# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

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

data_Compound-1
_database_code_depnum_ccdc_archive 'CCDC 1531304'
_audit_update_record             
;
2017-09-15 deposited with the CCDC.
2017-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL

_chemical_name_systematic        
; 
[(p-cymene)bis(chlorido)(cytosine-kN4)ruthenium(II)]
;
_chemical_formula_moiety         'C14 H19 Cl2 N3 O Ru'
_chemical_formula_sum            'C14 H19 Cl2 N3 O Ru'
_chemical_formula_iupac          '[Ru(C10 H14)(C4 H5 N3 O1)Cl2]'
_chemical_formula_weight         417.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  
;
-P 1
;

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'


_cell_length_a                   6.0405(2)
_cell_length_b                   7.9031(2)
_cell_length_c                   17.1183(10)
_cell_angle_alpha                95.991(4)
_cell_angle_beta                 96.311(4)
_cell_angle_gamma                107.186(4)
_cell_volume                     767.88(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5316
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      26.99
_cell_measurement_wavelength     0.71073


_cell_special_details            
;

;

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_F_000             420
_exptl_absorpt_coefficient_mu    1.370
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction, 2003)'
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_T_max  0.941


_exptl_special_details           
;

;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            5316
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         26.99
_reflns_number_total             3272
_reflns_number_gt                2905
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_structure_solution    'Sir92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'


_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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)+(0.0234P)²+0.3542P] 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_number_reflns         3272
_refine_ls_number_parameters     193
_refine_ls_number_restraints     09
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0645
_refine_ls_wR_factor_gt          0.0615
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.49142(4) -0.76519(3) 0.734070(14) 0.01284(8) Uani 1 1 d . . .
Cl1 Cl 0.76954(13) -0.49197(10) 0.70818(5) 0.02436(18) Uani 1 1 d . . .
Cl2 Cl 0.79634(12) -0.78189(10) 0.83655(4) 0.01856(16) Uani 1 1 d . . .
N1 N 0.7049(4) -0.1773(3) 0.98479(15) 0.0196(6) Uani 1 1 d . . .
H1 H 0.7749 -0.0847 1.0196 0.024 Uiso 1 1 calc R . .
C2 C 0.8287(5) -0.2317(4) 0.93073(18) 0.0181(6) Uani 1 1 d . . .
O2 O 1.0323(4) -0.1496(3) 0.92614(14) 0.0263(5) Uani 1 1 d . . .
N3 N 0.7095(4) -0.3877(3) 0.88112(15) 0.0173(5) Uani 1 1 d . . .
H3 H 0.7878 -0.4311 0.8499 0.021 Uiso 1 1 calc R . .
C4 C 0.4756(5) -0.4810(4) 0.87678(17) 0.0154(6) Uani 1 1 d . . .
N4 N 0.3809(4) -0.6196(3) 0.82325(14) 0.0145(5) Uani 1 1 d . . .
H4 H 0.2333 -0.6641 0.8245 0.017 Uiso 1 1 calc R . .
C5 C 0.3564(5) -0.4124(4) 0.93408(17) 0.0168(6) Uani 1 1 d . . .
H5 H 0.1987 -0.4698 0.9355 0.020 Uiso 1 1 calc R . .
C6 C 0.4725(5) -0.2653(4) 0.98562(18) 0.0182(6) Uani 1 1 d . . .
H6 H 0.3941 -0.2217 1.0228 0.022 Uiso 1 1 calc R . .
C11 C 0.4817(5) -0.8926(4) 0.61382(17) 0.0145(6) Uani 1 1 d . . .
H11 H 0.5897 -0.8693 0.5785 0.017 Uiso 1 1 calc R . .
C12 C 0.4924(5) -1.0157(4) 0.66625(17) 0.0157(6) Uani 1 1 d . . .
H12 H 0.6079 -1.0716 0.6655 0.019 Uiso 1 1 calc R . .
C13 C 0.3281(5) -1.0563(4) 0.72066(17) 0.0164(6) Uani 1 1 d . . .
C14 C 0.1553(5) -0.9704(4) 0.71969(17) 0.0160(6) Uani 1 1 d . . .
H14 H 0.0451 -0.9968 0.7542 0.019 Uiso 1 1 calc R . .
C15 C 0.1448(5) -0.8435(4) 0.66697(17) 0.0159(6) Uani 1 1 d . . .
H15 H 0.0292 -0.7878 0.6679 0.019 Uiso 1 1 calc R . .
C16 C 0.3089(5) -0.8017(4) 0.61329(17) 0.0149(6) Uani 1 1 d . . .
C17 C 0.3510(5) -1.1789(4) 0.77973(18) 0.0217(7) Uani 1 1 d . . .
H17A H 0.2972 -1.1429 0.8276 0.032 Uiso 1 1 calc R . .
H17B H 0.5123 -1.1734 0.7915 0.032 Uiso 1 1 calc R . .
H17C H 0.2583 -1.2992 0.7581 0.032 Uiso 1 1 calc R . .
C18 C 0.3093(5) -0.6686(4) 0.55598(17) 0.0160(6) Uani 1 1 d . . .
H18 H 0.4716 -0.6175 0.5470 0.019 Uiso 1 1 calc R . .
C19 C 0.2265(6) -0.5138(4) 0.58653(19) 0.0255(7) Uani 1 1 d . . .
H19A H 0.0644 -0.5582 0.5929 0.038 Uiso 1 1 calc R . .
H19B H 0.2446 -0.4298 0.5492 0.038 Uiso 1 1 calc R . .
H19C H 0.3181 -0.4554 0.6368 0.038 Uiso 1 1 calc R . .
C20 C 0.1677(6) -0.7689(4) 0.47647(18) 0.0237(7) Uani 1 1 d . . .
H20A H 0.2242 -0.8661 0.4595 0.035 Uiso 1 1 calc R . .
H20B H 0.1844 -0.6885 0.4376 0.035 Uiso 1 1 calc R . .
H20C H 0.0055 -0.8150 0.4823 0.035 Uiso 1 1 calc R . .


_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 N4 2.100(2) . ?
Ru1 C15 2.155(3) . ?
Ru1 C14 2.162(3) . ?
Ru1 C16 2.182(3) . ?
Ru1 C11 2.182(3) . ?
Ru1 C12 2.190(3) . ?
Ru1 C13 2.195(3) . ?
Ru1 Cl1 2.4292(8) . ?
Ru1 Cl2 2.4431(7) . ?
N1 C2 1.364(4) . ?
N1 C6 1.372(4) . ?
N1 H1 0.8600 . ?
C2 O2 1.225(3) . ?
C2 N3 1.372(4) . ?
N3 C4 1.376(4) . ?
N3 H3 0.8600 . ?
C4 N4 1.293(4) . ?
C4 C5 1.432(4) . ?
N4 H4 0.8600 . ?
C5 C6 1.338(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C11 C12 1.401(4) . ?
C11 C16 1.431(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.426(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.402(4) . ?
C13 C17 1.495(4) . ?
C14 C15 1.428(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.417(4) . ?
C15 H15 0.9300 . ?
C16 C18 1.511(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.519(4) . ?
C18 C20 1.527(4) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ru1 C15 89.69(10) . . ?
N4 Ru1 C14 88.82(10) . . ?
C15 Ru1 C14 38.63(11) . . ?
N4 Ru1 C16 117.39(10) . . ?
C15 Ru1 C16 38.13(10) . . ?
C14 Ru1 C16 69.33(11) . . ?
N4 Ru1 C11 155.63(10) . . ?
C15 Ru1 C11 68.25(10) . . ?
C14 Ru1 C11 80.34(11) . . ?
C16 Ru1 C11 38.28(10) . . ?
N4 Ru1 C12 152.45(10) . . ?
C15 Ru1 C12 80.93(11) . . ?
C14 Ru1 C12 67.73(11) . . ?
C16 Ru1 C12 68.90(11) . . ?
C11 Ru1 C12 37.39(10) . . ?
N4 Ru1 C13 114.53(10) . . ?
C15 Ru1 C13 69.17(11) . . ?
C14 Ru1 C13 37.54(11) . . ?
C16 Ru1 C13 82.34(11) . . ?
C11 Ru1 C13 68.31(11) . . ?
C12 Ru1 C13 37.95(10) . . ?
N4 Ru1 Cl1 90.72(7) . . ?
C15 Ru1 Cl1 116.82(8) . . ?
C14 Ru1 Cl1 155.44(8) . . ?
C16 Ru1 Cl1 89.27(8) . . ?
C11 Ru1 Cl1 90.31(8) . . ?
C12 Ru1 Cl1 116.66(8) . . ?
C13 Ru1 Cl1 154.50(8) . . ?
N4 Ru1 Cl2 86.93(7) . . ?
C15 Ru1 Cl2 155.77(8) . . ?
C14 Ru1 Cl2 117.25(8) . . ?
C16 Ru1 Cl2 155.48(8) . . ?
C11 Ru1 Cl2 117.44(8) . . ?
C12 Ru1 Cl2 91.13(8) . . ?
C13 Ru1 Cl2 90.51(8) . . ?
Cl1 Ru1 Cl2 87.23(3) . . ?
C2 N1 C6 122.3(3) . . ?
C2 N1 H1 118.9 . . ?
C6 N1 H1 118.9 . . ?
O2 C2 N1 123.3(3) . . ?
O2 C2 N3 121.5(3) . . ?
N1 C2 N3 115.2(3) . . ?
C2 N3 C4 125.8(3) . . ?
C2 N3 H3 117.1 . . ?
C4 N3 H3 117.1 . . ?
N4 C4 N3 119.5(3) . . ?
N4 C4 C5 125.3(3) . . ?
N3 C4 C5 115.2(3) . . ?
C4 N4 Ru1 137.0(2) . . ?
C4 N4 H4 111.5 . . ?
Ru1 N4 H4 111.5 . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 N1 121.4(3) . . ?
C5 C6 H6 119.3 . . ?
N1 C6 H6 119.3 . . ?
C12 C11 C16 121.7(3) . . ?
C12 C11 Ru1 71.64(16) . . ?
C16 C11 Ru1 70.85(16) . . ?
C12 C11 H11 119.2 . . ?
C16 C11 H11 119.2 . . ?
Ru1 C11 H11 131.3 . . ?
C11 C12 C13 120.7(3) . . ?
C11 C12 Ru1 70.98(16) . . ?
C13 C12 Ru1 71.19(16) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
Ru1 C12 H12 130.9 . . ?
C14 C13 C12 118.1(3) . . ?
C14 C13 C17 121.7(3) . . ?
C12 C13 C17 120.1(3) . . ?
C14 C13 Ru1 69.96(16) . . ?
C12 C13 Ru1 70.86(16) . . ?
C17 C13 Ru1 127.7(2) . . ?
C13 C14 C15 121.5(3) . . ?
C13 C14 Ru1 72.50(16) . . ?
C15 C14 Ru1 70.41(16) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
Ru1 C14 H14 130.6 . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 Ru1 71.96(16) . . ?
C14 C15 Ru1 70.95(16) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
Ru1 C15 H15 129.9 . . ?
C15 C16 C11 117.4(3) . . ?
C15 C16 C18 123.6(3) . . ?
C11 C16 C18 119.0(3) . . ?
C15 C16 Ru1 69.92(16) . . ?
C11 C16 Ru1 70.87(16) . . ?
C18 C16 Ru1 130.6(2) . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 C19 114.2(2) . . ?
C16 C18 C20 108.8(2) . . ?
C19 C18 C20 112.0(2) . . ?
C16 C18 H18 107.1 . . ?
C19 C18 H18 107.1 . . ?
C20 C18 H18 107.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O2 0.86 1.94 2.783(3) 164.7 2_757
N3 H3 Cl1 0.86 2.41 3.079(3) 135.2 .
N3 H3 Cl2 0.86 2.77 3.335(2) 124.2 .
N4 H4 Cl2 0.86 2.57 3.425(2) 176.2 1_455

