# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_SP001
_database_code_depnum_ccdc_archive 'CCDC 977269'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        Ru-Cl
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H39 Cl2 N4 O2.50 Ru'
_chemical_formula_sum            'C28 H39 Cl2 N4 O2.50 Ru'
_chemical_formula_weight         643.6174

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'
Cl Cl 0.3639 0.7018 '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                   9.1776(9)
_cell_length_b                   17.3678(17)
_cell_length_c                   18.3390(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.809(11)
_cell_angle_gamma                90
_cell_volume                     2916.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5578
_cell_measurement_theta_min      3.5057
_cell_measurement_theta_max      73.8560

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_F_000             1332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    6.305
_shelx_estimated_absorpt_T_min   0.325
_shelx_estimated_absorpt_T_max   0.494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.343
_exptl_absorpt_correction_T_max  0.441
_exptl_absorpt_process_details   Blessing(1995)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Micro-Focus (Cu) X-ray Source'
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19610
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.509
_diffrn_reflns_theta_max         71.800
_diffrn_reflns_theta_full        67.680
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5709
_reflns_number_gt                5365
_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       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep-3 V2.02 (Farrugia,1997)'
_computing_publication_material  'Wingx V2013.3 (Farrugia,2013)'

_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)+(0.0942P)²+16.0822P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5632
_refine_ls_number_parameters     360
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0699
_refine_ls_wR_factor_ref         0.1840
_refine_ls_wR_factor_gt          0.1826
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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 0.33779(4) 0.39101(2) 0.32763(2) 0.03191(17) Uani 1 1 d . . . . .
Cl1 Cl 0.24986(16) 0.26510(7) 0.36174(9) 0.0433(3) Uani 1 1 d . . . . .
N4 N 0.2403(5) 0.3686(3) 0.1629(3) 0.0361(10) Uani 1 1 d . . . . .
N3 N 0.1943(5) 0.3792(3) 0.2315(3) 0.0344(10) Uani 1 1 d . . . . .
N1 N 0.4859(5) 0.3250(3) 0.2674(3) 0.0372(11) Uani 1 1 d . . . . .
O2 O 0.2704(5) 0.4922(2) 0.0590(3) 0.0463(10) Uani 1 1 d . . . . .
N2 N 0.4812(5) 0.3214(3) 0.1920(3) 0.0383(11) Uani 1 1 d . . . . .
C12 C 0.4614(6) 0.4550(3) 0.1449(4) 0.0403(13) Uani 1 1 d . . . . .
C24 C 0.4700(6) 0.4974(3) 0.3447(4) 0.0380(13) Uani 1 1 d . . . . .
H24 H 0.5424 0.5167 0.3166 0.046 Uiso 1 1 calc R U . . .
C10 C 0.1264(6) 0.3485(3) 0.1142(4) 0.0398(13) Uani 1 1 d . . . . .
C23 C 0.3228(6) 0.5206(3) 0.3293(3) 0.0340(12) Uani 1 1 d . . . . .
C25 C 0.5085(6) 0.4449(3) 0.4028(4) 0.0385(13) Uani 1 1 d . . . . .
H25 H 0.6057 0.4308 0.4122 0.046 Uiso 1 1 calc R U . . .
C22 C 0.2146(6) 0.4876(3) 0.3717(3) 0.0345(12) Uani 1 1 d . . . . .
H22 H 0.1171 0.5008 0.3618 0.041 Uiso 1 1 calc R U . . .
C17 C 0.3980(7) 0.5119(3) 0.0979(4) 0.0420(13) Uani 1 1 d . . . . .
C3 C 0.6436(7) 0.2352(3) 0.2305(4) 0.0476(16) Uani 1 1 d . . . . .
H3 H 0.7140 0.1967 0.2326 0.057 Uiso 1 1 calc R U . . .
C20 C 0.4015(5) 0.4143(3) 0.4461(3) 0.0338(12) Uani 1 1 d . . . . .
C9 C 0.0053(6) 0.3476(3) 0.1544(4) 0.0437(14) Uani 1 1 d . . . . .
H9 H -0.0897 0.3363 0.1368 0.052 Uiso 1 1 calc R U . . .
C6 C 0.3939(6) 0.3744(3) 0.1453(3) 0.0366(12) Uani 1 1 d . . . . .
H6 H 0.3977 0.3547 0.0954 0.044 Uiso 1 1 calc R U . . .
C4 C 0.5775(7) 0.2669(3) 0.1686(4) 0.0468(16) Uani 1 1 d . . . . .
C19 C 0.4412(6) 0.3603(4) 0.5099(4) 0.0434(14) Uani 1 1 d . . . . .
H19A H 0.3933 0.3117 0.5014 0.065 Uiso 1 1 calc R U . . .
H19B H 0.4102 0.3826 0.5542 0.065 Uiso 1 1 calc R U . . .
H19C H 0.5450 0.3527 0.5142 0.065 Uiso 1 1 calc R U . . .
C8 C 0.0499(6) 0.3667(3) 0.2263(4) 0.0395(13) Uani 1 1 d . . . . .
C15 C 0.5939(9) 0.5986(5) 0.1335(5) 0.063(2) Uani 1 1 d . . . . .
H15 H 0.6362 0.6471 0.1311 0.076 Uiso 1 1 calc R U . . .
C13 C 0.5954(7) 0.4699(4) 0.1820(4) 0.0446(14) Uani 1 1 d . . . . .
H13 H 0.6408 0.4315 0.2106 0.053 Uiso 1 1 calc R U . . .
C28 C 0.1395(7) 0.5725(4) 0.2284(4) 0.0451(14) Uani 1 1 d . . . . .
H28A H 0.0609 0.5731 0.2604 0.068 Uiso 1 1 calc R U . . .
H28B H 0.1403 0.5241 0.2032 0.068 Uiso 1 1 calc R U . . .
H28C H 0.1262 0.6135 0.1935 0.068 Uiso 1 1 calc R U . . .
C26 C 0.2851(7) 0.5836(3) 0.2733(4) 0.0397(13) Uani 1 1 d . . . . .
H26 H 0.3635 0.5864 0.2396 0.048 Uiso 1 1 calc R U . . .
C14 C 0.6635(7) 0.5419(4) 0.1770(4) 0.0540(18) Uani 1 1 d . . . . .
H14 H 0.7530 0.5516 0.2021 0.065 Uiso 1 1 calc R U . . .
C2 C 0.5846(6) 0.2723(3) 0.2910(4) 0.0440(14) Uani 1 1 d . . . . .
C5 C 0.5948(8) 0.2521(4) 0.0885(4) 0.0568(19) Uani 1 1 d . . . . .
H5A H 0.6379 0.2964 0.0672 0.085 Uiso 1 1 calc R U . . .
H5B H 0.5008 0.2424 0.0642 0.085 Uiso 1 1 calc R U . . .
H5C H 0.6567 0.2082 0.0833 0.085 Uiso 1 1 calc R U . . .
C16 C 0.4622(8) 0.5842(4) 0.0937(4) 0.0523(16) Uani 1 1 d . . . . .
H16 H 0.4177 0.6224 0.0645 0.063 Uiso 1 1 calc R U . . .
