15 Ru1 C18 78.59(11) . . . yes
C16 Ru1 C17 37.70(9) . . . yes
C16 Ru1 C18 67.33(11) . . . yes
C17 Ru1 C18 36.38(11) . . . yes
C7 O1 C8 117.0(2) . . . yes
C1 N1 C3 111.2(2) . . . yes
C1 N1 C4 116.5(2) . . . yes
C3 N1 C4 132.2(2) . . . yes
C1 N2 C2 110.5(2) . . . yes
C1 N2 C11 124.8(2) . . . yes
C2 N2 C11 124.5(2) . . . yes
Ru1 C1 N1 117.9(2) . . . yes
Ru1 C1 N2 137.5(2) . . . yes
N1 C1 N2 104.6(2) . . . yes
N2 C2 C3 107.4(3) . . . yes
N1 C3 C2 106.2(2) . . . yes
N1 C4 C5 112.3(2) . . . yes
N1 C4 C10 123.7(2) . . . yes
C5 C4 C10 124.0(3) . . . no
Ru1 C5 C4 116.0(2) . . . yes
Ru1 C5 C6 128.7(2) . . . yes
C4 C5 C6 115.2(2) . . . no
C5 C6 C7 121.8(3) . . . no
O1 C7 C6 115.6(2) . . . yes
O1 C7 C9 123.4(3) . . . yes
C6 C7 C9 121.0(3) . . . no
C7 C9 C10 118.7(3) . . . no
C4 C10 C9 119.3(3) . . . no
Ru1 C13 C12 129.8(2) . . . yes
Ru1 C13 C14 71.34(17) . . . yes
Ru1 C13 C18 69.79(16) . . . yes
C12 C13 C14 120.9(3) . . . no
C12 C13 C18 120.8(3) . . . no
C14 C13 C18 118.4(3) . . . no
Ru1 C14 C13 73.27(18) . . . yes
Ru1 C14 C15 67.17(17) . . . yes
C13 C14 C15 120.6(3) . . . no
Ru1 C15 C14 75.50(18) . . . yes
Ru1 C15 C16 71.91(16) . . . yes
C14 C15 C16 121.6(3) . . . no
Ru1 C16 C15 70.00(17) . . . yes
Ru1 C16 C17 72.63(14) . . . yes
Ru1 C16 C19 130.56(19) . . . yes
C15 C16 C17 117.0(2) . . . no
C15 C16 C19 123.1(2) . . . no
C17 C16 C19 119.8(3) . . . no
Ru1 C17 C16 69.67(15) . . . yes
Ru1 C17 C18 72.62(16) . . . yes
C16 C17 C18 121.1(3) . . . no
Ru1 C18 C13 73.49(16) . . . yes
Ru1 C18 C17 71.00(16) . . . yes
C13 C18 C17 121.1(3) . . . no
C16 C19 C20 114.0(3) . . . no
C16 C19 C21 108.5(2) . . . no
C20 C19 C21 110.3(3) . . . no
N2 C2 H2 126.00 . . . no
C3 C2 H2 126.00 . . . no
N1 C3 H3 127.00 . . . no
C2 C3 H3 127.00 . . . no
C5 C6 H6 119.00 . . . no
C7 C6 H6 119.00 . . . no
O1 C8 H8A 109.00 . . . no
O1 C8 H8B 110.00 . . . no
O1 C8 H8C 109.00 . . . no
H8A C8 H8B 109.00 . . . no
H8A C8 H8C 109.00 . . . no
H8B C8 H8C 109.00 . . . no
C7 C9 H9 121.00 . . . no
C10 C9 H9 121.00 . . . no
C4 C10 H10 120.00 . . . no
C9 C10 H10 120.00 . . . no
N2 C11 H11A 109.00 . . . no
N2 C11 H11B 109.00 . . . no
N2 C11 H11C 109.00 . . . no
H11A C11 H11B 110.00 . . . no
H11A C11 H11C 110.00 . . . no
H11B C11 H11C 109.00 . . . no
C13 C12 H12A 109.00 . . . no
C13 C12 H12B 109.00 . . . no
C13 C12 H12C 109.00 . . . no
H12A C12 H12B 109.00 . . . no
H12A C12 H12C 110.00 . . . no
H12B C12 H12C 109.00 . . . no
Ru1 C14 H14 133.00 . . . no
C13 C14 H14 120.00 . . . no
C15 C14 H14 120.00 . . . no
Ru1 C15 H15 125.00 . . . no
C14 C15 H15 119.00 . . . no
C16 C15 H15 119.00 . . . no
Ru1 C17 H17 131.00 . . . no
C16 C17 H17 119.00 . . . no
C18 C17 H17 119.00 . . . no
Ru1 C18 H18 128.00 . . . no
C13 C18 H18 119.00 . . . no
C17 C18 H18 119.00 . . . no
C16 C19 H19 108.00 . . . no
C20 C19 H19 108.00 . . . no
C21 C19 H19 108.00 . . . no
C19 C20 H20A 109.00 . . . no
C19 C20 H20B 110.00 . . . no
C19 C20 H20C 110.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 109.00 . . . no
H20B C20 H20C 109.00 . . . no
C19 C21 H21A 109.00 . . . no
C19 C21 H21B 109.00 . . . no
C19 C21 H21C 110.00 . . . no
H21A C21 H21B 109.00 . . . no
H21A C21 H21C 109.00 . . . no
H21B C21 H21C 109.00 . . . no

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
Cl1 Ru1 C1 N1 -89.36(19) . . . . no
Cl1 Ru1 C1 N2 88.3(3) . . . . no
C5 Ru1 C1 N1 0.45(19) . . . . no
C5 Ru1 C1 N2 178.1(3) . . . . no
C13 Ru1 C1 N1 -176.52(18) . . . . no
C13 Ru1 C1 N2 1.1(3) . . . . no
C14 Ru1 C1 N1 157.5(2) . . . . no
C14 Ru1 C1 N2 -24.9(3) . . . . no
C15 Ru1 C1 N1 120.4(2) . . . . no
C15 Ru1 C1 N2 -61.9(3) . . . . no
C16 Ru1 C1 N1 87.2(2) . . . . no
C16 Ru1 C1 N2 -95.2(3) . . . . no
C17 Ru1 C1 N1 73.5(3) . . . . no
C17 Ru1 C1 N2 -108.9(3) . . . . no
Cl1 Ru1 C5 C4 86.47(18) . . . . no
Cl1 Ru1 C5 C6 -93.9(2) . . . . no
C1 Ru1 C5 C4 -0.06(18) . . . . no
C1 Ru1 C5 C6 179.6(2) . . . . no
C13 Ru1 C5 C4 174.3(2) . . . . no
C13 Ru1 C5 C6 -6.0(4) . . . . no
C14 Ru1 C5 C4 -88.3(3) . . . . no
C14 Ru1 C5 C6 91.4(3) . . . . no
C15 Ru1 C5 C4 -87.4(2) . . . . no
C15 Ru1 C5 C6 92.3(2) . . . . no
C16 Ru1 C5 C4 -114.97(19) . . . . no
C16 Ru1 C5 C6 64.7(2) . . . . no
C17 Ru1 C5 C4 -152.71(19) . . . . no
C17 Ru1 C5 C6 27.0(2) . . . . no
C18 Ru1 C5 C4 179.58(18) . . . . no
C18 Ru1 C5 C6 -0.8(3) . . . . no
Cl1 Ru1 C13 C12 -18.4(3) . . . . no
Cl1 Ru1 C13 C14 -133.42(18) . . . . no
Cl1 Ru1 C13 C18 95.41(17) . . . . no
C1 Ru1 C13 C12 67.0(3) . . . . no
C1 Ru1 C13 C14 -48.0(2) . . . . no
C1 Ru1 C13 C18 -179.18(17) . . . . no
C5 Ru1 C13 C12 -106.0(3) . . . . no
C5 Ru1 C13 C14 139.0(2) . . . . no
C5 Ru1 C13 C18 7.8(3) . . . . no
C14 Ru1 C13 C12 115.0(4) . . . . no
C14 Ru1 C13 C18 -131.2(3) . . . . no
C15 Ru1 C13 C12 143.1(3) . . . . no
C15 Ru1 C13 C14 28.09(18) . . . . no
C15 Ru1 C13 C18 -103.1(2) . . . . no
C16 Ru1 C13 C12 -179.4(3) . . . . no
C16 Ru1 C13 C14 65.53(19) . . . . no
C16 Ru1 C13 C18 -65.64(18) . . . . no
C17 Ru1 C13 C12 -142.5(3) . . . . no
C17 Ru1 C13 C14 102.4(2) . . . . no
C17 Ru1 C13 C18 -28.74(17) . . . . no
C18 Ru1 C13 C12 -113.8(3) . . . . no
C18 Ru1 C13 C14 131.2(3) . . . . no
Cl1 Ru1 C14 C13 52.33(19) . . . . no
Cl1 Ru1 C14 C15 -173.00(14) . . . . no
C1 Ru1 C14 C13 143.19(19) . . . . no
C1 Ru1 C14 C15 -82.13(18) . . . . no
C5 Ru1 C14 C13 -133.4(3) . . . . no
C5 Ru1 C14 C15 1.3(4) . . . . no
C13 Ru1 C14 C15 134.7(3) . . . . no
C15 Ru1 C14 C13 -134.7(3) . . . . no
C16 Ru1 C14 C13 -104.4(2) . . . . no
C16 Ru1 C14 C15 30.32(16) . . . . no
C17 Ru1 C14 C13 -66.06(18) . . . . no
C17 Ru1 C14 C15 68.61(17) . . . . no
C18 Ru1 C14 C13 -29.82(18) . . . . no
C18 Ru1 C14 C15 104.85(19) . . . . no
Cl1 Ru1 C15 C14 13.0(3) . . . . no
Cl1 Ru1 C15 C16 143.88(14) . . . . no
C1 Ru1 C15 C14 102.94(18) . . . . no
C1 Ru1 C15 C16 -126.22(16) . . . . no
C5 Ru1 C15 C14 -179.44(16) . . . . no
C5 Ru1 C15 C16 -48.59(19) . . . . no
C13 Ru1 C15 C14 -26.72(17) . . . . no
C13 Ru1 C15 C16 104.12(17) . . . . no
C14 Ru1 C15 C16 130.8(2) . . . . no
C16 Ru1 C15 C14 -130.8(2) . . . . no
C17 Ru1 C15 C14 -99.43(18) . . . . no
C17 Ru1 C15 C16 31.41(15) . . . . no
C18 Ru1 C15 C14 -63.17(18) . . . . no
C18 Ru1 C15 C16 67.67(16) . . . . no
Cl1 Ru1 C16 C15 -127.0(2) . . . . no
Cl1 Ru1 C16 C17 1.3(3) . . . . no
Cl1 Ru1 C16 C19 116.0(2) . . . . no
C1 Ru1 C16 C15 62.45(18) . . . . no
C1 Ru1 C16 C17 -169.28(16) . . . . no
C1 Ru1 C16 C19 -54.5(3) . . . . no
C5 Ru1 C16 C15 139.51(16) . . . . no
C5 Ru1 C16 C17 -92.22(17) . . . . no
C5 Ru1 C16 C19 22.5(3) . . . . no
C13 Ru1 C16 C15 -64.51(16) . . . . no
C13 Ru1 C16 C17 63.76(17) . . . . no
C13 Ru1 C16 C19 178.5(3) . . . . no
C14 Ru1 C16 C15 -29.75(16) . . . . no
C14 Ru1 C16 C17 98.52(17) . . . . no
C14 Ru1 C16 C19 -146.7(3) . . . . no
C15 Ru1 C16 C17 128.3(2) . . . . no
C15 Ru1 C16 C19 -117.0(3) . . . . no
C17 Ru1 C16 C15 -128.3(2) . . . . no
C17 Ru1 C16 C19 114.7(3) . . . . no
C18 Ru1 C16 C15 -100.68(18) . . . . no
C18 Ru1 C16 C17 27.58(16) . . . . no
C18 Ru1 C16 C19 142.3(3) . . . . no
Cl1 Ru1 C17 C16 -179.46(13) . . . . no
Cl1 Ru1 C17 C18 -45.54(18) . . . . no
C1 Ru1 C17 C16 20.6(3) . . . . no
C1 Ru1 C17 C18 154.5(2) . . . . no
C5 Ru1 C17 C16 89.72(16) . . . . no
C5 Ru1 C17 C18 -136.36(17) . . . . no
C13 Ru1 C17 C16 -104.93(18) . . . . no
C13 Ru1 C17 C18 28.99(17) . . . . no
C14 Ru1 C17 C16 -69.52(17) . . . . no
C14 Ru1 C17 C18 64.40(18) . . . . no
C15 Ru1 C17 C16 -31.72(16) . . . . no
C15 Ru1 C17 C18 102.20(19) . . . . no
C16 Ru1 C17 C18 133.9(2) . . . . no
C18 Ru1 C17 C16 -133.9(2) . . . . no
Cl1 Ru1 C18 C13 -85.64(17) . . . . no
Cl1 Ru1 C18 C17 142.13(15) . . . . no
C5 Ru1 C18 C13 -176.25(17) . . . . no
C5 Ru1 C18 C17 51.51(19) . . . . no
C13 Ru1 C18 C17 -132.2(3) . . . . no
C14 Ru1 C18 C13 28.80(18) . . . . no
C14 Ru1 C18 C17 -103.44(19) . . . . no
C15 Ru1 C18 C13 65.52(19) . . . . no
C15 Ru1 C18 C17 -66.72(17) . . . . no
C16 Ru1 C18 C13 103.72(19) . . . . no
C16 Ru1 C18 C17 -28.51(16) . . . . no
C17 Ru1 C18 C13 132.2(3) . . . . no
C8 O1 C7 C6 178.2(2) . . . . no
C8 O1 C7 C9 -2.6(4) . . . . no
C3 N1 C1 Ru1 177.87(17) . . . . no
C3 N1 C1 N2 -0.5(3) . . . . no
C4 N1 C1 Ru1 -0.8(3) . . . . no
C4 N1 C1 N2 -179.1(2) . . . . no
C1 N1 C3 C2 0.6(3) . . . . no
C4 N1 C3 C2 179.0(3) . . . . no
C1 N1 C4 C5 0.7(3) . . . . no
C1 N1 C4 C10 -178.0(3) . . . . no
C3 N1 C4 C5 -177.6(3) . . . . no
C3 N1 C4 C10 3.7(4) . . . . no
C2 N2 C1 Ru1 -177.7(2) . . . . no
C2 N2 C1 N1 0.2(3) . . . . no
C11 N2 C1 Ru1 -2.3(4) . . . . no
C11 N2 C1 N1 175.6(3) . . . . no
C1 N2 C2 C3 0.2(3) . . . . no
C11 N2 C2 C3 -175.2(3) . . . . no
N2 C2 C3 N1 -0.5(3) . . . . no
N1 C4 C5 Ru1 -0.3(3) . . . . no
N1 C4 C5 C6 180.0(2) . . . . no
C10 C4 C5 Ru1 178.4(2) . . . . no
C10 C4 C5 C6 -1.3(4) . . . . no
N1 C4 C10 C9 179.7(3) . . . . no
C5 C4 C10 C9 1.2(4) . . . . no
Ru1 C5 C6 C7 -178.93(19) . . . . no
C4 C5 C6 C7 0.7(4) . . . . no
C5 C6 C7 O1 179.2(2) . . . . no
C5 C6 C7 C9 -0.1(4) . . . . no
O1 C7 C9 C10 -179.3(3) . . . . no
C6 C7 C9 C10 -0.1(4) . . . . no
C7 C9 C10 C4 -0.4(4) . . . . no
Ru1 C13 C14 C15 -49.6(3) . . . . no
C12 C13 C14 Ru1 -125.9(3) . . . . no
C12 C13 C14 C15 -175.5(3) . . . . no
C18 C13 C14 Ru1 53.4(2) . . . . no
C18 C13 C14 C15 3.8(4) . . . . no
Ru1 C13 C18 C17 54.9(2) . . . . no
C12 C13 C18 Ru1 125.1(3) . . . . no
C12 C13 C18 C17 180.0(3) . . . . no
C14 C13 C18 Ru1 -54.1(2) . . . . no
C14 C13 C18 C17 0.7(4) . . . . no
Ru1 C14 C15 C16 -57.6(2) . . . . no
C13 C14 C15 Ru1 52.3(3) . . . . no
C13 C14 C15 C16 -5.3(4) . . . . no
Ru1 C15 C16 C17 -57.2(2) . . . . no
Ru1 C15 C16 C19 126.1(3) . . . . no
C14 C15 C16 Ru1 59.3(3) . . . . no
C14 C15 C16 C17 2.1(4) . . . . no
C14 C15 C16 C19 -174.6(3) . . . . no
Ru1 C16 C17 C18 -53.4(2) . . . . no
C15 C16 C17 Ru1 55.9(2) . . . . no
C15 C16 C17 C18 2.4(4) . . . . no
C19 C16 C17 Ru1 -127.3(2) . . . . no
C19 C16 C17 C18 179.3(3) . . . . no
Ru1 C16 C19 C20 63.6(3) . . . . no
Ru1 C16 C19 C21 -173.1(2) . . . . no
C15 C16 C19 C20 -27.6(4) . . . . no
C15 C16 C19 C21 95.7(3) . . . . no
C17 C16 C19 C20 155.8(3) . . . . no
C17 C16 C19 C21 -80.9(3) . . . . no
Ru1 C17 C18 C13 -56.0(2) . . . . no
C16 C17 C18 Ru1 52.1(2) . . . . no
C16 C17 C18 C13 -3.9(4) . . . . no