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        26.99
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         1.366
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.100

####################################################################### 
# 
# 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-3
_database_code_depnum_ccdc_archive 'CCDC 1531306'
_audit_update_record             
;
2017-09-15 deposited with the CCDC.
2017-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL

_chemical_name_systematic        
;
[(p-cymene)bis(chlorido)(hypoxanthine-kN9)ruthenium(II)]
;
_chemical_formula_moiety         'C15 H18 Cl2 N4 O Ru'
_chemical_formula_sum            'C15 H18 Cl2 N4 O Ru'
_chemical_formula_iupac          '[Ru(C10 H14)(C4 H4 N4 O1)Cl2]'
_chemical_formula_weight         442.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

loop_
_symmetry_equiv_pos_as_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                   7.6210(3)
_cell_length_b                   25.8409(8)
_cell_length_c                   8.7978(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.450(5)
_cell_angle_gamma                90.00
_cell_volume                     1589.48(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13451
_cell_measurement_theta_min      1.58
_cell_measurement_theta_max      27.49
_cell_measurement_wavelength     0.71073

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_absorpt_coefficient_mu    1.331
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction, 2003)'
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_T_max  0.944


_exptl_special_details           
;

;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13451
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         27.49
_reflns_number_total             3547
_reflns_number_gt                3253
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_structure_solution    'Sir92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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)+(0.0180P)²+1.3883P] 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_number_reflns         3547
_refine_ls_number_parameters     211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0216
_refine_ls_wR_factor_ref         0.0488
_refine_ls_wR_factor_gt          0.0474
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.26318(2) 0.142595(6) 0.375274(19) 0.00912(5) Uani 1 1 d . . .
Cl1 Cl 0.59241(7) 0.168897(19) 0.52859(6) 0.01583(11) Uani 1 1 d . . .
Cl2 Cl 0.38536(7) 0.066528(19) 0.28605(6) 0.01538(11) Uani 1 1 d . . .
O6 O 0.2124(2) -0.02249(5) 0.94706(18) 0.0161(3) Uani 1 1 d . . .
N1 N -0.0462(2) 0.00913(6) 0.7270(2) 0.0123(3) Uani 1 1 d . . .
H1 H -0.1221 -0.0090 0.7564 0.015 Uiso 1 1 calc R . .
N3 N -0.0319(2) 0.06849(6) 0.5275(2) 0.0123(3) Uani 1 1 d . . .
N7 N 0.4433(2) 0.04882(6) 0.8122(2) 0.0130(3) Uani 1 1 d . . .
H7 H 0.5337 0.0360 0.8979 0.016 Uiso 1 1 calc R . .
N9 N 0.2959(2) 0.09536(6) 0.5843(2) 0.0113(3) Uani 1 1 d . . .
C2 C -0.1259(3) 0.03875(8) 0.5879(2) 0.0130(4) Uani 1 1 d . . .
H2 H -0.2582 0.0376 0.5317 0.016 Uiso 1 1 calc R . .
C4 C 0.1603(3) 0.06798(7) 0.6191(2) 0.0110(4) Uani 1 1 d . . .
C5 C 0.2513(3) 0.03899(8) 0.7602(2) 0.0114(4) Uani 1 1 d . . .
C6 C 0.1483(3) 0.00607(8) 0.8246(2) 0.0125(4) Uani 1 1 d . . .
C8 C 0.4624(3) 0.08198(8) 0.7041(3) 0.0135(4) Uani 1 1 d . . .
H8 H 0.5799 0.0945 0.7115 0.016 Uiso 1 1 calc R . .
C11 C 0.0537(3) 0.15122(8) 0.1165(2) 0.0127(4) Uani 1 1 d . . .
C12 C -0.0421(3) 0.13958(7) 0.2214(2) 0.0112(4) Uani 1 1 d . . .
H12 H -0.1261 0.1117 0.1968 0.013 Uiso 1 1 calc R . .
C13 C -0.0103(3) 0.17023(8) 0.3632(2) 0.0114(4) Uani 1 1 d . . .
H13 H -0.0751 0.1622 0.4301 0.014 Uiso 1 1 calc R . .
C14 C 0.1179(3) 0.21280(7) 0.4062(2) 0.0112(4) Uani 1 1 d . . .
C15 C 0.2161(3) 0.22269(8) 0.3021(3) 0.0129(4) Uani 1 1 d . . .
H15 H 0.3043 0.2496 0.3287 0.015 Uiso 1 1 calc R . .
C16 C 0.1839(3) 0.19292(8) 0.1594(3) 0.0138(4) Uani 1 1 d . . .
H16 H 0.2491 0.2008 0.0928 0.017 Uiso 1 1 calc R . .
C17 C 0.0232(3) 0.11940(8) -0.0337(3) 0.0175(4) Uani 1 1 d . . .
H17A H -0.0679 0.1363 -0.1300 0.026 Uiso 1 1 calc R . .
H17B H -0.0243 0.0859 -0.0220 0.026 Uiso 1 1 calc R . .
H17C H 0.1424 0.1156 -0.0458 0.026 Uiso 1 1 calc R . .
C18 C 0.1564(3) 0.24710(8) 0.5549(3) 0.0135(4) Uani 1 1 d . . .
H18 H 0.2951 0.2515 0.6119 0.016 Uiso 1 1 calc R . .
C19 C 0.0678(3) 0.30046(8) 0.4935(3) 0.0177(4) Uani 1 1 d . . .
H19A H 0.1264 0.3154 0.4254 0.027 Uiso 1 1 calc R . .
H19B H 0.0888 0.3226 0.5868 0.027 Uiso 1 1 calc R . .
H19C H -0.0671 0.2967 0.4300 0.027 Uiso 1 1 calc R . .
C20 C 0.0827(3) 0.22448(8) 0.6779(3) 0.0165(4) Uani 1 1 d . . .
H20A H -0.0540 0.2214 0.6262 0.025 Uiso 1 1 calc R . .
H20B H 0.1175 0.2468 0.7726 0.025 Uiso 1 1 calc R . .
H20C H 0.1380 0.1909 0.7125 0.025 Uiso 1 1 calc R . .