C27 C 0.2824(9) 0.6600(3) 0.3164(4) 0.0558(18) Uani 1 1 d . . . . .
H27A H 0.3783 0.6708 0.3381 0.084 Uiso 1 1 calc R U . . .
H27B H 0.2151 0.6557 0.3540 0.084 Uiso 1 1 calc R U . . .
H27C H 0.2521 0.7011 0.2837 0.084 Uiso 1 1 calc R U . . .
C18 C 0.2086(8) 0.5478(4) 0.0074(5) 0.0607(19) Uani 1 1 d . . . . .
H18A H 0.2792 0.5606 -0.0271 0.091 Uiso 1 1 calc R U . . .
H18B H 0.1822 0.5935 0.0329 0.091 Uiso 1 1 calc R U . . .
H18C H 0.1232 0.5264 -0.0181 0.091 Uiso 1 1 calc R U . . .
C7 C -0.0444(6) 0.3732(4) 0.2895(4) 0.0487(15) Uani 1 1 d . . . . .
H7A H -0.0708 0.4261 0.2960 0.073 Uiso 1 1 calc R U . . .
H7B H 0.0083 0.3547 0.3330 0.073 Uiso 1 1 calc R U . . .
H7C H -0.1311 0.3429 0.2800 0.073 Uiso 1 1 calc R U . . .
C1 C 0.6207(8) 0.2559(4) 0.3700(4) 0.0570(18) Uani 1 1 d . . . . .
H1A H 0.5449 0.2760 0.3983 0.085 Uiso 1 1 calc R U . . .
H1B H 0.7119 0.2798 0.3853 0.085 Uiso 1 1 calc R U . . .
H1C H 0.6283 0.2012 0.3773 0.085 Uiso 1 1 calc R U . . .
C11 C 0.1441(7) 0.3274(4) 0.0364(4) 0.0483(15) Uani 1 1 d . . . . .
H11A H 0.2037 0.2821 0.0346 0.073 Uiso 1 1 calc R U . . .
H11B H 0.1900 0.3691 0.0124 0.073 Uiso 1 1 calc R U . . .
H11C H 0.0500 0.3174 0.0123 0.073 Uiso 1 1 calc R U . . .
C21 C 0.2526(6) 0.4351(3) 0.4285(3) 0.0365(12) Uani 1 1 d . . . . .
H21 H 0.1796 0.4137 0.4550 0.044 Uiso 1 1 calc R U . . .
O1 O 0.1080(6) 0.6012(3) 0.5082(3) 0.0551(12) Uani 1 1 d D . . . .
Cl2 Cl 0.15425(14) 0.45261(8) 0.61414(9) 0.0441(4) Uani 1 1 d . . . . .
O3 O 0.9381(11) 0.2585(6) 0.4396(5) 0.051(2) Uani 0.5 1 d D . P . .
H29 H 0.119(8) 0.561(3) 0.533(3) 0.061 Uiso 1 1 d D U . . .
H30 H 0.040(7) 0.594(4) 0.477(3) 0.061 Uiso 1 1 d D U . . .
H32 H 0.949(15) 0.303(4) 0.459(5) 0.061 Uiso 0.5 1 d D U P . .
H31 H 0.9890 0.2607 0.4025 0.061 Uiso 0.5 1 d D U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N3 2.139(5) . ?
Ru1 N1 2.141(4) . ?
Ru1 C21 2.194(6) . ?
Ru1 C22 2.206(5) . ?
Ru1 C24 2.221(5) . ?
Ru1 C25 2.224(6) . ?
Ru1 C20 2.249(6) . ?
Ru1 C23 2.255(5) . ?
Ru1 Cl1 2.4273(13) . ?
N4 N3 1.367(7) . ?
N4 C10 1.374(8) . ?
N4 C6 1.470(7) . ?
N3 C8 1.340(7) . ?
N1 C2 1.340(8) . ?
N1 N2 1.382(7) . ?
O2 C17 1.373(8) . ?
O2 C18 1.443(8) . ?
N2 C4 1.382(7) . ?
N2 C6 1.459(8) . ?
C12 C13 1.390(9) . ?
C12 C17 1.412(9) . ?
C12 C6 1.532(7) . ?
C24 C23 1.420(7) . ?
C24 C25 1.428(9) . ?
C24 H24 0.9300 . ?
C10 C9 1.374(8) . ?
C10 C11 1.492(9) . ?
C23 C22 1.422(8) . ?
C23 C26 1.524(8) . ?
C25 C20 1.408(8) . ?
C25 H25 0.9300 . ?
C22 C21 1.411(8) . ?
C22 H22 0.9300 . ?
C17 C16 1.390(8) . ?
C3 C4 1.366(10) . ?
C3 C2 1.420(9) . ?
C3 H3 0.9300 . ?
C20 C21 1.430(7) . ?
C20 C19 1.524(9) . ?
C9 C8 1.393(9) . ?
C9 H9 0.9300 . ?
C6 H6 0.9800 . ?
C4 C5 1.510(10) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C8 C7 1.496(9) . ?
C15 C16 1.393(11) . ?
C15 C14 1.395(12) . ?
C15 H15 0.9300 . ?
C13 C14 1.403(9) . ?
C13 H13 0.9300 . ?
C28 C26 1.535(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C26 C27 1.545(8) . ?
C26 H26 0.9800 . ?
C14 H14 0.9300 . ?
C2 C1 1.493(10) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C16 H16 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C21 H21 0.9300 . ?
O1 H29 0.84(2) . ?
O1 H30 0.83(2) . ?
O3 H32 0.85(2) . ?
O3 H31 0.851(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ru1 N1 84.31(19) . . ?
N3 Ru1 C21 119.58(19) . . ?
N1 Ru1 C21 153.7(2) . . ?
N3 Ru1 C22 94.13(19) . . ?
N1 Ru1 C22 162.7(2) . . ?
C21 Ru1 C22 37.4(2) . . ?
N3 Ru1 C24 119.8(2) . . ?
N1 Ru1 C24 99.13(19) . . ?
C21 Ru1 C24 79.2(2) . . ?
C22 Ru1 C24 66.7(2) . . ?
N3 Ru1 C25 157.1(2) . . ?
N1 Ru1 C25 95.8(2) . . ?
C21 Ru1 C25 66.8(2) . . ?
C22 Ru1 C25 79.0(2) . . ?
C24 Ru1 C25 37.5(2) . . ?
N3 Ru1 C20 156.87(18) . . ?
N1 Ru1 C20 117.50(19) . . ?
C21 Ru1 C20 37.52(19) . . ?
C22 Ru1 C20 67.4(2) . . ?
C24 Ru1 C20 67.0(2) . . ?
C25 Ru1 C20 36.7(2) . . ?
N3 Ru1 C23 94.13(19) . . ?
N1 Ru1 C23 125.65(19) . . ?
C21 Ru1 C23 67.4(2) . . ?
C22 Ru1 C23 37.2(2) . . ?
C24 Ru1 C23 36.98(19) . . ?
C25 Ru1 C23 67.2(2) . . ?
C20 Ru1 C23 79.6(2) . . ?
N3 Ru1 Cl1 85.93(13) . . ?
N1 Ru1 Cl1 83.34(13) . . ?
C21 Ru1 Cl1 87.34(15) . . ?
C22 Ru1 Cl1 113.79(15) . . ?
C24 Ru1 Cl1 154.27(17) . . ?
C25 Ru1 Cl1 116.88(16) . . ?
C20 Ru1 Cl1 88.99(15) . . ?
C23 Ru1 Cl1 150.92(14) . . ?
N3 N4 C10 111.3(4) . . ?
N3 N4 C6 123.5(5) . . ?
C10 N4 C6 125.1(5) . . ?
C8 N3 N4 106.0(5) . . ?
C8 N3 Ru1 128.8(4) . . ?
N4 N3 Ru1 124.1(3) . . ?
C2 N1 N2 105.5(5) . . ?
C2 N1 Ru1 129.7(4) . . ?
N2 N1 Ru1 124.2(3) . . ?
C17 O2 C18 117.2(5) . . ?
C4 N2 N1 111.3(5) . . ?
C4 N2 C6 126.0(6) . . ?
N1 N2 C6 122.5(4) . . ?
C13 C12 C17 119.0(5) . . ?
C13 C12 C6 120.8(6) . . ?
C17 C12 C6 119.5(5) . . ?
C23 C24 C25 121.0(5) . . ?
C23 C24 Ru1 72.8(3) . . ?
C25 C24 Ru1 71.4(3) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
Ru1 C24 H24 128.6 . . ?
C9 C10 N4 105.2(5) . . ?
C9 C10 C11 130.8(6) . . ?
N4 C10 C11 123.8(5) . . ?
C24 C23 C22 117.8(5) . . ?
C24 C23 C26 120.6(5) . . ?
C22 C23 C26 121.5(5) . . ?
C24 C23 Ru1 70.2(3) . . ?
C22 C23 Ru1 69.5(3) . . ?
C26 C23 Ru1 135.9(4) . . ?
C20 C25 C24 121.0(5) . . ?
C20 C25 Ru1 72.6(3) . . ?
C24 C25 Ru1 71.2(3) . . ?
C20 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
Ru1 C25 H25 129.1 . . ?
C21 C22 C23 121.2(5) . . ?
C21 C22 Ru1 70.9(3) . . ?
C23 C22 Ru1 73.3(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
Ru1 C22 H22 128.8 . . ?
O2 C17 C16 123.1(6) . . ?
O2 C17 C12 116.4(5) . . ?
C16 C17 C12 120.4(6) . . ?
