# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_4_PF6
_database_code_depnum_ccdc_archive 'CCDC 1535297'
_audit_update_record             
;
2017-02-28 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H32 N6 O2 Ru S2, 2(F6 P)'
_chemical_formula_sum            'C26 H32 F12 N6 O2 P2 Ru S2'
_chemical_formula_weight         915.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   18.9321(3)
_cell_length_b                   11.23471(18)
_cell_length_c                   15.6066(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.7047(15)
_cell_angle_gamma                90
_cell_volume                     3296.77(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    6879
_cell_measurement_theta_min      4.56
_cell_measurement_theta_max      71.98

_exptl_crystal_description       needle
_exptl_crystal_colour            orange-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    6.938
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.391
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            10972
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.585
_diffrn_reflns_theta_max         71.879
_diffrn_reflns_theta_full        67.679
_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             3243
_reflns_number_gt                3045
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_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)+(0.0538P)²+14.6204P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3243
_refine_ls_number_parameters     239
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.1034
_refine_ls_wR_factor_gt          0.1016
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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 0.2500 0.67363(3) 0.0000 0.01836(12) Uani 1 2 d S T P . .
S1 S 0.36251(4) 0.67046(7) 0.08607(5) 0.02375(19) Uani 1 1 d . . . . .
C1 C 0.25228(17) 0.4381(3) 0.0971(2) 0.0245(7) Uani 1 1 d . . . . .
H1 H 0.2888 0.4206 0.0621 0.029 Uiso 1 1 calc R U . . .
C2 C 0.23205(19) 0.3499(3) 0.1498(2) 0.0285(7) Uani 1 1 d . . . . .
H2 H 0.2535 0.2733 0.1506 0.034 Uiso 1 1 calc R U . . .
C3 C 0.17916(19) 0.3757(3) 0.2021(2) 0.0304(7) Uani 1 1 d . . . . .
H3 H 0.1608 0.3151 0.2357 0.036 Uiso 1 1 calc R U . . .
C4 C 0.15426(18) 0.4891(3) 0.2042(2) 0.0291(7) Uani 1 1 d . . . . .
H4 H 0.1201 0.5091 0.2419 0.035 Uiso 1 1 calc R U . . .
C5 C 0.17903(17) 0.5766(3) 0.1509(2) 0.0234(6) Uani 1 1 d . . . . .
C6 C 0.17598(17) 0.8012(3) 0.1342(2) 0.0215(6) Uani 1 1 d . . . . .
C7 C 0.14977(17) 0.9024(3) 0.1728(2) 0.0259(7) Uani 1 1 d . . . . .
H7 H 0.1217 0.8944 0.2191 0.031 Uiso 1 1 calc R U . . .
C8 C 0.16537(18) 1.0132(3) 0.1428(2) 0.0279(7) Uani 1 1 d . . . . .
H8 H 0.1488 1.0825 0.1690 0.034 Uiso 1 1 calc R U . . .
C9 C 0.20552(17) 1.0236(3) 0.0738(2) 0.0252(7) Uani 1 1 d . . . . .
H9 H 0.2156 1.0996 0.0515 0.030 Uiso 1 1 calc R U . . .
C10 C 0.23018(16) 0.9221(3) 0.03860(19) 0.0225(6) Uani 1 1 d . . . . .
C11 C 0.42553(19) 0.5719(3) 0.0426(3) 0.0343(8) Uani 1 1 d . . . . .
H11A H 0.4355 0.6014 -0.0138 0.051 Uiso 1 1 calc R U . . .
H11B H 0.4053 0.4917 0.0363 0.051 Uiso 1 1 calc R U . . .
H11C H 0.4698 0.5695 0.0821 0.051 Uiso 1 1 calc R U . . .
C12 C 0.40812(17) 0.8128(3) 0.0793(2) 0.0239(7) Uani 1 1 d . . . . .
H12A H 0.4200 0.8239 0.0197 0.029 Uiso 1 1 calc R U . . .
H12B H 0.3755 0.8779 0.0916 0.029 Uiso 1 1 calc R U . . .
C13 C 0.47547(18) 0.8219(3) 0.1413(2) 0.0256(7) Uani 1 1 d . . . . .
H13A H 0.5082 0.7561 0.1309 0.031 Uiso 1 1 calc R U . . .
H13B H 0.4998 0.8983 0.1328 0.031 Uiso 1 1 calc R U . . .
N1 N 0.22338(14) 0.5493(2) 0.09156(16) 0.0215(5) Uani 1 1 d . . . . .
N2 N 0.15553(16) 0.6915(3) 0.16161(19) 0.0256(6) Uani 1 1 d D . . . .
H2A H 0.126(2) 0.702(4) 0.199(2) 0.040(12) Uiso 1 1 d D . . . .
N3 N 0.21722(14) 0.8110(2) 0.06991(17) 0.0201(5) Uani 1 1 d . . . . .
O1 O 0.45647(14) 0.8150(3) 0.22710(16) 0.0355(6) Uani 1 1 d D . . . .
H1A H 0.492(2) 0.802(4) 0.265(3) 0.053 Uiso 1 1 d D U . . .
P1 P 0.42694(5) 0.19497(9) 0.09265(6) 0.0303(2) Uani 1 1 d . . . . .
F1 F 0.35400(14) 0.1306(3) 0.10251(16) 0.0514(7) Uani 1 1 d . . . . .
F2 F 0.39093(15) 0.2716(2) 0.01461(15) 0.0493(6) Uani 1 1 d . . . . .
F3 F 0.50137(13) 0.2567(3) 0.08737(16) 0.0477(6) Uani 1 1 d . . . . .
F4 F 0.46239(14) 0.1187(2) 0.17404(16) 0.0501(6) Uani 1 1 d . . . . .
F5 F 0.44631(13) 0.0942(2) 0.02797(16) 0.0471(6) Uani 1 1 d . . . . .
F6 F 0.40864(11) 0.2975(2) 0.16015(14) 0.0353(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N3 2.029(3) . ?
Ru1 N3 2.029(3) 2 ?
Ru1 N1 2.101(3) . ?
Ru1 N1 2.101(3) 2 ?
Ru1 S1 2.3822(8) . ?
Ru1 S1 2.3822(8) 2 ?
S1 C11 1.816(4) . ?
S1 C12 1.827(3) . ?
C1 N1 1.363(4) . ?
C1 C2 1.371(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.394(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.360(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(5) . ?
C4 H4 0.9500 . ?
C5 N1 1.356(4) . ?
C5 N2 1.382(4) . ?
C6 N3 1.346(4) . ?
C6 N2 1.375(4) . ?
C6 C7 1.405(5) . ?
C7 C8 1.374(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.371(5) . ?
C9 H9 0.9500 . ?
C10 N3 1.373(4) . ?
C10 C10 1.492(6) 2 ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.511(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O1 1.429(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
N2 H2A 0.85(3) . ?
O1 H1A 0.85(3) . ?
P1 F2 1.579(2) . ?
P1 F3 1.581(2) . ?
P1 F1 1.582(2) . ?
P1 F5 1.588(2) . ?
P1 F4 1.612(3) . ?
P1 F6 1.625(2) . ?

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
N3 Ru1 N3 80.94(15) . 2 ?
N3 Ru1 N1 91.56(11) . . ?
N3 Ru1 N1 169.80(10) 2 . ?
N3 Ru1 N1 169.80(10) . 2 ?
N3 Ru1 N1 91.56(11) 2 2 ?
N1 Ru1 N1 96.68(14) . 2 ?
N3 Ru1 S1 91.01(8) . . ?
N3 Ru1 S1 90.29(7) 2 . ?
N1 Ru1 S1 82.89(7) . . ?
N1 Ru1 S1 95.96(7) 2 . ?
N3 Ru1 S1 90.29(7) . 2 ?
N3 Ru1 S1 91.01(7) 2 2 ?
N1 Ru1 S1 95.96(7) . 2 ?
N1 Ru1 S1 82.89(7) 2 2 ?
S1 Ru1 S1 178.29(4) . 2 ?
C11 S1 C12 100.18(16) . . ?
C11 S1 Ru1 112.45(13) . . ?
C12 S1 Ru1 110.60(11) . . ?
N1 C1 C2 124.2(3) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C1 C2 C3 118.1(3) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 N2 121.9(3) . . ?
N1 C5 C4 121.5(3) . . ?
N2 C5 C4 116.6(3) . . ?
N3 C6 N2 121.0(3) . . ?
N3 C6 C7 121.3(3) . . ?
N2 C6 C7 117.7(3) . . ?
C8 C7 C6 119.1(3) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C9 119.9(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 118.8(3) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 N3 122.0(3) . . ?
C9 C10 C10 123.38(19) . 2 ?
N3 C10 C10 114.53(17) . 2 ?
S1 C11 H11A 109.5 . . ?
S1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 S1 113.0(2) . . ?
C13 C12 H12A 109.0 . . ?
S1 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
S1 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
O1 C13 C12 108.1(3) . . ?
O1 C13 H13A 110.1 . . ?
C12 C13 H13A 110.1 . . ?
O1 C13 H13B 110.1 . . ?
C12 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
C5 N1 C1 116.2(3) . . ?
C5 N1 Ru1 122.1(2) . . ?
C1 N1 Ru1 121.7(2) . . ?
C6 N2 C5 133.9(3) . . ?
C6 N2 H2A 108(3) . . ?
C5 N2 H2A 117(3) . . ?
C6 N3 C10 118.9(3) . . ?
C6 N3 Ru1 125.4(2) . . ?
C10 N3 Ru1 114.9(2) . . ?
C13 O1 H1A 113(4) . . ?
F2 P1 F3 91.59(15) . . ?
F2 P1 F1 91.20(16) . . ?
F3 P1 F1 177.12(16) . . ?
F2 P1 F5 90.52(15) . . ?
F3 P1 F5 90.35(14) . . ?
F1 P1 F5 90.30(14) . . ?
F2 P1 F4 178.43(15) . . ?
F3 P1 F4 89.02(15) . . ?
F1 P1 F4 88.17(15) . . ?
F5 P1 F4 90.92(15) . . ?
F2 P1 F6 90.47(13) . . ?
F3 P1 F6 88.95(13) . . ?
F1 P1 F6 90.35(13) . . ?
F5 P1 F6 178.80(15) . . ?
F4 P1 F6 88.09(13) . . ?

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
N1 C1 C2 C3 -0.9(5) . . . . ?
C1 C2 C3 C4 -5.5(5) . . . . ?
C2 C3 C4 C5 3.4(5) . . . . ?
C3 C4 C5 N1 5.3(5) . . . . ?
C3 C4 C5 N2 -175.1(3) . . . . ?
N3 C6 C7 C8 1.5(5) . . . . ?
N2 C6 C7 C8 -175.7(3) . . . . ?
C6 C7 C8 C9 1.2(5) . . . . ?
C7 C8 C9 C10 -1.6(5) . . . . ?
C8 C9 C10 N3 -0.8(5) . . . . ?
C8 C9 C10 C10 176.2(4) . . . 2 ?
C11 S1 C12 C13 -68.5(3) . . . . ?
Ru1 S1 C12 C13 172.6(2) . . . . ?
S1 C12 C13 O1 -63.2(3) . . . . ?
N2 C5 N1 C1 169.2(3) . . . . ?
C4 C5 N1 C1 -11.2(5) . . . . ?
N2 C5 N1 Ru1 -8.0(4) . . . . ?
C4 C5 N1 Ru1 171.5(2) . . . . ?
C2 C1 N1 C5 9.2(5) . . . . ?
C2 C1 N1 Ru1 -173.6(3) . . . . ?
N3 C6 N2 C5 16.2(6) . . . . ?
C7 C6 N2 C5 -166.6(3) . . . . ?
N1 C5 N2 C6 -13.5(6) . . . . ?
C4 C5 N2 C6 166.9(4) . . . . ?
N2 C6 N3 C10 173.3(3) . . . . ?
C7 C6 N3 C10 -3.8(5) . . . . ?
N2 C6 N3 Ru1 4.0(4) . . . . ?
C7 C6 N3 Ru1 -173.2(2) . . . . ?
C9 C10 N3 C6 3.5(5) . . . . ?
C10 C10 N3 C6 -173.7(3) 2 . . . ?
C9 C10 N3 Ru1 173.9(2) . . . . ?
C10 C10 N3 Ru1 -3.3(4) 2 . . . ?