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
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C11 H11B Cl1 0.9800 2.7600 3.595(3) 144.00 2_655 yes

# Loop Mechanism for Extra Tables(s)


#===END
####################################################################### 
# 
# 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_compound_7
_database_code_depnum_ccdc_archive 'CCDC 1441835'
_audit_update_record             
;
2015-12-10 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;
#_database_code_depnum_ccdc_archive 'CCDC ???'
#TrackingRef '???.cif'
#===============================================================================

_audit_creation_method           SHELXL-2014/7
_chemical_name_common            ?
_chemical_melting_point          418 #decomposition
_chemical_formula_moiety         'C32 H12 B F24 1-, C40 H44 Br2 Cl N4 Ru2 1+'
_chemical_formula_sum            'C72 H56 B Br2 Cl F24 N4 Ru2'
_chemical_formula_weight         1841.42

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'
Br Br -0.2901 2.4595 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.8063(3)
_cell_length_b                   13.2266(3)
_cell_length_c                   41.5510(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.2530(10)
_cell_angle_gamma                90
_cell_volume                     7526.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    40852
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      27.5

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.462
_exptl_crystal_size_mid          0.385
_exptl_crystal_size_min          0.172
_exptl_absorpt_coefficient_mu    1.602
_shelx_estimated_absorpt_T_min   0.525
_shelx_estimated_absorpt_T_max   0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_detector                 CCD
_diffrn_measurement_device       'AFC7: Eulerian 4 circle'
_diffrn_measurement_device_type  
;
 Rigaku Saturn724+ CCD (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from φ-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_details      
;
scan:
	Number of images: 800
	           Slice: -120.0000 - 280.0000
	     Image width: 0.5000
	        Exp time: 60.0000
	   Rotation axis: Phi
	           Omega: -15.0000
	             Chi: -25.0000
	             Phi: 0.0000
	             XTD: 48.9600
	          2theta: -25.0000
scan:
	Number of images: 800
	           Slice: -120.0000 - 280.0000
	     Image width: 0.5000
	        Exp time: 60.0000
	   Rotation axis: Phi
	           Omega: -30.0000
	             Chi: -10.0000
	             Phi: 0.0000
	             XTD: 48.9600
	          2theta: -25.0000
scan:
	Number of images: 800
	           Slice: -120.0000 - 280.0000
	     Image width: 0.5000
	        Exp time: 12.0000
	   Rotation axis: Phi
	           Omega: -10.0000
	             Chi: -10.0000
	             Phi: 0.0000
	             XTD: 48.9600
	          2theta: -12.0000

;
_diffrn_orient_matrix_UB_11      -0.004798
_diffrn_orient_matrix_UB_12      0.023601
_diffrn_orient_matrix_UB_13      -0.068929
_diffrn_orient_matrix_UB_21      -0.061176
_diffrn_orient_matrix_UB_22      0.040552
_diffrn_orient_matrix_UB_23      0.018143
_diffrn_orient_matrix_UB_31      0.013852
_diffrn_orient_matrix_UB_32      0.019754
_diffrn_orient_matrix_UB_33      0.002555
_diffrn_orient_matrix_type       d*Trek

_diffrn_reflns_number            138680
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         1.617
_diffrn_reflns_theta_max         26.999
_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             16437
_reflns_number_gt                14732
_reflns_threshold_expression     'I > 2σ(I)'