_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 N9 2.1377(16) . ?
Ru1 C15 2.155(2) . ?
Ru1 C13 2.1651(19) . ?
Ru1 C12 2.1783(19) . ?
Ru1 C16 2.179(2) . ?
Ru1 C14 2.1978(19) . ?
Ru1 C11 2.211(2) . ?
Ru1 Cl1 2.4255(5) . ?
Ru1 Cl2 2.4349(5) . ?
O6 C6 1.235(2) . ?
N1 C2 1.364(3) . ?
N1 C6 1.388(3) . ?
N1 H1 0.8600 . ?
N3 C2 1.300(3) . ?
N3 C4 1.362(3) . ?
N7 C8 1.330(3) . ?
N7 C5 1.372(2) . ?
N7 H7 0.8600 . ?
N9 C8 1.333(3) . ?
N9 C4 1.384(2) . ?
C2 H2 0.9300 . ?
C4 C5 1.378(3) . ?
C5 C6 1.419(3) . ?
C8 H8 0.9300 . ?
C11 C16 1.411(3) . ?
C11 C12 1.418(3) . ?
C11 C17 1.494(3) . ?
C12 C13 1.415(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.419(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.418(3) . ?
C14 C18 1.509(3) . ?
C15 C16 1.408(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C20 1.520(3) . ?
C18 C19 1.536(3) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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
N9 Ru1 C15 138.95(7) . . ?
N9 Ru1 C13 90.62(7) . . ?
C15 Ru1 C13 68.04(7) . . ?
N9 Ru1 C12 104.15(7) . . ?
C15 Ru1 C12 80.73(7) . . ?
C13 Ru1 C12 38.03(7) . . ?
N9 Ru1 C16 170.90(7) . . ?
C15 Ru1 C16 37.90(8) . . ?
C13 Ru1 C16 80.37(7) . . ?
C12 Ru1 C16 67.81(7) . . ?
N9 Ru1 C14 104.89(7) . . ?
C15 Ru1 C14 38.00(7) . . ?
C13 Ru1 C14 37.95(7) . . ?
C12 Ru1 C14 68.93(7) . . ?
C16 Ru1 C14 68.69(7) . . ?
N9 Ru1 C11 137.11(7) . . ?
C15 Ru1 C11 68.24(7) . . ?
C13 Ru1 C11 68.28(7) . . ?
C12 Ru1 C11 37.68(7) . . ?
C16 Ru1 C11 37.48(7) . . ?
C14 Ru1 C11 81.45(7) . . ?
N9 Ru1 Cl1 86.61(5) . . ?
C15 Ru1 Cl1 84.81(5) . . ?
C13 Ru1 Cl1 134.21(5) . . ?
C12 Ru1 Cl1 165.53(5) . . ?
C16 Ru1 Cl1 100.61(5) . . ?
C14 Ru1 Cl1 99.23(5) . . ?
C11 Ru1 Cl1 135.05(5) . . ?
N9 Ru1 Cl2 83.55(4) . . ?
C15 Ru1 Cl2 135.94(5) . . ?
C13 Ru1 Cl2 137.27(5) . . ?
C12 Ru1 Cl2 102.80(5) . . ?
C16 Ru1 Cl2 102.12(5) . . ?
C14 Ru1 Cl2 169.22(5) . . ?
C11 Ru1 Cl2 87.79(5) . . ?
Cl1 Ru1 Cl2 87.813(17) . . ?
C2 N1 C6 124.86(17) . . ?
C2 N1 H1 117.6 . . ?
C6 N1 H1 117.6 . . ?
C2 N3 C4 113.00(17) . . ?
C8 N7 C5 106.67(16) . . ?
C8 N7 H7 126.7 . . ?
C5 N7 H7 126.7 . . ?
C8 N9 C4 104.63(16) . . ?
C8 N9 Ru1 125.24(13) . . ?
C4 N9 Ru1 129.82(13) . . ?
N3 C2 N1 125.25(18) . . ?
N3 C2 H2 117.4 . . ?
N1 C2 H2 117.4 . . ?
N3 C4 C5 125.12(18) . . ?
N3 C4 N9 125.92(18) . . ?
C5 C4 N9 108.94(17) . . ?
N7 C5 C4 106.70(17) . . ?
N7 C5 C6 131.60(18) . . ?
C4 C5 C6 121.70(18) . . ?
O6 C6 N1 121.86(18) . . ?
O6 C6 C5 128.08(18) . . ?
N1 C6 C5 110.06(17) . . ?
N7 C8 N9 113.06(17) . . ?
N7 C8 H8 123.5 . . ?
N9 C8 H8 123.5 . . ?
C16 C11 C12 118.49(18) . . ?
C16 C11 C17 120.16(18) . . ?
C12 C11 C17 121.33(18) . . ?
C16 C11 Ru1 70.03(11) . . ?
C12 C11 Ru1 69.90(11) . . ?
C17 C11 Ru1 130.51(14) . . ?
C13 C12 C11 120.22(18) . . ?
C13 C12 Ru1 70.48(11) . . ?
C11 C12 Ru1 72.42(11) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
Ru1 C12 H12 129.7 . . ?
C12 C13 C14 121.80(18) . . ?
C12 C13 Ru1 71.49(11) . . ?
C14 C13 Ru1 72.27(11) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
Ru1 C13 H13 129.8 . . ?
C15 C14 C13 116.88(18) . . ?
C15 C14 C18 118.94(17) . . ?
C13 C14 C18 124.18(17) . . ?
C15 C14 Ru1 69.36(11) . . ?
C13 C14 Ru1 69.78(11) . . ?
C18 C14 Ru1 131.17(13) . . ?
C16 C15 C14 121.86(18) . . ?
C16 C15 Ru1 71.98(11) . . ?
C14 C15 Ru1 72.64(11) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
Ru1 C15 H15 128.7 . . ?
C15 C16 C11 120.72(18) . . ?
C15 C16 Ru1 70.12(11) . . ?
C11 C16 Ru1 72.50(12) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
Ru1 C16 H16 130.4 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 C20 113.07(17) . . ?
C14 C18 C19 108.40(17) . . ?
C20 C18 C19 111.12(17) . . ?
C14 C18 H18 108.0 . . ?
C20 C18 H18 108.0 . . ?
C19 C18 H18 108.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 Cl2 0.86 2.40 3.2062(17) 155.4 3_556
N7 H7 O6 0.86 1.90 2.723(2) 158.4 3_657

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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-4
_database_code_depnum_ccdc_archive 'CCDC 1531307'
_audit_update_record             
;
2017-09-15 deposited with the CCDC.
2017-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL

_chemical_name_systematic        
; 
[(p-cymene)bis(chlorido)(5-aminouracil-kN5)ruthenium(II)]
;
_chemical_formula_moiety         'C14 H19 Cl2 N3 O2 Ru'
_chemical_formula_sum            'C14 H19 Cl2 N3 O2 Ru'
_chemical_formula_iupac          '[Ru(C10 H14)(C4 H5 N2 O2)Cl2]'
_chemical_formula_weight         433.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5593(5)
_cell_length_b                   10.1279(7)
_cell_length_c                   11.1478(8)
_cell_angle_alpha                101.641(6)
_cell_angle_beta                 110.181(6)
_cell_angle_gamma                99.969(5)
_cell_volume                     856.87(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5948
_cell_measurement_theta_min      2.03
_cell_measurement_theta_max      27.00
_cell_measurement_wavelength     0.71073

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             436
_exptl_absorpt_coefficient_mu    1.235
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction, 2003)'
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_T_max  0.957

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            5948
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         27.00
_reflns_number_total             3639
_reflns_number_gt                3429
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_structure_solution    'Sir92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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)+(0.0266P)²+1.2075P] 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_number_reflns         3639
_refine_ls_number_parameters     202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0692
_refine_ls_wR_factor_gt          0.0670
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.31682(2) 0.19532(2) 0.65179(2) 0.01161(7) Uani 1 1 d . . .
Cl1 Cl 0.23727(8) 0.21225(7) 0.42744(6) 0.01733(14) Uani 1 1 d . . .
Cl2 Cl 0.30660(8) -0.04799(6) 0.56827(6) 0.01496(13) Uani 1 1 d . . .
O2 O 1.0964(2) 0.17575(19) 1.06937(19) 0.0194(4) Uani 1 1 d . . .
O4 O 0.8088(3) 0.4516(2) 0.8531(3) 0.0389(7) Uani 1 1 d . . .
N1 N 0.8615(3) 0.0713(2) 0.8730(2) 0.0132(4) Uani 1 1 d . . .
H1 H 0.8713 -0.0108 0.8775 0.016 Uiso 1 1 calc R . .
N3 N 0.9512(3) 0.3112(2) 0.9600(2) 0.0188(5) Uani 1 1 d . . .
H3 H 1.0218 0.3842 1.0219 0.023 Uiso 1 1 calc R . .
N5 N 0.5707(3) 0.2275(2) 0.6462(2) 0.0133(4) Uani 1 1 d . . .
H5A H 0.5616 0.1689 0.5703 0.016 Uiso 1 1 calc R . .
H5B H 0.6027 0.3152 0.6414 0.016 Uiso 1 1 calc R . .
C2 C 0.9771(3) 0.1842(3) 0.9733(3) 0.0146(5) Uani 1 1 d . . .
C4 C 0.8227(3) 0.3329(3) 0.8567(3) 0.0207(6) Uani 1 1 d . . .
C5 C 0.7070(3) 0.2086(3) 0.7546(3) 0.0128(5) Uani 1 1 d . . .
C6 C 0.7302(3) 0.0828(3) 0.7652(3) 0.0129(5) Uani 1 1 d . . .
H6 H 0.6566 0.0026 0.6987 0.016 Uiso 1 1 calc R . .
C11 C 0.2543(4) 0.1414(3) 0.8135(3) 0.0196(6) Uani 1 1 d . . .
C12 C 0.3991(4) 0.2590(3) 0.8678(3) 0.0203(6) Uani 1 1 d . . .
H12 H 0.4991 0.2581 0.9359 0.024 Uiso 1 1 calc R . .
C13 C 0.3933(4) 0.3788(3) 0.8193(3) 0.0202(6) Uani 1 1 d . . .
H13 H 0.4908 0.4541 0.8548 0.024 Uiso 1 1 calc R . .
C14 C 0.2425(4) 0.3853(3) 0.7185(3) 0.0207(6) Uani 1 1 d . . .
C15 C 0.0958(3) 0.2650(3) 0.6643(3) 0.0178(6) Uani 1 1 d . . .
H15 H -0.0049 0.2662 0.5973 0.021 Uiso 1 1 calc R . .
C16 C 0.1010(3) 0.1459(3) 0.7101(3) 0.0190(6) Uani 1 1 d . . .
H16 H 0.0045 0.0696 0.6732 0.023 Uiso 1 1 calc R . .
C17 C 0.2641(4) 0.0110(3) 0.8584(3) 0.0287(7) Uani 1 1 d . . .
H17A H 0.3696 -0.0117 0.8617 0.043 Uiso 1 1 calc R . .
H17B H 0.1677 -0.0651 0.7968 0.043 Uiso 1 1 calc R . .
H17C H 0.2614 0.0268 0.9454 0.043 Uiso 1 1 calc R . .
C18 C 0.2307(4) 0.5102(3) 0.6626(3) 0.0307(7) Uani 1 1 d . . .
H18 H 0.1573 0.4740 0.5673 0.037 Uiso 1 1 calc R . .
C19 C 0.1400(6) 0.5998(4) 0.7279(4) 0.0521(11) Uani 1 1 d . . .
H19A H 0.0294 0.5436 0.7142 0.078 Uiso 1 1 calc R . .
H19B H 0.1247 0.6754 0.6890 0.078 Uiso 1 1 calc R . .
H19C H 0.2088 0.6368 0.8217 0.078 Uiso 1 1 calc R . .
C20 C 0.4054(6) 0.5974(4) 0.6762(6) 0.0628(13) Uani 1 1 d . . .
H20A H 0.4783 0.6386 0.7688 0.094 Uiso 1 1 calc R . .
H20B H 0.3870 0.6700 0.6334 0.094 Uiso 1 1 calc R . .
H20C H 0.4597 0.5382 0.6348 0.094 Uiso 1 1 calc R . .