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
N2 H2A O1 0.85(3) 2.07(3) 2.895(4) 164(4) 7_565
O1 H1A F3 0.85(3) 2.35(4) 2.985(4) 132(4) 4
O1 H1A F4 0.85(3) 2.39(4) 3.009(4) 130(4) 4
O1 H1A F6 0.85(3) 2.10(3) 2.934(3) 166(5) 4

_refine_diff_density_max         2.105
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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_2_Cl
_database_code_depnum_ccdc_archive 'CCDC 1535298'
_audit_update_record             
;
2017-02-28 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H22 Cl N6 O Ru S, Cl'
_chemical_formula_sum            'C22 H22 Cl2 N6 O Ru S'
_chemical_formula_weight         590.48

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.6164(2)
_cell_length_b                   13.6053(3)
_cell_length_c                   14.3404(3)
_cell_angle_alpha                100.1729(17)
_cell_angle_beta                 92.9120(16)
_cell_angle_gamma                106.0391(17)
_cell_volume                     2315.57(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    12159
_cell_measurement_theta_min      1.68
_cell_measurement_theta_max      25.13

# The crystal was twinned non-merohedrally
# Twin law determination (relative to component 1)
# Matrix 1 is taken from component 1
# (  12.615   13.611   14.341   100.24    92.94   106.03)
# Matrix 2 is taken from component 2
# (  12.618   13.582   14.345    99.97    92.86   106.00)
# Twin analysis: Component 1 with component 2
# TL  =UB[1]-1*UB[2]:
# -0.9998   0.0001  -0.0867    
# -0.0006  -1.0033  -0.3226     
# 0.0074   0.0140   1.0022   
# det 1.000239
# TL-1=UB[2]*UB[1]-1:
# -1.0008  -0.0013  -0.0870    
# -0.0017  -1.0012  -0.3224    
# 0.0074   0.0140   1.0029
# det 0.999761
# Rot= 180.0387 deg around the following vectors: 
# Reciprocal space (hkl): -0.0432 -0.1599 0.9862
# Direct space (uvw)    : 0.0044 0.0086 1.0000

_exptl_crystal_description       'small block'
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    1.027
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Goniometer KM4/Xcalibur, detector: Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.989
_diffrn_reflns_number            36503
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_av_R_equivalents  0.031
# 42211 composite observations collected
# (36503 fully isolated, 5708 overlapped), 343 skipped due to one or
# more missing parts.
# The original hkl file contained all reflections from both components 1 & 2 
# and all overlapped reflections. The finalized hkl file contains all 
# reflections from component 1 and all overlapped reflections. 
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.689
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9478
_reflns_number_gt                7962
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²+4.2470P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9478
_refine_ls_number_parameters     616
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1091
_refine_ls_wR_factor_gt          0.1012
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_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 0.34005(3) 0.22055(3) 0.49298(3) 0.01881(11) Uani 1 1 d . . . . .
Cl1 Cl 0.28387(9) 0.15794(10) 0.63823(9) 0.0231(3) Uani 1 1 d . . . . .
S1 S 0.38564(10) 0.28441(10) 0.36313(9) 0.0210(3) Uani 1 1 d . . . . .
C1A C 0.4940(5) 0.3703(4) 0.6581(4) 0.0276(12) Uani 1 1 d . . . . .
H1A H 0.4261 0.3811 0.6764 0.033 Uiso 1 1 calc R U . . .
C2A C 0.5902(5) 0.4239(4) 0.7170(4) 0.0316(13) Uani 1 1 d . . . . .
H2A H 0.5884 0.4716 0.7736 0.038 Uiso 1 1 calc R U . . .
C3A C 0.6897(5) 0.4069(5) 0.6920(4) 0.0345(13) Uani 1 1 d . . . . .
H3A H 0.7574 0.4438 0.7304 0.041 Uiso 1 1 calc R U . . .
C4A C 0.6882(4) 0.3357(4) 0.6108(4) 0.0279(12) Uani 1 1 d . . . . .
H4A H 0.7550 0.3224 0.5924 0.033 Uiso 1 1 calc R U . . .
C5A C 0.5870(4) 0.2826(4) 0.5551(4) 0.0229(11) Uani 1 1 d . . . . .
C6A C 0.5125(4) 0.1114(4) 0.4402(3) 0.0202(10) Uani 1 1 d . . . . .
C7A C 0.5490(4) 0.0299(4) 0.3940(3) 0.0224(11) Uani 1 1 d . . . . .
H7A H 0.6259 0.0381 0.3908 0.027 Uiso 1 1 calc R U . . .
C8A C 0.4713(4) -0.0627(4) 0.3530(3) 0.0232(11) Uani 1 1 d . . . . .
H8A H 0.4948 -0.1201 0.3229 0.028 Uiso 1 1 calc R U . . .
C9A C 0.3594(4) -0.0730(4) 0.3553(3) 0.0213(10) Uani 1 1 d . . . . .
H9A H 0.3056 -0.1363 0.3256 0.026 Uiso 1 1 calc R U . . .
C10A C 0.3271(4) 0.0107(4) 0.4016(3) 0.0203(10) Uani 1 1 d . . . . .
C11A C 0.2115(4) 0.0137(4) 0.3999(3) 0.0196(10) Uani 1 1 d . . . . .
C12A C 0.1221(4) -0.0731(4) 0.3697(3) 0.0232(11) Uani 1 1 d . . . . .
H12A H 0.1328 -0.1397 0.3498 0.028 Uiso 1 1 calc R U . . .
C13A C 0.0157(4) -0.0619(4) 0.3685(3) 0.0222(11) Uani 1 1 d . . . . .
H13A H -0.0469 -0.1208 0.3460 0.027 Uiso 1 1 calc R U . . .
C14A C 0.0015(4) 0.0345(4) 0.3998(4) 0.0221(10) Uani 1 1 d . . . . .
H14A H -0.0707 0.0431 0.3994 0.027 Uiso 1 1 calc R U . . .
C15A C 0.0959(4) 0.1203(4) 0.4327(3) 0.0192(10) Uani 1 1 d . . . . .
C16A C 0.1470(4) 0.3142(4) 0.5059(3) 0.0200(10) Uani 1 1 d . . . . .
C17A C 0.0941(4) 0.3925(4) 0.5218(3) 0.0241(11) Uani 1 1 d . . . . .
H17A H 0.0155 0.3749 0.5127 0.029 Uiso 1 1 calc R U . . .
C18A C 0.1557(4) 0.4947(4) 0.5505(3) 0.0260(11) Uani 1 1 d . . . . .
H18A H 0.1204 0.5484 0.5614 0.031 Uiso 1 1 calc R U . . .
C19A C 0.2707(4) 0.5189(4) 0.5633(3) 0.0232(11) Uani 1 1 d . . . . .
H19A H 0.3156 0.5892 0.5825 0.028 Uiso 1 1 calc R U . . .
C20A C 0.3175(4) 0.4382(4) 0.5475(3) 0.0234(11) Uani 1 1 d . . . . .
H20A H 0.3961 0.4551 0.5551 0.028 Uiso 1 1 calc R U . . .
C21A C 0.2668(4) 0.2985(4) 0.2988(4) 0.0285(12) Uani 1 1 d . . . . .
H21A H 0.2404 0.3525 0.3368 0.043 Uiso 1 1 calc R U . . .
H21B H 0.2078 0.2320 0.2861 0.043 Uiso 1 1 calc R U . . .
H21C H 0.2871 0.3186 0.2383 0.043 Uiso 1 1 calc R U . . .
C22A C 0.4226(5) 0.1971(5) 0.2708(4) 0.0325(13) Uani 1 1 d . . . . .
H22A H 0.4253 0.2247 0.2120 0.049 Uiso 1 1 calc R U . . .
H22B H 0.3672 0.1286 0.2600 0.049 Uiso 1 1 calc R U . . .
H22C H 0.4955 0.1903 0.2898 0.049 Uiso 1 1 calc R U . . .
N1A N 0.4914(3) 0.3030(3) 0.5753(3) 0.0227(9) Uani 1 1 d . . . . .
N2A N 0.5893(3) 0.2073(3) 0.4766(3) 0.0236(9) Uani 1 1 d D . . . .
H2A1 H 0.656(3) 0.210(4) 0.465(4) 0.017(13) Uiso 1 1 d D . . . .
N3A N 0.4038(3) 0.1019(3) 0.4450(3) 0.0185(8) Uani 1 1 d . . . . .
N4A N 0.1985(3) 0.1106(3) 0.4301(3) 0.0195(8) Uani 1 1 d . . . . .
N5A N 0.0791(3) 0.2146(3) 0.4701(3) 0.0225(9) Uani 1 1 d D . . . .
H5A H 0.011(3) 0.212(4) 0.460(4) 0.018(13) Uiso 1 1 d D . . . .
N6A N 0.2586(3) 0.3360(3) 0.5218(3) 0.0207(9) Uani 1 1 d . . . . .
O1A O 0.4721(3) 0.3854(3) 0.3759(3) 0.0322(9) Uani 1 1 d . . . . .
Ru2 Ru 0.84323(3) 0.22646(3) 0.01183(3) 0.01644(11) Uani 1 1 d . . . . .
Cl3 Cl 0.74854(9) 0.09646(9) -0.12846(8) 0.0204(2) Uani 1 1 d . . . . .
S2 S 0.92337(10) 0.34876(10) 0.13965(8) 0.0200(3) Uani 1 1 d . . . . .
C1B C 0.9442(4) 0.3008(4) -0.1590(3) 0.0216(10) Uani 1 1 d . . . . .
H1B H 0.8723 0.3077 -0.1719 0.026 Uiso 1 1 calc R U . . .
C2B C 1.0189(4) 0.3225(4) -0.2243(4) 0.0242(11) Uani 1 1 d . . . . .
H2B H 0.9994 0.3457 -0.2797 0.029 Uiso 1 1 calc R U . . .
C3B C 1.1231(4) 0.3100(4) -0.2081(4) 0.0251(11) Uani 1 1 d . . . . .
H3B H 1.1771 0.3259 -0.2513 0.030 Uiso 1 1 calc R U . . .
C4B C 1.1465(4) 0.2742(4) -0.1281(4) 0.0244(11) Uani 1 1 d . . . . .
H4B H 1.2171 0.2641 -0.1156 0.029 Uiso 1 1 calc R U . . .
C5B C 1.0659(4) 0.2524(4) -0.0650(3) 0.0195(10) Uani 1 1 d . . . . .
C6B C 1.0283(4) 0.1388(4) 0.0574(3) 0.0206(10) Uani 1 1 d . . . . .
C7B C 1.0788(4) 0.0792(4) 0.1035(3) 0.0220(11) Uani 1 1 d . . . . .
H7B H 1.1554 0.0857 0.1004 0.026 Uiso 1 1 calc R U . . .
C8B C 1.0168(4) 0.0107(4) 0.1537(4) 0.0244(11) Uani 1 1 d . . . . .
H8B H 1.0502 -0.0312 0.1848 0.029 Uiso 1 1 calc R U . . .
C9B C 0.9050(4) 0.0029(4) 0.1589(3) 0.0212(10) Uani 1 1 d . . . . .
H9B H 0.8615 -0.0429 0.1945 0.025 Uiso 1 1 calc R U . . .
C10B C 0.8586(4) 0.0633(4) 0.1109(3) 0.0184(10) Uani 1 1 d . . . . .
C11B C 0.7433(4) 0.0664(4) 0.1139(3) 0.0186(10) Uani 1 1 d . . . . .
C12B C 0.6619(4) -0.0073(4) 0.1469(3) 0.0233(11) Uani 1 1 d . . . . .
H12B H 0.6798 -0.0605 0.1738 0.028 Uiso 1 1 calc R U . . .
C13B C 0.5532(4) -0.0013(4) 0.1396(3) 0.0236(11) Uani 1 1 d . . . . .
H13B H 0.4961 -0.0502 0.1622 0.028 Uiso 1 1 calc R U . . .
C14B C 0.5292(4) 0.0759(4) 0.0993(3) 0.0224(11) Uani 1 1 d . . . . .
H14B H 0.4551 0.0794 0.0923 0.027 Uiso 1 1 calc R U . . .
C15B C 0.6147(4) 0.1490(4) 0.0689(3) 0.0197(10) Uani 1 1 d . . . . .
C16B C 0.6468(4) 0.3113(4) -0.0031(4) 0.0222(11) Uani 1 1 d . . . . .
C17B C 0.5903(4) 0.3842(5) -0.0157(4) 0.0321(12) Uani 1 1 d . . . . .
H17B H 0.5134 0.3691 -0.0081 0.039 Uiso 1 1 calc R U . . .
C18B C 0.6455(5) 0.4773(4) -0.0388(4) 0.0325(12) Uani 1 1 d . . . . .
H18B H 0.6076 0.5270 -0.0475 0.039 Uiso 1 1 calc R U . . .
C19B C 0.7585(4) 0.4974(4) -0.0494(4) 0.0256(11) Uani 1 1 d . . . . .
H19B H 0.7996 0.5616 -0.0642 0.031 Uiso 1 1 calc R U . . .
C20B C 0.8080(4) 0.4228(4) -0.0379(3) 0.0219(10) Uani 1 1 d . . . . .
H20B H 0.8850 0.4373 -0.0448 0.026 Uiso 1 1 calc R U . . .
C21B C 0.8216(5) 0.3937(5) 0.2030(4) 0.0370(14) Uani 1 1 d . . . . .
H21D H 0.8586 0.4488 0.2579 0.056 Uiso 1 1 calc R U . . .
H21E H 0.7715 0.3355 0.2251 0.056 Uiso 1 1 calc R U . . .
H21F H 0.7789 0.4214 0.1606 0.056 Uiso 1 1 calc R U . . .
C22B C 0.9811(5) 0.3037(5) 0.2339(4) 0.0378(14) Uani 1 1 d . . . . .
H22D H 1.0386 0.2724 0.2109 0.057 Uiso 1 1 calc R U . . .
H22E H 0.9227 0.2514 0.2557 0.057 Uiso 1 1 calc R U . . .
H22F H 1.0140 0.3626 0.2869 0.057 Uiso 1 1 calc R U . . .
N1B N 0.9668(3) 0.2704(3) -0.0778(3) 0.0181(8) Uani 1 1 d . . . . .
N2B N 1.0927(3) 0.2126(3) 0.0132(3) 0.0222(9) Uani 1 1 d D . . . .
H2B1 H 1.162(3) 0.213(4) 0.014(4) 0.026(15) Uiso 1 1 d D . . . .
N3B N 0.9196(3) 0.1295(3) 0.0596(3) 0.0172(8) Uani 1 1 d . . . . .
N4B N 0.7200(3) 0.1455(3) 0.0783(3) 0.0194(9) Uani 1 1 d . . . . .
N5B N 0.5872(3) 0.2235(3) 0.0273(3) 0.0236(9) Uani 1 1 d D . . . .
H5B H 0.517(3) 0.218(5) 0.025(4) 0.031(16) Uiso 1 1 d D . . . .
N6B N 0.7552(3) 0.3289(3) -0.0172(3) 0.0190(8) Uani 1 1 d . . . . .
O1B O 1.0084(3) 0.4421(3) 0.1271(3) 0.0366(9) Uani 1 1 d . . . . .
Cl2 Cl 0.83139(10) 0.21950(11) 0.42584(12) 0.0363(3) Uani 1 1 d . . . . .
Cl4 Cl 0.34363(10) 0.24021(13) 0.04586(11) 0.0375(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N3A 2.027(4) . ?
Ru1 N4A 2.031(4) . ?
Ru1 N6A 2.098(4) . ?
Ru1 N1A 2.102(4) . ?
Ru1 S1 2.2266(13) . ?
Ru1 Cl1 2.4513(13) . ?
S1 O1A 1.474(4) . ?
S1 C22A 1.787(5) . ?
S1 C21A 1.794(5) . ?
C1A N1A 1.359(7) . ?
C1A C2A 1.381(8) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.391(8) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.373(8) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.404(7) . ?
C4A H4A 0.9500 . ?
C5A N1A 1.344(6) . ?
C5A N2A 1.389(7) . ?
C6A N3A 1.348(6) . ?
C6A N2A 1.388(6) . ?
C6A C7A 1.390(7) . ?
C7A C8A 1.375(7) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.383(7) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.385(7) . ?
C9A H9A 0.9500 . ?
C10A N3A 1.366(6) . ?
C10A C11A 1.470(6) . ?
C11A N4A 1.370(6) . ?
C11A C12A 1.374(7) . ?
C12A C13A 1.393(7) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.372(7) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.408(7) . ?
C14A H14A 0.9500 . ?
C15A N4A 1.339(6) . ?
C15A N5A 1.377(6) . ?
C16A N6A 1.355(6) . ?
C16A N5A 1.379(6) . ?
C16A C17A 1.399(7) . ?
C17A C18A 1.369(8) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.390(7) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.374(7) . ?
C19A H19A 0.9500 . ?
C20A N6A 1.357(7) . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
N2A H2A1 0.87(3) . ?
N5A H5A 0.85(3) . ?
Ru2 N3B 2.023(4) . ?
Ru2 N4B 2.028(4) . ?
Ru2 N6B 2.089(4) . ?
Ru2 N1B 2.098(4) . ?
Ru2 S2 2.2260(12) . ?
Ru2 Cl3 2.4360(12) . ?
S2 O1B 1.464(4) . ?
S2 C22B 1.781(6) . ?
S2 C21B 1.790(5) . ?
C1B N1B 1.345(6) . ?
C1B C2B 1.373(7) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.385(7) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.373(7) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.402(7) . ?
C4B H4B 0.9500 . ?
C5B N1B 1.347(6) . ?
C5B N2B 1.395(6) . ?
C6B N3B 1.345(6) . ?
C6B N2B 1.376(6) . ?
C6B C7B 1.391(7) . ?
C7B C8B 1.374(7) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.392(7) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.384(7) . ?
C9B H9B 0.9500 . ?
C10B N3B 1.362(6) . ?
C10B C11B 1.469(6) . ?
C11B N4B 1.363(6) . ?
C11B C12B 1.391(7) . ?
C12B C13B 1.396(7) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.380(7) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.397(7) . ?
C14B H14B 0.9500 . ?
C15B N4B 1.343(6) . ?
C15B N5B 1.374(6) . ?
C16B N6B 1.354(6) . ?
C16B N5B 1.379(7) . ?
C16B C17B 1.402(7) . ?
C17B C18B 1.373(8) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.397(7) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.359(7) . ?
C19B H19B 0.9500 . ?
C20B N6B 1.360(6) . ?
C20B H20B 0.9500 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
N2B H2B1 0.88(3) . ?
N5B H5B 0.86(3) . ?