_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 r15 (Rigaku, 2011)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_structure_solution    'SHELXLT (Sheldrick, 2014)'
_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)+(0.0694P)²+5.7249P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16437
_refine_ls_number_parameters     1197
_refine_ls_number_restraints     384
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1428
_refine_ls_wR_factor_gt          0.1381
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.124
_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
Ru1 Ru 0.21725(2) 0.39087(2) 0.09746(2) 0.05211(9) Uani 1 1 d . . . . .
Ru2 Ru 0.06663(2) 0.31301(2) 0.18200(2) 0.05294(9) Uani 1 1 d . . . . .
Cl1 Cl 0.14111(6) 0.27557(7) 0.13295(2) 0.05599(19) Uani 1 1 d . . . . .
Br1 Br -0.00302(6) 0.73370(5) 0.14679(2) 0.1218(2) Uani 1 1 d . . . . .
Br2 Br 0.28951(7) 0.69688(5) 0.20080(2) 0.1359(3) Uani 1 1 d . . . . .
N1 N 0.1024(3) 0.2477(3) 0.04479(8) 0.0708(8) Uani 1 1 d . . . . .
N2 N 0.0299(3) 0.3848(3) 0.05571(9) 0.0752(9) Uani 1 1 d . . . . .
C1 C 0.3643(3) 0.3134(3) 0.11364(13) 0.0765(12) Uani 1 1 d . . . . .
C2 C 0.3528(3) 0.4000(4) 0.13298(10) 0.0740(12) Uani 1 1 d . . . . .
H21 H 0.3583 0.3927 0.1554 0.089 Uiso 1 1 calc R U . . .
C3 C 0.3336(3) 0.4955(3) 0.11959(10) 0.0682(10) Uani 1 1 d . . . . .
H31 H 0.3305 0.5511 0.1331 0.082 Uiso 1 1 calc R U . . .
C4 C 0.3186(3) 0.5086(3) 0.08528(9) 0.0654(9) Uani 1 1 d . . . . .
C5 C 0.3287(3) 0.4222(3) 0.06612(10) 0.0690(10) Uani 1 1 d . . . . .
H51 H 0.3182 0.4275 0.0436 0.083 Uiso 1 1 calc R U . . .
C6 C 0.3546(3) 0.3269(3) 0.08067(13) 0.0774(12) Uani 1 1 d . . . . .
H61 H 0.3653 0.2723 0.0675 0.093 Uiso 1 1 calc R U . . .
C7 C 0.3816(4) 0.2111(5) 0.12927(19) 0.122(2) Uani 1 1 d . . . . .
H71 H 0.4152 0.2191 0.1508 0.182 Uiso 1 1 calc R U . . .
H72 H 0.4205 0.1707 0.1166 0.182 Uiso 1 1 calc R U . . .
H73 H 0.3201 0.1782 0.1304 0.182 Uiso 1 1 calc R U . . .
C8 C 0.3034(4) 0.6131(4) 0.07084(14) 0.0930(15) Uani 1 1 d . . . . .
H81 H 0.2711 0.6540 0.0860 0.112 Uiso 1 1 calc R U . . .
C9 C 0.4035(5) 0.6597(5) 0.0689(2) 0.141(3) Uani 1 1 d . . . . .
H91 H 0.3958 0.7231 0.0576 0.211 Uiso 1 1 calc R U . . .
H92 H 0.4417 0.6147 0.0574 0.211 Uiso 1 1 calc R U . . .
H93 H 0.4362 0.6707 0.0904 0.211 Uiso 1 1 calc R U . . .
C10 C 0.2394(6) 0.6156(6) 0.03814(17) 0.138(3) Uani 1 1 d . . . . .
H101 H 0.2282 0.6845 0.0314 0.208 Uiso 1 1 calc R U . . .
H102 H 0.1780 0.5836 0.0401 0.208 Uiso 1 1 calc R U . . .
H103 H 0.2716 0.5803 0.0223 0.208 Uiso 1 1 calc R U . . .
C11 C 0.1152(3) 0.3336(3) 0.06262(9) 0.0615(9) Uani 1 1 d . . . . .
C12 C 0.0098(4) 0.2480(5) 0.02706(12) 0.0956(15) Uani 1 1 d . . . . .
H121 H -0.0163 0.1976 0.0130 0.115 Uiso 1 1 calc R U . . .
C13 C -0.0343(4) 0.3322(5) 0.03373(13) 0.0989(16) Uani 1 1 d . . . . .
H131 H -0.0969 0.3524 0.0252 0.119 Uiso 1 1 calc R U . . .
C14 C 0.1688(4) 0.1635(4) 0.04624(13) 0.0860(13) Uani 1 1 d . . . . .
H141 H 0.1341 0.1039 0.0383 0.129 Uiso 1 1 calc R U . . .
H142 H 0.1971 0.1528 0.0683 0.129 Uiso 1 1 calc R U . . .
H143 H 0.2197 0.1776 0.0331 0.129 Uiso 1 1 calc R U . . .
C15 C 0.0191(3) 0.4711(4) 0.07494(11) 0.0753(11) Uani 1 1 d . . . . .
C16 C 0.1017(3) 0.4909(3) 0.09746(9) 0.0650(9) Uani 1 1 d . . . . .
C17 C 0.0939(3) 0.5736(3) 0.11817(11) 0.0730(10) Uani 1 1 d . . . . .
H171 H 0.1468 0.5923 0.1331 0.088 Uiso 1 1 calc R U . . .
C18 C 0.0064(4) 0.6278(4) 0.11634(13) 0.0859(13) Uani 1 1 d . . . . .
C19 C -0.0726(4) 0.6057(4) 0.09403(16) 0.1038(18) Uani 1 1 d . . . . .
H191 H -0.1296 0.6436 0.0933 0.125 Uiso 1 1 calc R U . . .
C20 C -0.0666(4) 0.5262(4) 0.07253(14) 0.0989(16) Uani 1 1 d . . . . .
H201 H -0.1188 0.5104 0.0569 0.119 Uiso 1 1 calc R U . . .
N3 N 0.1785(3) 0.1100(3) 0.20380(9) 0.0727(9) Uani 1 1 d . . . . .
N4 N 0.2567(2) 0.2477(3) 0.21462(8) 0.0701(9) Uani 1 1 d . . . . .
C21 C -0.0812(3) 0.2697(4) 0.15444(13) 0.0844(14) Uani 1 1 d . . . . .
C22 C -0.0665(3) 0.3759(4) 0.15242(11) 0.0778(12) Uani 1 1 d . . . . .
H221 H -0.0710 0.4066 0.1321 0.093 Uiso 1 1 calc R U . . .
C23 C -0.0454(3) 0.4344(3) 0.18008(10) 0.0674(9) Uani 1 1 d . . . . .
H231 H -0.0387 0.5041 0.1782 0.081 Uiso 1 1 calc R U . . .
C24 C -0.0341(3) 0.3891(3) 0.21132(10) 0.0616(9) Uani 1 1 d . . . . .
C25 C -0.0456(3) 0.2845(3) 0.21323(12) 0.0720(10) Uani 1 1 d . . . . .
H251 H -0.0358 0.2526 0.2333 0.086 Uiso 1 1 calc R U . . .
C26 C -0.0725(3) 0.2261(4) 0.18452(15) 0.0837(14) Uani 1 1 d . . . . .
H261 H -0.0843 0.1572 0.1863 0.100 Uiso 1 1 calc R U . . .
C27 C -0.0995(4) 0.2069(6) 0.12380(17) 0.135(3) Uani 1 1 d . . . . .
H271 H -0.1436 0.2422 0.1080 0.202 Uiso 1 1 calc R U . . .
H272 H -0.1275 0.1432 0.1287 0.202 Uiso 1 1 calc R U . . .
H273 H -0.0388 0.1955 0.1153 0.202 Uiso 1 1 calc R U . . .
C28 C -0.0146(3) 0.4567(4) 0.24102(11) 0.0793(11) Uani 1 1 d . . . . .
H281 H 0.0338 0.5073 0.2365 0.095 Uiso 1 1 calc R U . . .
C29 C 0.0253(5) 0.4022(5) 0.27168(14) 0.121(2) Uani 1 1 d . . . . .
H291 H 0.0392 0.4502 0.2890 0.181 Uiso 1 1 calc R U . . .
H292 H 0.0841 0.3673 0.2683 0.181 Uiso 1 1 calc R U . . .
H293 H -0.0221 0.3543 0.2773 0.181 Uiso 1 1 calc R U . . .
C30 C -0.1094(6) 0.5125(7) 0.2449(2) 0.165(4) Uani 1 1 d . . . . .
H301 H -0.1256 0.5575 0.2269 0.248 Uiso 1 1 calc R U . . .
H302 H -0.1011 0.5507 0.2648 0.248 Uiso 1 1 calc R U . . .
H303 H -0.1612 0.4644 0.2456 0.248 Uiso 1 1 calc R U . . .
C31 C 0.1686(3) 0.2112(3) 0.20219(9) 0.0632(9) Uani 1 1 d . . . . .
C32 C 0.2723(4) 0.0853(5) 0.21708(13) 0.0932(15) Uani 1 1 d . . . . .
H321 H 0.2967 0.0202 0.2207 0.112 Uiso 1 1 calc R U . . .
C33 C 0.3216(4) 0.1701(5) 0.22369(12) 0.0939(16) Uani 1 1 d . . . . .
H331 H 0.3866 0.1763 0.2326 0.113 Uiso 1 1 calc R U . . .
C34 C 0.1041(4) 0.0375(4) 0.19255(14) 0.0918(14) Uani 1 1 d . . . . .
H341 H 0.1334 -0.0278 0.1909 0.138 Uiso 1 1 calc R U . . .
H342 H 0.0725 0.0577 0.1716 0.138 Uiso 1 1 calc R U . . .
H343 H 0.0569 0.0342 0.2076 0.138 Uiso 1 1 calc R U . . .
C35 C 0.1855(3) 0.4027(3) 0.19901(8) 0.0600(9) Uani 1 1 d . . . . .
C36 C 0.2689(3) 0.3526(4) 0.21346(9) 0.0681(10) Uani 1 1 d . . . . .
C37 C 0.3639(4) 0.5035(5) 0.22006(11) 0.1000(19) Uani 1 1 d . . . . .
H371 H 0.4223 0.5374 0.2262 0.120 Uiso 1 1 calc R U . . .
C38 C 0.2821(4) 0.5545(4) 0.20670(11) 0.0878(15) Uani 1 1 d . . . . .
C39 C 0.1927(3) 0.5070(3) 0.19632(9) 0.0702(10) Uani 1 1 d . . . . .
H391 H 0.1389 0.5450 0.1877 0.084 Uiso 1 1 calc R U . . .
C40 C 0.3571(3) 0.4015(5) 0.22403(11) 0.0871(15) Uani 1 1 d . . . . .
H401 H 0.4105 0.3649 0.2337 0.105 Uiso 1 1 calc R U . . .
B1 B 0.6259(3) 0.9559(3) 0.10982(8) 0.0458(7) Uani 1 1 d . . . . .
C41 C 0.5098(2) 0.9437(2) 0.09612(7) 0.0470(6) Uani 1 1 d . . . . .
C42 C 0.4750(2) 0.9512(3) 0.06318(8) 0.0517(7) Uani 1 1 d . . . . .
H421 H 0.5198 0.9592 0.0484 0.062 Uiso 1 1 calc R U . . .
C43 C 0.3761(3) 0.9472(3) 0.05149(8) 0.0567(8) Uani 1 1 d . . . . .
C44 C 0.3069(3) 0.9348(3) 0.07257(9) 0.0629(9) Uani 1 1 d . . . . .
H441 H 0.2408 0.9307 0.0649 0.075 Uiso 1 1 calc R U . . .
C45 C 0.3391(3) 0.9287(3) 0.10539(9) 0.0593(8) Uani 1 1 d . . . . .
C46 C 0.4379(2) 0.9328(3) 0.11689(8) 0.0535(7) Uani 1 1 d . . . . .
H461 H 0.4571 0.9281 0.1391 0.064 Uiso 1 1 calc R U . . .
C47 C 0.3453(2) 0.9562(3) 0.01587(10) 0.0842(13) Uani 1 1 d D . . . .
F1 F 0.2559(3) 0.9258(7) 0.00643(16) 0.156(4) Uani 0.8 1 d D U P . .
F2 F 0.4020(4) 0.9074(6) -0.00186(13) 0.118(2) Uani 0.8 1 d D U P . .
F3 F 0.3499(6) 1.0504(4) 0.00634(15) 0.136(3) Uani 0.8 1 d D U P . .
F1' F 0.2516(5) 0.976(2) 0.0105(5) 0.115(10) Uani 0.2 1 d D U P . .
F2' F 0.3875(17) 1.0246(16) -0.0004(5) 0.141(13) Uani 0.2 1 d D U P . .
F3' F 0.357(2) 0.8691(11) 0.0018(6) 0.152(14) Uani 0.2 1 d D U P . .
C48 C 0.2640(3) 0.9171(3) 0.12807(9) 0.0904(15) Uani 1 1 d D . . . .
F4 F 0.2962(9) 0.9089(8) 0.15899(12) 0.095(2) Uani 0.6 1 d D U P . .
F5 F 0.2065(6) 0.9964(7) 0.1257(3) 0.147(5) Uani 0.6 1 d D U P . .
F6 F 0.2082(8) 0.8379(6) 0.1212(3) 0.150(5) Uani 0.6 1 d D U P . .
F4' F 0.3003(14) 0.9464(15) 0.15722(17) 0.147(8) Uani 0.4 1 d D U P . .
F5' F 0.1810(8) 0.9652(13) 0.1215(5) 0.167(9) Uani 0.4 1 d D U P . .
F6' F 0.2430(14) 0.8211(6) 0.1307(5) 0.218(12) Uani 0.4 1 d D U P . .
C49 C 0.6952(2) 0.9116(2) 0.08393(7) 0.0466(6) Uani 1 1 d . . . . .
C50 C 0.7876(2) 0.9510(3) 0.08065(8) 0.0550(8) Uani 1 1 d . . . . .
H501 H 0.8072 1.0107 0.0914 0.066 Uiso 1 1 calc R U . . .
C51 C 0.8509(3) 0.9037(3) 0.06186(9) 0.0603(8) Uani 1 1 d . . . . .
C52 C 0.8244(3) 0.8155(3) 0.04515(9) 0.0619(9) Uani 1 1 d . . . . .
H521 H 0.8670 0.7834 0.0328 0.074 Uiso 1 1 calc R U . . .
C53 C 0.7326(3) 0.7765(3) 0.04741(8) 0.0551(8) Uani 1 1 d . . . . .
C54 C 0.6703(2) 0.8224(2) 0.06650(8) 0.0516(7) Uani 1 1 d . . . . .
H541 H 0.6097 0.7931 0.0679 0.062 Uiso 1 1 calc R U . . .
C55 C 0.9483(3) 0.9478(3) 0.05873(9) 0.0891(14) Uani 1 1 d D . . . .
F7 F 0.9776(6) 1.0234(7) 0.0776(2) 0.143(4) Uani 0.65 1 d D U P . .
F8 F 1.0169(4) 0.8790(6) 0.0634(3) 0.146(4) Uani 0.65 1 d D U P . .
F9 F 0.9555(6) 0.9773(8) 0.02904(13) 0.138(3) Uani 0.65 1 d D U P . .
F7' F 0.9901(9) 0.9700(13) 0.08788(17) 0.119(5) Uani 0.35 1 d D U P . .
F8' F 1.0133(10) 0.8957(12) 0.0456(5) 0.179(12) Uani 0.35 1 d D U P . .
F9' F 0.9409(9) 1.0361(9) 0.0445(5) 0.166(8) Uani 0.35 1 d D U P . .
C56 C 0.6999(2) 0.6837(3) 0.02874(8) 0.0761(11) Uani 1 1 d D . . . .
F10 F 0.6697(5) 0.6140(3) 0.04756(14) 0.148(3) Uani 0.9 1 d D U P . .
F11 F 0.6273(4) 0.6996(4) 0.00575(13) 0.132(2) Uani 0.9 1 d D U P . .
F12 F 0.7680(3) 0.6391(4) 0.01442(11) 0.1118(16) Uani 0.9 1 d D U P . .
F10' F 0.706(2) 0.5958(11) 0.0435(6) 0.074(11) Uani 0.1 1 d D U P . .
F11' F 0.6064(6) 0.696(2) 0.0191(7) 0.126(19) Uani 0.1 1 d D U P . .
F12' F 0.740(2) 0.671(2) 0.0022(5) 0.113(17) Uani 0.1 1 d D U P . .
C57 C 0.6387(2) 1.0781(2) 0.11621(8) 0.0478(7) Uani 1 1 d . . . . .
C58 C 0.6390(2) 1.1221(3) 0.14684(9) 0.0542(7) Uani 1 1 d . . . . .
H581 H 0.6370 1.0802 0.1647 0.065 Uiso 1 1 calc R U . . .
C59 C 0.6421(3) 1.2264(3) 0.15153(10) 0.0638(9) Uani 1 1 d . . . . .
C60 C 0.6433(3) 1.2908(3) 0.12527(11) 0.0709(10) Uani 1 1 d . . . . .
H601 H 0.6454 1.3605 0.1283 0.085 Uiso 1 1 calc R U . . .
C61 C 0.6414(3) 1.2503(3) 0.09475(10) 0.0639(9) Uani 1 1 d . . . . .
C62 C 0.6398(2) 1.1457(3) 0.09034(8) 0.0547(7) Uani 1 1 d . . . . .
H621 H 0.6394 1.1200 0.0695 0.066 Uiso 1 1 calc R U . . .
C63 C 0.6439(3) 1.2685(3) 0.18484(11) 0.0870(14) Uani 1 1 d D . . . .
F13 F 0.6944(5) 1.2127(4) 0.20673(11) 0.111(2) Uani 0.7 1 d D U P . .
F14 F 0.6942(5) 1.3520(4) 0.18910(14) 0.130(2) Uani 0.7 1 d D U P . .
F15 F 0.5597(4) 1.2823(9) 0.1945(2) 0.246(7) Uani 0.7 1 d D U P . .
F13' F 0.7222(6) 1.2685(15) 0.2056(3) 0.228(14) Uani 0.3 1 d D U P . .
F14' F 0.5800(8) 1.2192(7) 0.1993(3) 0.089(4) Uani 0.3 1 d D U P . .
F15' F 0.6060(12) 1.3587(5) 0.1845(3) 0.124(6) Uani 0.3 1 d D U P . .
C64 C 0.6413(3) 1.3186(3) 0.06574(12) 0.0931(15) Uani 1 1 d D . . . .
F16 F 0.7111(6) 1.2953(7) 0.0490(2) 0.130(3) Uani 0.6 1 d D U P . .
F17 F 0.6495(12) 1.4137(4) 0.0724(2) 0.210(7) Uani 0.6 1 d D U P . .
F18 F 0.5634(5) 1.3055(8) 0.04538(17) 0.128(4) Uani 0.6 1 d D U P . .
F16' F 0.6146(17) 1.2801(9) 0.03743(19) 0.205(11) Uani 0.4 1 d D U P . .
F17' F 0.7263(5) 1.3586(12) 0.0646(5) 0.169(8) Uani 0.4 1 d D U P . .
F18' F 0.5843(9) 1.3950(7) 0.0682(4) 0.132(5) Uani 0.4 1 d D U P . .
C65 C 0.6599(2) 0.8877(2) 0.14228(8) 0.0486(7) Uani 1 1 d . . . . .
C66 C 0.6175(3) 0.7938(3) 0.14769(9) 0.0601(8) Uani 1 1 d . . . . .
H661 H 0.5634 0.7728 0.1337 0.072 Uiso 1 1 calc R U . . .
C67 C 0.6532(3) 0.7314(3) 0.17310(10) 0.0690(10) Uani 1 1 d . . . . .
C68 C 0.7318(3) 0.7595(3) 0.19503(10) 0.0672(10) Uani 1 1 d . . . . .
H681 H 0.7547 0.7179 0.2124 0.081 Uiso 1 1 calc R U . . .
C69 C 0.7756(2) 0.8515(3) 0.19039(8) 0.0589(8) Uani 1 1 d . . . . .
C70 C 0.7405(2) 0.9130(3) 0.16438(8) 0.0525(7) Uani 1 1 d . . . . .
H701 H 0.7722 0.9738 0.1616 0.063 Uiso 1 1 calc R U . . .
C71 C 0.6071(3) 0.6300(4) 0.17690(11) 0.111(2) Uani 1 1 d D . . . .
F19 F 0.5170(5) 0.6228(7) 0.1638(3) 0.155(4) Uani 0.7 1 d D U P . .
F20 F 0.6044(9) 0.6031(8) 0.20682(14) 0.180(5) Uani 0.7 1 d D U P . .
F21 F 0.6559(10) 0.5596(5) 0.1643(4) 0.221(5) Uani 0.7 1 d D U P . .
F19' F 0.583(2) 0.5848(12) 0.1494(2) 0.160(9) Uani 0.3 1 d D U P . .
F20' F 0.6657(14) 0.5694(11) 0.1944(7) 0.167(11) Uani 0.3 1 d D U P . .
F21' F 0.5288(15) 0.6381(16) 0.1909(8) 0.261(15) Uani 0.3 1 d D U P . .
C72 C 0.8607(3) 0.8850(3) 0.21333(9) 0.0842(13) Uani 1 1 d D . . . .
F22 F 0.9398(4) 0.8879(6) 0.19959(19) 0.127(3) Uani 0.65 1 d D U P . .
F23 F 0.8550(5) 0.9780(4) 0.22248(19) 0.127(3) Uani 0.65 1 d D U P . .
F24 F 0.8806(8) 0.8309(7) 0.23912(19) 0.227(7) Uani 0.65 1 d D U P . .
F22' F 0.9218(8) 0.8120(7) 0.2207(3) 0.122(5) Uani 0.35 1 d D U P . .
F24' F 0.8350(8) 0.9074(13) 0.24133(16) 0.125(4) Uani 0.35 1 d D U P . .
F23' F 0.9109(10) 0.9604(10) 0.2049(3) 0.226(12) Uani 0.35 1 d D U P . .