_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 N5 2.165(2) . ?
Ru1 C15 2.168(3) . ?
Ru1 C13 2.169(3) . ?
Ru1 C16 2.174(3) . ?
Ru1 C12 2.181(3) . ?
Ru1 C11 2.190(3) . ?
Ru1 C14 2.199(3) . ?
Ru1 Cl1 2.4056(7) . ?
Ru1 Cl2 2.4270(7) . ?
O2 C2 1.229(3) . ?
O4 C4 1.235(3) . ?
N1 C2 1.366(3) . ?
N1 C6 1.376(3) . ?
N1 H1 0.8600 . ?
N3 C2 1.371(3) . ?
N3 C4 1.376(3) . ?
N3 H3 0.8600 . ?
N5 C5 1.435(3) . ?
N5 H5A 0.9000 . ?
N5 H5B 0.9000 . ?
C4 C5 1.440(4) . ?
C5 C6 1.344(4) . ?
C6 H6 0.9300 . ?
C11 C12 1.414(4) . ?
C11 C16 1.432(4) . ?
C11 C17 1.510(4) . ?
C12 C13 1.427(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.411(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.441(4) . ?
C14 C18 1.522(4) . ?
C15 C16 1.403(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.524(5) . ?
C18 C20 1.540(5) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Ru1 C15 153.29(10) . . ?
N5 Ru1 C13 93.78(10) . . ?
C15 Ru1 C13 68.40(10) . . ?
N5 Ru1 C16 163.03(10) . . ?
C15 Ru1 C16 37.70(11) . . ?
C13 Ru1 C16 81.29(11) . . ?
N5 Ru1 C12 97.71(9) . . ?
C15 Ru1 C12 80.75(10) . . ?
C13 Ru1 C12 38.30(11) . . ?
C16 Ru1 C12 68.41(11) . . ?
N5 Ru1 C11 124.82(9) . . ?
C15 Ru1 C11 68.67(11) . . ?
C13 Ru1 C11 68.99(11) . . ?
C16 Ru1 C11 38.30(11) . . ?
C12 Ru1 C11 37.76(11) . . ?
N5 Ru1 C14 115.96(10) . . ?
C15 Ru1 C14 38.54(10) . . ?
C13 Ru1 C14 37.70(11) . . ?
C16 Ru1 C14 69.24(11) . . ?
C12 Ru1 C14 68.79(11) . . ?
C11 Ru1 C14 82.09(11) . . ?
N5 Ru1 Cl1 81.89(6) . . ?
C15 Ru1 Cl1 90.54(8) . . ?
C13 Ru1 Cl1 121.43(8) . . ?
C16 Ru1 Cl1 114.57(8) . . ?
C12 Ru1 Cl1 159.72(8) . . ?
C11 Ru1 Cl1 152.25(8) . . ?
C14 Ru1 Cl1 93.02(8) . . ?
N5 Ru1 Cl2 82.10(6) . . ?
C15 Ru1 Cl2 123.45(8) . . ?
C13 Ru1 Cl2 149.26(8) . . ?
C16 Ru1 Cl2 93.81(8) . . ?
C12 Ru1 Cl2 111.79(8) . . ?
C11 Ru1 Cl2 88.36(8) . . ?
C14 Ru1 Cl2 161.90(8) . . ?
Cl1 Ru1 Cl2 88.31(2) . . ?
C2 N1 C6 123.1(2) . . ?
C2 N1 H1 118.5 . . ?
C6 N1 H1 118.5 . . ?
C2 N3 C4 126.1(2) . . ?
C2 N3 H3 117.0 . . ?
C4 N3 H3 117.0 . . ?
C5 N5 Ru1 117.61(16) . . ?
C5 N5 H5A 107.9 . . ?
Ru1 N5 H5A 107.9 . . ?
C5 N5 H5B 107.9 . . ?
Ru1 N5 H5B 107.9 . . ?
H5A N5 H5B 107.2 . . ?
O2 C2 N1 123.9(2) . . ?
O2 C2 N3 121.2(2) . . ?
N1 C2 N3 114.9(2) . . ?
O4 C4 N3 121.6(3) . . ?
O4 C4 C5 122.9(3) . . ?
N3 C4 C5 115.5(2) . . ?
C6 C5 N5 123.6(2) . . ?
C6 C5 C4 119.5(2) . . ?
N5 C5 C4 116.9(2) . . ?
C5 C6 N1 120.9(2) . . ?
C5 C6 H6 119.6 . . ?
N1 C6 H6 119.6 . . ?
C12 C11 C16 118.7(3) . . ?
C12 C11 C17 120.7(3) . . ?
C16 C11 C17 120.6(3) . . ?
C12 C11 Ru1 70.80(16) . . ?
C16 C11 Ru1 70.26(16) . . ?
C17 C11 Ru1 128.1(2) . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 Ru1 71.44(16) . . ?
C13 C12 Ru1 70.37(16) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
Ru1 C12 H12 131.3 . . ?
C14 C13 C12 121.3(3) . . ?
C14 C13 Ru1 72.30(16) . . ?
C12 C13 Ru1 71.33(16) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
Ru1 C13 H13 129.6 . . ?
C13 C14 C15 117.4(3) . . ?
C13 C14 C18 123.2(3) . . ?
C15 C14 C18 119.4(3) . . ?
C13 C14 Ru1 70.00(15) . . ?
C15 C14 Ru1 69.58(15) . . ?
C18 C14 Ru1 130.0(2) . . ?
C16 C15 C14 121.7(3) . . ?
C16 C15 Ru1 71.39(15) . . ?
C14 C15 Ru1 71.88(15) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
Ru1 C15 H15 130.3 . . ?
C15 C16 C11 120.2(3) . . ?
C15 C16 Ru1 70.91(15) . . ?
C11 C16 Ru1 71.43(15) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
Ru1 C16 H16 130.4 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 C19 108.7(3) . . ?
C14 C18 C20 114.2(3) . . ?
C19 C18 C20 111.4(3) . . ?
C14 C18 H18 107.4 . . ?
C19 C18 H18 107.4 . . ?
C20 C18 H18 107.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O2 0.86 1.91 2.757(3) 166.6 2_757
N3 H3 O4 0.86 1.91 2.766(3) 173.8 2_767
N5 H5A Cl2 0.90 2.46 3.281(2) 151.0 2_656

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         1.735
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.089

####################################################################### 
# 
# 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 1531305'
_audit_update_record             
;
2017-09-15 deposited with the CCDC.
2017-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL

_chemical_name_systematic        
;
[(p-cymene)bis(chlorido)(2-thiouracil-kS2)ruthenium(II)]
;
_chemical_formula_moiety         'C14 H18 Cl2 N2 O Ru S'
_chemical_formula_sum            'C14 H18 Cl2 N2 O Ru S'
_chemical_formula_iupac          '[Ru(C10 H14)(C4 H4 N2 O1 S1)Cl2]'
_chemical_formula_weight         434.33

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.6956(13)
_cell_length_b                   15.2432(10)
_cell_length_c                   17.810(3)
_cell_angle_alpha                67.308(11)
_cell_angle_beta                 80.069(15)
_cell_angle_gamma                89.881(9)
_cell_volume                     1647.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9728
_cell_measurement_theta_min      2.265
_cell_measurement_theta_max      28.182

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    1.401
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction, 2003)'
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_T_max  0.922


_exptl_special_details           
;
 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            9728
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0795
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.265
_diffrn_reflns_theta_max         28.182
_reflns_number_total             9728
_reflns_number_gt                6775
_reflns_threshold_expression     >2sigma(I)

_cell_oxdiff_twin_number         2
loop_
_cell_oxdiff_twin_id
_cell_oxdiff_twin_matrix_11
_cell_oxdiff_twin_matrix_12
_cell_oxdiff_twin_matrix_13
_cell_oxdiff_twin_matrix_21
_cell_oxdiff_twin_matrix_22
_cell_oxdiff_twin_matrix_23
_cell_oxdiff_twin_matrix_31
_cell_oxdiff_twin_matrix_32
_cell_oxdiff_twin_matrix_33
1 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000
2 1.0010 -0.0002 -0.0017 0.0095 -1.0006 -0.0008 0.9051 0.0002 -1.0003

loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.6343 2562 9152
2 0.3657 2579 9152