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
N3A Ru1 N4A 80.63(15) . . ?
N3A Ru1 N6A 170.92(15) . . ?
N4A Ru1 N6A 92.51(15) . . ?
N3A Ru1 N1A 89.89(16) . . ?
N4A Ru1 N1A 165.10(16) . . ?
N6A Ru1 N1A 97.98(16) . . ?
N3A Ru1 S1 89.04(12) . . ?
N4A Ru1 S1 96.05(12) . . ?
N6A Ru1 S1 85.76(12) . . ?
N1A Ru1 S1 95.24(12) . . ?
N3A Ru1 Cl1 94.32(12) . . ?
N4A Ru1 Cl1 84.02(12) . . ?
N6A Ru1 Cl1 90.84(12) . . ?
N1A Ru1 Cl1 85.28(12) . . ?
S1 Ru1 Cl1 176.60(5) . . ?
O1A S1 C22A 106.7(3) . . ?
O1A S1 C21A 106.4(2) . . ?
C22A S1 C21A 98.1(3) . . ?
O1A S1 Ru1 117.63(16) . . ?
C22A S1 Ru1 114.88(19) . . ?
C21A S1 Ru1 111.14(19) . . ?
N1A C1A C2A 123.4(5) . . ?
N1A C1A H1A 118.3 . . ?
C2A C1A H1A 118.3 . . ?
C1A C2A C3A 118.7(5) . . ?
C1A C2A H2A 120.6 . . ?
C3A C2A H2A 120.6 . . ?
C4A C3A C2A 118.7(5) . . ?
C4A C3A H3A 120.6 . . ?
C2A C3A H3A 120.6 . . ?
C3A C4A C5A 119.4(5) . . ?
C3A C4A H4A 120.3 . . ?
C5A C4A H4A 120.3 . . ?
N1A C5A N2A 120.6(4) . . ?
N1A C5A C4A 122.4(5) . . ?
N2A C5A C4A 117.0(5) . . ?
N3A C6A N2A 118.8(4) . . ?
N3A C6A C7A 121.8(4) . . ?
N2A C6A C7A 119.2(4) . . ?
C8A C7A C6A 118.6(4) . . ?
C8A C7A H7A 120.7 . . ?
C6A C7A H7A 120.7 . . ?
C7A C8A C9A 120.4(5) . . ?
C7A C8A H8A 119.8 . . ?
C9A C8A H8A 119.8 . . ?
C8A C9A C10A 118.9(5) . . ?
C8A C9A H9A 120.6 . . ?
C10A C9A H9A 120.6 . . ?
N3A C10A C9A 121.1(4) . . ?
N3A C10A C11A 114.6(4) . . ?
C9A C10A C11A 124.0(4) . . ?
N4A C11A C12A 121.7(4) . . ?
N4A C11A C10A 115.0(4) . . ?
C12A C11A C10A 123.3(5) . . ?
C11A C12A C13A 119.1(5) . . ?
C11A C12A H12A 120.5 . . ?
C13A C12A H12A 120.5 . . ?
C14A C13A C12A 119.7(5) . . ?
C14A C13A H13A 120.1 . . ?
C12A C13A H13A 120.1 . . ?
C13A C14A C15A 118.8(4) . . ?
C13A C14A H14A 120.6 . . ?
C15A C14A H14A 120.6 . . ?
N4A C15A N5A 120.8(4) . . ?
N4A C15A C14A 121.5(5) . . ?
N5A C15A C14A 117.6(4) . . ?
N6A C16A N5A 122.4(4) . . ?
N6A C16A C17A 121.6(4) . . ?
N5A C16A C17A 116.0(4) . . ?
C18A C17A C16A 120.0(5) . . ?
C18A C17A H17A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C17A C18A C19A 119.1(5) . . ?
C17A C18A H18A 120.4 . . ?
C19A C18A H18A 120.4 . . ?
C20A C19A C18A 118.1(5) . . ?
C20A C19A H19A 121.0 . . ?
C18A C19A H19A 121.0 . . ?
N6A C20A C19A 124.2(5) . . ?
N6A C20A H20A 117.9 . . ?
C19A C20A H20A 117.9 . . ?
S1 C21A H21A 109.5 . . ?
S1 C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
S1 C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
S1 C22A H22A 109.5 . . ?
S1 C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
S1 C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C5A N1A C1A 117.0(4) . . ?
C5A N1A Ru1 121.9(3) . . ?
C1A N1A Ru1 120.6(3) . . ?
C6A N2A C5A 129.5(4) . . ?
C6A N2A H2A1 114(3) . . ?
C5A N2A H2A1 112(3) . . ?
C6A N3A C10A 119.2(4) . . ?
C6A N3A Ru1 125.1(3) . . ?
C10A N3A Ru1 114.8(3) . . ?
C15A N4A C11A 119.0(4) . . ?
C15A N4A Ru1 125.7(3) . . ?
C11A N4A Ru1 114.0(3) . . ?
C15A N5A C16A 135.1(4) . . ?
C15A N5A H5A 111(4) . . ?
C16A N5A H5A 113(4) . . ?
C16A N6A C20A 116.9(4) . . ?
C16A N6A Ru1 122.2(3) . . ?
C20A N6A Ru1 120.5(3) . . ?
N3B Ru2 N4B 80.22(15) . . ?
N3B Ru2 N6B 171.25(15) . . ?
N4B Ru2 N6B 93.22(16) . . ?
N3B Ru2 N1B 91.63(15) . . ?
N4B Ru2 N1B 164.72(16) . . ?
N6B Ru2 N1B 96.03(15) . . ?
N3B Ru2 S2 89.20(11) . . ?
N4B Ru2 S2 95.87(11) . . ?
N6B Ru2 S2 85.69(11) . . ?
N1B Ru2 S2 96.92(11) . . ?
N3B Ru2 Cl3 93.23(11) . . ?
N4B Ru2 Cl3 83.39(11) . . ?
N6B Ru2 Cl3 91.76(11) . . ?
N1B Ru2 Cl3 84.20(11) . . ?
S2 Ru2 Cl3 177.30(4) . . ?
O1B S2 C22B 105.6(3) . . ?
O1B S2 C21B 106.4(3) . . ?
C22B S2 C21B 97.5(3) . . ?
O1B S2 Ru2 118.85(16) . . ?
C22B S2 Ru2 115.3(2) . . ?
C21B S2 Ru2 110.74(19) . . ?
N1B C1B C2B 123.9(5) . . ?
N1B C1B H1B 118.0 . . ?
C2B C1B H1B 118.0 . . ?
C1B C2B C3B 118.9(5) . . ?
C1B C2B H2B 120.5 . . ?
C3B C2B H2B 120.6 . . ?
C4B C3B C2B 118.4(5) . . ?
C4B C3B H3B 120.8 . . ?
C2B C3B H3B 120.8 . . ?
C3B C4B C5B 119.7(5) . . ?
C3B C4B H4B 120.2 . . ?
C5B C4B H4B 120.2 . . ?
N1B C5B N2B 120.8(4) . . ?
N1B C5B C4B 121.9(5) . . ?
N2B C5B C4B 117.2(4) . . ?
N3B C6B N2B 119.7(4) . . ?
N3B C6B C7B 121.2(4) . . ?
N2B C6B C7B 118.9(4) . . ?
C8B C7B C6B 119.4(4) . . ?
C8B C7B H7B 120.3 . . ?
C6B C7B H7B 120.3 . . ?
C7B C8B C9B 119.8(5) . . ?
C7B C8B H8B 120.1 . . ?
C9B C8B H8B 120.1 . . ?
C10B C9B C8B 118.5(5) . . ?
C10B C9B H9B 120.7 . . ?
C8B C9B H9B 120.7 . . ?
N3B C10B C9B 121.6(4) . . ?
N3B C10B C11B 114.1(4) . . ?
C9B C10B C11B 124.3(4) . . ?
N4B C11B C12B 121.6(4) . . ?
N4B C11B C10B 115.0(4) . . ?
C12B C11B C10B 123.3(4) . . ?
C11B C12B C13B 118.4(5) . . ?
C11B C12B H12B 120.8 . . ?
C13B C12B H12B 120.8 . . ?
C14B C13B C12B 119.7(5) . . ?
C14B C13B H13B 120.2 . . ?
C12B C13B H13B 120.2 . . ?
C13B C14B C15B 119.4(4) . . ?
C13B C14B H14B 120.3 . . ?
C15B C14B H14B 120.3 . . ?
N4B C15B N5B 121.1(4) . . ?
N4B C15B C14B 121.2(5) . . ?
N5B C15B C14B 117.8(4) . . ?
N6B C16B N5B 122.3(4) . . ?
N6B C16B C17B 121.1(5) . . ?
N5B C16B C17B 116.5(4) . . ?
C18B C17B C16B 120.3(5) . . ?
C18B C17B H17B 119.8 . . ?
C16B C17B H17B 119.8 . . ?
C17B C18B C19B 118.6(5) . . ?
C17B C18B H18B 120.7 . . ?
C19B C18B H18B 120.7 . . ?
C20B C19B C18B 118.2(5) . . ?
C20B C19B H19B 120.9 . . ?
C18B C19B H19B 120.9 . . ?
C19B C20B N6B 124.6(5) . . ?
C19B C20B H20B 117.7 . . ?
N6B C20B H20B 117.7 . . ?
S2 C21B H21D 109.5 . . ?
S2 C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
S2 C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
S2 C22B H22D 109.5 . . ?
S2 C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
S2 C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C1B N1B C5B 116.9(4) . . ?
C1B N1B Ru2 121.1(3) . . ?
C5B N1B Ru2 121.0(3) . . ?
C6B N2B C5B 130.5(4) . . ?
C6B N2B H2B1 114(4) . . ?
C5B N2B H2B1 108(4) . . ?
C6B N3B C10B 119.4(4) . . ?
C6B N3B Ru2 124.2(3) . . ?
C10B N3B Ru2 115.4(3) . . ?
C15B N4B C11B 119.6(4) . . ?
C15B N4B Ru2 123.9(3) . . ?
C11B N4B Ru2 114.5(3) . . ?
C15B N5B C16B 134.7(4) . . ?
C15B N5B H5B 113(4) . . ?
C16B N5B H5B 112(4) . . ?
C16B N6B C20B 117.0(4) . . ?
C16B N6B Ru2 121.3(3) . . ?
C20B N6B Ru2 121.0(3) . . ?