_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 C11 2.035(4) . ?
Ru1 C16 2.073(4) . ?
Ru1 C5 2.177(4) . ?
Ru1 C4 2.195(4) . ?
Ru1 C3 2.228(4) . ?
Ru1 C2 2.235(4) . ?
Ru1 C6 2.266(4) . ?
Ru1 C1 2.297(4) . ?
Ru1 Cl1 2.4490(9) . ?
Ru2 C31 2.050(4) . ?
Ru2 C35 2.075(3) . ?
Ru2 C25 2.176(4) . ?
Ru2 C24 2.204(4) . ?
Ru2 C23 2.224(4) . ?
Ru2 C22 2.238(4) . ?
Ru2 C26 2.253(4) . ?
Ru2 C21 2.284(4) . ?
Ru2 Cl1 2.4467(9) . ?
Br1 C18 1.903(5) . ?
Br2 C38 1.904(5) . ?
N1 C11 1.355(5) . ?
N1 C12 1.393(6) . ?
N1 C14 1.440(6) . ?
N2 C11 1.358(5) . ?
N2 C13 1.378(6) . ?
N2 C15 1.412(6) . ?
C1 C6 1.371(7) . ?
C1 C2 1.419(7) . ?
C1 C7 1.508(7) . ?
C2 C3 1.392(6) . ?
C2 H21 0.9300 . ?
C3 C4 1.425(6) . ?
C3 H31 0.9300 . ?
C4 C5 1.410(6) . ?
C4 C8 1.510(6) . ?
C5 C6 1.425(6) . ?
C5 H51 0.9300 . ?
C6 H61 0.9300 . ?
C7 H71 0.9600 . ?
C7 H72 0.9600 . ?
C7 H73 0.9600 . ?
C8 C10 1.525(8) . ?
C8 C9 1.526(8) . ?
C8 H81 0.9800 . ?
C9 H91 0.9600 . ?
C9 H92 0.9600 . ?
C9 H93 0.9600 . ?
C10 H101 0.9600 . ?
C10 H102 0.9600 . ?
C10 H103 0.9600 . ?
C12 C13 1.316(8) . ?
C12 H121 0.9300 . ?
C13 H131 0.9300 . ?
C14 H141 0.9600 . ?
C14 H142 0.9600 . ?
C14 H143 0.9600 . ?
C15 C20 1.382(6) . ?
C15 C16 1.405(6) . ?
C16 C17 1.405(6) . ?
C17 C18 1.398(6) . ?
C17 H171 0.9300 . ?
C18 C19 1.371(8) . ?
C19 C20 1.390(8) . ?
C19 H191 0.9300 . ?
C20 H201 0.9300 . ?
N3 C31 1.347(5) . ?
N3 C32 1.382(6) . ?
N3 C34 1.439(6) . ?
N4 C31 1.349(5) . ?
N4 C33 1.383(6) . ?
N4 C36 1.399(6) . ?
C21 C26 1.368(7) . ?
C21 C22 1.424(7) . ?
C21 C27 1.514(7) . ?
C22 C23 1.386(6) . ?
C22 H221 0.9300 . ?
C23 C24 1.420(6) . ?
C23 H231 0.9300 . ?
C24 C25 1.395(6) . ?
C24 C28 1.520(6) . ?
C25 C26 1.431(7) . ?
C25 H251 0.9300 . ?
C26 H261 0.9300 . ?
C27 H271 0.9600 . ?
C27 H272 0.9600 . ?
C27 H273 0.9600 . ?
C28 C29 1.506(7) . ?
C28 C30 1.530(8) . ?
C28 H281 0.9800 . ?
C29 H291 0.9600 . ?
C29 H292 0.9600 . ?
C29 H293 0.9600 . ?
C30 H301 0.9600 . ?
C30 H302 0.9600 . ?
C30 H303 0.9600 . ?
C32 C33 1.323(8) . ?
C32 H321 0.9300 . ?
C33 H331 0.9300 . ?
C34 H341 0.9600 . ?
C34 H342 0.9600 . ?
C34 H343 0.9600 . ?
C35 C39 1.390(6) . ?
C35 C36 1.397(6) . ?
C36 C40 1.400(5) . ?
C37 C40 1.363(8) . ?
C37 C38 1.371(8) . ?
C37 H371 0.9300 . ?
C38 C39 1.403(6) . ?
C39 H391 0.9300 . ?
C40 H401 0.9300 . ?
B1 C49 1.635(5) . ?
B1 C41 1.640(4) . ?
B1 C65 1.641(5) . ?
B1 C57 1.644(5) . ?
C41 C42 1.396(4) . ?
C41 C46 1.403(5) . ?
C42 C43 1.391(5) . ?
C42 H421 0.9300 . ?
C43 C44 1.385(5) . ?
C43 C47 1.493(5) . ?
C44 C45 1.382(5) . ?
C44 H441 0.9300 . ?
C45 C46 1.388(5) . ?
C45 C48 1.495(6) . ?
C46 H461 0.9300 . ?
C47 F2' 1.309(4) . ?
C47 F1 1.310(3) . ?
C47 F3' 1.310(4) . ?
C47 F1' 1.310(4) . ?
C47 F2 1.311(3) . ?
C47 F3 1.311(3) . ?
F1 F1' 0.69(2) . ?
F1 F3' 1.61(2) . ?
F2 F3' 0.83(3) . ?
F2 F2' 1.57(2) . ?
F3 F2' 0.71(3) . ?
F3 F1' 1.71(2) . ?
C48 F5' 1.310(4) . ?
C48 F4' 1.310(4) . ?
C48 F4 1.310(4) . ?
C48 F6' 1.311(4) . ?
C48 F6 1.311(4) . ?
C48 F5 1.312(4) . ?
F4 F4' 0.51(3) . ?
F4 F6' 1.748(18) . ?
F5 F5' 0.56(2) . ?
F6 F6' 0.62(2) . ?
F6 F5' 1.726(16) . ?
C49 C50 1.400(4) . ?
C49 C54 1.405(4) . ?
C50 C51 1.392(5) . ?
C50 H501 0.9300 . ?
C51 C52 1.384(5) . ?
C51 C55 1.487(6) . ?
C52 C53 1.383(5) . ?
C52 H521 0.9300 . ?
C53 C54 1.381(5) . ?
C53 C56 1.491(5) . ?
C54 H541 0.9300 . ?
C55 F7 1.304(4) . ?
C55 F8' 1.305(4) . ?
C55 F9' 1.308(4) . ?
C55 F7' 1.308(4) . ?
C55 F9 1.310(4) . ?
C55 F8 1.310(4) . ?
F7 F7' 0.831(14) . ?
F7 F9' 1.417(13) . ?
F8 F8' 0.770(19) . ?
F8 F7' 1.647(15) . ?
F9 F9' 1.044(17) . ?
F9 F8' 1.461(15) . ?
C56 F10 1.310(3) . ?
C56 F11 1.311(3) . ?
C56 F10' 1.311(3) . ?
C56 F12' 1.311(3) . ?
C56 F11' 1.312(3) . ?
C56 F12 1.314(3) . ?
F10 F10' 0.60(3) . ?
F10 F11' 1.75(2) . ?
F11 F11' 0.66(3) . ?
F11 F12' 1.63(2) . ?
F12 F12' 0.73(3) . ?
F12 F10' 1.67(2) . ?
C57 C58 1.399(5) . ?
C57 C62 1.400(5) . ?
C58 C59 1.393(5) . ?
C58 H581 0.9300 . ?
C59 C60 1.386(6) . ?
C59 C63 1.489(6) . ?
C60 C61 1.374(6) . ?
C60 H601 0.9300 . ?
C61 C62 1.395(5) . ?
C61 C64 1.506(6) . ?
C62 H621 0.9300 . ?
C63 F15 1.291(3) . ?
C63 F13' 1.294(4) . ?
C63 F15' 1.302(4) . ?
C63 F14' 1.303(4) . ?
C63 F13 1.303(3) . ?
C63 F14 1.304(3) . ?
F13 F13' 0.835(18) . ?
F13 F14' 1.573(12) . ?
F14 F15' 1.212(13) . ?
F14 F13' 1.331(16) . ?
F15 F14' 0.894(12) . ?
F15 F15' 1.292(12) . ?
C64 F17 1.290(4) . ?
C64 F16' 1.292(4) . ?
C64 F18 1.293(4) . ?
C64 F17' 1.294(4) . ?
C64 F18' 1.294(4) . ?
C64 F16 1.294(4) . ?
F16 F17' 1.063(16) . ?
F16 F16' 1.373(16) . ?
F17 F18' 0.929(13) . ?
F17 F17' 1.358(13) . ?
F18 F16' 0.883(19) . ?
F18 F18' 1.522(14) . ?
C65 C70 1.391(4) . ?
C65 C66 1.403(5) . ?
C66 C67 1.381(5) . ?
C66 H661 0.9300 . ?
C67 C68 1.377(6) . ?
C67 C71 1.502(6) . ?
C68 C69 1.384(5) . ?
C68 H681 0.9300 . ?
C69 C70 1.390(5) . ?
C69 C72 1.483(5) . ?
C70 H701 0.9300 . ?
C71 F21' 1.296(4) . ?
C71 F20' 1.296(4) . ?
C71 F19 1.296(4) . ?
C71 F19' 1.296(4) . ?
C71 F21 1.298(4) . ?
C71 F20 1.298(4) . ?
F19 F21' 1.14(3) . ?
F19 F19' 1.26(2) . ?
F20 F20' 1.14(2) . ?
F20 F21' 1.25(2) . ?
F21 F19' 1.164(18) . ?
F21 F20' 1.250(19) . ?
C72 F23' 1.288(4) . ?
C72 F24 1.289(3) . ?
C72 F24' 1.293(4) . ?
C72 F22' 1.293(4) . ?
C72 F23 1.294(4) . ?
C72 F22 1.295(3) . ?
F22 F23' 1.071(16) . ?
F22 F22' 1.377(12) . ?
F23 F23' 1.151(17) . ?
F23 F24' 1.272(13) . ?
F24 F22' 1.039(12) . ?
F24 F24' 1.201(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 Ru1 C16 76.94(16) . . ?
C11 Ru1 C5 97.09(15) . . ?
C16 Ru1 C5 118.72(17) . . ?
C11 Ru1 C4 120.30(15) . . ?
C16 Ru1 C4 93.44(16) . . ?
C5 Ru1 C4 37.63(15) . . ?
C11 Ru1 C3 157.38(16) . . ?
C16 Ru1 C3 96.79(16) . . ?
C5 Ru1 C3 66.54(14) . . ?
C4 Ru1 C3 37.58(15) . . ?
C11 Ru1 C2 159.49(18) . . ?
C16 Ru1 C2 123.06(17) . . ?
C5 Ru1 C2 77.82(15) . . ?
C4 Ru1 C2 66.99(15) . . ?
C3 Ru1 C2 36.33(16) . . ?
C11 Ru1 C6 99.97(17) . . ?
C16 Ru1 C6 155.88(17) . . ?
C5 Ru1 C6 37.33(17) . . ?
C4 Ru1 C6 67.15(16) . . ?
C3 Ru1 C6 76.79(16) . . ?
C2 Ru1 C6 63.91(18) . . ?
C11 Ru1 C1 123.30(17) . . ?
C16 Ru1 C1 159.45(18) . . ?
C5 Ru1 C1 66.10(17) . . ?
C4 Ru1 C1 79.54(16) . . ?
C3 Ru1 C1 65.91(17) . . ?
C2 Ru1 C1 36.47(17) . . ?
C6 Ru1 C1 34.96(18) . . ?
C11 Ru1 Cl1 83.40(11) . . ?
C16 Ru1 Cl1 90.49(11) . . ?
C5 Ru1 Cl1 150.24(13) . . ?
C4 Ru1 Cl1 156.24(10) . . ?
C3 Ru1 Cl1 118.68(11) . . ?
C2 Ru1 Cl1 91.33(11) . . ?
C6 Ru1 Cl1 113.10(13) . . ?
C1 Ru1 Cl1 88.66(12) . . ?
C31 Ru2 C35 76.30(16) . . ?
C31 Ru2 C25 98.43(15) . . ?
C35 Ru2 C25 119.20(16) . . ?
C31 Ru2 C24 121.50(15) . . ?
C35 Ru2 C24 94.45(14) . . ?
C25 Ru2 C24 37.14(15) . . ?
C31 Ru2 C23 158.09(15) . . ?
C35 Ru2 C23 96.67(16) . . ?
C25 Ru2 C23 66.53(16) . . ?
C24 Ru2 C23 37.41(15) . . ?
C31 Ru2 C22 160.55(18) . . ?
C35 Ru2 C22 122.26(18) . . ?
C25 Ru2 C22 78.15(17) . . ?
C24 Ru2 C22 66.57(16) . . ?
C23 Ru2 C22 36.18(16) . . ?
C31 Ru2 C26 101.04(18) . . ?
C35 Ru2 C26 156.67(18) . . ?
C25 Ru2 C26 37.65(18) . . ?
C24 Ru2 C26 66.81(16) . . ?
C23 Ru2 C26 77.11(17) . . ?
C22 Ru2 C26 64.5(2) . . ?
C31 Ru2 C21 124.38(19) . . ?
C35 Ru2 C21 158.83(19) . . ?
C25 Ru2 C21 66.23(19) . . ?
C24 Ru2 C21 78.79(15) . . ?
C23 Ru2 C21 65.78(17) . . ?
C22 Ru2 C21 36.69(19) . . ?
C26 Ru2 C21 35.09(19) . . ?
C31 Ru2 Cl1 82.45(10) . . ?
C35 Ru2 Cl1 90.12(10) . . ?
C25 Ru2 Cl1 150.18(13) . . ?
C24 Ru2 Cl1 156.02(11) . . ?
C23 Ru2 Cl1 118.68(11) . . ?
C22 Ru2 Cl1 91.14(12) . . ?
C26 Ru2 Cl1 112.70(14) . . ?
C21 Ru2 Cl1 88.53(13) . . ?
Ru2 Cl1 Ru1 129.28(4) . . ?
C11 N1 C12 109.5(4) . . ?
C11 N1 C14 126.0(3) . . ?
C12 N1 C14 124.2(4) . . ?
C11 N2 C13 110.9(4) . . ?
C11 N2 C15 115.8(3) . . ?
C13 N2 C15 132.7(4) . . ?
C6 C1 C2 117.2(4) . . ?
C6 C1 C7 122.5(5) . . ?
C2 C1 C7 120.2(5) . . ?