_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_structure_solution    'Sir92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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     
'w=1/[σ²(Fo²)+(0.0698P)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_extinction_coef       ?
_refine_ls_number_reflns         9728
_refine_ls_number_parameters     386
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1267
_refine_ls_wR_factor_gt          0.1178
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_restrained_S_all      0.944
_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 0.00310(8) -0.32050(4) 0.62076(4) 0.01697(15) Uani 1 1 d . . . . .
RU2 Ru 0.34815(8) 0.00054(4) 0.78453(3) 0.01594(14) Uani 1 1 d . . . . .
CL1 Cl -0.0777(2) -0.44845(12) 0.58026(10) 0.0202(4) Uani 1 1 d . . . . .
CL2 Cl -0.0319(3) -0.21125(13) 0.48275(11) 0.0231(4) Uani 1 1 d . . . . .
CL3 Cl 0.4705(2) -0.13012(12) 0.74725(11) 0.0195(4) Uani 1 1 d . . . . .
CL4 Cl 0.3852(2) -0.10091(12) 0.92436(11) 0.0192(4) Uani 1 1 d . . . . .
N11 N 0.5985(8) -0.3803(4) 0.4659(4) 0.0196(13) Uani 1 1 d . . . . .
H11 H 0.681784 -0.392114 0.499825 0.023 Uiso 1 1 calc R U . . .
C12 C 0.4161(10) -0.3503(5) 0.4858(4) 0.0182(15) Uani 1 1 d . . . . .
S12 S 0.3576(2) -0.33747(14) 0.57781(12) 0.0218(4) Uani 1 1 d . . . . .
N13 N 0.2927(8) -0.3300(4) 0.4297(4) 0.0211(14) Uani 1 1 d . . . . .
H13 H 0.176886 -0.309496 0.441893 0.025 Uiso 1 1 calc R U . . .
C14 C 0.3355(10) -0.3393(5) 0.3535(5) 0.0199(15) Uani 1 1 d . . . . .
O14 O 0.2118(7) -0.3138(4) 0.3069(3) 0.0271(12) Uani 1 1 d . . . . .
C15 C 0.5293(11) -0.3758(6) 0.3391(5) 0.0273(17) Uani 1 1 d . . . . .
H15 H 0.567977 -0.388039 0.291596 0.033 Uiso 1 1 calc R U . . .
C16 C 0.6558(10) -0.3925(5) 0.3931(5) 0.0247(17) Uani 1 1 d . . . . .
H16 H 0.784071 -0.412749 0.381041 0.030 Uiso 1 1 calc R U . . .
N21 N -0.2364(8) -0.2168(4) 0.8903(4) 0.0230(13) Uani 1 1 d . . . . .
H21 H -0.333736 -0.180018 0.878185 0.028 Uiso 1 1 calc R U . . .
C22 C -0.0435(9) -0.1777(5) 0.8664(4) 0.0162(14) Uani 1 1 d . . . . .
S22 S -0.0014(2) -0.05900(13) 0.81457(12) 0.0210(4) Uani 1 1 d . . . . .
N23 N 0.1000(8) -0.2397(5) 0.8855(4) 0.0236(14) Uani 1 1 d . . . . .
H23 H 0.223699 -0.215805 0.869392 0.028 Uiso 1 1 calc R U . . .
C24 C 0.0730(10) -0.3386(5) 0.9284(5) 0.0221(16) Uani 1 1 d . . . . .
O24 O 0.2208(7) -0.3852(4) 0.9391(4) 0.0359(14) Uani 1 1 d . . . . .
C25 C -0.1367(10) -0.3737(6) 0.9542(4) 0.0222(16) Uani 1 1 d . . . . .
H25 H -0.171395 -0.438278 0.985376 0.027 Uiso 1 1 calc R U . . .
C26 C -0.2834(11) -0.3128(6) 0.9331(5) 0.0272(17) Uani 1 1 d . . . . .
H26 H -0.418659 -0.336304 0.947871 0.033 Uiso 1 1 calc R U . . .
C31 C 0.0914(10) -0.2653(6) 0.7063(5) 0.0242(17) Uani 1 1 d . . . . .
H31 H 0.216102 -0.238479 0.706261 0.029 Uiso 1 1 calc R U . . .
C32 C 0.0462(11) -0.3658(6) 0.7478(5) 0.0237(17) Uani 1 1 d . . . . .
H32 H 0.142720 -0.403632 0.774167 0.028 Uiso 1 1 calc R U . . .
C33 C -0.1408(10) -0.4087(5) 0.7496(4) 0.0199(15) Uani 1 1 d . . . . .
C34 C -0.2834(10) -0.3469(6) 0.7080(4) 0.0206(16) Uani 1 1 d . . . . .
H34 H -0.409525 -0.373117 0.708952 0.025 Uiso 1 1 calc R U . . .
C35 C -0.2402(10) -0.2499(6) 0.6667(5) 0.0231(16) Uani 1 1 d . . . . .
H35 H -0.336091 -0.212682 0.639285 0.028 Uiso 1 1 calc R U . . .
C36 C -0.0528(12) -0.2057(5) 0.6650(4) 0.0259(17) Uani 1 1 d . . . . .
C37 C -0.1937(12) -0.5138(6) 0.7891(5) 0.0302(18) Uani 1 1 d . . . . .
H37 H -0.251918 -0.531616 0.749729 0.036 Uiso 1 1 calc R U . . .
C38 C -0.0130(15) -0.5725(7) 0.8089(7) 0.052(3) Uani 1 1 d . . . . .
H38A H 0.091528 -0.553615 0.760309 0.078 Uiso 1 1 calc R U . . .
H38B H -0.054107 -0.638816 0.826653 0.078 Uiso 1 1 calc R U . . .
H38C H 0.038135 -0.562374 0.852267 0.078 Uiso 1 1 calc R U . . .
C39 C -0.3619(13) -0.5363(7) 0.8672(5) 0.040(2) Uani 1 1 d . . . . .
H39A H -0.312958 -0.515371 0.905532 0.060 Uiso 1 1 calc R U . . .
H39B H -0.396607 -0.603705 0.892903 0.060 Uiso 1 1 calc R U . . .
H39C H -0.480116 -0.503596 0.851262 0.060 Uiso 1 1 calc R U . . .
C40 C 0.0011(13) -0.1020(5) 0.6180(5) 0.0343(19) Uani 1 1 d . . . . .
H40A H 0.145833 -0.089781 0.608185 0.051 Uiso 1 1 calc R U . . .
H40B H -0.063449 -0.067447 0.649546 0.051 Uiso 1 1 calc R U . . .
H40C H -0.044369 -0.081658 0.566051 0.051 Uiso 1 1 calc R U . . .
C41 C 0.6234(10) 0.0908(5) 0.7073(5) 0.0201(16) Uani 1 1 d . . . . .
H41 H 0.753382 0.076167 0.689609 0.024 Uiso 1 1 calc R U . . .
C42 C 0.5803(10) 0.1024(5) 0.7820(5) 0.0216(16) Uani 1 1 d . . . . .
H42 H 0.680485 0.093167 0.814029 0.026 Uiso 1 1 calc R U . . .
C43 C 0.3838(11) 0.1284(5) 0.8107(4) 0.0208(15) Uani 1 1 d . . . . .
C44 C 0.2360(10) 0.1408(5) 0.7602(5) 0.0219(16) Uani 1 1 d . . . . .
H44 H 0.107780 0.158090 0.776760 0.026 Uiso 1 1 calc R U . . .
C45 C 0.2803(10) 0.1272(5) 0.6838(5) 0.0219(16) Uani 1 1 d . . . . .
H45 H 0.180368 0.136115 0.651705 0.026 Uiso 1 1 calc R U . . .
C46 C 0.4715(10) 0.1008(5) 0.6567(4) 0.0207(15) Uani 1 1 d . . . . .
C47 C 0.3388(12) 0.1365(5) 0.8940(4) 0.0292(18) Uani 1 1 d . . . . .
H47 H 0.407487 0.086409 0.931995 0.035 Uiso 1 1 calc R U . . .
C48 C 0.1168(13) 0.1239(7) 0.9320(5) 0.039(2) Uani 1 1 d . . . . .
H48A H 0.047856 0.175998 0.898869 0.059 Uiso 1 1 calc R U . . .
H48B H 0.101245 0.122752 0.986954 0.059 Uiso 1 1 calc R U . . .
H48C H 0.059463 0.065044 0.934341 0.059 Uiso 1 1 calc R U . . .
C49 C 0.4339(13) 0.2334(6) 0.8838(5) 0.035(2) Uani 1 1 d . . . . .
H49A H 0.572845 0.241538 0.855853 0.052 Uiso 1 1 calc R U . . .
H49B H 0.428709 0.235189 0.937376 0.052 Uiso 1 1 calc R U . . .
H49C H 0.359382 0.283734 0.851820 0.052 Uiso 1 1 calc R U . . .
C50 C 0.5130(11) 0.0820(5) 0.5789(4) 0.0251(16) Uani 1 1 d . . . . .
H50A H 0.569644 0.021257 0.590282 0.038 Uiso 1 1 calc R U . . .
H50B H 0.607463 0.131097 0.537369 0.038 Uiso 1 1 calc R U . . .
H50C H 0.388280 0.081470 0.559277 0.038 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
RU1 C31 2.164(7) . ?
RU1 C35 2.166(7) . ?
RU1 C32 2.167(7) . ?
RU1 C34 2.179(7) . ?
RU1 C36 2.187(7) . ?
RU1 C33 2.205(7) . ?
RU1 S12 2.4107(18) . ?
RU1 CL1 2.4171(17) . ?
RU1 CL2 2.4307(19) . ?
RU2 C44 2.171(7) . ?
RU2 C45 2.181(7) . ?
RU2 C42 2.182(7) . ?
RU2 C43 2.194(6) . ?
RU2 C41 2.204(7) . ?
RU2 C46 2.208(7) . ?
RU2 S22 2.4061(18) . ?
RU2 CL4 2.4280(19) . ?
RU2 CL3 2.4301(18) . ?
N11 C12 1.341(9) . ?
N11 C16 1.371(9) . ?
N11 H11 0.8600 . ?
C12 N13 1.351(8) . ?
C12 S12 1.703(7) . ?
N13 C14 1.398(9) . ?
N13 H13 0.8600 . ?
C14 O14 1.231(8) . ?
C14 C15 1.432(10) . ?
C15 C16 1.341(10) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
N21 C22 1.350(8) . ?
N21 C26 1.370(10) . ?
N21 H21 0.8600 . ?
C22 N23 1.339(9) . ?
C22 S22 1.682(7) . ?
N23 C24 1.397(10) . ?
N23 H23 0.8600 . ?
C24 O24 1.216(9) . ?
C24 C25 1.435(10) . ?
C25 C26 1.351(10) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C36 1.422(11) . ?
C31 C32 1.427(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.404(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.431(10) . ?
C33 C37 1.495(10) . ?
C34 C35 1.379(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.416(10) . ?
C35 H35 0.9300 . ?
C36 C40 1.487(10) . ?
C37 C38 1.512(12) . ?
C37 C39 1.553(11) . ?
C37 H37 0.9800 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.390(10) . ?
C41 C46 1.443(10) . ?
C41 H41 0.9300 . ?
C42 C43 1.440(10) . ?
C42 H42 0.9300 . ?
C43 C44 1.415(10) . ?
C43 C47 1.514(10) . ?
C44 C45 1.435(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.404(10) . ?
C45 H45 0.9300 . ?
C46 C50 1.501(10) . ?
C47 C48 1.503(11) . ?
C47 C49 1.542(11) . ?
C47 H47 0.9800 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?