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
N1A C1A C2A C3A -1.5(9) . . . . ?
C1A C2A C3A C4A -1.5(8) . . . . ?
C2A C3A C4A C5A 0.3(8) . . . . ?
C3A C4A C5A N1A 3.9(8) . . . . ?
C3A C4A C5A N2A -176.6(5) . . . . ?
N3A C6A C7A C8A -0.5(7) . . . . ?
N2A C6A C7A C8A -176.0(4) . . . . ?
C6A C7A C8A C9A 2.1(7) . . . . ?
C7A C8A C9A C10A -1.6(7) . . . . ?
C8A C9A C10A N3A -0.4(7) . . . . ?
C8A C9A C10A C11A 173.0(5) . . . . ?
N3A C10A C11A N4A 8.6(6) . . . . ?
C9A C10A C11A N4A -165.2(4) . . . . ?
N3A C10A C11A C12A -172.2(4) . . . . ?
C9A C10A C11A C12A 14.1(8) . . . . ?
N4A C11A C12A C13A 0.8(7) . . . . ?
C10A C11A C12A C13A -178.4(4) . . . . ?
C11A C12A C13A C14A -1.8(7) . . . . ?
C12A C13A C14A C15A 0.0(7) . . . . ?
C13A C14A C15A N4A 2.9(7) . . . . ?
C13A C14A C15A N5A -175.5(4) . . . . ?
N6A C16A C17A C18A 2.7(7) . . . . ?
N5A C16A C17A C18A -175.2(5) . . . . ?
C16A C17A C18A C19A 0.0(7) . . . . ?
C17A C18A C19A C20A -0.7(7) . . . . ?
C18A C19A C20A N6A -1.3(8) . . . . ?
N2A C5A N1A C1A 173.9(5) . . . . ?
C4A C5A N1A C1A -6.6(7) . . . . ?
N2A C5A N1A Ru1 1.8(6) . . . . ?
C4A C5A N1A Ru1 -178.6(4) . . . . ?
C2A C1A N1A C5A 5.4(8) . . . . ?
C2A C1A N1A Ru1 177.6(4) . . . . ?
N3A C6A N2A C5A 34.9(7) . . . . ?
C7A C6A N2A C5A -149.5(5) . . . . ?
N1A C5A N2A C6A -38.4(7) . . . . ?
C4A C5A N2A C6A 142.1(5) . . . . ?
N2A C6A N3A C10A 174.0(4) . . . . ?
C7A C6A N3A C10A -1.4(7) . . . . ?
N2A C6A N3A Ru1 4.9(6) . . . . ?
C7A C6A N3A Ru1 -170.6(4) . . . . ?
C9A C10A N3A C6A 1.9(7) . . . . ?
C11A C10A N3A C6A -172.0(4) . . . . ?
C9A C10A N3A Ru1 172.1(4) . . . . ?
C11A C10A N3A Ru1 -1.8(5) . . . . ?
N5A C15A N4A C11A 174.5(4) . . . . ?
C14A C15A N4A C11A -3.9(7) . . . . ?
N5A C15A N4A Ru1 8.4(6) . . . . ?
C14A C15A N4A Ru1 -169.9(4) . . . . ?
C12A C11A N4A C15A 2.0(7) . . . . ?
C10A C11A N4A C15A -178.7(4) . . . . ?
C12A C11A N4A Ru1 169.6(4) . . . . ?
C10A C11A N4A Ru1 -11.1(5) . . . . ?
N4A C15A N5A C16A 3.9(9) . . . . ?
C14A C15A N5A C16A -177.7(5) . . . . ?
N6A C16A N5A C15A -8.6(9) . . . . ?
C17A C16A N5A C15A 169.2(5) . . . . ?
N5A C16A N6A C20A 173.2(5) . . . . ?
C17A C16A N6A C20A -4.5(7) . . . . ?
N5A C16A N6A Ru1 0.3(6) . . . . ?
C17A C16A N6A Ru1 -177.4(4) . . . . ?
C19A C20A N6A C16A 3.8(7) . . . . ?
C19A C20A N6A Ru1 176.9(4) . . . . ?
N1B C1B C2B C3B 1.9(8) . . . . ?
C1B C2B C3B C4B 1.4(7) . . . . ?
C2B C3B C4B C5B -0.7(7) . . . . ?
C3B C4B C5B N1B -3.3(8) . . . . ?
C3B C4B C5B N2B 177.7(5) . . . . ?
N3B C6B C7B C8B -1.1(7) . . . . ?
N2B C6B C7B C8B 175.3(5) . . . . ?
C6B C7B C8B C9B -0.9(7) . . . . ?
C7B C8B C9B C10B 1.5(7) . . . . ?
C8B C9B C10B N3B -0.1(7) . . . . ?
C8B C9B C10B C11B -177.0(5) . . . . ?
N3B C10B C11B N4B -9.8(6) . . . . ?
C9B C10B C11B N4B 167.3(4) . . . . ?
N3B C10B C11B C12B 167.9(4) . . . . ?
C9B C10B C11B C12B -15.1(8) . . . . ?
N4B C11B C12B C13B 2.5(7) . . . . ?
C10B C11B C12B C13B -175.1(4) . . . . ?
C11B C12B C13B C14B 0.7(7) . . . . ?
C12B C13B C14B C15B -1.8(7) . . . . ?
C13B C14B C15B N4B -0.1(7) . . . . ?
C13B C14B C15B N5B 178.6(5) . . . . ?
N6B C16B C17B C18B -2.7(8) . . . . ?
N5B C16B C17B C18B 175.1(5) . . . . ?
C16B C17B C18B C19B -0.1(9) . . . . ?
C17B C18B C19B C20B 1.2(8) . . . . ?
C18B C19B C20B N6B 0.4(8) . . . . ?
C2B C1B N1B C5B -5.6(7) . . . . ?
C2B C1B N1B Ru2 -174.6(4) . . . . ?
N2B C5B N1B C1B -174.7(4) . . . . ?
C4B C5B N1B C1B 6.3(7) . . . . ?
N2B C5B N1B Ru2 -5.8(6) . . . . ?
C4B C5B N1B Ru2 175.2(4) . . . . ?
N3B C6B N2B C5B -31.8(8) . . . . ?
C7B C6B N2B C5B 151.7(5) . . . . ?
N1B C5B N2B C6B 38.2(8) . . . . ?
C4B C5B N2B C6B -142.8(5) . . . . ?
N2B C6B N3B C10B -173.9(4) . . . . ?
C7B C6B N3B C10B 2.4(7) . . . . ?
N2B C6B N3B Ru2 -5.7(6) . . . . ?
C7B C6B N3B Ru2 170.7(3) . . . . ?
C9B C10B N3B C6B -1.8(7) . . . . ?
C11B C10B N3B C6B 175.4(4) . . . . ?
C9B C10B N3B Ru2 -171.1(4) . . . . ?
C11B C10B N3B Ru2 6.1(5) . . . . ?
N5B C15B N4B C11B -175.5(4) . . . . ?
C14B C15B N4B C11B 3.2(7) . . . . ?
N5B C15B N4B Ru2 -12.5(6) . . . . ?
C14B C15B N4B Ru2 166.2(4) . . . . ?
C12B C11B N4B C15B -4.4(7) . . . . ?
C10B C11B N4B C15B 173.3(4) . . . . ?
C12B C11B N4B Ru2 -168.9(4) . . . . ?
C10B C11B N4B Ru2 8.8(5) . . . . ?
N4B C15B N5B C16B -8.0(9) . . . . ?
C14B C15B N5B C16B 173.2(5) . . . . ?
N6B C16B N5B C15B 16.4(9) . . . . ?
C17B C16B N5B C15B -161.3(5) . . . . ?
N5B C16B N6B C20B -173.5(4) . . . . ?
C17B C16B N6B C20B 4.1(7) . . . . ?
N5B C16B N6B Ru2 -2.6(6) . . . . ?
C17B C16B N6B Ru2 175.0(4) . . . . ?
C19B C20B N6B C16B -3.0(7) . . . . ?
C19B C20B N6B Ru2 -174.0(4) . . . . ?