C6 C1 Ru1 71.3(2) . . ?
C2 C1 Ru1 69.4(2) . . ?
C7 C1 Ru1 127.8(3) . . ?
C3 C2 C1 122.3(4) . . ?
C3 C2 Ru1 71.6(2) . . ?
C1 C2 Ru1 74.1(2) . . ?
C3 C2 H21 118.8 . . ?
C1 C2 H21 118.8 . . ?
Ru1 C2 H21 127.7 . . ?
C2 C3 C4 120.5(4) . . ?
C2 C3 Ru1 72.1(2) . . ?
C4 C3 Ru1 69.9(2) . . ?
C2 C3 H31 119.8 . . ?
C4 C3 H31 119.8 . . ?
Ru1 C3 H31 130.9 . . ?
C5 C4 C3 117.0(4) . . ?
C5 C4 C8 122.4(4) . . ?
C3 C4 C8 120.3(4) . . ?
C5 C4 Ru1 70.5(2) . . ?
C3 C4 Ru1 72.5(2) . . ?
C8 C4 Ru1 132.8(3) . . ?
C4 C5 C6 121.0(4) . . ?
C4 C5 Ru1 71.9(2) . . ?
C6 C5 Ru1 74.7(2) . . ?
C4 C5 H51 119.5 . . ?
C6 C5 H51 119.5 . . ?
Ru1 C5 H51 125.7 . . ?
C1 C6 C5 121.7(4) . . ?
C1 C6 Ru1 73.7(2) . . ?
C5 C6 Ru1 67.9(2) . . ?
C1 C6 H61 119.1 . . ?
C5 C6 H61 119.1 . . ?
Ru1 C6 H61 132.3 . . ?
C1 C7 H71 109.5 . . ?
C1 C7 H72 109.5 . . ?
H71 C7 H72 109.5 . . ?
C1 C7 H73 109.5 . . ?
H71 C7 H73 109.5 . . ?
H72 C7 H73 109.5 . . ?
C4 C8 C10 114.2(5) . . ?
C4 C8 C9 108.1(5) . . ?
C10 C8 C9 111.7(6) . . ?
C4 C8 H81 107.5 . . ?
C10 C8 H81 107.5 . . ?
C9 C8 H81 107.5 . . ?
C8 C9 H91 109.5 . . ?
C8 C9 H92 109.5 . . ?
H91 C9 H92 109.5 . . ?
C8 C9 H93 109.5 . . ?
H91 C9 H93 109.5 . . ?
H92 C9 H93 109.5 . . ?
C8 C10 H101 109.5 . . ?
C8 C10 H102 109.5 . . ?
H101 C10 H102 109.5 . . ?
C8 C10 H103 109.5 . . ?
H101 C10 H103 109.5 . . ?
H102 C10 H103 109.5 . . ?
N1 C11 N2 104.7(3) . . ?
N1 C11 Ru1 137.0(3) . . ?
N2 C11 Ru1 117.9(3) . . ?
C13 C12 N1 108.0(4) . . ?
C13 C12 H121 126.0 . . ?
N1 C12 H121 126.0 . . ?
C12 C13 N2 106.9(4) . . ?
C12 C13 H131 126.6 . . ?
N2 C13 H131 126.6 . . ?
N1 C14 H141 109.5 . . ?
N1 C14 H142 109.5 . . ?
H141 C14 H142 109.5 . . ?
N1 C14 H143 109.5 . . ?
H141 C14 H143 109.5 . . ?
H142 C14 H143 109.5 . . ?
C20 C15 C16 124.4(5) . . ?
C20 C15 N2 122.4(4) . . ?
C16 C15 N2 113.1(4) . . ?
C17 C16 C15 115.8(4) . . ?
C17 C16 Ru1 128.0(3) . . ?
C15 C16 Ru1 116.2(3) . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 H171 120.1 . . ?
C16 C17 H171 120.1 . . ?
C19 C18 C17 122.4(5) . . ?
C19 C18 Br1 119.4(4) . . ?
C17 C18 Br1 118.2(4) . . ?
C18 C19 C20 119.3(5) . . ?
C18 C19 H191 120.4 . . ?
C20 C19 H191 120.4 . . ?
C15 C20 C19 118.2(5) . . ?
C15 C20 H201 120.9 . . ?
C19 C20 H201 120.9 . . ?
C31 N3 C32 109.8(4) . . ?
C31 N3 C34 125.7(4) . . ?
C32 N3 C34 124.5(4) . . ?
C31 N4 C33 111.1(4) . . ?
C31 N4 C36 116.6(3) . . ?
C33 N4 C36 132.0(4) . . ?
C26 C21 C22 118.2(4) . . ?
C26 C21 C27 121.6(6) . . ?
C22 C21 C27 120.1(6) . . ?
C26 C21 Ru2 71.2(2) . . ?
C22 C21 Ru2 69.9(2) . . ?
C27 C21 Ru2 127.1(3) . . ?
C23 C22 C21 121.3(4) . . ?
C23 C22 Ru2 71.4(2) . . ?
C21 C22 Ru2 73.4(2) . . ?
C23 C22 H221 119.4 . . ?
C21 C22 H221 119.4 . . ?
Ru2 C22 H221 128.1 . . ?
C22 C23 C24 120.6(4) . . ?
C22 C23 Ru2 72.4(2) . . ?
C24 C23 Ru2 70.5(2) . . ?
C22 C23 H231 119.7 . . ?
C24 C23 H231 119.7 . . ?
Ru2 C23 H231 129.9 . . ?
C25 C24 C23 118.1(4) . . ?
C25 C24 C28 123.1(4) . . ?
C23 C24 C28 118.8(4) . . ?
C25 C24 Ru2 70.4(2) . . ?
C23 C24 Ru2 72.1(2) . . ?
C28 C24 Ru2 131.2(3) . . ?
C24 C25 C26 120.5(4) . . ?
C24 C25 Ru2 72.5(2) . . ?
C26 C25 Ru2 74.1(2) . . ?
C24 C25 H251 119.7 . . ?
C26 C25 H251 119.7 . . ?
Ru2 C25 H251 125.4 . . ?
C21 C26 C25 121.2(4) . . ?
C21 C26 Ru2 73.7(2) . . ?
C25 C26 Ru2 68.3(2) . . ?
C21 C26 H261 119.4 . . ?
C25 C26 H261 119.4 . . ?
Ru2 C26 H261 131.5 . . ?
C21 C27 H271 109.5 . . ?
C21 C27 H272 109.5 . . ?
H271 C27 H272 109.5 . . ?
C21 C27 H273 109.5 . . ?
H271 C27 H273 109.5 . . ?
H272 C27 H273 109.5 . . ?
C29 C28 C24 114.4(4) . . ?
C29 C28 C30 111.5(5) . . ?
C24 C28 C30 107.7(4) . . ?
C29 C28 H281 107.6 . . ?
C24 C28 H281 107.6 . . ?
C30 C28 H281 107.6 . . ?
C28 C29 H291 109.5 . . ?
C28 C29 H292 109.5 . . ?
H291 C29 H292 109.5 . . ?
C28 C29 H293 109.5 . . ?
H291 C29 H293 109.5 . . ?
H292 C29 H293 109.5 . . ?
C28 C30 H301 109.5 . . ?
C28 C30 H302 109.5 . . ?
H301 C30 H302 109.5 . . ?
C28 C30 H303 109.5 . . ?
H301 C30 H303 109.5 . . ?
H302 C30 H303 109.5 . . ?
N3 C31 N4 104.8(4) . . ?
N3 C31 Ru2 137.2(3) . . ?
N4 C31 Ru2 117.5(3) . . ?
C33 C32 N3 108.3(5) . . ?
C33 C32 H321 125.8 . . ?
N3 C32 H321 125.8 . . ?
C32 C33 N4 105.9(4) . . ?
C32 C33 H331 127.0 . . ?
N4 C33 H331 127.0 . . ?
N3 C34 H341 109.5 . . ?
N3 C34 H342 109.5 . . ?
H341 C34 H342 109.5 . . ?
N3 C34 H343 109.5 . . ?
H341 C34 H343 109.5 . . ?
H342 C34 H343 109.5 . . ?
C39 C35 C36 116.2(4) . . ?
C39 C35 Ru2 127.0(3) . . ?
C36 C35 Ru2 116.7(3) . . ?
C35 C36 N4 112.9(3) . . ?
C35 C36 C40 123.6(5) . . ?
N4 C36 C40 123.4(4) . . ?
C40 C37 C38 118.0(4) . . ?
C40 C37 H371 121.0 . . ?
C38 C37 H371 121.0 . . ?
C37 C38 C39 123.5(5) . . ?
C37 C38 Br2 118.9(4) . . ?
C39 C38 Br2 117.5(4) . . ?
C35 C39 C38 119.3(5) . . ?
C35 C39 H391 120.4 . . ?
C38 C39 H391 120.4 . . ?
C37 C40 C36 119.3(5) . . ?
C37 C40 H401 120.3 . . ?
C36 C40 H401 120.3 . . ?
C49 B1 C41 111.3(2) . . ?
C49 B1 C65 102.3(3) . . ?
C41 B1 C65 113.4(3) . . ?
C49 B1 C57 113.5(3) . . ?
C41 B1 C57 103.5(2) . . ?
C65 B1 C57 113.2(3) . . ?
C42 C41 C46 115.3(3) . . ?
C42 C41 B1 122.3(3) . . ?
C46 C41 B1 122.2(3) . . ?
C43 C42 C41 122.8(3) . . ?
C43 C42 H421 118.6 . . ?
C41 C42 H421 118.6 . . ?
C44 C43 C42 120.6(3) . . ?
C44 C43 C47 120.2(3) . . ?
C42 C43 C47 119.2(3) . . ?
C45 C44 C43 117.9(3) . . ?
C45 C44 H441 121.0 . . ?
C43 C44 H441 121.0 . . ?
C44 C45 C46 121.2(3) . . ?
C44 C45 C48 117.7(3) . . ?
C46 C45 C48 121.1(3) . . ?
C45 C46 C41 122.2(3) . . ?
C45 C46 H461 118.9 . . ?
C41 C46 H461 118.9 . . ?
F2' C47 F1 121.5(12) . . ?
F2' C47 F3' 106.9(8) . . ?
F1 C47 F3' 76.1(11) . . ?
F2' C47 F1' 105.6(8) . . ?
F1 C47 F1' 30.4(11) . . ?
F3' C47 F1' 105.6(8) . . ?
F2' C47 F2 73.4(12) . . ?
F1 C47 F2 106.7(4) . . ?
F3' C47 F2 37.0(12) . . ?
F1' C47 F2 130.4(10) . . ?
F2' C47 F3 31.3(12) . . ?
F1 C47 F3 106.4(5) . . ?
F3' C47 F3 133.4(13) . . ?
F1' C47 F3 81.1(12) . . ?
F2 C47 F3 104.0(4) . . ?
F2' C47 C43 118.4(11) . . ?
F1 C47 C43 114.4(4) . . ?
F3' C47 C43 109.7(12) . . ?
F1' C47 C43 109.8(10) . . ?
F2 C47 C43 113.7(4) . . ?
F3 C47 C43 110.9(4) . . ?
F1' F1 C47 74.9(6) . . ?
F1' F1 F3' 125.4(8) . . ?
C47 F1 F3' 52.0(6) . . ?
F3' F2 C47 71.4(6) . . ?
F3' F2 F2' 119.5(10) . . ?
C47 F2 F2' 53.2(6) . . ?
F2' F3 C47 74.2(6) . . ?
F2' F3 F1' 113.2(14) . . ?
C47 F3 F1' 49.4(6) . . ?
F1 F1' C47 74.8(6) . . ?
F1 F1' F3 116.0(13) . . ?
C47 F1' F3 49.5(6) . . ?
F3 F2' C47 74.5(6) . . ?
F3 F2' F2 126.6(7) . . ?
C47 F2' F2 53.3(6) . . ?
F2 F3' C47 71.5(6) . . ?
F2 F3' F1 114.7(12) . . ?
C47 F3' F1 52.0(6) . . ?
F5' C48 F4' 105.8(7) . . ?
F5' C48 F4 115.1(14) . . ?
F4' C48 F4 22.3(11) . . ?
F5' C48 F6' 106.9(7) . . ?
F4' C48 F6' 105.9(7) . . ?
F4 C48 F6' 83.7(11) . . ?
F5' C48 F6 82.4(10) . . ?
F4' C48 F6 125.7(12) . . ?
F4 C48 F6 105.3(6) . . ?
F6' C48 F6 27.4(11) . . ?
F5' C48 F5 24.5(11) . . ?
F4' C48 F5 89.5(13) . . ?
F4 C48 F5 105.5(6) . . ?
F6' C48 F5 130.1(11) . . ?
F6 C48 F5 106.8(6) . . ?
F5' C48 C45 118.5(9) . . ?
F4' C48 C45 109.7(9) . . ?
F4 C48 C45 116.8(7) . . ?
F6' C48 C45 109.2(9) . . ?
F6 C48 C45 112.4(6) . . ?
F5 C48 C45 109.4(6) . . ?
F4' F4 C48 78.9(6) . . ?
F4' F4 F6' 126.8(6) . . ?
C48 F4 F6' 48.2(6) . . ?
F5' F5 C48 77.5(6) . . ?
F6' F6 C48 76.3(6) . . ?
F6' F6 F5' 119.8(13) . . ?
C48 F6 F5' 48.8(5) . . ?
F4 F4' C48 78.9(6) . . ?
F5 F5' C48 78.0(6) . . ?
F5 F5' F6 126.6(6) . . ?
C48 F5' F6 48.8(5) . . ?
F6 F6' C48 76.3(6) . . ?
F6 F6' F4 114.3(16) . . ?
C48 F6' F4 48.1(6) . . ?
C50 C49 C54 115.4(3) . . ?
C50 C49 B1 123.1(3) . . ?
C54 C49 B1 121.0(3) . . ?
C51 C50 C49 122.1(3) . . ?
C51 C50 H501 118.9 . . ?
C49 C50 H501 118.9 . . ?
C52 C51 C50 121.0(3) . . ?
C52 C51 C55 118.2(3) . . ?
C50 C51 C55 120.8(3) . . ?