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
C31 RU1 C35 68.2(3) . . ?
C31 RU1 C32 38.5(3) . . ?
C35 RU1 C32 80.6(3) . . ?
C31 RU1 C34 80.1(3) . . ?
C35 RU1 C34 37.0(3) . . ?
C32 RU1 C34 67.5(3) . . ?
C31 RU1 C36 38.1(3) . . ?
C35 RU1 C36 38.0(3) . . ?
C32 RU1 C36 69.2(3) . . ?
C34 RU1 C36 67.8(3) . . ?
C31 RU1 C33 68.8(3) . . ?
C35 RU1 C33 68.5(3) . . ?
C32 RU1 C33 37.4(3) . . ?
C34 RU1 C33 38.1(3) . . ?
C36 RU1 C33 81.9(3) . . ?
C31 RU1 S12 88.14(19) . . ?
C35 RU1 S12 152.1(2) . . ?
C32 RU1 S12 90.04(19) . . ?
C34 RU1 S12 155.6(2) . . ?
C36 RU1 S12 114.2(2) . . ?
C33 RU1 S12 117.63(19) . . ?
C31 RU1 CL1 153.0(2) . . ?
C35 RU1 CL1 119.7(2) . . ?
C32 RU1 CL1 114.8(2) . . ?
C34 RU1 CL1 92.76(19) . . ?
C36 RU1 CL1 157.6(2) . . ?
C33 RU1 CL1 89.49(18) . . ?
S12 RU1 CL1 88.17(6) . . ?
C31 RU1 CL2 119.8(2) . . ?
C35 RU1 CL2 86.5(2) . . ?
C32 RU1 CL2 157.9(2) . . ?
C34 RU1 CL2 111.2(2) . . ?
C36 RU1 CL2 89.6(2) . . ?
C33 RU1 CL2 148.93(18) . . ?
S12 RU1 CL2 93.13(7) . . ?
CL1 RU1 CL2 87.12(6) . . ?
C44 RU2 C45 38.5(3) . . ?
C44 RU2 C42 68.1(3) . . ?
C45 RU2 C42 80.4(3) . . ?
C44 RU2 C43 37.8(3) . . ?
C45 RU2 C43 69.1(3) . . ?
C42 RU2 C43 38.4(3) . . ?
C44 RU2 C41 80.0(3) . . ?
C45 RU2 C41 67.3(3) . . ?
C42 RU2 C41 36.9(3) . . ?
C43 RU2 C41 68.2(3) . . ?
C44 RU2 C46 68.8(3) . . ?
C45 RU2 C46 37.3(3) . . ?
C42 RU2 C46 68.6(3) . . ?
C43 RU2 C46 82.3(3) . . ?
C41 RU2 C46 38.2(3) . . ?
C44 RU2 S22 86.98(18) . . ?
C45 RU2 S22 89.44(19) . . ?
C42 RU2 S22 150.8(2) . . ?
C43 RU2 S22 112.44(19) . . ?
C41 RU2 S22 155.30(19) . . ?
C46 RU2 S22 117.33(18) . . ?
C44 RU2 CL4 119.5(2) . . ?
C45 RU2 CL4 158.0(2) . . ?
C42 RU2 CL4 89.4(2) . . ?
C43 RU2 CL4 90.8(2) . . ?
C41 RU2 CL4 114.56(19) . . ?
C46 RU2 CL4 152.33(18) . . ?
S22 RU2 CL4 90.11(6) . . ?
C44 RU2 CL3 154.7(2) . . ?
C45 RU2 CL3 116.2(2) . . ?
C42 RU2 CL3 116.2(2) . . ?
C43 RU2 CL3 154.49(19) . . ?
C41 RU2 CL3 90.2(2) . . ?
C46 RU2 CL3 89.08(19) . . ?
S22 RU2 CL3 92.86(6) . . ?
CL4 RU2 CL3 85.80(6) . . ?
C12 N11 C16 121.9(6) . . ?
C12 N11 H11 119.1 . . ?
C16 N11 H11 119.1 . . ?
N11 C12 N13 116.9(6) . . ?
N11 C12 S12 118.6(5) . . ?
N13 C12 S12 124.4(5) . . ?
C12 S12 RU1 114.9(2) . . ?
C12 N13 C14 126.1(6) . . ?
C12 N13 H13 117.0 . . ?
C14 N13 H13 117.0 . . ?
O14 C14 N13 118.8(6) . . ?
O14 C14 C15 128.0(7) . . ?
N13 C14 C15 113.2(6) . . ?
C16 C15 C14 121.0(7) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 N11 120.8(6) . . ?
C15 C16 H16 119.6 . . ?
N11 C16 H16 119.6 . . ?
C22 N21 C26 122.7(6) . . ?
C22 N21 H21 118.7 . . ?
C26 N21 H21 118.7 . . ?
N23 C22 N21 115.2(6) . . ?
N23 C22 S22 125.7(5) . . ?
N21 C22 S22 119.1(5) . . ?
C22 S22 RU2 115.0(2) . . ?
C22 N23 C24 127.8(6) . . ?
C22 N23 H23 116.1 . . ?
C24 N23 H23 116.1 . . ?
O24 C24 N23 119.6(6) . . ?
O24 C24 C25 127.1(7) . . ?
N23 C24 C25 113.3(6) . . ?
C26 C25 C24 119.8(7) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 N21 121.2(6) . . ?
C25 C26 H26 119.4 . . ?
N21 C26 H26 119.4 . . ?
C36 C31 C32 120.5(6) . . ?
C36 C31 RU1 71.8(4) . . ?
C32 C31 RU1 70.9(4) . . ?
C36 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
RU1 C31 H31 130.1 . . ?
C33 C32 C31 121.4(7) . . ?
C33 C32 RU1 72.7(4) . . ?
C31 C32 RU1 70.6(4) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
RU1 C32 H32 129.9 . . ?
C32 C33 C34 116.8(6) . . ?
C32 C33 C37 123.8(7) . . ?
C34 C33 C37 119.3(6) . . ?
C32 C33 RU1 69.8(4) . . ?
C34 C33 RU1 70.0(4) . . ?
C37 C33 RU1 129.0(5) . . ?
C35 C34 C33 122.3(6) . . ?
C35 C34 RU1 71.0(4) . . ?
C33 C34 RU1 71.9(4) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
RU1 C34 H34 131.2 . . ?
C34 C35 C36 121.3(7) . . ?
C34 C35 RU1 72.0(4) . . ?
C36 C35 RU1 71.8(4) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
RU1 C35 H35 129.3 . . ?
C35 C36 C31 117.6(7) . . ?
C35 C36 C40 122.4(7) . . ?
C31 C36 C40 119.9(7) . . ?
C35 C36 RU1 70.2(4) . . ?
C31 C36 RU1 70.1(4) . . ?
C40 C36 RU1 127.8(5) . . ?
C33 C37 C38 113.9(7) . . ?
C33 C37 C39 109.0(7) . . ?
C38 C37 C39 111.8(7) . . ?
C33 C37 H37 107.3 . . ?
C38 C37 H37 107.3 . . ?
C39 C37 H37 107.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 121.6(6) . . ?
C42 C41 RU2 70.7(4) . . ?
C46 C41 RU2 71.1(4) . . ?
C42 C41 H41 119.2 . . ?
C46 C41 H41 119.2 . . ?
RU2 C41 H41 132.2 . . ?
C41 C42 C43 121.4(6) . . ?
C41 C42 RU2 72.4(4) . . ?
C43 C42 RU2 71.2(4) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
RU2 C42 H42 129.6 . . ?
C44 C43 C42 117.2(6) . . ?
C44 C43 C47 122.6(6) . . ?
C42 C43 C47 120.1(7) . . ?
C44 C43 RU2 70.2(4) . . ?
C42 C43 RU2 70.3(4) . . ?
C47 C43 RU2 127.8(5) . . ?
C43 C44 C45 121.2(6) . . ?
C43 C44 RU2 72.0(4) . . ?
C45 C44 RU2 71.1(4) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
RU2 C44 H44 130.1 . . ?
C46 C45 C44 121.3(6) . . ?
C46 C45 RU2 72.4(4) . . ?
C44 C45 RU2 70.4(4) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
RU2 C45 H45 130.6 . . ?
C45 C46 C41 117.3(6) . . ?
C45 C46 C50 120.8(6) . . ?
C41 C46 C50 121.8(6) . . ?
C45 C46 RU2 70.3(4) . . ?
C41 C46 RU2 70.8(4) . . ?
C50 C46 RU2 128.8(5) . . ?
C48 C47 C43 114.3(6) . . ?
C48 C47 C49 111.2(7) . . ?
C43 C47 C49 108.2(6) . . ?
C48 C47 H47 107.6 . . ?
C43 C47 H47 107.6 . . ?
C49 C47 H47 107.6 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

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
N11 H11 CL1 0.86 2.29 3.132(6) 167.9 1_655
N13 H13 CL2 0.86 2.28 3.080(6) 154.5 .
N21 H21 CL3 0.86 2.72 3.347(6) 130.6 1_455
N21 H21 CL4 0.86 2.43 3.192(6) 148.3 1_455
N23 H23 CL3 0.86 2.40 3.122(6) 142.2 .
N23 H23 CL4 0.86 2.63 3.194(6) 124.7 .
N13 H13 CL2 0.86 2.28 3.080(6) 154.5 .
N23 H23 CL3 0.86 2.40 3.122(6) 142.2 .
N23 H23 CL4 0.86 2.63 3.194(6) 124.7 .

_diffrn_measured_fraction_theta_max 0.915
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.161
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.161

####################################################################### 
# 
# 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-5
_database_code_depnum_ccdc_archive 'CCDC 1531308'
_audit_update_record             
;
2017-09-15 deposited with the CCDC.
2017-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL

_chemical_name_systematic        
; 
[tetrakis(p-cymene)tetrakis(mu-cytosinato-kN1:kO2,kN3)tetraruthenium(II)] triflate
;
_chemical_formula_moiety         'C56 H72 N12 O4 Ru4, 4(C S F3 O3) '
_chemical_formula_sum            'C60 H72 F12 N12 O16 Ru4 S4'
_chemical_formula_iupac          '[Ru4(C10 H14)4(C4 H4 N3 O1)4](C S F3 O3)4'
_chemical_formula_weight         1977.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4B'

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


_cell_length_a                   14.4901(3)
_cell_length_b                   14.4901(3)
_cell_length_c                   17.3192(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3636.39(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28399
_cell_measurement_theta_min      1.83
_cell_measurement_theta_max      27.99
_cell_measurement_wavelength     0.71073


_cell_special_details            
;

;

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_F_000             1984
_exptl_absorpt_coefficient_mu    1.034
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction, 2003)'
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_T_max  0.941


_exptl_special_details           
;

;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            28399
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         27.99
_reflns_number_total             4225
_reflns_number_gt                3563
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_structure_solution    'Sir92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'