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
N2A H2A1 Cl2 0.87(3) 2.28(3) 3.143(4) 177(5) .
N5A H5A Cl2 0.85(3) 2.33(3) 3.178(4) 174(5) 1_455
N2B H2B1 Cl4 0.88(3) 2.23(3) 3.084(4) 167(5) 1_655
N5B H5B Cl4 0.86(3) 2.32(3) 3.165(4) 166(5) .

_refine_diff_density_max         0.873
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.108

####################################################################### 
# 
# 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_3_PF6
_database_code_depnum_ccdc_archive 'CCDC 1535299'
_audit_update_record             
;
2017-02-28 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H36 N6 O2 Ru S2, 2(F6 P)'
_chemical_formula_sum            'C34 H36 F12 N6 O2 P2 Ru S2'
_chemical_formula_weight         1015.82

_twin_information                
;
 * * * CRYSALIS TWIN DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: P-lattice 
DC PROFFITRRPTWIN INFO: Step 1 - Loading orientation matrices (UB) of 2 components
 
DC PROFFITRRPTWIN INFO: Loading UB component 1
 
DC PROFFITRRPTWIN INFO: Loading UB component 2
 
DC PROFFITRRPTWIN INFO: Step 2 - Computing crossed twin laws
 
Twin law determination (relative to component 1)
Matrix 1 is taken from component 1 (   9.544   21.846   18.449    90.01    98.27    90.02)
Matrix 2 is taken from component 2 (   9.545   21.844   18.460    89.99    98.28    90.00)
Twin analysis: Component 1 with component 2
TL  =UB[1]-1*UB[2]:  -0.9998   0.0020   0.0005     0.0281   0.9989   0.0585    -0.0016   0.0403  -0.9984   det 0.999461
TL-1=UB[2]*UB[1]-1:  -1.0002   0.0021  -0.0004     0.0279   0.9987   0.0585     0.0027   0.0403  -0.9992   det 1.000539
Rot= 179.9377 deg around the following vectors: 
Reciprocal space (hkl): 0.0009 0.9998 0.0201
Direct space (uvw)    : 0.0140 0.9995 0.0294
 
DC PROFFITRRPTWIN INFO: Step 3 - Loading reflections of 2 components
 
DC PROFFITRRPTWIN ALL INFO: Component 1
DC PROFFITRRPTWIN INFO: Face list of component 1 
  1:  -3.0890   9.1028   7.7632  d=   0.0876
  2:  -4.0074  -2.4112   8.8991  d=   0.0673
  3:   1.9921  -1.6993  10.9444  d=   0.0860
  4:  -2.0094  -2.6434  11.8970  d=   0.0510
  5:  -4.9823   8.1313   0.3150  d=   0.0825
  6:   0.0275  12.3360  -5.5071  d=   0.0870
  7:   1.0117   3.6704 -11.8581  d=   0.0886
  8:   0.9994  -2.3220 -12.0996  d=   0.0805
  9:   3.9997  -1.5252 -10.0585  d=   0.0814
 10:   0.0003   2.2937  12.1010  d=   0.0811
 11:   2.9842  -8.6636  -7.3465  d=   0.1001
 12:  -1.0163  -9.4906  -8.3907  d=   0.0697
 13:  -1.0289 -14.0125   0.4335  d=   0.0831
 14:   0.9706 -14.0691   0.4363  d=   0.0869
 15:   4.9926  -2.3731   3.9199  d=   0.1169
 16:  -0.0228  -9.5155   8.6229  d=   0.0787
 17:  -3.0215  -9.3720   7.6204  d=   0.0743
 18:  -1.8528 -10.0233   8.1123  d=   0.0688
 19:   4.7807   7.7305  -5.2072  d=   0.0788
 20:  -2.9741  12.1282  -0.5195  d=   0.0903
 21:  -0.2157   9.7587  -8.5305  d=   0.1008
 22:  -5.4980   2.1897  -3.6204  d=   0.0938
 23:  -0.2273  10.0576   8.4048  d=   0.0900
 24:   2.7865   8.5797   7.0083  d=   0.0955
 25:   5.7478   2.8925   2.1022  d=   0.0962
 26:   4.1997  -7.9194  -6.8359  d=   0.1138
 27:  -6.1686   1.2606   1.3862  d=   0.0883
 28:   4.0094   3.4099  -8.8589  d=   0.0810
 29:  -5.6480   4.8126   4.3219  d=   0.0856
 30:   0.0282  13.9237   1.5618  d=   0.1003
DC PROFFITRRPTWIN ALL INFO: Component 2
DC PROFFITRRPTWIN INFO: Face list of component 2 
  1:   3.1053   9.4590  -7.3990  d=   0.0876
  2:   3.9999  -1.9994  -9.0000  d=   0.0673
  3:  -2.0000  -1.0011 -10.9989  d=   0.0860
  4:   1.9999  -2.0001 -11.9995  d=   0.0510
  5:   4.9998   8.0000  -0.0008  d=   0.0825
  6:  -0.0001  11.9987   5.9996  d=   0.0870
  7:  -0.9999   3.0002  11.9993  d=   0.0886
  8:  -0.9999  -2.9990  11.9994  d=   0.0805
  9:  -3.9998  -2.0000  10.0000  d=   0.0814
 10:  -0.0001   2.9987 -11.9992  d=   0.0811
 11:  -2.9998  -8.9989   7.0000  d=   0.1001
 12:   1.0002  -9.9978   7.9993  d=   0.0697
 13:   1.0002 -13.9979  -1.0000  d=   0.0831
 14:  -0.9998 -13.9983  -0.9997  d=   0.0869
 15:  -4.9999  -2.0012  -3.9989  d=   0.1169
 16:   0.0001  -8.9994  -8.9994  d=   0.0787
 17:   3.0000  -8.9986  -7.9999  d=   0.0743
 18:   1.8296  -9.5876  -8.5145  d=   0.0688
 19:  -4.7638   7.5495   5.5272  d=   0.0788
 20:   2.9998  11.9991   0.9994  d=   0.0903
 21:   0.2389   9.2411   8.9161  d=   0.1008
 22:   5.5049   1.8214   3.6910  d=   0.0938
 23:   0.2448  10.5301  -7.9940  d=   0.0900
 24:  -2.7720   9.0566  -6.6499  d=   0.0955
 25:  -5.7438   3.1725  -1.9686  d=   0.0962
 26:  -4.2142  -8.1918   6.5230  d=   0.1138
 27:   6.1719   1.1677  -1.3509  d=   0.0883
 28:  -3.9999   2.9993   9.0000  d=   0.0810
 29:   5.6573   4.9014  -4.1400  d=   0.0856
 30:  -0.0002  13.9980  -1.0000  d=   0.1003
 
DC PROFFITRRPTWIN INFO: Step 4 - Analysing composite reflections of 2 components
 
Component 1: 29941 observations read
Component 2: 30036 observations read

48644 composite observations collected (37498 fully isolated, 11146 overlapped), 52 skipped due to one or more missing parts and 57 skipped due to I/sig<-3.0


OVERLAP STATISTICS

2 COMPONENTS

COMPONENTS 1, 2
 Overlap factor | # in range | % of all obs 
 -------------- | ---------- | ------------ 
   0.00 - 0.20  |       5104 |    10.5 <--- ALMOST SEPARATED
   0.20 - 0.40  |       2764 |     5.7
   0.40 - 0.60  |       1777 |     3.7
   0.60 - 0.80  |       1067 |     2.2
   0.80 - 1.00  |        434 |     0.9 <--- FULLY OVERLAPPED
 -------------- | ---------- | ------------ 
      Total     |      11146 |    22.9

 
DC PROFFITRRPTWIN INFO: Step 5 - Scaling data & analysing twin ratios of 2 components
 
Computed twin ratios:
Twin 1: 76.76% (20739 common observations, 5285 merged)
Twin 2: 23.24% (17702 common observations, 5285 merged)

Preparing data for SCALE3 ABSPACK...