C53 C52 C51 117.8(3) . . ?
C53 C52 H521 121.1 . . ?
C51 C52 H521 121.1 . . ?
C54 C53 C52 121.2(3) . . ?
C54 C53 C56 119.4(3) . . ?
C52 C53 C56 119.4(3) . . ?
C53 C54 C49 122.4(3) . . ?
C53 C54 H541 118.8 . . ?
C49 C54 H541 118.8 . . ?
F7 C55 F8' 118.7(10) . . ?
F7 C55 F9' 65.7(7) . . ?
F8' C55 F9' 107.5(7) . . ?
F7 C55 F7' 37.1(6) . . ?
F8' C55 F7' 105.1(7) . . ?
F9' C55 F7' 102.7(6) . . ?
F7 C55 F9 106.5(5) . . ?
F8' C55 F9 68.0(8) . . ?
F9' C55 F9 47.0(8) . . ?
F7' C55 F9 136.8(7) . . ?
F7 C55 F8 106.2(5) . . ?
F8' C55 F8 34.2(8) . . ?
F9' C55 F8 134.6(8) . . ?
F7' C55 F8 78.0(8) . . ?
F9 C55 F8 102.0(5) . . ?
F7 C55 C51 117.6(4) . . ?
F8' C55 C51 120.4(8) . . ?
F9' C55 C51 111.7(6) . . ?
F7' C55 C51 107.8(6) . . ?
F9 C55 C51 112.1(4) . . ?
F8 C55 C51 111.0(5) . . ?
F7' F7 C55 71.7(4) . . ?
F7' F7 F9' 128.6(5) . . ?
C55 F7 F9' 57.3(4) . . ?
F8' F8 C55 72.5(5) . . ?
F8' F8 F7' 113.2(10) . . ?
C55 F8 F7' 50.9(4) . . ?
F9' F9 C55 66.4(4) . . ?
F9' F9 F8' 113.5(8) . . ?
C55 F9 F8' 55.9(4) . . ?
F7 F7' C55 71.2(4) . . ?
F7 F7' F8 110.7(8) . . ?
C55 F7' F8 51.1(4) . . ?
F8 F8' C55 73.2(5) . . ?
F8 F8' F9 129.1(4) . . ?
C55 F8' F9 56.2(4) . . ?
F9 F9' C55 66.6(4) . . ?
F9 F9' F7 115.9(7) . . ?
C55 F9' F7 57.0(4) . . ?
F10 C56 F11 106.1(4) . . ?
F10 C56 F10' 26.4(14) . . ?
F11 C56 F10' 118.7(13) . . ?
F10 C56 F12' 127.8(15) . . ?
F11 C56 F12' 77.0(14) . . ?
F10' C56 F12' 105.6(8) . . ?
F10 C56 F11' 84.0(14) . . ?
F11 C56 F11' 29.0(14) . . ?
F10' C56 F11' 104.7(8) . . ?
F12' C56 F11' 105.4(8) . . ?
F10 C56 F12 104.7(4) . . ?
F11 C56 F12 105.5(4) . . ?
F10' C56 F12 78.9(14) . . ?
F12' C56 F12 32.2(15) . . ?
F11' C56 F12 130.5(14) . . ?
F10 C56 C53 111.5(3) . . ?
F11 C56 C53 113.6(3) . . ?
F10' C56 C53 119.3(13) . . ?
F12' C56 C53 114.3(14) . . ?
F11' C56 C53 106.2(13) . . ?
F12 C56 C53 114.7(3) . . ?
F10' F10 C56 76.9(7) . . ?
F10' F10 F11' 114.7(18) . . ?
C56 F10 F11' 48.0(7) . . ?
F11' F11 C56 75.6(8) . . ?
F11' F11 F12' 125.9(8) . . ?
C56 F11 F12' 51.5(7) . . ?
F12' F12 C56 73.7(8) . . ?
F12' F12 F10' 115.7(15) . . ?
C56 F12 F10' 50.5(7) . . ?
F10 F10' C56 76.7(7) . . ?
F10 F10' F12 126.3(8) . . ?
C56 F10' F12 50.6(7) . . ?
F11 F11' C56 75.4(8) . . ?
F11 F11' F10 112.3(16) . . ?
C56 F11' F10 48.0(7) . . ?
F12 F12' C56 74.1(8) . . ?
F12 F12' F11 119.4(14) . . ?
C56 F12' F11 51.5(7) . . ?
C58 C57 C62 115.7(3) . . ?
C58 C57 B1 122.9(3) . . ?
C62 C57 B1 121.0(3) . . ?
C59 C58 C57 122.4(3) . . ?
C59 C58 H581 118.8 . . ?
C57 C58 H581 118.8 . . ?
C60 C59 C58 120.1(4) . . ?
C60 C59 C63 120.0(3) . . ?
C58 C59 C63 119.8(3) . . ?
C61 C60 C59 119.1(3) . . ?
C61 C60 H601 120.5 . . ?
C59 C60 H601 120.5 . . ?
C60 C61 C62 120.4(3) . . ?
C60 C61 C64 120.2(3) . . ?
C62 C61 C64 119.4(4) . . ?
C61 C62 C57 122.3(3) . . ?
C61 C62 H621 118.9 . . ?
C57 C62 H621 118.9 . . ?
F15 C63 F13' 120.1(9) . . ?
F15 C63 F15' 59.8(6) . . ?
F13' C63 F15' 108.0(7) . . ?
F15 C63 F14' 40.3(6) . . ?
F13' C63 F14' 104.5(7) . . ?
F15' C63 F14' 99.7(6) . . ?
F15 C63 F13 106.6(6) . . ?
F13' C63 F13 37.5(8) . . ?
F15' C63 F13 134.8(8) . . ?
F14' C63 F13 74.2(6) . . ?
F15 C63 F14 108.9(5) . . ?
F13' C63 F14 61.6(8) . . ?
F15' C63 F14 55.5(6) . . ?
F14' C63 F14 137.8(6) . . ?
F13 C63 F14 99.0(4) . . ?
F15 C63 C59 115.6(4) . . ?
F13' C63 C59 122.2(7) . . ?
F15' C63 C59 111.9(7) . . ?
F14' C63 C59 107.9(5) . . ?
F13 C63 C59 112.4(4) . . ?
F14 C63 C59 112.9(4) . . ?
F13' F13 C63 70.7(5) . . ?
F13' F13 F14' 113.4(8) . . ?
C63 F13 F14' 52.9(3) . . ?
F15' F14 C63 62.2(3) . . ?
F15' F14 F13' 111.3(7) . . ?
C63 F14 F13' 58.8(4) . . ?
F14' F15 C63 70.5(3) . . ?
F14' F15 F15' 130.2(5) . . ?
C63 F15 F15' 60.5(3) . . ?
F13 F13' C63 71.8(4) . . ?
F13 F13' F14 131.0(4) . . ?
C63 F13' F14 59.5(4) . . ?
F15 F14' C63 69.1(3) . . ?
F15 F14' F13 112.0(7) . . ?
C63 F14' F13 52.9(3) . . ?
F14 F15' F15 114.8(6) . . ?
F14 F15' C63 62.4(4) . . ?
F15 F15' C63 59.7(3) . . ?
F17 C64 F16' 125.9(9) . . ?
F17 C64 F18 108.3(6) . . ?
F16' C64 F18 39.9(9) . . ?
F17 C64 F17' 63.4(7) . . ?
F16' C64 F17' 106.5(7) . . ?
F18 C64 F17' 135.5(9) . . ?
F17 C64 F18' 42.2(6) . . ?
F16' C64 F18' 105.9(7) . . ?
F18 C64 F18' 72.1(7) . . ?
F17' C64 F18' 104.3(6) . . ?
F17 C64 F16 107.2(6) . . ?
F16' C64 F16 64.2(9) . . ?
F18 C64 F16 103.4(5) . . ?
F17' C64 F16 48.5(7) . . ?
F18' C64 F16 137.0(7) . . ?
F17 C64 C61 114.9(5) . . ?
F16' C64 C61 117.6(7) . . ?
F18 C64 C61 111.1(5) . . ?
F17' C64 C61 111.5(7) . . ?
F18' C64 C61 110.1(6) . . ?
F16 C64 C61 111.2(5) . . ?
F17' F16 C64 65.7(4) . . ?
F17' F16 F16' 115.9(7) . . ?
C64 F16 F16' 57.8(4) . . ?
F18' F17 C64 69.1(3) . . ?
F18' F17 F17' 125.4(6) . . ?
C64 F17 F17' 58.4(3) . . ?
F16' F18 C64 69.9(5) . . ?
F16' F18 F18' 115.6(8) . . ?
C64 F18 F18' 54.0(4) . . ?
F18 F16' C64 70.1(5) . . ?
F18 F16' F16 126.9(5) . . ?
C64 F16' F16 58.0(4) . . ?
F16 F17' C64 65.8(4) . . ?
F16 F17' F17 117.9(7) . . ?
C64 F17' F17 58.2(3) . . ?
F17 F18' C64 68.7(3) . . ?
F17 F18' F18 115.2(7) . . ?
C64 F18' F18 53.9(4) . . ?
C70 C65 C66 115.0(3) . . ?
C70 C65 B1 122.1(3) . . ?
C66 C65 B1 122.4(3) . . ?
C67 C66 C65 122.4(3) . . ?
C67 C66 H661 118.8 . . ?
C65 C66 H661 118.8 . . ?
C68 C67 C66 121.4(3) . . ?
C68 C67 C71 118.7(3) . . ?
C66 C67 C71 119.9(3) . . ?
C67 C68 C69 117.8(3) . . ?
C67 C68 H681 121.1 . . ?
C69 C68 H681 121.1 . . ?
C68 C69 C70 120.5(3) . . ?
C68 C69 C72 119.8(3) . . ?
C70 C69 C72 119.7(3) . . ?
C69 C70 C65 123.0(3) . . ?
C69 C70 H701 118.5 . . ?
C65 C70 H701 118.5 . . ?
F21' C71 F20' 107.2(7) . . ?
F21' C71 F19 52.0(12) . . ?
F20' C71 F19 133.5(9) . . ?
F21' C71 F19' 107.3(8) . . ?
F20' C71 F19' 106.5(7) . . ?
F19 C71 F19' 57.9(10) . . ?
F21' C71 F21 138.2(11) . . ?
F20' C71 F21 57.6(9) . . ?
F19 C71 F21 107.3(6) . . ?
F19' C71 F21 53.3(9) . . ?
F21' C71 F20 57.7(12) . . ?
F20' C71 F20 51.9(11) . . ?
F19 C71 F20 103.9(5) . . ?
F19' C71 F20 133.1(9) . . ?
F21 C71 F20 105.6(6) . . ?
F21' C71 C67 111.3(10) . . ?
F20' C71 C67 111.6(8) . . ?
F19 C71 C67 114.7(4) . . ?
F19' C71 C67 112.6(9) . . ?
F21 C71 C67 110.4(5) . . ?
F20 C71 C67 114.2(5) . . ?
F21' F19 F19' 121.5(7) . . ?
F21' F19 C71 64.0(6) . . ?
F19' F19 C71 61.0(5) . . ?
F20' F20 F21' 121.7(7) . . ?
F20' F20 C71 63.9(5) . . ?
F21' F20 C71 61.1(6) . . ?
F19' F21 F20' 118.7(8) . . ?
F19' F21 C71 63.3(5) . . ?
F20' F21 C71 61.1(5) . . ?
F21 F19' F19 119.4(7) . . ?
F21 F19' C71 63.4(5) . . ?
F19 F19' C71 61.0(5) . . ?
F20 F20' F21 120.1(7) . . ?
F20 F20' C71 64.1(5) . . ?
F21 F20' C71 61.3(5) . . ?
F19 F21' F20 117.6(9) . . ?
F19 F21' C71 64.0(6) . . ?
F20 F21' C71 61.3(6) . . ?
F23' C72 F24 126.1(7) . . ?
F23' C72 F24' 106.6(7) . . ?
F24 C72 F24' 55.4(6) . . ?
F23' C72 F22' 106.5(7) . . ?
F24 C72 F22' 47.5(6) . . ?
F24' C72 F22' 101.6(6) . . ?
F23' C72 F23 53.0(8) . . ?
F24 C72 F23 107.3(6) . . ?
F24' C72 F23 58.9(6) . . ?
F22' C72 F23 134.5(7) . . ?
F23' C72 F22 49.0(8) . . ?
F24 C72 F22 106.3(6) . . ?
F24' C72 F22 137.1(7) . . ?
F22' C72 F22 64.3(6) . . ?
F23 C72 F22 100.7(4) . . ?
F23' C72 C69 117.8(6) . . ?
F24 C72 C69 116.0(4) . . ?
F24' C72 C69 111.2(6) . . ?
F22' C72 C69 111.8(6) . . ?
F23 C72 C69 113.6(4) . . ?
F22 C72 C69 111.7(4) . . ?
F23' F22 C72 65.2(4) . . ?
F23' F22 F22' 114.8(7) . . ?
C72 F22 F22' 57.8(3) . . ?
F23' F23 F24' 117.2(6) . . ?
F23' F23 C72 63.3(4) . . ?
F24' F23 C72 60.5(3) . . ?
F22' F24 F24' 126.9(5) . . ?
F22' F24 C72 66.5(3) . . ?
F24' F24 C72 62.5(3) . . ?
F24 F22' C72 66.0(3) . . ?
F24 F22' F22 116.9(6) . . ?
C72 F22' F22 57.9(3) . . ?
F24 F24' F23 114.5(6) . . ?
F24 F24' C72 62.1(3) . . ?
F23 F24' C72 60.6(3) . . ?
F22 F23' F23 127.5(5) . . ?
F22 F23' C72 65.8(4) . . ?
F23 F23' C72 63.8(4) . . ?