C4 C3 C2 107.2(5) . . ?
C4 C3 H3 126.4 . . ?
C2 C3 H3 126.4 . . ?
C25 C20 C21 118.0(5) . . ?
C25 C20 C19 121.7(5) . . ?
C21 C20 C19 120.3(5) . . ?
C25 C20 Ru1 70.7(3) . . ?
C21 C20 Ru1 69.2(3) . . ?
C19 C20 Ru1 131.7(4) . . ?
C10 C9 C8 107.9(5) . . ?
C10 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
N2 C6 N4 109.0(5) . . ?
N2 C6 C12 111.9(5) . . ?
N4 C6 C12 117.2(5) . . ?
N2 C6 H6 106.0 . . ?
N4 C6 H6 106.0 . . ?
C12 C6 H6 106.0 . . ?
C3 C4 N2 106.1(6) . . ?
C3 C4 C5 132.1(6) . . ?
N2 C4 C5 121.9(6) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C8 C9 109.5(5) . . ?
N3 C8 C7 123.5(6) . . ?
C9 C8 C7 127.0(5) . . ?
C16 C15 C14 121.3(6) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C12 C13 C14 121.1(6) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C26 C28 115.0(5) . . ?
C23 C26 C27 106.5(5) . . ?
C28 C26 C27 109.8(5) . . ?
C23 C26 H26 108.5 . . ?
C28 C26 H26 108.5 . . ?
C27 C26 H26 108.5 . . ?
C15 C14 C13 118.6(6) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
N1 C2 C3 110.0(6) . . ?
N1 C2 C1 123.1(6) . . ?
C3 C2 C1 126.9(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C17 C16 C15 119.3(7) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C22 C21 C20 121.0(5) . . ?
C22 C21 Ru1 71.7(3) . . ?
C20 C21 Ru1 73.3(3) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
Ru1 C21 H21 127.6 . . ?
H29 O1 H30 108(3) . . ?
H32 O3 H31 104(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
C10 N4 N3 C8 -0.8(6) . . . . ?
C6 N4 N3 C8 -177.8(5) . . . . ?
C10 N4 N3 Ru1 168.5(4) . . . . ?
C6 N4 N3 Ru1 -8.5(7) . . . . ?
C2 N1 N2 C4 -0.4(6) . . . . ?
Ru1 N1 N2 C4 -172.2(4) . . . . ?
C2 N1 N2 C6 -175.3(5) . . . . ?
Ru1 N1 N2 C6 12.9(7) . . . . ?
N3 N4 C10 C9 0.8(6) . . . . ?
C6 N4 C10 C9 177.7(5) . . . . ?
N3 N4 C10 C11 -175.3(5) . . . . ?
C6 N4 C10 C11 1.7(9) . . . . ?
C25 C24 C23 C22 -2.4(8) . . . . ?
Ru1 C24 C23 C22 52.4(4) . . . . ?
C25 C24 C23 C26 172.8(5) . . . . ?
Ru1 C24 C23 C26 -132.4(5) . . . . ?
C25 C24 C23 Ru1 -54.8(5) . . . . ?
C23 C24 C25 C20 0.5(8) . . . . ?
Ru1 C24 C25 C20 -55.1(5) . . . . ?
C23 C24 C25 Ru1 55.5(5) . . . . ?
C24 C23 C22 C21 1.7(8) . . . . ?
C26 C23 C22 C21 -173.4(5) . . . . ?
Ru1 C23 C22 C21 54.4(5) . . . . ?
C24 C23 C22 Ru1 -52.8(4) . . . . ?
C26 C23 C22 Ru1 132.1(5) . . . . ?
C18 O2 C17 C16 5.1(9) . . . . ?
C18 O2 C17 C12 -176.3(6) . . . . ?
C13 C12 C17 O2 175.8(5) . . . . ?
C6 C12 C17 O2 5.0(8) . . . . ?
C13 C12 C17 C16 -5.6(9) . . . . ?
C6 C12 C17 C16 -176.4(6) . . . . ?
C24 C25 C20 C21 2.2(8) . . . . ?
Ru1 C25 C20 C21 -52.2(4) . . . . ?
C24 C25 C20 C19 -177.9(5) . . . . ?
Ru1 C25 C20 C19 127.7(5) . . . . ?
C24 C25 C20 Ru1 54.4(5) . . . . ?
N4 C10 C9 C8 -0.5(6) . . . . ?
C11 C10 C9 C8 175.2(6) . . . . ?
C4 N2 C6 N4 128.1(6) . . . . ?
N1 N2 C6 N4 -57.8(6) . . . . ?
C4 N2 C6 C12 -100.6(6) . . . . ?
N1 N2 C6 C12 73.5(6) . . . . ?
N3 N4 C6 N2 55.7(7) . . . . ?
C10 N4 C6 N2 -120.8(6) . . . . ?
N3 N4 C6 C12 -72.7(7) . . . . ?
C10 N4 C6 C12 110.8(6) . . . . ?
C13 C12 C6 N2 4.0(8) . . . . ?
C17 C12 C6 N2 174.7(5) . . . . ?
C13 C12 C6 N4 131.1(6) . . . . ?
C17 C12 C6 N4 -58.3(8) . . . . ?
C2 C3 C4 N2 -0.1(7) . . . . ?
C2 C3 C4 C5 179.5(6) . . . . ?
N1 N2 C4 C3 0.3(6) . . . . ?
C6 N2 C4 C3 175.0(5) . . . . ?
N1 N2 C4 C5 -179.3(5) . . . . ?
C6 N2 C4 C5 -4.7(9) . . . . ?
N4 N3 C8 C9 0.5(6) . . . . ?
Ru1 N3 C8 C9 -168.2(4) . . . . ?
N4 N3 C8 C7 -179.3(6) . . . . ?
Ru1 N3 C8 C7 12.0(9) . . . . ?
C10 C9 C8 N3 0.0(7) . . . . ?
C10 C9 C8 C7 179.8(6) . . . . ?
C17 C12 C13 C14 4.1(9) . . . . ?
C6 C12 C13 C14 174.8(6) . . . . ?
C24 C23 C26 C28 145.0(5) . . . . ?
C22 C23 C26 C28 -40.0(8) . . . . ?
Ru1 C23 C26 C28 52.5(8) . . . . ?
C24 C23 C26 C27 -93.1(6) . . . . ?
C22 C23 C26 C27 81.8(7) . . . . ?
Ru1 C23 C26 C27 174.3(5) . . . . ?
C16 C15 C14 C13 -2.2(12) . . . . ?
C12 C13 C14 C15 -0.2(11) . . . . ?
N2 N1 C2 C3 0.3(6) . . . . ?
Ru1 N1 C2 C3 171.5(4) . . . . ?
N2 N1 C2 C1 -178.4(6) . . . . ?
Ru1 N1 C2 C1 -7.2(9) . . . . ?
C4 C3 C2 N1 -0.2(7) . . . . ?
C4 C3 C2 C1 178.5(7) . . . . ?
O2 C17 C16 C15 -178.3(7) . . . . ?
C12 C17 C16 C15 3.2(10) . . . . ?
C14 C15 C16 C17 0.7(12) . . . . ?
C23 C22 C21 C20 1.0(8) . . . . ?
Ru1 C22 C21 C20 56.6(5) . . . . ?
C23 C22 C21 Ru1 -55.6(5) . . . . ?
C25 C20 C21 C22 -2.9(8) . . . . ?
C19 C20 C21 C22 177.2(5) . . . . ?
Ru1 C20 C21 C22 -55.8(5) . . . . ?
C25 C20 C21 Ru1 52.9(5) . . . . ?
C19 C20 C21 Ru1 -127.0(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
C5 H5B O3 0.96 2.32 3.007(13) 128.1 4_565
C5 H5C Cl2 0.96 2.85 3.623(7) 138.3 4_665
C7 H7A Cl2 0.96 2.81 3.679(7) 150.6 3_566
C7 H7B Cl1 0.96 2.73 3.478(7) 135.1 .
C1 H1A Cl1 0.96 2.75 3.400(7) 125.4 .
C1 H1B O3 0.96 2.27 3.102(13) 144.2 .
C11 H11B O2 0.96 2.40 3.106(7) 129.9 .
O1 H29 Cl2 0.84(2) 2.41(2) 3.242(6) 175(7) .
O1 H30 Cl2 0.83(2) 2.49(3) 3.314(6) 170(6) 3_566
O3 H32 O1 0.85(2) 1.86(6) 2.662(11) 157(15) 3_666
O3 H31 Cl1 0.851(8) 2.5562(14) 3.283(9) 144.1(7) 1_655
C5 H5B O3 0.96 2.32 3.007(13) 128.1 4_565
C5 H5C Cl2 0.96 2.85 3.623(7) 138.3 4_665
C7 H7A Cl2 0.96 2.81 3.679(7) 150.6 3_566
C7 H7B Cl1 0.96 2.73 3.478(7) 135.1 .
C1 H1A Cl1 0.96 2.75 3.400(7) 125.4 .
C1 H1B O3 0.96 2.27 3.102(13) 144.2 .
C11 H11B O2 0.96 2.40 3.106(7) 129.9 .
O1 H29 Cl2 0.84(2) 2.41(2) 3.242(6) 175(7) .
O1 H30 Cl2 0.83(2) 2.49(3) 3.314(6) 170(6) 3_566
O3 H32 O1 0.85(2) 1.86(6) 2.662(11) 157(15) 3_666
O3 H31 Cl1 0.851(8) 2.5562(14) 3.283(9) 144.1(7) 1_655