_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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.
 The p-cymeno ligand and triflate counterion are dissordered over two
 positions with occupation factors of 63 and 37%, respectively. Soft restraints
 were applied to model the dissordered molecules.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0563P)²+19.5270P] 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_number_reflns         4225
_refine_ls_number_parameters     308
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1460
_refine_ls_wR_factor_gt          0.1379
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
RU1 Ru 0.50709(2) 0.24240(2) 0.71419(2) 0.03075(14) Uani 1 1 d . . . . .
N1 N 0.3190(2) 0.1063(2) 0.8290(2) 0.0264(7) Uani 1 1 d . . . . .
C2 C 0.3849(3) 0.1513(3) 0.7887(3) 0.0264(8) Uani 1 1 d . . . . .
O2 O 0.4097(2) 0.1311(2) 0.71961(18) 0.0304(7) Uani 1 1 d . . . . .
N3 N 0.4321(2) 0.2247(2) 0.8163(2) 0.0283(7) Uani 1 1 d . . . . .
C4 C 0.4198(3) 0.2548(3) 0.8892(3) 0.0316(9) Uani 1 1 d . . . . .
N4 N 0.4665(3) 0.3280(3) 0.9141(3) 0.0428(10) Uani 1 1 d . . . . .
H4A H 0.504205 0.355937 0.883736 0.051 Uiso 1 1 calc R U . . .
H4B H 0.458883 0.347500 0.960609 0.051 Uiso 1 1 calc R U . . .
C5 C 0.3569(3) 0.2053(3) 0.9362(3) 0.0357(10) Uani 1 1 d . . . . .
H5 H 0.348916 0.220615 0.987895 0.043 Uiso 1 1 calc R U . . .
C6 C 0.3083(3) 0.1350(3) 0.9038(3) 0.0329(10) Uani 1 1 d . . . . .
H6 H 0.265263 0.104472 0.934369 0.039 Uiso 1 1 calc R U . . .
C11A C 0.6385(7) 0.1840(8) 0.7595(6) 0.052(2) Uiso 0.626(2) 1 d . . P A 1
C12A C 0.6198(6) 0.1549(7) 0.6836(7) 0.046(2) Uiso 0.626(2) 1 d . . P A 1
H12A H 0.618549 0.091912 0.673262 0.055 Uiso 0.626(2) 1 calc R U P A 1
C13A C 0.6016(6) 0.2210(5) 0.6185(5) 0.0420(18) Uiso 0.626(2) 1 d D . P A 1
H13A H 0.588909 0.201412 0.568475 0.050 Uiso 0.626(2) 1 calc R U P A 1
C14A C 0.6055(4) 0.3160(5) 0.6395(4) 0.0238(13) Uiso 0.626(2) 1 d D . P A 1
C15A C 0.6230(5) 0.3383(5) 0.7176(4) 0.0235(14) Uiso 0.626(2) 1 d D . P A 1
H15A H 0.625836 0.400825 0.729553 0.028 Uiso 0.626(2) 1 calc R U P A 1
C16A C 0.6364(7) 0.2773(8) 0.7788(6) 0.048(2) Uiso 0.626(2) 1 d . . P A 1
H16A H 0.643521 0.297640 0.829406 0.058 Uiso 0.626(2) 1 calc R U P A 1
C17A C 0.6480(11) 0.1088(11) 0.8218(9) 0.098(5) Uiso 0.626(2) 1 d . . P A 1
H17A H 0.648150 0.049074 0.797763 0.148 Uiso 0.626(2) 1 calc R U P A 1
H17B H 0.704748 0.117467 0.849499 0.148 Uiso 0.626(2) 1 calc R U P A 1
H17C H 0.597041 0.112822 0.857094 0.148 Uiso 0.626(2) 1 calc R U P A 1
C18A C 0.5920(5) 0.3912(5) 0.5787(4) 0.048(2) Uiso 0.626(2) 1 d D . P A 1
H18A H 0.542581 0.371319 0.543869 0.058 Uiso 0.626(2) 1 calc R U P A 1
C19A C 0.6783(7) 0.4038(7) 0.5313(6) 0.070(3) Uiso 0.626(2) 1 d D . P A 1
H19A H 0.695417 0.345887 0.508491 0.105 Uiso 0.626(2) 1 calc R U P A 1
H19B H 0.667063 0.448260 0.491331 0.105 Uiso 0.626(2) 1 calc R U P A 1
H19C H 0.727386 0.425190 0.563950 0.105 Uiso 0.626(2) 1 calc R U P A 1
C20A C 0.5625(9) 0.4805(6) 0.6157(6) 0.078(3) Uiso 0.626(2) 1 d D . P A 1
H20A H 0.507515 0.470420 0.645443 0.117 Uiso 0.626(2) 1 calc R U P A 1
H20B H 0.610759 0.502482 0.648953 0.117 Uiso 0.626(2) 1 calc R U P A 1
H20C H 0.550436 0.525552 0.576334 0.117 Uiso 0.626(2) 1 calc R U P A 1
C11B C 0.6284(6) 0.1544(6) 0.7185(7) 0.0127(18) Uiso 0.374(2) 1 d . . P A 2
C12B C 0.6027(8) 0.1677(9) 0.6377(8) 0.031(2) Uiso 0.374(2) 1 d . . P A 2
H12B H 0.592127 0.118247 0.604613 0.037 Uiso 0.374(2) 1 calc R U P A 2
C13B C 0.5937(13) 0.2754(8) 0.6088(11) 0.059(4) Uiso 0.374(2) 1 d D . P A 2
H13B H 0.580329 0.288456 0.557481 0.071 Uiso 0.374(2) 1 calc R U P A 2
C14B C 0.6059(10) 0.3457(8) 0.6605(9) 0.050(4) Uiso 0.374(2) 1 d D . P A 2
C15B C 0.6309(15) 0.3170(11) 0.7363(10) 0.063(6) Uiso 0.374(2) 1 d D . P A 2
H15B H 0.640335 0.363298 0.772695 0.076 Uiso 0.374(2) 1 calc R U P A 2
C16B C 0.6411(7) 0.2371(8) 0.7583(6) 0.0174(19) Uiso 0.374(2) 1 d . . P A 2
H16B H 0.660280 0.230779 0.809302 0.021 Uiso 0.374(2) 1 calc R U P A 2
C17B C 0.6369(14) 0.0607(13) 0.7474(12) 0.065(5) Uiso 0.374(2) 1 d . . P A 2
H17D H 0.623992 0.017903 0.706422 0.097 Uiso 0.374(2) 1 calc R U P A 2
H17E H 0.698545 0.050848 0.765944 0.097 Uiso 0.374(2) 1 calc R U P A 2
H17F H 0.593843 0.051310 0.788737 0.097 Uiso 0.374(2) 1 calc R U P A 2
C18B C 0.5979(8) 0.4482(8) 0.6408(7) 0.155(15) Uiso 0.374(2) 1 d D . P A 2
H18B H 0.565035 0.478697 0.683141 0.186 Uiso 0.374(2) 1 calc R U P A 2
C19B C 0.6919(11) 0.4918(12) 0.6342(16) 0.166(15) Uiso 0.374(2) 1 d D . P A 2
H19D H 0.725565 0.481957 0.681249 0.248 Uiso 0.374(2) 1 calc R U P A 2
H19E H 0.724823 0.464424 0.591931 0.248 Uiso 0.374(2) 1 calc R U P A 2
H19F H 0.685268 0.556876 0.625323 0.248 Uiso 0.374(2) 1 calc R U P A 2
C20B C 0.5424(10) 0.4620(10) 0.5681(8) 0.073(5) Uiso 0.374(2) 1 d D . P A 2
H20D H 0.483028 0.433528 0.574000 0.110 Uiso 0.374(2) 1 calc R U P A 2
H20E H 0.534707 0.526812 0.558748 0.110 Uiso 0.374(2) 1 calc R U P A 2
H20F H 0.574262 0.434360 0.525356 0.110 Uiso 0.374(2) 1 calc R U P A 2
S1A S 0.6285(16) 0.5261(13) 0.9081(13) 0.0708(8) Uani 0.626(2) 1 d D U P A 1
O11A O 0.7022(9) 0.4417(7) 0.9027(6) 0.112(4) Uani 0.626(2) 1 d . . P A 1
O12A O 0.6365(8) 0.5553(9) 0.9814(6) 0.097(4) Uani 0.626(2) 1 d . . P A 1
O13A O 0.5567(7) 0.4970(10) 0.8649(8) 0.094(4) Uani 0.626(2) 1 d . . P A 1
C1A C 0.6895(4) 0.6072(5) 0.8508(4) 0.068(2) Uani 0.626(2) 1 d D U P A 1
F1A F 0.6431(5) 0.6845(5) 0.8579(5) 0.103(3) Uani 0.626(2) 1 d D . P A 1
F2A F 0.6930(6) 0.5874(6) 0.7770(4) 0.106(3) Uani 0.626(2) 1 d D . P A 1
F3A F 0.7742(5) 0.6233(7) 0.8739(6) 0.109(4) Uani 0.626(2) 1 d D . P A 1
S1B S 0.635(3) 0.537(2) 0.904(2) 0.0707(9) Uani 0.374(2) 1 d D U P A 2
O11B O 0.5483(9) 0.5989(11) 0.9321(6) 0.076(4) Uani 0.374(2) 1 d . . P A 2
O12B O 0.6835(13) 0.5079(10) 0.9658(8) 0.071(4) Uani 0.374(2) 1 d . . P A 2
O13B O 0.6035(12) 0.4729(14) 0.8542(11) 0.078(6) Uani 0.374(2) 1 d . . P A 2
C1B C 0.7014(7) 0.6209(6) 0.8542(5) 0.068(2) Uani 0.374(2) 1 d D U P A 2
F1B F 0.7260(10) 0.6868(8) 0.9020(6) 0.111(6) Uani 0.374(2) 1 d D . P A 2
F2B F 0.6635(8) 0.6605(8) 0.7939(5) 0.073(3) Uani 0.374(2) 1 d D . P A 2
F3B F 0.7771(8) 0.5801(10) 0.8305(9) 0.166(14) Uani 0.374(2) 1 d D . P A 2