_refine_diff_density_max         1.180
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_compound_1
_database_code_depnum_ccdc_archive 'CCDC 1441914'
_audit_update_record             
;
2015-12-10 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;
#_database_code_depnum_ccdc_archive 'CCDC ???'
#TrackingRef '???.cif'
#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          488 #decomposition
_chemical_formula_moiety         'C20 H23 Cl N2 Ru'
_chemical_formula_sum            'C20 H23 Cl N2 Ru'
_chemical_formula_weight         427.92
_chemical_compound_source        'see text'

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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z

_cell_length_a                   10.982(2)
_cell_length_b                   12.1790(14)
_cell_length_c                   13.450(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1798.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    198
_cell_measurement_reflns_used    995
_cell_measurement_theta_min      2.256
_cell_measurement_theta_max      26.408
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            orange

_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.280
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    1.023
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10.(Sheldrick,Bruker AXS Inc.,2002)'
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_T_max  0.763

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             A. Tronnier
scanspeed                           3 s per frame
dx                                  30 mm
683 frames measured in 6 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      198
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Bruker KappaCCD'
_diffrn_measurement_method       'phi- and omega-rotation'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9

# number of measured reflections (redundant set)
_diffrn_reflns_number            40661
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_full        26.41
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             3699
# number of observed reflections (> n sig(I))
_reflns_number_gt                3412
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Collect (Nonius BV, 1999)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg, 1992)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  
'SHELXL97 (Sheldrick, 1997), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    
'PLATON(Spek, 2011),ORTEP(Farrugia, L. J. 1997),MERCURY(van de Streek, J. 2006)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0381P)²]         where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)

# Permitted for _chemical_absolute_configuration:
# Absolute configuration details
# rm   = Det. by chiral ref. mol. with known abs.conf
# ad   = Det. by anomalous dispersion
# rmad = Det. by 'rm' and 'ad'
# syn  = Det. with reference to synthesis
# unk  = Unknown/Arbitrary
_chemical_absolute_configuration ?

_refine_ls_number_reflns         3699
_refine_ls_number_parameters     222
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0227
_refine_ls_wR_factor_ref         0.0660
_refine_ls_wR_factor_gt          0.0636
_refine_ls_goodness_of_fit_ref   1.264
_refine_ls_restrained_S_all      1.264
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.206

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags

_atom_site_disorder_assembly
_atom_site_disorder_group

Ru1 Ru Uani 0.38451(2) 1.01172(2) 0.34724(2) 1.000 0.0162(1) d . . .
Cl1 Cl Uani 0.35000(8) 0.85223(7) 0.24486(6) 1.000 0.0289(3) d . . .
N1 N Uani 0.6400(2) 0.9486(2) 0.32963(19) 1.000 0.0224(8) d . . .
N2 N Uani 0.6027(3) 1.0445(2) 0.20011(19) 1.000 0.0245(8) d . . .
C1 C Uani 0.5522(3) 1.0084(3) 0.2845(2) 1.000 0.0212(9) d . . .
C2 C Uani 0.7231(3) 1.0084(3) 0.1934(3) 1.000 0.0333(11) d . . .
C3 C Uani 0.7460(3) 0.9477(3) 0.2735(3) 1.000 0.0316(11) d . . .
C4 C Uani 0.6050(3) 0.8926(2) 0.4170(2) 1.000 0.0218(9) d . . .
C5 C Uani 0.4829(3) 0.9104(2) 0.4415(2) 1.000 0.0190(9) d . . .
C6 C Uani 0.4421(3) 0.8578(3) 0.5269(2) 1.000 0.0246(10) d . . .
C7 C Uani 0.5198(4) 0.7910(3) 0.5828(3) 1.000 0.0294(11) d . . .
C8 C Uani 0.6382(4) 0.7745(3) 0.5553(3) 1.000 0.0324(11) d . . .
C9 C Uani 0.6826(3) 0.8261(3) 0.4705(3) 1.000 0.0272(10) d . . .
C10 C Uani 0.5413(4) 1.1077(3) 0.1231(3) 1.000 0.0317(11) d . . .
C11 C Uani 0.0894(3) 0.9961(3) 0.2706(3) 1.000 0.0330(11) d . . .
C12 C Uani 0.1865(3) 1.0586(3) 0.3237(2) 1.000 0.0233(10) d . . .
C13 C Uani 0.2593(3) 1.1362(3) 0.2732(2) 1.000 0.0215(10) d . . .
C14 C Uani 0.3557(3) 1.1884(2) 0.3234(2) 1.000 0.0225(10) d . . .
C15 C Uani 0.3774(3) 1.1713(2) 0.4270(2) 1.000 0.0214(9) d . . .
C16 C Uani 0.3025(3) 1.0936(3) 0.4753(2) 1.000 0.0222(10) d . . .
C17 C Uani 0.2068(3) 1.0382(2) 0.4262(2) 1.000 0.0201(9) d . . .
C18 C Uani 0.4708(3) 1.2392(3) 0.4820(3) 1.000 0.0287(11) d . . .
C19 C Uani 0.4030(4) 1.3291(3) 0.5393(4) 1.000 0.0577(17) d . . .
C20 C Uani 0.5528(4) 1.1726(3) 0.5501(3) 1.000 0.0467(16) d . . .
H2 H Uiso 0.77850 1.02430 0.14110 1.000 0.0400 c R . .
H3 H Uiso 0.82000 0.91120 0.28910 1.000 0.0380 c R . .
H6 H Uiso 0.36010 0.86730 0.54760 1.000 0.0300 c R . .
H7 H Uiso 0.48960 0.75640 0.64110 1.000 0.0350 c R . .
H8 H Uiso 0.68960 0.72820 0.59370 1.000 0.0390 c R . .
H9 H Uiso 0.76450 0.81570 0.44980 1.000 0.0330 c R . .
H10A H Uiso 0.55930 1.18590 0.13190 1.000 0.0470 c R . .
H10B H Uiso 0.45320 1.09600 0.12790 1.000 0.0470 c R . .
H10C H Uiso 0.57000 1.08380 0.05760 1.000 0.0470 c R . .
H11A H Uiso 0.00940 1.02540 0.28910 1.000 0.0500 c R . .
H11B H Uiso 0.09400 0.91840 0.28920 1.000 0.0500 c R . .
H11C H Uiso 0.10090 1.00340 0.19870 1.000 0.0500 c R . .
H13 H Uiso 0.24320 1.15310 0.20550 1.000 0.0260 c R . .
H14 H Uiso 0.40780 1.23640 0.28750 1.000 0.0270 c R . .
H16 H Uiso 0.31710 1.07790 0.54350 1.000 0.0270 c R . .
H17 H Uiso 0.15660 0.98790 0.46140 1.000 0.0240 c R . .
H18 H Uiso 0.52370 1.27590 0.43140 1.000 0.0340 c R . .
H19A H Uiso 0.35430 1.29550 0.59220 1.000 0.0860 c R . .
H19B H Uiso 0.34940 1.36910 0.49370 1.000 0.0860 c R . .
H19C H Uiso 0.46200 1.38010 0.56850 1.000 0.0860 c R . .
H20A H Uiso 0.59610 1.11700 0.51100 1.000 0.0700 c R . .
H20B H Uiso 0.50320 1.13640 0.60110 1.000 0.0700 c R . .
H20C H Uiso 0.61190 1.22140 0.58210 1.000 0.0700 c R . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4110(10) . . yes
Ru1 C1 2.026(3) . . yes
Ru1 C5 2.073(3) . . yes
Ru1 C12 2.270(3) . . yes
Ru1 C13 2.276(3) . . yes
Ru1 C14 2.198(3) . . yes
Ru1 C15 2.221(3) . . yes
Ru1 C16 2.185(3) . . yes
Ru1 C17 2.245(3) . . yes
N1 C1 1.352(4) . . yes
N1 C3 1.388(4) . . yes
N1 C4 1.412(4) . . yes
N2 C1 1.338(4) . . yes
N2 C2 1.396(5) . . yes
N2 C10 1.456(5) . . yes
C2 C3 1.331(6) . . no
C4 C5 1.398(5) . . no
C4 C9 1.378(5) . . no
C5 C6 1.389(4) . . no
C6 C7 1.398(5) . . no
C7 C8 1.367(6) . . no
C8 C9 1.391(6) . . no
C11 C12 1.492(5) . . no
C12 C13 1.412(5) . . no
C12 C17 1.419(4) . . no
C13 C14 1.407(4) . . no
C14 C15 1.429(4) . . no
C15 C16 1.412(4) . . no
C15 C18 1.511(5) . . no
C16 C17 1.413(4) . . no
C18 C19 1.532(6) . . no
C18 C20 1.519(5) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C8 H8 0.9500 . . no
C9 H9 0.9500 . . no
C10 H10A 0.9800 . . no
C10 H10B 0.9800 . . no
C10 H10C 0.9800 . . no
C11 H11A 0.9800 . . no
C11 H11B 0.9800 . . no
C11 H11C 0.9800 . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . no
C16 H16 0.9500 . . no
C17 H17 0.9500 . . no
C18 H18 1.0000 . . no
C19 H19A 0.9800 . . no
C19 H19B 0.9800 . . no
C19 H19C 0.9800 . . no
C20 H20A 0.9800 . . no
C20 H20B 0.9800 . . no
C20 H20C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ru1 C1 83.62(10) . . . yes
Cl1 Ru1 C5 87.23(7) . . . yes
Cl1 Ru1 C12 88.42(9) . . . yes
Cl1 Ru1 C13 101.06(8) . . . yes
Cl1 Ru1 C14 133.05(8) . . . yes
Cl1 Ru1 C15 167.22(8) . . . yes
Cl1 Ru1 C16 138.88(9) . . . yes
Cl1 Ru1 C17 104.43(7) . . . yes
C1 Ru1 C5 76.65(12) . . . yes
C1 Ru1 C12 144.83(11) . . . yes
C1 Ru1 C13 112.34(12) . . . yes
C1 Ru1 C14 95.14(13) . . . yes
C1 Ru1 C15 104.51(13) . . . yes
C1 Ru1 C16 135.42(13) . . . yes
C1 Ru1 C17 171.88(12) . . . yes
C5 Ru1 C12 137.24(12) . . . yes
C5 Ru1 C13 168.21(11) . . . yes
C5 Ru1 C14 138.32(11) . . . yes
C5 Ru1 C15 104.11(10) . . . yes
C5 Ru1 C16 90.25(11) . . . yes
C5 Ru1 C17 104.44(11) . . . yes
C12 Ru1 C13 36.19(12) . . . yes
C12 Ru1 C14 66.15(13) . . . yes
C12 Ru1 C15 79.26(12) . . . yes
C12 Ru1 C16 66.44(11) . . . yes
C12 Ru1 C17 36.61(10) . . . yes
C13 Ru1 C14 36.61(12) . . . yes
C13 Ru1 C15 66.88(11) . . . yes
C13 Ru1 C16 77.99(11) . . . yes
C13 Ru1 C17 65.55(10) . . . yes
C14 Ru1 C15 37.72(10) . . . yes
C14 Ru1 C16 66.98(12) . . . yes
C14 Ru1 C17 78.66(10) . . . yes
C15 Ru1 C16 37.38(12) . . . yes
C15 Ru1 C17 67.38(11) . . . yes
C16 Ru1 C17 37.17(11) . . . yes
C1 N1 C3 111.0(3) . . . yes
C1 N1 C4 116.1(2) . . . yes
C3 N1 C4 132.6(3) . . . yes
C1 N2 C2 110.1(3) . . . yes
C1 N2 C10 125.8(3) . . . yes
C2 N2 C10 124.0(3) . . . yes
Ru1 C1 N1 118.2(2) . . . yes
Ru1 C1 N2 136.4(3) . . . yes
N1 C1 N2 105.2(3) . . . yes
N2 C2 C3 107.6(3) . . . yes
N1 C3 C2 106.1(3) . . . yes
N1 C4 C5 112.5(2) . . . yes
N1 C4 C9 123.4(3) . . . yes
C5 C4 C9 124.1(3) . . . no
Ru1 C5 C4 116.63(19) . . . yes
Ru1 C5 C6 127.7(2) . . . yes
C4 C5 C6 115.6(3) . . . no
C5 C6 C7 121.1(3) . . . no
C6 C7 C8 121.4(4) . . . no
C7 C8 C9 119.3(4) . . . no
C4 C9 C8 118.5(3) . . . no
Ru1 C12 C11 128.5(2) . . . yes
Ru1 C12 C13 72.13(19) . . . yes
Ru1 C12 C17 70.72(18) . . . yes
C11 C12 C13 121.1(3) . . . no
C11 C12 C17 119.2(3) . . . no
C13 C12 C17 119.7(3) . . . no
Ru1 C13 C12 71.69(19) . . . yes
Ru1 C13 C14 68.69(16) . . . yes
C12 C13 C14 119.8(3) . . . no
Ru1 C14 C13 74.70(18) . . . yes
Ru1 C14 C15 72.01(14) . . . yes
C13 C14 C15 121.8(3) . . . no
Ru1 C15 C14 70.27(14) . . . yes
Ru1 C15 C16 69.90(16) . . . yes
Ru1 C15 C18 133.7(2) . . . yes
C14 C15 C16 116.7(3) . . . no
C14 C15 C18 120.7(3) . . . no
C16 C15 C18 122.5(3) . . . no
Ru1 C16 C15 72.73(16) . . . yes
Ru1 C16 C17 73.75(17) . . . yes
C15 C16 C17 122.6(3) . . . no
Ru1 C17 C12 72.67(18) . . . yes
Ru1 C17 C16 69.09(18) . . . yes
C12 C17 C16 119.2(3) . . . no
C15 C18 C19 107.9(3) . . . no
C15 C18 C20 113.9(3) . . . no
C19 C18 C20 111.5(3) . . . no
N2 C2 H2 126.00 . . . no
C3 C2 H2 126.00 . . . no
N1 C3 H3 127.00 . . . no
C2 C3 H3 127.00 . . . no
C5 C6 H6 119.00 . . . no
C7 C6 H6 119.00 . . . no
C6 C7 H7 119.00 . . . no
C8 C7 H7 119.00 . . . no
C7 C8 H8 120.00 . . . no
C9 C8 H8 120.00 . . . no
C4 C9 H9 121.00 . . . no
C8 C9 H9 121.00 . . . no
N2 C10 H10A 110.00 . . . no
N2 C10 H10B 109.00 . . . no
N2 C10 H10C 109.00 . . . no
H10A C10 H10B 109.00 . . . no
H10A C10 H10C 109.00 . . . no
H10B C10 H10C 109.00 . . . no
C12 C11 H11A 109.00 . . . no
C12 C11 H11B 109.00 . . . no
C12 C11 H11C 110.00 . . . no
H11A C11 H11B 109.00 . . . no
H11A C11 H11C 109.00 . . . no
H11B C11 H11C 109.00 . . . no
Ru1 C13 H13 133.00 . . . no
C12 C13 H13 120.00 . . . no
C14 C13 H13 120.00 . . . no
Ru1 C14 H14 126.00 . . . no
C13 C14 H14 119.00 . . . no
C15 C14 H14 119.00 . . . no
Ru1 C16 H16 127.00 . . . no
C15 C16 H16 119.00 . . . no
C17 C16 H16 119.00 . . . no
Ru1 C17 H17 130.00 . . . no
C12 C17 H17 120.00 . . . no
C16 C17 H17 120.00 . . . no
C15 C18 H18 108.00 . . . no
C19 C18 H18 108.00 . . . no
C20 C18 H18 108.00 . . . no
C18 C19 H19A 109.00 . . . no
C18 C19 H19B 109.00 . . . no
C18 C19 H19C 109.00 . . . no
H19A C19 H19B 110.00 . . . no
H19A C19 H19C 110.00 . . . no
H19B C19 H19C 109.00 . . . no
C18 C20 H20A 109.00 . . . no
C18 C20 H20B 109.00 . . . no
C18 C20 H20C 109.00 . . . no
H20A C20 H20B 110.00 . . . no
H20A C20 H20C 109.00 . . . no
H20B C20 H20C 109.00 . . . no