SCALING COMPONENT 1

26536 of 29851 reflections used for ABSPACK refinement
PROFFIT INFO: Inet (after scale3 abspack): min=-2248998.0000 max=14664862.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=945.8707 max=147869.3125


SCALING COMPONENT 2

26957 of 29939 reflections used for ABSPACK refinement
PROFFIT INFO: Inet (after scale3 abspack): min=-6281205.5000 max=14664862.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=594.9764 max=147869.3125
PROFFIT INFO: 120 observations on 'bad frames' rejected

Computed twin ratios:
Twin 1: 78.76% (20732 common observations, 5281 merged)
Twin 2: 21.24% (17684 common observations, 5281 merged)

DC PROFFITRRPTWIN INFO: Determining HKLF4 overlap threshold for completeness requirement (>=80.0%)
DC PROFFITRRPTWIN INFO: HKLF4 overlap threshold kept - 0.40

DC PROFFITRRPTWIN INFO: Step 6 - Decomposed intensities statistics (HKLF4)
 
COMPONENT 1

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P2/m (b-unique)
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
#--------------------------------------------------------------------------------------------
 12920456-  940228     2842     2842      728    3.9   1980326.22    67.75    0.034    0.038
   937120-  511407     2741     2741      728    3.8    689776.69    39.47    0.034    0.039
   510998-  314455     2708     2708      728    3.7    399282.56    29.98    0.037    0.043
   314430-  199381     2690     2690      728    3.7    251249.24    23.07    0.044    0.048
   199080-  124021     2621     2621      728    3.6    158214.95    17.54    0.057    0.063
   123948-   73481     2645     2645      728    3.6     97120.45    12.40    0.064    0.070
    73393-   36843     2598     2598      728    3.6     53605.44     8.15    0.090    0.096
    36822-   16808     2634     2634      728    3.6     26143.63     4.42    0.158    0.165
    16755-    5281     2570     2570      728    3.5     10253.39     1.90    0.276    0.302
     5264-  -99057     2487     2487      736    3.4      1981.97     0.42    0.697    1.011
#------------------------------------------------------------------------------------------
 12920456-  -99057    26536    26536     7288    3.6    383888.20    21.16    0.039    0.045
 

Statistics vs resolution - point group symmetry: P2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
#------------------------------------------------------------------------------------------------------
 inf-1.77     2792     2792      728             3.8   1138351.03    47.19    0.037    0.042     0.014
1.77-1.40     2295     2295      728             3.2    621141.19    23.26    0.036    0.040     0.029
1.40-1.22     3339     3339      728             4.6    418061.81    18.98    0.048    0.059     0.037
1.22-1.11     3455     3455      728             4.7    342300.72    18.76    0.044    0.051     0.037
1.11-1.03     2795     2795      728             3.8    301515.65    18.77    0.034    0.039     0.038
1.03-0.96     2728     2728      728             3.7    257877.57    17.67    0.035    0.040     0.041
0.96-0.91     2607     2607      728             3.6    197876.10    15.92    0.039    0.043     0.046
0.91-0.87     2422     2422      728             3.3    161441.56    15.10    0.041    0.044     0.048
0.87-0.84     2204     2204      728             3.0    139780.47    15.99    0.039    0.041     0.046
0.84-0.81     1899     1899      736             2.6    128134.78    18.00    0.045    0.047     0.041
#------------------------------------------------------------------------------------------------------
 inf-0.81    26536    26536     7288             3.6    383888.20    21.16    0.039    0.045     0.030
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
#--------------------------------------------------------------------------------------------
 inf-1.77     2792      771      728   94.4      3.8   1138351.03    94.24    0.037    0.007
1.77-1.40     2295      757      728   96.2      3.2    621141.19    43.16    0.036    0.017
1.40-1.22     3339      767      728   94.9      4.6    418061.81    42.74    0.048    0.019
1.22-1.11     3455      766      728   95.0      4.7    342300.72    41.64    0.044    0.018
1.11-1.03     2795      764      728   95.3      3.8    301515.65    38.50    0.034    0.020
1.03-0.96     2728      766      728   95.0      3.7    257877.57    35.70    0.035    0.022
0.96-0.91     2607      791      728   92.0      3.6    197876.10    31.39    0.039    0.025
0.91-0.87     2422      765      728   95.2      3.3    161441.56    28.68    0.041    0.027
0.87-0.84     2204      792      728   91.9      3.0    139780.47    29.02    0.039    0.027
0.84-0.81     1899      788      736   93.4      2.6    128134.78    29.97    0.045    0.025
#--------------------------------------------------------------------------------------------
 inf-0.81    26536     7728     7288   94.3      3.6    383888.20    42.43    0.039    0.016
DC PROFFITRRPTWIN INFO: Step 7 - Generating output files
 
HKLF 4
Reflections read=29850, from those 26536 with overlapping factor < 0.400 written to file D:\Data\xs0706a\xs0706a_max2_twin1_hklf4.hkl, 3314 skipped
Use the HKLF 4 file(s) for structure solution.

HKLF 5 merged
RINT ANALYSIS FOR ALL HKLF5 REFLECTIONS
 Components measured    kept     unique redundancy F2/sig(F2) Rint      Rsigma
#------------------------------------------------------------------------------
1,2          29850     27773     11121     2.50     21.63     0.022     0.033

RINT ANALYSIS FOR OVERLAPPED REFLECTIONS
 Components measured    kept     unique redundancy F2/sig(F2) Rint      Rsigma
#------------------------------------------------------------------------------
1,2          11047     10220      5172     1.98     22.94     0.024     0.034

RINT ANALYSIS FOR ISOLATED REFLECTIONS
 Component measured     kept     unique redundancy F2/sig(F2) Rint      Rsigma
#------------------------------------------------------------------------------
     1       18803     17553      5949     2.95     20.62     0.020     0.033
     2           0         0         0     0.00      0.00     0.000     0.000

11121 merged reflections saved into file: D:\Data\xs0706a\xs0706a_max2_twin1_hklf5.hkl

Use this hkl file in SHELXL with BASF instruction, which has (components minus 1) entries, and HKLF 5 instruction.
E.g. Two component twin: 'BASF n2' in .ins file, BASF n1 can be computed as n1 = 1.0 - n2.
E.g. Three component twin: 'BASF n2 n3' in .ins file, BASF n1 can be computed as n1 = 1.0 - (n2 + n3).

BASF 0.21238 
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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                   9.54745(18)
_cell_length_b                   21.8432(4)
_cell_length_c                   18.4565(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.2773(17)
_cell_angle_gamma                90
_cell_volume                     3808.95(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    16794
_cell_measurement_theta_min      5.20
_cell_measurement_theta_max      72.01