_refine_diff_density_max         2.615
_refine_diff_density_min         -2.159
_refine_diff_density_rms         0.138

_shelxl_version_number           2013-4

# start Validation Reply Form
_vrf_PLAT971_shelx               
;
PROBLEM: Check Calcd Residual Density  0.92A From     Ru1       1.86 eA-3  
RESPONSE: No real atom could be assigned to the electron density as the distance is less than 
one angstrom from ruthenium.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 'Diffusion followed by evaporation'
####################################################################### 
# 
# 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_SP002
_database_code_depnum_ccdc_archive 'CCDC 977270'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        Ru_ani_aq
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H38 N4 O2 Ru, 2(Cl O4)'
_chemical_formula_sum            'C28 H38 Cl2 N4 O10 Ru'
_chemical_formula_weight         762.59

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'

_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                   9.5546(4)
_cell_length_b                   10.6513(5)
_cell_length_c                   15.9201(7)
_cell_angle_alpha                86.556(4)
_cell_angle_beta                 87.525(3)
_cell_angle_gamma                88.928(4)
_cell_volume                     1615.53(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5437
_cell_measurement_theta_min      3.0301
_cell_measurement_theta_max      28.6577

_exptl_crystal_description       rod
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.711
_shelx_estimated_absorpt_T_min   0.784
_shelx_estimated_absorpt_T_max   0.859
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray'
_diffrn_measurement_device_type  'SuperNova, Single source at offset),Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12711
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.036
_diffrn_reflns_theta_max         28.721
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8361
_reflns_number_gt                6015
_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       'CrysAlis PRO (Agilent, 2012)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep-3 V2.02 (Farrugia,1997)'
_computing_publication_material  'Wingx V2013.3 (Farrugia,2013)'