_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 C16B 2.088(10) . ?
RU1 N3 2.092(4) . ?
RU1 N1 2.119(4) 8_657 ?
RU1 C15B 2.13(2) . ?
RU1 C12A 2.134(9) . ?
RU1 O2 2.145(3) . ?
RU1 C11B 2.172(9) . ?
RU1 C13A 2.173(9) . ?
RU1 C15A 2.181(7) . ?
RU1 C14A 2.201(6) . ?
RU1 C12B 2.202(12) . ?
RU1 C11A 2.226(10) . ?
N1 C2 1.350(5) . ?
N1 C6 1.370(6) . ?
N1 RU1 2.119(4) 7_567 ?
C2 O2 1.283(5) . ?
C2 N3 1.352(6) . ?
N3 C4 1.348(6) . ?
C4 N4 1.330(6) . ?
C4 C5 1.416(7) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
C5 C6 1.359(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C11A C16A 1.393(14) . ?
C11A C12A 1.407(14) . ?
C11A C17A 1.541(18) . ?
C12A C13A 1.502(13) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.425(10) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.415(9) . ?
C14A C18A 1.528(10) . ?
C15A C16A 1.393(11) . ?
C15A H15A 0.9300 . ?
C16A H16A 0.9300 . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C18A C20A 1.506(8) . ?
C18A C19A 1.506(8) . ?
C18A H18A 0.9800 . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C11B C16B 1.395(15) . ?
C11B C17B 1.45(2) . ?
C11B C12B 1.461(15) . ?
C12B C13B 1.644(17) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.368(16) . ?
C13B H13B 0.9300 . ?
C14B C15B 1.424(18) . ?
C14B C18B 1.528(10) . ?
C15B C16B 1.228(18) . ?
C15B H15B 0.9300 . ?
C16B H16B 0.9300 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C18B C20B 1.506(8) . ?
C18B C19B 1.506(8) . ?
C18B H18B 0.9800 . ?
C19B H19D 0.9600 . ?
C19B H19E 0.9600 . ?
C19B H19F 0.9600 . ?
C20B H20D 0.9600 . ?
C20B H20E 0.9600 . ?
C20B H20F 0.9600 . ?
S1A O12A 1.34(3) . ?
S1A O13A 1.35(3) . ?
S1A O11A 1.63(3) . ?
S1A C1A 1.773(8) . ?
C1A F2A 1.312(4) . ?
C1A F3A 1.312(4) . ?
C1A F1A 1.312(4) . ?
S1B O13B 1.34(4) . ?
S1B O12B 1.35(5) . ?
S1B O11B 1.63(5) . ?
S1B C1B 1.773(8) . ?
C1B F3B 1.312(4) . ?
C1B F2B 1.312(4) . ?
C1B F1B 1.312(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16B RU1 N3 99.7(3) . . ?
C16B RU1 N1 150.4(3) . 8_657 ?
N3 RU1 N1 87.70(14) . 8_657 ?
C16B RU1 C15B 33.8(5) . . ?
N3 RU1 C15B 110.3(5) . . ?
N1 RU1 C15B 116.8(4) 8_657 . ?
N3 RU1 C12A 122.3(3) . . ?
N1 RU1 C12A 144.8(3) 8_657 . ?
C16B RU1 O2 124.6(3) . . ?
N3 RU1 O2 61.90(13) . . ?
N1 RU1 O2 84.22(12) 8_657 . ?
C15B RU1 O2 158.2(4) . . ?
C12A RU1 O2 93.9(3) . . ?
C16B RU1 C11B 38.2(4) . . ?
N3 RU1 C11B 108.6(3) . . ?
N1 RU1 C11B 161.2(3) 8_657 . ?
C15B RU1 C11B 67.1(5) . . ?
O2 RU1 C11B 95.1(3) . . ?
N3 RU1 C13A 162.8(2) . . ?
N1 RU1 C13A 107.1(2) 8_657 . ?
C12A RU1 C13A 40.8(4) . . ?
O2 RU1 C13A 109.9(2) . . ?
N3 RU1 C15A 117.1(2) . . ?
N1 RU1 C15A 105.8(2) 8_657 . ?
C12A RU1 C15A 78.3(3) . . ?
O2 RU1 C15A 169.9(2) . . ?
C13A RU1 C15A 68.1(3) . . ?
N3 RU1 C14A 153.3(2) . . ?
N1 RU1 C14A 92.36(19) 8_657 . ?
C12A RU1 C14A 69.3(3) . . ?
O2 RU1 C14A 144.7(2) . . ?
C13A RU1 C14A 38.0(3) . . ?
C15A RU1 C14A 37.7(3) . . ?
C16B RU1 C12B 67.5(5) . . ?
N3 RU1 C12B 140.8(4) . . ?
N1 RU1 C12B 122.2(4) 8_657 . ?
C15B RU1 C12B 80.1(6) . . ?
O2 RU1 C12B 94.0(3) . . ?
C11B RU1 C12B 39.0(4) . . ?
N3 RU1 C11A 95.7(3) . . ?
N1 RU1 C11A 170.6(3) 8_657 . ?
C12A RU1 C11A 37.6(4) . . ?
O2 RU1 C11A 105.2(3) . . ?
C13A RU1 C11A 71.0(4) . . ?
C15A RU1 C11A 64.8(4) . . ?
C14A RU1 C11A 80.6(3) . . ?
C2 N1 C6 114.9(4) . . ?
C2 N1 RU1 124.3(3) . 7_567 ?
C6 N1 RU1 120.7(3) . 7_567 ?
O2 C2 N1 124.7(4) . . ?
O2 C2 N3 111.6(4) . . ?
N1 C2 N3 123.7(4) . . ?
O2 C2 RU1 56.9(2) . . ?
N1 C2 RU1 177.9(3) . . ?
N3 C2 RU1 54.7(2) . . ?
C2 O2 RU1 93.1(2) . . ?
C4 N3 C2 121.3(4) . . ?
C4 N3 RU1 145.2(3) . . ?
C2 N3 RU1 93.4(3) . . ?
N4 C4 N3 119.6(4) . . ?
N4 C4 C5 123.0(5) . . ?
N3 C4 C5 117.3(4) . . ?
C4 N4 H4A 120.0 . . ?
C4 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C6 C5 C4 118.4(4) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C5 C6 N1 124.0(4) . . ?
C5 C6 H6 118.0 . . ?
N1 C6 H6 118.0 . . ?
C16A C11A C12A 120.8(10) . . ?
C16A C11A C17A 121.3(11) . . ?
C12A C11A C17A 117.3(11) . . ?
C16A C11A RU1 72.4(6) . . ?
C12A C11A RU1 67.7(5) . . ?
C17A C11A RU1 126.3(8) . . ?
C11A C12A C13A 122.9(9) . . ?
C11A C12A RU1 74.8(6) . . ?
C13A C12A RU1 71.0(5) . . ?
C11A C12A H12A 118.5 . . ?
C13A C12A H12A 118.5 . . ?
RU1 C12A H12A 128.1 . . ?
C14A C13A C12A 114.7(8) . . ?
C14A C13A RU1 72.1(4) . . ?
C12A C13A RU1 68.2(5) . . ?
C14A C13A H13A 122.7 . . ?
C12A C13A H13A 122.7 . . ?
RU1 C13A H13A 129.0 . . ?
C15A C14A C13A 118.2(7) . . ?
C15A C14A C18A 121.2(6) . . ?
C13A C14A C18A 120.6(6) . . ?
C15A C14A RU1 70.4(4) . . ?
C13A C14A RU1 69.9(4) . . ?
C18A C14A RU1 131.9(4) . . ?
C16A C15A C14A 127.4(8) . . ?
C16A C15A RU1 74.0(5) . . ?
C14A C15A RU1 71.9(4) . . ?
C16A C15A H15A 116.3 . . ?
C14A C15A H15A 116.3 . . ?
RU1 C15A H15A 131.4 . . ?
C15A C16A C11A 115.8(9) . . ?
C15A C16A RU1 69.3(5) . . ?
C11A C16A RU1 71.3(6) . . ?
C15A C16A H16A 122.1 . . ?
C11A C16A H16A 122.1 . . ?
RU1 C16A H16A 129.4 . . ?
C11A C17A H17A 109.5 . . ?
C11A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C11A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C20A C18A C19A 111.3(8) . . ?
C20A C18A C14A 110.9(5) . . ?
C19A C18A C14A 110.8(5) . . ?
C20A C18A H18A 107.9 . . ?
C19A C18A H18A 107.9 . . ?
C14A C18A H18A 107.9 . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C18A C20A H20A 109.5 . . ?
C18A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C18A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C16B C11B C17B 128.5(13) . . ?
C16B C11B C12B 113.2(9) . . ?
C17B C11B C12B 118.3(12) . . ?
C16B C11B RU1 67.7(5) . . ?
C17B C11B RU1 129.0(9) . . ?
C12B C11B RU1 71.6(6) . . ?
C11B C12B C13B 115.9(11) . . ?
C11B C12B RU1 69.4(6) . . ?
C13B C12B RU1 70.5(8) . . ?
C11B C12B H12B 122.1 . . ?
C13B C12B H12B 122.1 . . ?
RU1 C12B H12B 130.2 . . ?
C14B C13B C12B 119.9(14) . . ?
C14B C13B RU1 72.7(10) . . ?
C12B C13B RU1 66.4(7) . . ?
C14B C13B H13B 120.1 . . ?
C12B C13B H13B 120.1 . . ?
RU1 C13B H13B 134.3 . . ?
C13B C14B C15B 114.7(12) . . ?
C13B C14B C18B 124.6(11) . . ?
C15B C14B C18B 120.6(12) . . ?
C13B C14B RU1 72.2(9) . . ?
C15B C14B RU1 65.8(9) . . ?
C18B C14B RU1 133.2(9) . . ?
C16B C15B C14B 126.3(18) . . ?
C16B C15B RU1 71.3(10) . . ?
C14B C15B RU1 76.6(11) . . ?
C16B C15B H15B 116.8 . . ?
C14B C15B H15B 116.8 . . ?
RU1 C15B H15B 127.8 . . ?
C15B C16B C11B 129.9(13) . . ?
C15B C16B RU1 74.9(11) . . ?
C11B C16B RU1 74.2(6) . . ?
C15B C16B H16B 115.1 . . ?
C11B C16B H16B 115.1 . . ?
RU1 C16B H16B 129.0 . . ?
C11B C17B H17D 109.5 . . ?
C11B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C11B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C20B C18B C19B 111.4(8) . . ?
C20B C18B C14B 110.9(5) . . ?
C19B C18B C14B 110.9(5) . . ?
C20B C18B H18B 107.9 . . ?
C19B C18B H18B 107.9 . . ?
C14B C18B H18B 107.9 . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C18B C20B H20D 109.5 . . ?
C18B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C18B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
O12A S1A O13A 133.6(17) . . ?
O12A S1A O11A 103.6(17) . . ?
O13A S1A O11A 103.8(16) . . ?
O12A S1A C1A 106.1(12) . . ?
O13A S1A C1A 106.3(14) . . ?
O11A S1A C1A 98.0(11) . . ?
F2A C1A F3A 107.4(4) . . ?
F2A C1A F1A 107.4(4) . . ?
F3A C1A F1A 107.4(4) . . ?
F2A C1A S1A 114.8(10) . . ?
F3A C1A S1A 114.5(11) . . ?
F1A C1A S1A 105.0(10) . . ?
O13B S1B O12B 118(3) . . ?
O13B S1B O11B 108(3) . . ?
O12B S1B O11B 109(3) . . ?
O13B S1B C1B 111(2) . . ?
O12B S1B C1B 109(2) . . ?
O11B S1B C1B 100.5(19) . . ?
F3B C1B F2B 107.4(4) . . ?
F3B C1B F1B 107.4(4) . . ?
F2B C1B F1B 107.4(4) . . ?
F3B C1B S1B 106.9(17) . . ?
F2B C1B S1B 117.3(17) . . ?
F1B C1B S1B 110.1(16) . . ?

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
N4 H4A O13A 0.86 2.21 2.904(14) 138.2 .
N4 H4A O13B 0.86 2.28 3.071(17) 152.6 .
N4 H4B O11B 0.86 2.02 2.874(12) 174.5 5_667
N4 H4B O12A 0.86 2.21 2.890(12) 135.5 5_667

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.355
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.116

# start Validation Reply Form
_vrf_PLAT201_FS40-1              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         10 Report
RESPONSE: The p-cymene ligand and triflate counterion are disordered over
 two positions and the atoms involved in this disorder have been 
refined isotropically and the bond distances witin these disordered entities
 have been restricted to their usual values.
;
_vrf_PLAT220_FS40-1              
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: This is due to a not completely solved modelization of the 
disorder present in this crystal structure.
;
# end Validation Reply Form