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_F_000             2048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    6.081
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.401
_exptl_absorpt_correction_T_max  0.563
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            27773
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.154
_diffrn_reflns_theta_max         71.896
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10943
_reflns_number_gt                9630
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_refine_special_details          'Refined as a 2-component twin., Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0699P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10943
_refine_ls_number_parameters     620
_refine_ls_number_restraints     256
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0963
_refine_ls_wR_factor_gt          0.0943
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.986
_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 0.31058(2) 0.09281(2) 0.25771(2) 0.01457(8) Uani 1 1 d . . . . .
S1 S 0.22500(7) 0.03018(3) 0.34632(4) 0.01930(15) Uani 1 1 d . . . . .
S2 S 0.39649(7) 0.15361(3) 0.16622(4) 0.01771(14) Uani 1 1 d . . . . .
C1 C 0.4575(3) 0.01412(14) 0.15625(17) 0.0197(6) Uani 1 1 d . . . . .
H1 H 0.5368 0.0358 0.1806 0.024 Uiso 1 1 calc R U . . .
C2 C 0.4787(3) -0.02409(14) 0.10144(17) 0.0212(6) Uani 1 1 d . . . . .
H2 H 0.5709 -0.0291 0.0886 0.025 Uiso 1 1 calc R U . . .
C3 C 0.3627(3) -0.05666(13) 0.06312(17) 0.0193(6) Uani 1 1 d . . . . .
C4 C 0.3792(3) -0.09959(15) 0.00805(17) 0.0229(6) Uani 1 1 d . . . . .
H4 H 0.4705 -0.1067 -0.0049 0.027 Uiso 1 1 calc R U . . .
C5 C 0.2659(4) -0.13116(15) -0.02697(18) 0.0258(6) Uani 1 1 d . . . . .
H5 H 0.2788 -0.1612 -0.0627 0.031 Uiso 1 1 calc R U . . .
C6 C 0.1290(3) -0.11880(15) -0.00957(18) 0.0260(7) Uani 1 1 d . . . . .
H6 H 0.0499 -0.1402 -0.0347 0.031 Uiso 1 1 calc R U . . .
C7 C 0.1083(3) -0.07666(15) 0.04273(17) 0.0225(6) Uani 1 1 d . . . . .
H7 H 0.0153 -0.0681 0.0526 0.027 Uiso 1 1 calc DR U . . .
C8 C 0.2264(3) -0.04557(13) 0.08246(16) 0.0181(6) Uani 1 1 d . . . . .
C9 C 0.2148(3) -0.00346(13) 0.14101(16) 0.0177(6) Uani 1 1 d . . . . .
C10 C 0.0187(3) 0.05772(13) 0.18680(16) 0.0174(6) Uani 1 1 d . . . . .
C11 C -0.1297(3) 0.06069(15) 0.17895(18) 0.0215(6) Uani 1 1 d . . . . .
H11 H -0.1862 0.0283 0.1562 0.026 Uiso 1 1 calc R U . . .
C12 C -0.1914(3) 0.11148(16) 0.20492(18) 0.0228(6) Uani 1 1 d . . . . .
H12 H -0.2916 0.1151 0.1984 0.027 Uiso 1 1 calc R U . . .
C13 C -0.1085(3) 0.15739(15) 0.24052(17) 0.0211(6) Uani 1 1 d . . . . .
H13 H -0.1505 0.1926 0.2586 0.025 Uiso 1 1 calc R U . . .
C14 C 0.0376(3) 0.15071(14) 0.24926(16) 0.0174(5) Uani 1 1 d . . . . .
C15 C 0.1346(3) 0.19262(14) 0.29364(16) 0.0180(6) Uani 1 1 d . . . . .
C16 C 0.0962(3) 0.24957(15) 0.31530(18) 0.0225(6) Uani 1 1 d . . . . .
H16 H 0.0029 0.2647 0.3011 0.027 Uiso 1 1 calc R U . . .
C17 C 0.1980(3) 0.28469(15) 0.35875(19) 0.0252(6) Uani 1 1 d . . . . .
H17 H 0.1745 0.3243 0.3744 0.030 Uiso 1 1 calc R U . . .
C18 C 0.3317(3) 0.26203(15) 0.37882(18) 0.0234(6) Uani 1 1 d . . . . .
H18 H 0.4008 0.2851 0.4094 0.028 Uiso 1 1 calc DR U . . .
C19 C 0.3644(3) 0.20416(14) 0.35337(16) 0.0181(6) Uani 1 1 d . . . . .
C20 C 0.5759(3) 0.13145(14) 0.35847(16) 0.0180(6) Uani 1 1 d . . . . .
C21 C 0.7207(3) 0.12776(15) 0.39417(16) 0.0190(6) Uani 1 1 d . . . . .
C22 C 0.7983(3) 0.17901(15) 0.42514(17) 0.0229(6) Uani 1 1 d . . . . .
H22 H 0.7544 0.2181 0.4243 0.028 Uiso 1 1 calc DR U . . .
C23 C 0.9373(3) 0.17217(17) 0.45646(18) 0.0267(7) Uani 1 1 d . . . . .
H23 H 0.9900 0.2070 0.4753 0.032 Uiso 1 1 calc R U . . .
C24 C 1.0017(3) 0.11439(18) 0.46083(19) 0.0293(7) Uani 1 1 d . . . . .
H24 H 1.0962 0.1100 0.4848 0.035 Uiso 1 1 calc R U . . .
C25 C 0.9293(3) 0.06412(17) 0.43070(18) 0.0265(7) Uani 1 1 d . . . . .
H25 H 0.9738 0.0251 0.4338 0.032 Uiso 1 1 calc R U . . .
C26 C 0.7893(3) 0.07009(15) 0.39530(17) 0.0216(6) Uani 1 1 d . . . . .
C27 C 0.7132(3) 0.02028(15) 0.35927(18) 0.0223(6) Uani 1 1 d . . . . .
H27 H 0.7529 -0.0197 0.3623 0.027 Uiso 1 1 calc R U . . .
C28 C 0.5842(3) 0.03006(14) 0.32074(17) 0.0210(6) Uani 1 1 d . . . . .
H28 H 0.5380 -0.0034 0.2944 0.025 Uiso 1 1 calc R U . . .
C29 C 0.3367(4) 0.03467(17) 0.43403(18) 0.0301(7) Uani 1 1 d . . . . .
H29A H 0.2928 0.0119 0.4706 0.045 Uiso 1 1 calc R U . . .
H29B H 0.3483 0.0776 0.4491 0.045 Uiso 1 1 calc R U . . .
H29C H 0.4296 0.0170 0.4300 0.045 Uiso 1 1 calc R U . . .
C30 C 0.2409(3) -0.05084(14) 0.32701(19) 0.0256(6) Uani 1 1 d . . . . .
H30A H 0.2122 -0.0581 0.2740 0.031 Uiso 1 1 calc R U . . .
H30B H 0.3410 -0.0635 0.3397 0.031 Uiso 1 1 calc R U . . .
C31 C 0.1493(4) -0.08906(15) 0.3701(2) 0.0284(7) Uani 1 1 d . . . . .
H31A H 0.1621 -0.1329 0.3589 0.034 Uiso 1 1 calc R U . . .
H31B H 0.1813 -0.0830 0.4231 0.034 Uiso 1 1 calc R U . . .
C32 C 0.2565(4) 0.16390(17) 0.09051(19) 0.0313(7) Uani 1 1 d . . . . .
H32A H 0.1782 0.1863 0.1072 0.047 Uiso 1 1 calc R U . . .
H32B H 0.2229 0.1238 0.0716 0.047 Uiso 1 1 calc R U . . .
H32C H 0.2924 0.1871 0.0517 0.047 Uiso 1 1 calc R U . . .
C33 C 0.4319(3) 0.23233(14) 0.19406(18) 0.0228(6) Uani 1 1 d . . . . .
H33A H 0.3413 0.2532 0.1982 0.027 Uiso 1 1 calc R U . . .
H33B H 0.4903 0.2330 0.2429 0.027 Uiso 1 1 calc R U . . .
C34 C 0.5078(4) 0.26662(16) 0.1405(2) 0.0322(8) Uani 1 1 d D . . . .
H34A H 0.4492 0.2678 0.0917 0.039 Uiso 1 1 calc R U . A 1
H34B H 0.5275 0.3092 0.1573 0.039 Uiso 1 1 calc R U . A 1
N1 N 0.3263(2) 0.02376(11) 0.17942(14) 0.0172(5) Uani 1 1 d . . . . .
N2 N 0.0800(2) 0.00651(12) 0.15916(15) 0.0198(5) Uani 1 1 d D . . . .
H2A H 0.020(3) -0.0235(12) 0.1554(11) 0.024 Uiso 1 1 d D U . . .
N3 N 0.1002(2) 0.10171(12) 0.22064(13) 0.0169(5) Uani 1 1 d . . . . .
N4 N 0.2705(3) 0.16987(11) 0.31218(14) 0.0172(5) Uani 1 1 d . . . . .
N5 N 0.5052(3) 0.18475(12) 0.36992(14) 0.0205(5) Uani 1 1 d D . . . .
H5A H 0.5332(12) 0.2064(7) 0.4078(11) 0.025 Uiso 1 1 d D U . . .
N6 N 0.5145(2) 0.08623(12) 0.31729(14) 0.0173(5) Uani 1 1 d . . . . .
O1 O 0.0030(3) -0.07412(12) 0.35434(16) 0.0342(6) Uani 1 1 d D . . . .
H1B H -0.033(5) -0.084(2) 0.3086(19) 0.051 Uiso 1 1 d D U . . .
O2 O 0.6363(9) 0.2347(3) 0.1369(12) 0.047(3) Uani 0.77(5) 1 d D U P B 1
H2B H 0.7029 0.2599 0.1378 0.056 Uiso 0.77(5) 1 calc R U P B 1
O2' O 0.607(4) 0.2358(12) 0.105(3) 0.048(6) Uani 0.23(5) 1 d D U P B 2
H2C H 0.6741 0.2595 0.0996 0.057 Uiso 0.23(5) 1 calc R U P B 2
P1 P 0.4770(7) 0.1839(3) 0.5816(4) 0.0219(9) Uani 0.624(13) 1 d D U P C 1
F1 F 0.6208(8) 0.1929(5) 0.6369(4) 0.0324(15) Uani 0.624(13) 1 d D U P C 1
F2 F 0.5471(6) 0.1288(3) 0.5415(3) 0.0413(13) Uani 0.624(13) 1 d D U P C 1
F3 F 0.3335(13) 0.1753(7) 0.5260(7) 0.047(3) Uani 0.624(13) 1 d D U P C 1
F4 F 0.4107(9) 0.2392(4) 0.6196(5) 0.059(2) Uani 0.624(13) 1 d D U P C 1
F5 F 0.4246(8) 0.1359(4) 0.6362(3) 0.062(2) Uani 0.624(13) 1 d D U P C 1
F6 F 0.5354(7) 0.2307(3) 0.5249(3) 0.0400(14) Uani 0.624(13) 1 d D U P C 1
P1' P 0.4664(15) 0.1858(6) 0.5851(7) 0.035(2) Uani 0.376(13) 1 d D U P C 2
F1' F 0.5921(15) 0.1869(9) 0.6511(8) 0.044(3) Uani 0.376(13) 1 d D U P C 2
F2' F 0.5037(13) 0.1171(5) 0.5677(8) 0.057(3) Uani 0.376(13) 1 d D U P C 2
F3' F 0.340(2) 0.1852(12) 0.5175(11) 0.040(4) Uani 0.376(13) 1 d D U P C 2
F4' F 0.4327(15) 0.2562(5) 0.6008(8) 0.045(3) Uani 0.376(13) 1 d D U P C 2
F5' F 0.3619(10) 0.1654(5) 0.6386(4) 0.049(2) Uani 0.376(13) 1 d D U P C 2
F6' F 0.5733(10) 0.2080(7) 0.5304(6) 0.049(3) Uani 0.376(13) 1 d D U P C 2
P2 P 0.69873(9) 0.35973(4) 0.34211(5) 0.02705(18) Uani 1 1 d . . . . .
F7 F 0.8574(2) 0.34898(10) 0.37893(15) 0.0399(5) Uani 1 1 d . . . . .
F8 F 0.7027(2) 0.29844(11) 0.29572(14) 0.0430(5) Uani 1 1 d . . . . .
F9 F 0.5366(2) 0.37120(12) 0.30618(14) 0.0430(5) Uani 1 1 d . . . . .
F10 F 0.6912(2) 0.42159(9) 0.39016(14) 0.0359(5) Uani 1 1 d . . . . .
F11 F 0.6431(2) 0.32164(10) 0.40701(13) 0.0343(5) Uani 1 1 d . . . . .
F12 F 0.7504(3) 0.39945(12) 0.27871(16) 0.0528(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N4 2.025(3) . ?
Ru1 N3 2.036(2) . ?
Ru1 N6 2.098(2) . ?
Ru1 N1 2.109(2) . ?
Ru1 S1 2.3661(7) . ?
Ru1 S2 2.3847(7) . ?
S1 C29 1.808(3) . ?
S1 C30 1.816(3) . ?
S2 C32 1.803(3) . ?
S2 C33 1.812(3) . ?
C1 C2 1.349(4) . ?
C1 N1 1.396(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.417(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.408(4) . ?
C3 C8 1.420(4) . ?
C4 C5 1.364(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.416(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.368(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.425(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.435(4) . ?
C9 N1 1.331(4) . ?
C9 N2 1.393(4) . ?
C10 N3 1.334(4) . ?
C10 N2 1.392(4) . ?
C10 C11 1.406(4) . ?
C11 C12 1.374(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(4) . ?
C13 H13 0.9500 . ?
C14 N3 1.369(4) . ?
C14 C15 1.466(4) . ?
C15 C16 1.373(4) . ?
C15 N4 1.385(4) . ?
C16 C17 1.397(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.369(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.400(4) . ?
C18 H18 0.9500 . ?
C19 N4 1.322(4) . ?
C19 N5 1.400(4) . ?
C20 N6 1.330(4) . ?
C20 N5 1.377(4) . ?
C20 C21 1.446(4) . ?
C21 C22 1.416(4) . ?
C21 C26 1.419(4) . ?
C22 C23 1.377(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.401(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.372(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.406(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.420(5) . ?
C27 C28 1.348(4) . ?
C27 H27 0.9500 . ?
C28 N6 1.393(4) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.515(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 O1 1.423(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.507(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O2' 1.403(11) . ?
C34 O2 1.422(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
N2 H2A 0.867(12) . ?
N5 H5A 0.854(12) . ?
O1 H1B 0.89(3) . ?
O2 H2B 0.8400 . ?
O2' H2C 0.8400 . ?
P1 F4 1.575(8) . ?
P1 F5 1.584(7) . ?
P1 F3 1.600(8) . ?
P1 F1 1.601(7) . ?
P1 F2 1.608(7) . ?
P1 F6 1.619(7) . ?
P1' F5' 1.566(12) . ?
P1' F1' 1.583(14) . ?
P1' F2' 1.586(13) . ?
P1' F3' 1.604(14) . ?
P1' F4' 1.606(13) . ?
P1' F6' 1.610(13) . ?
P2 F7 1.586(2) . ?
P2 F12 1.591(3) . ?
P2 F8 1.592(2) . ?
P2 F11 1.610(2) . ?
P2 F9 1.613(2) . ?
P2 F10 1.624(2) . ?