_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)+(0.0433P)²+0.4413P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7299
_refine_ls_number_parameters     451
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1084
_refine_ls_wR_factor_gt          0.0972
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.063
_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 0.76787(2) 0.25960(2) 0.30781(2) 0.03534(9) Uani 1 1 d . . . . .
Cl2 Cl 0.08675(12) 0.18805(9) 0.56602(5) 0.0609(3) Uani 1 1 d . . . . .
Cl1 Cl 0.27337(11) 0.55683(11) 0.21923(9) 0.0779(3) Uani 1 1 d D . . . .
O2 O 0.7484(3) -0.0043(2) 0.04953(14) 0.0571(6) Uani 1 1 d . . . . .
N2 N 0.5627(3) 0.0388(2) 0.28966(15) 0.0379(6) Uani 1 1 d . . . . .
O1 O 0.8260(3) 0.1531(3) 0.41962(16) 0.0534(6) Uani 1 1 d D . . . .
O7 O 0.2027(3) 0.1037(3) 0.5816(2) 0.0800(9) Uani 1 1 d . . . . .
O10 O 0.0953(4) 0.2363(3) 0.48034(17) 0.0952(11) Uani 1 1 d . . . . .
O9 O 0.0898(5) 0.2861(3) 0.6207(2) 0.1130(14) Uani 1 1 d . . . . .
O8 O -0.0398(3) 0.1165(4) 0.5796(2) 0.1011(11) Uani 1 1 d . . . . .
N3 N 0.8598(2) 0.1039(2) 0.24792(15) 0.0357(5) Uani 1 1 d . . . . .
N1 N 0.5893(2) 0.1437(2) 0.33199(15) 0.0365(5) Uani 1 1 d . . . . .
N4 N 0.7856(2) 0.0048(2) 0.22257(15) 0.0360(5) Uani 1 1 d . . . . .
C6 C 0.6353(3) 0.0137(3) 0.21090(18) 0.0361(6) Uani 1 1 d . . . . .
H6 H 0.6071 -0.0706 0.1977 0.043 Uiso 1 1 calc R U . . .
C12 C 0.5897(3) 0.1018(3) 0.13747(19) 0.0385(7) Uani 1 1 d . . . . .
C9 C 1.0012(4) -0.0611(3) 0.2244(2) 0.0503(9) Uani 1 1 d . . . . .
H9 H 1.0820 -0.1105 0.2190 0.060 Uiso 1 1 calc R U . . .
C8 C 0.9939(3) 0.0619(3) 0.2491(2) 0.0428(7) Uani 1 1 d . . . . .
C4 C 0.4561(3) -0.0273(3) 0.3279(2) 0.0463(8) Uani 1 1 d . . . . .
C26 C 0.7980(4) 0.3764(3) 0.1041(2) 0.0490(8) Uani 1 1 d . . . . .
H26 H 0.7134 0.3319 0.0911 0.059 Uiso 1 1 calc R U . . .
C2 C 0.4966(3) 0.1406(3) 0.3982(2) 0.0449(7) Uani 1 1 d . . . . .
C3 C 0.4134(4) 0.0352(3) 0.3966(2) 0.0532(8) Uani 1 1 d . . . . .
H3 H 0.3417 0.0118 0.4354 0.064 Uiso 1 1 calc R U . . .
C17 C 0.6476(3) 0.0869(3) 0.0561(2) 0.0467(8) Uani 1 1 d . . . . .
C10 C 0.8694(4) -0.0962(3) 0.2095(2) 0.0470(8) Uani 1 1 d . . . . .
C13 C 0.4807(3) 0.1886(3) 0.1478(2) 0.0487(8) Uani 1 1 d . . . . .
H13 H 0.4382 0.1973 0.2008 0.058 Uiso 1 1 calc R U . . .
C23 C 0.7917(4) 0.3938(3) 0.1971(2) 0.0444(7) Uani 1 1 d . . . . .
C11 C 0.8196(5) -0.2207(3) 0.1856(3) 0.0716(13) Uani 1 1 d . . . . .
H11A H 0.7507 -0.2520 0.2269 0.107 Uiso 1 1 calc R U . . .
H11C H 0.8973 -0.2789 0.1831 0.107 Uiso 1 1 calc R U . . .
H11B H 0.7787 -0.2112 0.1315 0.107 Uiso 1 1 calc R U . . .
C16 C 0.6012(4) 0.1616(4) -0.0115(2) 0.0614(10) Uani 1 1 d . . . . .
H16 H 0.6413 0.1525 -0.0651 0.074 Uiso 1 1 calc R U . . .
C15 C 0.4964(4) 0.2487(4) 0.0003(3) 0.0704(12) Uani 1 1 d . . . . .
H15 H 0.4664 0.2990 -0.0455 0.084 Uiso 1 1 calc R U . . .
C24 C 0.9133(4) 0.3978(3) 0.2454(2) 0.0491(8) Uani 1 1 d . . . . .
H24 H 1.0012 0.3877 0.2189 0.070(12) Uiso 1 1 calc R . . . .
C1 C 0.4897(4) 0.2351(4) 0.4634(2) 0.0664(10) Uani 1 1 d . . . . .
H1A H 0.5829 0.2531 0.4791 0.100 Uiso 1 1 calc R U . . .
H1C H 0.4364 0.2023 0.5121 0.100 Uiso 1 1 calc R U . . .
H1B H 0.4455 0.3109 0.4412 0.100 Uiso 1 1 calc R U . . .
C7 C 1.1114(3) 0.1387(4) 0.2749(3) 0.0640(11) Uani 1 1 d . . . . .
H7A H 1.1273 0.2074 0.2339 0.096 Uiso 1 1 calc R U . . .
H7B H 1.1947 0.0872 0.2785 0.096 Uiso 1 1 calc R U . . .
H7C H 1.0881 0.1711 0.3288 0.096 Uiso 1 1 calc R U . . .
C5 C 0.4040(5) -0.1459(4) 0.2960(3) 0.0715(11) Uani 1 1 d . . . . .
H5A H 0.3760 -0.1303 0.2391 0.107 Uiso 1 1 calc R U . . .
H5B H 0.3253 -0.1750 0.3308 0.107 Uiso 1 1 calc R U . . .
H5C H 0.4773 -0.2088 0.2976 0.107 Uiso 1 1 calc R U . . .
C25 C 0.9040(4) 0.4164(3) 0.3309(2) 0.0558(9) Uani 1 1 d . . . . .
H25 H 0.9857 0.4142 0.3608 0.067 Uiso 1 1 calc R U . . .
C18 C 0.8144(5) -0.0211(5) -0.0312(2) 0.0790(13) Uani 1 1 d . . . . .
H18A H 0.7456 -0.0443 -0.0694 0.119 Uiso 1 1 calc R U . . .
H18C H 0.8847 -0.0864 -0.0264 0.119 Uiso 1 1 calc R U . . .
H18B H 0.8572 0.0560 -0.0522 0.119 Uiso 1 1 calc R U . . .
C28 C 0.9234(4) 0.3014(4) 0.0712(3) 0.0693(11) Uani 1 1 d . . . . .
H28A H 1.0076 0.3470 0.0778 0.104 Uiso 1 1 calc R U . . .
H28C H 0.9134 0.2883 0.0126 0.104 Uiso 1 1 calc R U . . .
H28B H 0.9285 0.2215 0.1023 0.104 Uiso 1 1 calc R U . . .
C14 C 0.4349(4) 0.2629(4) 0.0786(3) 0.0674(11) Uani 1 1 d . . . . .
H14 H 0.3629 0.3218 0.0856 0.081 Uiso 1 1 calc R U . . .
C21 C 0.6537(4) 0.4393(3) 0.3272(2) 0.0567(9) Uani 1 1 d . . . . .
H21 H 0.5670 0.4569 0.3531 0.068 Uiso 1 1 calc R U . . .
C27 C 0.7917(6) 0.5071(4) 0.0583(3) 0.0935(17) Uani 1 1 d . . . . .
H27A H 0.7110 0.5527 0.0791 0.140 Uiso 1 1 calc R U . . .
H27B H 0.7851 0.4984 -0.0010 0.140 Uiso 1 1 calc R U . . .
H27C H 0.8749 0.5521 0.0683 0.140 Uiso 1 1 calc R U . . .
C22 C 0.6620(4) 0.4132(3) 0.2400(2) 0.0512(9) Uani 1 1 d . . . . .
H22 H 0.5799 0.4091 0.2111 0.061 Uiso 1 1 calc R U . . .
C20 C 0.7749(4) 0.4385(3) 0.3741(2) 0.0575(9) Uani 1 1 d . . . . .
C19 C 0.7689(5) 0.4568(4) 0.4676(3) 0.0826(14) Uani 1 1 d . . . . .
H19A H 0.8201 0.5304 0.4783 0.124 Uiso 1 1 calc R U . . .
H19B H 0.8096 0.3846 0.4968 0.124 Uiso 1 1 calc R U . . .
H19C H 0.6730 0.4670 0.4870 0.124 Uiso 1 1 calc R U . . .
O4 O 0.2428(8) 0.4404(7) 0.1929(8) 0.170(5) Uani 0.768(14) 1 d D U P A 1
O5 O 0.2763(11) 0.5580(10) 0.3066(4) 0.186(5) Uani 0.768(14) 1 d D U P A 1
O6 O 0.1772(7) 0.6488(8) 0.1919(8) 0.188(5) Uani 0.768(14) 1 d D U P A 1
O4A O 0.1900(19) 0.528(3) 0.1517(9) 0.124(11) Uani 0.232(14) 1 d D U P A 2
O5A O 0.2878(18) 0.445(2) 0.2705(18) 0.145(13) Uani 0.232(14) 1 d D U P A 2
O6A O 0.1904(17) 0.6347(17) 0.2612(18) 0.105(9) Uani 0.232(14) 1 d D U P A 2
O3 O 0.4047(3) 0.5956(3) 0.1870(3) 0.1086(13) Uani 1 1 d D . . . .
H30 H 0.827(4) 0.0765(17) 0.419(3) 0.067(13) Uiso 1 1 d D . . . .
H29 H 0.893(3) 0.172(3) 0.444(2) 0.063(13) Uiso 1 1 d 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 2.120(2) . ?
Ru1 N1 2.133(2) . ?
Ru1 O1 2.141(2) . ?
Ru1 C22 2.165(3) . ?
Ru1 C25 2.194(3) . ?
Ru1 C24 2.206(3) . ?
Ru1 C23 2.209(3) . ?
Ru1 C21 2.217(3) . ?
Ru1 C20 2.237(3) . ?
Cl2 O9 1.401(3) . ?
Cl2 O10 1.428(3) . ?
Cl2 O7 1.434(3) . ?
Cl2 O8 1.443(3) . ?
Cl1 O6A 1.326(9) . ?
Cl1 O4 1.373(5) . ?
Cl1 O5 1.392(6) . ?
Cl1 O6 1.394(6) . ?
Cl1 O3 1.395(3) . ?
Cl1 O5A 1.413(10) . ?
Cl1 O4A 1.418(9) . ?
O2 C17 1.360(4) . ?
O2 C18 1.427(4) . ?
N2 C4 1.351(4) . ?
N2 N1 1.373(3) . ?
N2 C6 1.443(4) . ?
O1 H30 0.817(17) . ?
O1 H29 0.794(17) . ?
N3 C8 1.350(4) . ?
N3 N4 1.373(3) . ?
N1 C2 1.347(4) . ?
N4 C10 1.350(4) . ?
N4 C6 1.456(4) . ?
C6 C12 1.528(4) . ?
C6 H6 0.9800 . ?
C12 C13 1.391(4) . ?
C12 C17 1.403(4) . ?
C9 C10 1.355(5) . ?
C9 C8 1.390(4) . ?
C9 H9 0.9300 . ?
C8 C7 1.488(5) . ?
C4 C3 1.358(5) . ?
C4 C5 1.491(5) . ?
C26 C23 1.501(4) . ?
C26 C28 1.519(5) . ?
C26 C27 1.533(5) . ?
C26 H26 0.9800 . ?
C2 C3 1.390(5) . ?
C2 C1 1.487(5) . ?
C3 H3 0.9300 . ?
C17 C16 1.383(5) . ?
C10 C11 1.493(5) . ?
C13 C14 1.399(5) . ?
C13 H13 0.9300 . ?
C23 C22 1.407(5) . ?
C23 C24 1.424(4) . ?
C11 H11A 0.9600 . ?
C11 H11C 0.9600 . ?
C11 H11B 0.9600 . ?
C16 C15 1.367(5) . ?
C16 H16 0.9300 . ?
C15 C14 1.370(6) . ?
C15 H15 0.9300 . ?
C24 C25 1.387(5) . ?
C24 H24 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1B 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C25 C20 1.409(5) . ?
C25 H25 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18C 0.9600 . ?
C18 H18B 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28C 0.9600 . ?