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
Cl1 Ru1 C1 N1 -89.2(2) . . . . no
Cl1 Ru1 C1 N2 83.8(4) . . . . no
C5 Ru1 C1 N1 -0.5(2) . . . . no
C5 Ru1 C1 N2 172.4(4) . . . . no
C12 Ru1 C1 N1 -167.2(2) . . . . no
C12 Ru1 C1 N2 5.7(5) . . . . no
C13 Ru1 C1 N1 171.5(2) . . . . no
C13 Ru1 C1 N2 -15.6(4) . . . . no
C14 Ru1 C1 N1 138.0(3) . . . . no
C14 Ru1 C1 N2 -49.0(4) . . . . no
C15 Ru1 C1 N1 100.9(3) . . . . no
C15 Ru1 C1 N2 -86.2(4) . . . . no
C16 Ru1 C1 N1 76.0(3) . . . . no
C16 Ru1 C1 N2 -111.1(3) . . . . no
Cl1 Ru1 C5 C4 84.4(2) . . . . no
Cl1 Ru1 C5 C6 -95.8(3) . . . . no
C1 Ru1 C5 C4 0.3(2) . . . . no
C1 Ru1 C5 C6 -179.9(3) . . . . no
C12 Ru1 C5 C4 169.06(19) . . . . no
C12 Ru1 C5 C6 -11.1(3) . . . . no
C14 Ru1 C5 C4 -82.3(2) . . . . no
C14 Ru1 C5 C6 97.5(3) . . . . no
C15 Ru1 C5 C4 -101.6(2) . . . . no
C15 Ru1 C5 C6 78.2(3) . . . . no
C16 Ru1 C5 C4 -136.7(2) . . . . no
C16 Ru1 C5 C6 43.2(3) . . . . no
C17 Ru1 C5 C4 -171.41(19) . . . . no
C17 Ru1 C5 C6 8.4(3) . . . . no
Cl1 Ru1 C12 C11 4.6(3) . . . . no
Cl1 Ru1 C12 C13 -111.27(17) . . . . no
Cl1 Ru1 C12 C17 117.08(17) . . . . no
C1 Ru1 C12 C11 81.2(4) . . . . no
C1 Ru1 C12 C13 -34.7(3) . . . . no
C1 Ru1 C12 C17 -166.3(2) . . . . no
C5 Ru1 C12 C11 -79.6(3) . . . . no
C5 Ru1 C12 C13 164.54(17) . . . . no
C5 Ru1 C12 C17 32.9(3) . . . . no
C13 Ru1 C12 C11 115.9(3) . . . . no
C13 Ru1 C12 C17 -131.7(3) . . . . no
C14 Ru1 C12 C11 144.0(3) . . . . no
C14 Ru1 C12 C13 28.10(17) . . . . no
C14 Ru1 C12 C17 -103.56(19) . . . . no
C15 Ru1 C12 C11 -178.8(3) . . . . no
C15 Ru1 C12 C13 65.31(18) . . . . no
C15 Ru1 C12 C17 -66.34(17) . . . . no
C16 Ru1 C12 C11 -141.9(3) . . . . no
C16 Ru1 C12 C13 102.2(2) . . . . no
C16 Ru1 C12 C17 -29.44(17) . . . . no
C17 Ru1 C12 C11 -112.5(4) . . . . no
C17 Ru1 C12 C13 131.7(3) . . . . no
Cl1 Ru1 C13 C12 71.65(17) . . . . no
Cl1 Ru1 C13 C14 -154.59(15) . . . . no
C1 Ru1 C13 C12 159.24(18) . . . . no
C1 Ru1 C13 C14 -67.0(2) . . . . no
C12 Ru1 C13 C14 133.8(3) . . . . no
C14 Ru1 C13 C12 -133.8(3) . . . . no
C15 Ru1 C13 C12 -103.92(19) . . . . no
C15 Ru1 C13 C14 29.84(17) . . . . no
C16 Ru1 C13 C12 -66.34(19) . . . . no
C16 Ru1 C13 C14 67.41(18) . . . . no
C17 Ru1 C13 C12 -29.31(17) . . . . no
C17 Ru1 C13 C14 104.45(18) . . . . no
Cl1 Ru1 C14 C13 35.2(2) . . . . no
Cl1 Ru1 C14 C15 166.78(15) . . . . no
C1 Ru1 C14 C13 121.26(18) . . . . no
C1 Ru1 C14 C15 -107.15(19) . . . . no
C5 Ru1 C14 C13 -163.08(18) . . . . no
C5 Ru1 C14 C15 -31.5(3) . . . . no
C12 Ru1 C14 C13 -27.79(16) . . . . no
C12 Ru1 C14 C15 103.8(2) . . . . no
C13 Ru1 C14 C15 131.6(3) . . . . no
C15 Ru1 C14 C13 -131.6(3) . . . . no
C16 Ru1 C14 C13 -101.11(19) . . . . no
C16 Ru1 C14 C15 30.48(18) . . . . no
C17 Ru1 C14 C13 -64.04(17) . . . . no
C17 Ru1 C14 C15 67.55(19) . . . . no
C1 Ru1 C15 C14 79.4(2) . . . . no
C1 Ru1 C15 C16 -150.82(18) . . . . no
C1 Ru1 C15 C18 -34.6(3) . . . . no
C5 Ru1 C15 C14 159.01(19) . . . . no
C5 Ru1 C15 C16 -71.2(2) . . . . no
C5 Ru1 C15 C18 44.9(3) . . . . no
C12 Ru1 C15 C14 -64.70(19) . . . . no
C12 Ru1 C15 C16 65.05(19) . . . . no
C12 Ru1 C15 C18 -178.8(3) . . . . no
C13 Ru1 C15 C14 -29.02(18) . . . . no
C13 Ru1 C15 C16 100.7(2) . . . . no
C13 Ru1 C15 C18 -143.1(3) . . . . no
C14 Ru1 C15 C16 129.7(3) . . . . no
C14 Ru1 C15 C18 -114.1(4) . . . . no
C16 Ru1 C15 C14 -129.7(3) . . . . no
C16 Ru1 C15 C18 116.2(4) . . . . no
C17 Ru1 C15 C14 -101.0(2) . . . . no
C17 Ru1 C15 C16 28.76(17) . . . . no
C17 Ru1 C15 C18 144.9(3) . . . . no
Cl1 Ru1 C16 C15 -160.61(14) . . . . no
Cl1 Ru1 C16 C17 -27.9(2) . . . . no
C1 Ru1 C16 C15 42.3(3) . . . . no
C1 Ru1 C16 C17 174.93(18) . . . . no
C5 Ru1 C16 C15 113.32(19) . . . . no
C5 Ru1 C16 C17 -114.01(18) . . . . no
C12 Ru1 C16 C15 -103.7(2) . . . . no
C12 Ru1 C16 C17 29.03(17) . . . . no
C13 Ru1 C16 C15 -67.49(19) . . . . no
C13 Ru1 C16 C17 65.19(18) . . . . no
C14 Ru1 C16 C15 -30.74(18) . . . . no
C14 Ru1 C16 C17 101.94(19) . . . . no
C15 Ru1 C16 C17 132.7(3) . . . . no
C17 Ru1 C16 C15 -132.7(3) . . . . no
Cl1 Ru1 C17 C12 -66.78(18) . . . . no
Cl1 Ru1 C17 C16 161.45(16) . . . . no
C5 Ru1 C17 C12 -157.63(18) . . . . no
C5 Ru1 C17 C16 70.61(19) . . . . no
C12 Ru1 C17 C16 -131.8(3) . . . . no
C13 Ru1 C17 C12 28.99(19) . . . . no
C13 Ru1 C17 C16 -102.8(2) . . . . no
C14 Ru1 C17 C12 65.08(19) . . . . no
C14 Ru1 C17 C16 -66.69(18) . . . . no
C15 Ru1 C17 C12 102.9(2) . . . . no
C15 Ru1 C17 C16 -28.91(18) . . . . no
C16 Ru1 C17 C12 131.8(3) . . . . no
C3 N1 C1 Ru1 175.2(2) . . . . no
C3 N1 C1 N2 0.3(4) . . . . no
C4 N1 C1 Ru1 0.6(4) . . . . no
C4 N1 C1 N2 -174.3(2) . . . . no
C1 N1 C3 C2 0.5(4) . . . . no
C4 N1 C3 C2 173.9(3) . . . . no
C1 N1 C4 C5 -0.3(4) . . . . no
C1 N1 C4 C9 178.4(3) . . . . no
C3 N1 C4 C5 -173.5(3) . . . . no
C3 N1 C4 C9 5.2(5) . . . . no
C2 N2 C1 Ru1 -174.5(3) . . . . no
C2 N2 C1 N1 -0.9(4) . . . . no
C10 N2 C1 Ru1 2.7(5) . . . . no
C10 N2 C1 N1 176.3(3) . . . . no
C1 N2 C2 C3 1.2(4) . . . . no
C10 N2 C2 C3 -176.0(3) . . . . no
N2 C2 C3 N1 -1.0(4) . . . . no
N1 C4 C5 Ru1 -0.1(3) . . . . no
N1 C4 C5 C6 -179.9(3) . . . . no
C9 C4 C5 Ru1 -178.8(2) . . . . no
C9 C4 C5 C6 1.4(4) . . . . no
N1 C4 C9 C8 -179.7(3) . . . . no
C5 C4 C9 C8 -1.1(5) . . . . no
Ru1 C5 C6 C7 179.6(3) . . . . no
C4 C5 C6 C7 -0.6(4) . . . . no
C5 C6 C7 C8 -0.4(5) . . . . no
C6 C7 C8 C9 0.6(6) . . . . no
C7 C8 C9 C4 0.1(5) . . . . no
Ru1 C12 C13 C14 -50.9(3) . . . . no
C11 C12 C13 Ru1 -124.7(3) . . . . no
C11 C12 C13 C14 -175.6(3) . . . . no
C17 C12 C13 Ru1 54.3(3) . . . . no
C17 C12 C13 C14 3.4(5) . . . . no
Ru1 C12 C17 C16 52.9(3) . . . . no
C11 C12 C17 Ru1 124.1(3) . . . . no
C11 C12 C17 C16 177.0(3) . . . . no
C13 C12 C17 Ru1 -55.0(3) . . . . no
C13 C12 C17 C16 -2.0(5) . . . . no
Ru1 C13 C14 C15 -56.9(2) . . . . no
C12 C13 C14 Ru1 52.2(3) . . . . no
C12 C13 C14 C15 -4.6(5) . . . . no
Ru1 C14 C15 C16 -53.9(2) . . . . no
Ru1 C14 C15 C18 129.9(3) . . . . no
C13 C14 C15 Ru1 58.1(3) . . . . no
C13 C14 C15 C16 4.2(4) . . . . no
C13 C14 C15 C18 -172.0(3) . . . . no
Ru1 C15 C16 C17 -56.9(3) . . . . no
C14 C15 C16 Ru1 54.1(2) . . . . no
C14 C15 C16 C17 -2.8(5) . . . . no
C18 C15 C16 Ru1 -129.8(3) . . . . no
C18 C15 C16 C17 173.4(3) . . . . no
Ru1 C15 C18 C19 -168.1(3) . . . . no
Ru1 C15 C18 C20 -43.8(4) . . . . no
C14 C15 C18 C19 100.4(4) . . . . no
C14 C15 C18 C20 -135.2(3) . . . . no
C16 C15 C18 C19 -75.5(4) . . . . no
C16 C15 C18 C20 48.8(4) . . . . no
Ru1 C16 C17 C12 -54.6(3) . . . . no
C15 C16 C17 Ru1 56.4(3) . . . . no
C15 C16 C17 C12 1.8(5) . . . . no

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
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C10 H10A Cl1 0.9800 2.8000 3.667(4) 148.00 4_655 yes

# Loop Mechanism for Extra Tables(s)



#===END