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 N3 80.77(10) . . ?
N4 Ru1 N6 91.38(10) . . ?
N3 Ru1 N6 168.14(9) . . ?
N4 Ru1 N1 166.35(10) . . ?
N3 Ru1 N1 90.13(9) . . ?
N6 Ru1 N1 99.08(9) . . ?
N4 Ru1 S1 91.64(7) . . ?
N3 Ru1 S1 82.26(7) . . ?
N6 Ru1 S1 89.13(7) . . ?
N1 Ru1 S1 97.23(7) . . ?
N4 Ru1 S2 89.85(7) . . ?
N3 Ru1 S2 97.59(7) . . ?
N6 Ru1 S2 91.23(7) . . ?
N1 Ru1 S2 81.22(7) . . ?
S1 Ru1 S2 178.45(3) . . ?
C29 S1 C30 99.98(17) . . ?
C29 S1 Ru1 111.68(12) . . ?
C30 S1 Ru1 112.39(11) . . ?
C32 S2 C33 100.87(16) . . ?
C32 S2 Ru1 109.03(12) . . ?
C33 S2 Ru1 113.38(11) . . ?
C2 C1 N1 124.2(3) . . ?
C2 C1 H1 117.9 . . ?
N1 C1 H1 117.9 . . ?
C1 C2 C3 119.6(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 122.3(3) . . ?
C4 C3 C8 119.8(3) . . ?
C2 C3 C8 117.9(3) . . ?
C5 C4 C3 121.0(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 119.4(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 121.3(3) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 120.0(3) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C3 C8 C7 118.4(3) . . ?
C3 C8 C9 118.1(3) . . ?
C7 C8 C9 123.5(3) . . ?
N1 C9 N2 119.9(3) . . ?
N1 C9 C8 123.0(3) . . ?
N2 C9 C8 117.1(3) . . ?
N3 C10 N2 120.2(3) . . ?
N3 C10 C11 121.8(3) . . ?
N2 C10 C11 118.0(3) . . ?
C12 C11 C10 118.5(3) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C14 118.4(3) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
N3 C14 C13 121.6(3) . . ?
N3 C14 C15 115.3(2) . . ?
C13 C14 C15 122.9(3) . . ?
C16 C15 N4 122.2(3) . . ?
C16 C15 C14 123.7(3) . . ?
N4 C15 C14 114.1(3) . . ?
C15 C16 C17 118.1(3) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 118.7(3) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
N4 C19 C18 122.6(3) . . ?
N4 C19 N5 120.3(3) . . ?
C18 C19 N5 117.0(3) . . ?
N6 C20 N5 122.0(3) . . ?
N6 C20 C21 122.2(3) . . ?
N5 C20 C21 115.8(3) . . ?
C22 C21 C26 118.8(3) . . ?
C22 C21 C20 123.4(3) . . ?
C26 C21 C20 117.7(3) . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.7(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 119.7(3) . . ?
C25 C26 C27 122.3(3) . . ?
C21 C26 C27 118.0(3) . . ?
C28 C27 C26 119.5(3) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 N6 123.9(3) . . ?
C27 C28 H28 118.0 . . ?
N6 C28 H28 118.0 . . ?
S1 C29 H29A 109.5 . . ?
S1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
S1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 S1 111.3(2) . . ?
C31 C30 H30A 109.4 . . ?
S1 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
S1 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
O1 C31 C30 112.9(3) . . ?
O1 C31 H31A 109.0 . . ?
C30 C31 H31A 109.0 . . ?
O1 C31 H31B 109.0 . . ?
C30 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
S2 C32 H32A 109.5 . . ?
S2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
S2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 S2 111.9(2) . . ?
C34 C33 H33A 109.2 . . ?
S2 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
S2 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
O2' C34 C33 119.5(14) . . ?
O2 C34 C33 106.6(7) . . ?
O2 C34 H34A 110.4 . . ?
C33 C34 H34A 110.4 . . ?
O2 C34 H34B 110.4 . . ?
C33 C34 H34B 110.4 . . ?
H34A C34 H34B 108.6 . . ?
C9 N1 C1 117.0(3) . . ?
C9 N1 Ru1 123.63(19) . . ?
C1 N1 Ru1 118.25(19) . . ?
C10 N2 C9 131.7(3) . . ?
C10 N2 H2A 109.3(19) . . ?
C9 N2 H2A 119(2) . . ?
C10 N3 C14 119.1(2) . . ?
C10 N3 Ru1 124.7(2) . . ?
C14 N3 Ru1 114.19(19) . . ?
C19 N4 C15 118.2(3) . . ?
C19 N4 Ru1 126.6(2) . . ?
C15 N4 Ru1 114.4(2) . . ?
C20 N5 C19 134.3(3) . . ?
C20 N5 H5A 119.4(9) . . ?
C19 N5 H5A 100.9(7) . . ?
C20 N6 C28 117.4(3) . . ?
C20 N6 Ru1 123.2(2) . . ?
C28 N6 Ru1 119.0(2) . . ?
C31 O1 H1B 112(3) . . ?
C34 O2 H2B 109.5 . . ?
C34 O2' H2C 109.5 . . ?
F4 P1 F5 92.2(5) . . ?
F4 P1 F3 90.8(7) . . ?
F5 P1 F3 90.6(7) . . ?
F4 P1 F1 89.1(5) . . ?
F5 P1 F1 89.8(4) . . ?
F3 P1 F1 179.6(8) . . ?
F4 P1 F2 178.4(6) . . ?
F5 P1 F2 89.4(4) . . ?
F3 P1 F2 89.5(7) . . ?
F1 P1 F2 90.6(5) . . ?
F4 P1 F6 90.1(5) . . ?
F5 P1 F6 177.5(6) . . ?
F3 P1 F6 90.2(6) . . ?
F1 P1 F6 89.5(5) . . ?
F2 P1 F6 88.3(4) . . ?
F5' P1' F1' 90.0(9) . . ?
F5' P1' F2' 92.3(8) . . ?
F1' P1' F2' 90.2(10) . . ?
F5' P1' F3' 90.8(11) . . ?
F1' P1' F3' 179.2(14) . . ?
F2' P1' F3' 90.0(12) . . ?
F5' P1' F4' 89.8(8) . . ?
F1' P1' F4' 89.7(11) . . ?
F2' P1' F4' 177.9(11) . . ?
F3' P1' F4' 90.0(12) . . ?
F5' P1' F6' 179.0(11) . . ?
F1' P1' F6' 89.9(9) . . ?
F2' P1' F6' 88.7(8) . . ?
F3' P1' F6' 89.3(12) . . ?
F4' P1' F6' 89.2(8) . . ?
F7 P2 F12 91.01(15) . . ?
F7 P2 F8 90.62(12) . . ?
F12 P2 F8 91.68(15) . . ?
F7 P2 F11 90.10(13) . . ?
F12 P2 F11 177.92(14) . . ?
F8 P2 F11 90.08(13) . . ?
F7 P2 F9 178.86(15) . . ?
F12 P2 F9 89.65(15) . . ?
F8 P2 F9 90.29(13) . . ?
F11 P2 F9 89.22(12) . . ?
F7 P2 F10 90.23(12) . . ?
F12 P2 F10 89.48(14) . . ?
F8 P2 F10 178.55(13) . . ?
F11 P2 F10 88.75(12) . . ?
F9 P2 F10 88.84(13) . . ?

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
N1 C1 C2 C3 0.8(5) . . . . ?
C1 C2 C3 C4 -176.6(3) . . . . ?
C1 C2 C3 C8 2.5(4) . . . . ?
C2 C3 C4 C5 178.7(3) . . . . ?
C8 C3 C4 C5 -0.4(5) . . . . ?
C3 C4 C5 C6 2.4(5) . . . . ?
C4 C5 C6 C7 -1.3(5) . . . . ?
C5 C6 C7 C8 -1.9(5) . . . . ?
C4 C3 C8 C7 -2.8(4) . . . . ?
C2 C3 C8 C7 178.1(3) . . . . ?
C4 C3 C8 C9 177.4(3) . . . . ?
C2 C3 C8 C9 -1.8(4) . . . . ?
C6 C7 C8 C3 3.9(5) . . . . ?
C6 C7 C8 C9 -176.2(3) . . . . ?
C3 C8 C9 N1 -2.5(4) . . . . ?
C7 C8 C9 N1 177.6(3) . . . . ?
C3 C8 C9 N2 -179.8(3) . . . . ?
C7 C8 C9 N2 0.4(4) . . . . ?
N3 C10 C11 C12 2.2(5) . . . . ?
N2 C10 C11 C12 -178.9(3) . . . . ?
C10 C11 C12 C13 -2.5(5) . . . . ?
C11 C12 C13 C14 -0.1(5) . . . . ?
C12 C13 C14 N3 3.2(5) . . . . ?
C12 C13 C14 C15 -172.4(3) . . . . ?
N3 C14 C15 C16 167.3(3) . . . . ?
C13 C14 C15 C16 -16.9(5) . . . . ?
N3 C14 C15 N4 -12.5(4) . . . . ?
C13 C14 C15 N4 163.2(3) . . . . ?
N4 C15 C16 C17 -1.3(5) . . . . ?
C14 C15 C16 C17 178.8(3) . . . . ?
C15 C16 C17 C18 -0.2(5) . . . . ?
C16 C17 C18 C19 1.7(5) . . . . ?
C17 C18 C19 N4 -1.7(5) . . . . ?
C17 C18 C19 N5 174.8(3) . . . . ?
N6 C20 C21 C22 166.2(3) . . . . ?
N5 C20 C21 C22 -13.9(4) . . . . ?
N6 C20 C21 C26 -11.2(4) . . . . ?
N5 C20 C21 C26 168.7(3) . . . . ?
C26 C21 C22 C23 -0.8(4) . . . . ?
C20 C21 C22 C23 -178.2(3) . . . . ?
C21 C22 C23 C24 -2.7(5) . . . . ?
C22 C23 C24 C25 3.2(5) . . . . ?
C23 C24 C25 C26 -0.2(5) . . . . ?
C24 C25 C26 C21 -3.3(5) . . . . ?
C24 C25 C26 C27 175.9(3) . . . . ?
C22 C21 C26 C25 3.8(4) . . . . ?
C20 C21 C26 C25 -178.7(3) . . . . ?
C22 C21 C26 C27 -175.5(3) . . . . ?
C20 C21 C26 C27 2.0(4) . . . . ?
C25 C26 C27 C28 -174.1(3) . . . . ?
C21 C26 C27 C28 5.1(5) . . . . ?
C26 C27 C28 N6 -4.2(5) . . . . ?
C29 S1 C30 C31 77.9(3) . . . . ?
Ru1 S1 C30 C31 -163.5(2) . . . . ?
S1 C30 C31 O1 59.8(4) . . . . ?
C32 S2 C33 C34 -72.9(3) . . . . ?
Ru1 S2 C33 C34 170.7(2) . . . . ?
S2 C33 C34 O2' -35(3) . . . . ?
S2 C33 C34 O2 -58.9(8) . . . . ?
N2 C9 N1 C1 -177.1(3) . . . . ?
C8 C9 N1 C1 5.7(4) . . . . ?
N2 C9 N1 Ru1 -9.7(4) . . . . ?
C8 C9 N1 Ru1 173.1(2) . . . . ?
C2 C1 N1 C9 -5.0(5) . . . . ?
C2 C1 N1 Ru1 -173.1(3) . . . . ?
N3 C10 N2 C9 -20.2(5) . . . . ?
C11 C10 N2 C9 160.9(3) . . . . ?
N1 C9 N2 C10 33.7(5) . . . . ?
C8 C9 N2 C10 -149.0(3) . . . . ?
N2 C10 N3 C14 -178.1(3) . . . . ?
C11 C10 N3 C14 0.8(4) . . . . ?
N2 C10 N3 Ru1 -15.2(4) . . . . ?
C11 C10 N3 Ru1 163.7(2) . . . . ?
C13 C14 N3 C10 -3.5(4) . . . . ?
C15 C14 N3 C10 172.3(3) . . . . ?
C13 C14 N3 Ru1 -168.2(2) . . . . ?
C15 C14 N3 Ru1 7.7(3) . . . . ?
C18 C19 N4 C15 0.2(4) . . . . ?
N5 C19 N4 C15 -176.2(3) . . . . ?
C18 C19 N4 Ru1 168.8(2) . . . . ?
N5 C19 N4 Ru1 -7.6(4) . . . . ?
C16 C15 N4 C19 1.4(4) . . . . ?
C14 C15 N4 C19 -178.7(3) . . . . ?
C16 C15 N4 Ru1 -168.6(2) . . . . ?
C14 C15 N4 Ru1 11.3(3) . . . . ?
N6 C20 N5 C19 8.3(5) . . . . ?
C21 C20 N5 C19 -171.6(3) . . . . ?
N4 C19 N5 C20 -7.4(5) . . . . ?
C18 C19 N5 C20 176.0(3) . . . . ?
N5 C20 N6 C28 -167.6(3) . . . . ?
C21 C20 N6 C28 12.3(4) . . . . ?
N5 C20 N6 Ru1 5.4(4) . . . . ?
C21 C20 N6 Ru1 -174.8(2) . . . . ?
C27 C28 N6 C20 -4.5(4) . . . . ?
C27 C28 N6 Ru1 -177.8(2) . . . . ?

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
N2 H2A F9 0.867(12) 2.49(2) 3.254(4) 148(3) 2_545
N2 H2A F10 0.867(12) 2.392(18) 3.208(3) 157(3) 2_545
N5 H5A F6 0.854(12) 2.222(18) 3.005(7) 152(2) .
N5 H5A F6' 0.854(12) 2.24(2) 2.984(11) 145(2) .
O1 H1B F9 0.89(3) 2.33(4) 3.166(4) 156(5) 2_545
O1 H1B F12 0.89(3) 2.47(4) 3.242(4) 146(4) 2_545
O2 H2B F4 0.84 2.06 2.745(10) 138.4 4_665
O2' H2C F3' 0.84 2.64 3.40(4) 151.3 4_665
O2' H2C F4' 0.84 2.49 3.13(4) 133.4 4_665
O2' H2C F5' 0.84 2.46 3.25(4) 156.3 4_665

_refine_diff_density_max         0.640
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.094