C28 H28B 0.9600 . ?
C14 H14 0.9300 . ?
C21 C20 1.405(5) . ?
C21 C22 1.430(5) . ?
C21 H21 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C22 H22 0.9300 . ?
C20 C19 1.510(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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
N3 Ru1 N1 85.82(9) . . ?
N3 Ru1 O1 82.81(9) . . ?
N1 Ru1 O1 78.86(10) . . ?
N3 Ru1 C22 123.03(12) . . ?
N1 Ru1 C22 96.94(11) . . ?
O1 Ru1 C22 153.71(12) . . ?
N3 Ru1 C25 117.69(12) . . ?
N1 Ru1 C25 154.32(12) . . ?
O1 Ru1 C25 93.23(13) . . ?
C22 Ru1 C25 79.33(14) . . ?
N3 Ru1 C24 94.55(11) . . ?
N1 Ru1 C24 160.90(11) . . ?
O1 Ru1 C24 120.17(12) . . ?
C22 Ru1 C24 66.88(13) . . ?
C25 Ru1 C24 36.74(13) . . ?
N3 Ru1 C23 95.58(11) . . ?
N1 Ru1 C23 123.28(11) . . ?
O1 Ru1 C23 157.73(12) . . ?
C22 Ru1 C23 37.53(12) . . ?
C25 Ru1 C23 67.75(13) . . ?
C24 Ru1 C23 37.64(12) . . ?
N3 Ru1 C21 161.09(12) . . ?
N1 Ru1 C21 95.31(12) . . ?
O1 Ru1 C21 115.96(12) . . ?
C22 Ru1 C21 38.07(12) . . ?
C25 Ru1 C21 66.02(14) . . ?
C24 Ru1 C21 78.29(14) . . ?
C23 Ru1 C21 68.02(13) . . ?
N3 Ru1 C20 153.82(13) . . ?
N1 Ru1 C20 117.92(13) . . ?
O1 Ru1 C20 90.77(12) . . ?
C22 Ru1 C20 68.06(14) . . ?
C25 Ru1 C20 37.08(14) . . ?
C24 Ru1 C20 66.84(14) . . ?
C23 Ru1 C20 80.89(13) . . ?
C21 Ru1 C20 36.77(13) . . ?
O9 Cl2 O10 110.6(2) . . ?
O9 Cl2 O7 109.2(2) . . ?
O10 Cl2 O7 109.5(2) . . ?
O9 Cl2 O8 111.4(3) . . ?
O10 Cl2 O8 108.6(2) . . ?
O7 Cl2 O8 107.5(2) . . ?
O4 Cl1 O5 112.4(5) . . ?
O4 Cl1 O6 112.1(5) . . ?
O5 Cl1 O6 107.8(5) . . ?
O6A Cl1 O3 120.4(7) . . ?
O4 Cl1 O3 110.9(3) . . ?
O5 Cl1 O3 106.9(4) . . ?
O6 Cl1 O3 106.5(4) . . ?
O6A Cl1 O5A 107.5(15) . . ?
O3 Cl1 O5A 109.8(7) . . ?
O6A Cl1 O4A 102.4(13) . . ?
O3 Cl1 O4A 109.0(7) . . ?
O5A Cl1 O4A 106.7(9) . . ?
C17 O2 C18 118.3(3) . . ?
C4 N2 N1 111.2(3) . . ?
C4 N2 C6 126.9(3) . . ?
N1 N2 C6 121.7(2) . . ?
Ru1 O1 H30 118(3) . . ?
Ru1 O1 H29 120(3) . . ?
H30 O1 H29 107(3) . . ?
C8 N3 N4 104.9(2) . . ?
C8 N3 Ru1 128.4(2) . . ?
N4 N3 Ru1 124.08(17) . . ?
C2 N1 N2 105.2(2) . . ?
C2 N1 Ru1 129.0(2) . . ?
N2 N1 Ru1 124.67(19) . . ?
C10 N4 N3 111.6(2) . . ?
C10 N4 C6 126.4(3) . . ?
N3 N4 C6 122.0(2) . . ?
N2 C6 N4 109.8(2) . . ?
N2 C6 C12 113.1(2) . . ?
N4 C6 C12 115.7(3) . . ?
N2 C6 H6 105.8 . . ?
N4 C6 H6 105.8 . . ?
C12 C6 H6 105.8 . . ?
C13 C12 C17 118.6(3) . . ?
C13 C12 C6 121.1(3) . . ?
C17 C12 C6 119.9(3) . . ?
C10 C9 C8 107.8(3) . . ?
C10 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
N3 C8 C9 109.4(3) . . ?
N3 C8 C7 123.3(3) . . ?
C9 C8 C7 127.2(3) . . ?
N2 C4 C3 106.6(3) . . ?
N2 C4 C5 123.2(3) . . ?
C3 C4 C5 130.2(4) . . ?
C23 C26 C28 115.7(3) . . ?
C23 C26 C27 107.8(3) . . ?
C28 C26 C27 110.5(3) . . ?
C23 C26 H26 107.5 . . ?
C28 C26 H26 107.5 . . ?
C27 C26 H26 107.5 . . ?
N1 C2 C3 109.5(3) . . ?
N1 C2 C1 124.1(3) . . ?
C3 C2 C1 126.4(3) . . ?
C4 C3 C2 107.4(3) . . ?
C4 C3 H3 126.3 . . ?
C2 C3 H3 126.3 . . ?
O2 C17 C16 123.9(3) . . ?
O2 C17 C12 115.8(3) . . ?
C16 C17 C12 120.3(3) . . ?
N4 C10 C9 106.3(3) . . ?
N4 C10 C11 124.7(3) . . ?
C9 C10 C11 129.0(3) . . ?
C12 C13 C14 120.1(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C22 C23 C24 116.6(3) . . ?
C22 C23 C26 120.3(3) . . ?
C24 C23 C26 123.0(3) . . ?
C22 C23 Ru1 69.54(19) . . ?
C24 C23 Ru1 71.08(19) . . ?
C26 C23 Ru1 132.3(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11C C11 H11B 109.5 . . ?
C15 C16 C17 120.1(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C25 C24 C23 121.6(3) . . ?
C25 C24 Ru1 71.2(2) . . ?
C23 C24 Ru1 71.28(19) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
Ru1 C24 H24 131.3 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1C C1 H1B 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C24 C25 C20 122.1(3) . . ?
C24 C25 Ru1 72.10(19) . . ?
C20 C25 Ru1 73.1(2) . . ?
C24 C25 H25 118.9 . . ?
C20 C25 H25 118.9 . . ?
Ru1 C25 H25 128.2 . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18C C18 H18B 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28C C28 H28B 109.5 . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C20 C21 C22 120.7(3) . . ?
C20 C21 Ru1 72.40(19) . . ?
C22 C21 Ru1 69.00(17) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
Ru1 C21 H21 131.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C22 C21 121.5(3) . . ?
C23 C22 Ru1 72.93(18) . . ?
C21 C22 Ru1 72.93(18) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
Ru1 C22 H22 126.9 . . ?
C21 C20 C25 117.3(3) . . ?
C21 C20 C19 122.1(4) . . ?
C25 C20 C19 120.6(4) . . ?
C21 C20 Ru1 70.83(18) . . ?
C25 C20 Ru1 69.81(19) . . ?
C19 C20 Ru1 128.9(3) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N2 N1 C2 0.4(3) . . . . ?
C6 N2 N1 C2 175.7(2) . . . . ?
C4 N2 N1 Ru1 169.32(19) . . . . ?
C6 N2 N1 Ru1 -15.4(3) . . . . ?
C8 N3 N4 C10 0.8(3) . . . . ?
Ru1 N3 N4 C10 -162.0(2) . . . . ?
C8 N3 N4 C6 -178.1(3) . . . . ?
Ru1 N3 N4 C6 19.1(3) . . . . ?
C4 N2 C6 N4 -126.5(3) . . . . ?
N1 N2 C6 N4 59.1(3) . . . . ?
C4 N2 C6 C12 102.6(3) . . . . ?
N1 N2 C6 C12 -71.9(3) . . . . ?
C10 N4 C6 N2 119.6(3) . . . . ?
N3 N4 C6 N2 -61.5(3) . . . . ?
C10 N4 C6 C12 -110.9(3) . . . . ?
N3 N4 C6 C12 68.0(3) . . . . ?
N2 C6 C12 C13 -4.8(4) . . . . ?
N4 C6 C12 C13 -132.7(3) . . . . ?
N2 C6 C12 C17 -178.1(3) . . . . ?
N4 C6 C12 C17 54.0(4) . . . . ?
N4 N3 C8 C9 0.2(3) . . . . ?
Ru1 N3 C8 C9 162.0(2) . . . . ?
N4 N3 C8 C7 -178.7(3) . . . . ?
Ru1 N3 C8 C7 -16.9(5) . . . . ?
C10 C9 C8 N3 -1.2(4) . . . . ?
C10 C9 C8 C7 177.7(3) . . . . ?
N1 N2 C4 C3 -0.4(3) . . . . ?
C6 N2 C4 C3 -175.4(3) . . . . ?
N1 N2 C4 C5 -180.0(3) . . . . ?
C6 N2 C4 C5 5.1(5) . . . . ?
N2 N1 C2 C3 -0.2(3) . . . . ?
Ru1 N1 C2 C3 -168.5(2) . . . . ?
N2 N1 C2 C1 178.2(3) . . . . ?
Ru1 N1 C2 C1 9.9(5) . . . . ?
N2 C4 C3 C2 0.3(4) . . . . ?
C5 C4 C3 C2 179.8(3) . . . . ?
N1 C2 C3 C4 0.0(4) . . . . ?
C1 C2 C3 C4 -178.4(3) . . . . ?
C18 O2 C17 C16 2.6(5) . . . . ?
C18 O2 C17 C12 -178.0(3) . . . . ?
C13 C12 C17 O2 -176.4(3) . . . . ?
C6 C12 C17 O2 -3.0(4) . . . . ?
C13 C12 C17 C16 2.9(5) . . . . ?
C6 C12 C17 C16 176.4(3) . . . . ?
N3 N4 C10 C9 -1.6(4) . . . . ?
C6 N4 C10 C9 177.3(3) . . . . ?
N3 N4 C10 C11 176.9(3) . . . . ?
C6 N4 C10 C11 -4.2(5) . . . . ?
C8 C9 C10 N4 1.7(4) . . . . ?
C8 C9 C10 C11 -176.7(4) . . . . ?
C17 C12 C13 C14 -2.7(5) . . . . ?
C6 C12 C13 C14 -176.1(3) . . . . ?
C28 C26 C23 C22 -153.9(3) . . . . ?
C27 C26 C23 C22 81.9(4) . . . . ?
C28 C26 C23 C24 29.2(4) . . . . ?
C27 C26 C23 C24 -95.0(4) . . . . ?
C28 C26 C23 Ru1 -64.7(4) . . . . ?
C27 C26 C23 Ru1 171.0(3) . . . . ?
O2 C17 C16 C15 178.0(4) . . . . ?
C12 C17 C16 C15 -1.3(6) . . . . ?
C17 C16 C15 C14 -0.6(6) . . . . ?
C22 C23 C24 C25 1.8(5) . . . . ?
C26 C23 C24 C25 178.7(3) . . . . ?
Ru1 C23 C24 C25 -52.5(3) . . . . ?
C22 C23 C24 Ru1 54.2(3) . . . . ?
C26 C23 C24 Ru1 -128.8(3) . . . . ?
C23 C24 C25 C20 -3.2(5) . . . . ?
Ru1 C24 C25 C20 -55.7(3) . . . . ?
C23 C24 C25 Ru1 52.5(3) . . . . ?
C16 C15 C14 C13 0.8(7) . . . . ?
C12 C13 C14 C15 0.9(6) . . . . ?
C24 C23 C22 C21 1.8(5) . . . . ?
C26 C23 C22 C21 -175.3(3) . . . . ?
Ru1 C23 C22 C21 56.8(3) . . . . ?
C24 C23 C22 Ru1 -55.0(3) . . . . ?
C26 C23 C22 Ru1 127.9(3) . . . . ?
C20 C21 C22 C23 -4.0(5) . . . . ?
Ru1 C21 C22 C23 -56.8(3) . . . . ?
C20 C21 C22 Ru1 52.8(3) . . . . ?
C22 C21 C20 C25 2.6(5) . . . . ?
Ru1 C21 C20 C25 53.8(3) . . . . ?
C22 C21 C20 C19 -175.7(3) . . . . ?
Ru1 C21 C20 C19 -124.5(3) . . . . ?
C22 C21 C20 Ru1 -51.2(3) . . . . ?
C24 C25 C20 C21 0.9(5) . . . . ?
Ru1 C25 C20 C21 -54.3(3) . . . . ?
C24 C25 C20 C19 179.3(3) . . . . ?
Ru1 C25 C20 C19 124.0(3) . . . . ?
C24 C25 C20 Ru1 55.3(3) . . . . ?

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
C11 H11B O2 0.96 2.51 3.152(5) 124.2 .
C1 H1C O7 0.96 2.66 3.522(5) 150.4 .
C7 H7C O10 0.96 2.56 3.488(5) 164.0 1_655
O1 H30 Cl2 0.817(17) 2.92(2) 3.709(3) 163(3) 2_656
O1 H30 O7 0.817(17) 1.946(18) 2.755(4) 171(4) 2_656
O1 H29 Cl2 0.794(17) 2.76(2) 3.524(3) 162(4) 1_655
O1 H29 O10 0.794(17) 2.178(19) 2.957(4) 167(4) 1_655
O1 H29 O8 0.794(17) 2.32(3) 2.903(4) 130(3) 1_655
C11 H11B O2 0.96 2.51 3.152(5) 124.2 .
C1 H1C O7 0.96 2.66 3.522(5) 150.4 .
C7 H7C O10 0.96 2.56 3.488(5) 164.0 1_655
O1 H30 Cl2 0.817(17) 2.92(2) 3.709(3) 163(3) 2_656
O1 H30 O7 0.817(17) 1.946(18) 2.755(4) 171(4) 2_656
O1 H29 Cl2 0.794(17) 2.76(2) 3.524(3) 162(4) 1_655
O1 H29 O10 0.794(17) 2.178(19) 2.957(4) 167(4) 1_655
O1 H29 O8 0.794(17) 2.32(3) 2.903(4) 130(3) 1_655

_refine_diff_density_max         0.557
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.072

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 'diffusion followed by slow evaporation'
####################################################################### 
# 
# 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_SP003
_database_code_depnum_ccdc_archive 'CCDC 977271'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        Ru-Thioani_aq
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H37 N4 O Ru S, F6 P, N O3'
_chemical_formula_sum            'C28 H38 F6 N5 O4 P Ru S'
_chemical_formula_weight         786.73

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   10.3255(8)
_cell_length_b                   10.5283(9)
_cell_length_c                   15.1940(12)
_cell_angle_alpha                93.340(2)
_cell_angle_beta                 93.375(2)
_cell_angle_gamma                95.141(2)
_cell_volume                     1638.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9238
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.84

_exptl_crystal_description       Rod
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_F_000             804
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.667
_shelx_estimated_absorpt_T_min   0.805
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55956
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.294
_diffrn_reflns_theta_max         28.394
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8223
_reflns_number_gt                6526
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep-3 V2.02 (Farrugia,1997)'
_computing_publication_material  'Wingx V2013.3 (Farrugia,2013)'

_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)+(0.0584P)²+3.9028P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8170
_refine_ls_number_parameters     431
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1398
_refine_ls_wR_factor_gt          0.1221
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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 0.78832(3) 0.22632(3) 0.32056(2) 0.02941(10) Uani 1 1 d . . . . .
S1 S 0.81195(14) 0.52289(15) 0.04370(9) 0.0661(4) Uani 1 1 d . . . . .
P1 P 0.27329(13) 0.95148(15) 0.24185(10) 0.0606(3) Uani 1 1 d . . . . .
N1 N 0.6321(3) 0.3429(3) 0.34013(19) 0.0311(6) Uani 1 1 d . . . . .
N4 N 0.8184(3) 0.4912(3) 0.2429(2) 0.0365(7) Uani 1 1 d . . . . .
N2 N 0.6094(3) 0.4476(3) 0.2951(2) 0.0351(7) Uani 1 1 d . . . . .
N3 N 0.8833(3) 0.3889(3) 0.2662(2) 0.0322(6) Uani 1 1 d . . . . .
C6 C 0.6805(4) 0.4783(4) 0.2187(2) 0.0373(8) Uani 1 1 d . . . . .
H6 H 0.6590 0.5640 0.2046 0.045 Uiso 1 1 calc R U . . .
C26 C 0.8061(5) 0.1062(4) 0.1057(3) 0.0458(10) Uani 1 1 d . . . . .
H26 H 0.7272 0.1426 0.0838 0.055 Uiso 1 1 calc R U . . .
C3 C 0.4647(4) 0.4377(4) 0.3925(3) 0.0469(10) Uani 1 1 d . . . . .
H3 H 0.3956 0.4548 0.4265 0.056 Uiso 1 1 calc R U . . .
F6 F 0.3647(5) 0.9118(6) 0.3199(3) 0.1260(17) Uani 1 1 d . . . . .
C2 C 0.5431(4) 0.3383(4) 0.4013(3) 0.0397(8) Uani 1 1 d . . . . .
F4 F 0.1675(5) 0.9680(9) 0.3056(3) 0.191(4) Uani 1 1 d . . . . .
C4 C 0.5078(4) 0.5057(4) 0.3249(3) 0.0428(9) Uani 1 1 d . . . . .
C25 C 0.6694(4) 0.0430(4) 0.3304(3) 0.0405(9) Uani 1 1 d . . . . .
H25 H 0.5881 0.0245 0.3523 0.049 Uiso 1 1 calc R U . . .
C9 C 1.0217(5) 0.5647(4) 0.2706(3) 0.0524(11) Uani 1 1 d . . . . .
H9 H 1.0989 0.6181 0.2773 0.063 Uiso 1 1 calc R U . . .
C23 C 0.7988(4) 0.0916(3) 0.2035(2) 0.0352(8) Uani 1 1 d . . . . .
C12 C 0.6314(4) 0.3905(4) 0.1375(3) 0.0404(9) Uani 1 1 d . . . . .
C20 C 0.7816(4) 0.0434(3) 0.3865(3) 0.0397(9) Uani 1 1 d . . . . .
C1 C 0.5346(5) 0.2430(5) 0.4698(3) 0.0561(12) Uani 1 1 d . . . . .
H1A H 0.4961 0.1623 0.4433 0.084 Uiso 1 1 calc R U . . .
H1B H 0.4819 0.2720 0.5155 0.084 Uiso 1 1 calc R U . . .
H1C H 0.6205 0.2331 0.4947 0.084 Uiso 1 1 calc R U . . .
F2 F 0.3821(5) 0.9398(6) 0.1769(4) 0.153(2) Uani 1 1 d . . . . .
C24 C 0.6776(4) 0.0701(4) 0.2407(3) 0.0368(8) Uani 1 1 d . . . . .
H24 H 0.6014 0.0739 0.2055 0.044 Uiso 1 1 calc R U . . .
C17 C 0.6820(4) 0.4074(5) 0.0547(3) 0.0477(10) Uani 1 1 d . . . . .
C5 C 0.4628(6) 0.6227(5) 0.2867(4) 0.0672(15) Uani 1 1 d . . . . .
H5A H 0.5344 0.6879 0.2889 0.101 Uiso 1 1 calc R U . . .
H5B H 0.3945 0.6527 0.3203 0.101 Uiso 1 1 calc R U . . .
H5C H 0.4307 0.6029 0.2265 0.101 Uiso 1 1 calc R U . . .
F1 F 0.1840(7) 0.9984(9) 0.1693(3) 0.212(4) Uani 1 1 d . . . . .
C8 C 1.0080(4) 0.4339(4) 0.2820(3) 0.0404(9) Uani 1 1 d . . . . .
C13 C 0.5251(4) 0.3026(5) 0.1427(3) 0.0478(10) Uani 1 1 d . . . . .
H13 H 0.4900 0.2924 0.1971 0.057 Uiso 1 1 calc R U . . .
C10 C 0.9011(5) 0.5997(4) 0.2477(3) 0.0498(10) Uani 1 1 d . . . . .
C19 C 0.7769(6) 0.0216(4) 0.4834(3) 0.0564(12) Uani 1 1 d . . . . .
H19A H 0.6885 0.0205 0.4999 0.085 Uiso 1 1 calc R U . . .
H19B H 0.8295 0.0892 0.5173 0.085 Uiso 1 1 calc R U . . .
H19C H 0.8096 -0.0588 0.4948 0.085 Uiso 1 1 calc R U . . .
C28 C 0.9226(5) 0.1892(5) 0.0804(3) 0.0591(12) Uani 1 1 d . . . . .
H28A H 0.9247 0.2721 0.1105 0.089 Uiso 1 1 calc R U . . .
H28B H 0.9167 0.1976 0.0177 0.089 Uiso 1 1 calc R U . . .
H28C H 1.0007 0.1509 0.0967 0.089 Uiso 1 1 calc R U . . .
C27 C 0.8071(7) -0.0273(6) 0.0611(3) 0.0808(19) Uani 1 1 d . . . . .
H27A H 0.8155 -0.0210 -0.0011 0.121 Uiso 1 1 calc R U . . .
H27B H 0.7272 -0.0772 0.0704 0.121 Uiso 1 1 calc R U . . .
H27C H 0.8793 -0.0677 0.0860 0.121 Uiso 1 1 calc R U . . .
C16 C 0.6257(5) 0.3297(6) -0.0187(3) 0.0643(14) Uani 1 1 d . . . . .
H16 H 0.6593 0.3384 -0.0737 0.077 Uiso 1 1 calc R U . . .
C22 C 0.9116(4) 0.0894(4) 0.2607(3) 0.0391(8) Uani 1 1 d . . . . .
H22 H 0.9933 0.1023 0.2383 0.047 Uiso 1 1 calc R U . . .
C11 C 0.8617(7) 0.7286(5) 0.2296(4) 0.0740(16) Uani 1 1 d . . . . .
H11A H 0.8052 0.7228 0.1768 0.111 Uiso 1 1 calc R U . . .
H11B H 0.9379 0.7852 0.2220 0.111 Uiso 1 1 calc R U . . .
H11C H 0.8167 0.7611 0.2784 0.111 Uiso 1 1 calc R U . . .
C7 C 1.1148(4) 0.3541(5) 0.3053(4) 0.0588(12) Uani 1 1 d . . . . .
H7A H 1.0852 0.2926 0.3457 0.088 Uiso 1 1 calc R U . . .
H7B H 1.1881 0.4077 0.3326 0.088 Uiso 1 1 calc R U . . .
H7C H 1.1402 0.3104 0.2527 0.088 Uiso 1 1 calc R U . . .
F3 F 0.3391(9) 1.0874(5) 0.2672(6) 0.205(4) Uani 1 1 d . . . . .
F5 F 0.2312(6) 0.8085(6) 0.2151(5) 0.177(3) Uani 1 1 d . . . . .
C14 C 0.4689(5) 0.2293(6) 0.0694(3) 0.0630(14) Uani 1 1 d . . . . .
H14 H 0.3959 0.1722 0.0742 0.076 Uiso 1 1 calc R U . . .
C15 C 0.5226(6) 0.2421(6) -0.0103(3) 0.0717(16) Uani 1 1 d . . . . .
H15 H 0.4883 0.1902 -0.0593 0.086 Uiso 1 1 calc R U . . .
C18 C 0.8083(8) 0.5405(10) -0.0721(4) 0.121(3) Uani 1 1 d . . . . .
H18A H 0.8380 0.4661 -0.1012 0.182 Uiso 1 1 calc R U . . .
H18B H 0.8642 0.6147 -0.0838 0.182 Uiso 1 1 calc R U . . .
H18C H 0.7208 0.5503 -0.0939 0.182 Uiso 1 1 calc R U . . .
C21 C 0.9029(4) 0.0684(4) 0.3501(3) 0.0402(9) Uani 1 1 d . . . . .
H21 H 0.9789 0.0709 0.3864 0.048 Uiso 1 1 calc R U . . .
O1 O 0.8540(3) 0.3238(3) 0.44365(19) 0.0404(6) Uani 1 1 d D . . . .
N5 N 0.8397(5) 0.6749(4) 0.4577(3) 0.0585(10) Uani 1 1 d . . . . .
O2 O 0.7409(4) 0.6985(6) 0.4173(3) 0.0997(16) Uani 1 1 d . . . . .
O3 O 0.8499(8) 0.5686(4) 0.4860(4) 0.133(2) Uani 1 1 d . . . . .
O4 O 0.9318(4) 0.7576(4) 0.4735(3) 0.0738(11) Uani 1 1 d . . . . .
H30 H 0.847(5) 0.403(2) 0.445(4) 0.065(16) Uiso 1 1 d D . . . .
H29 H 0.929(3) 0.317(5) 0.467(4) 0.09(2) Uiso 1 1 d 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 O1 2.125(3) . ?
Ru1 N3 2.129(3) . ?
Ru1 N1 2.137(3) . ?
Ru1 C21 2.178(4) . ?
Ru1 C24 2.180(4) . ?
Ru1 C22 2.199(4) . ?
Ru1 C25 2.211(4) . ?
Ru1 C20 2.219(4) . ?
Ru1 C23 2.223(4) . ?
S1 C17 1.751(5) . ?
S1 C18 1.779(6) . ?
P1 F4 1.517(4) . ?
P1 F1 1.528(5) . ?
P1 F3 1.546(6) . ?
P1 F2 1.547(4) . ?
P1 F5 1.552(6) . ?
P1 F6 1.571(5) . ?
N1 C2 1.345(5) . ?
N1 N2 1.361(4) . ?
N4 C10 1.359(5) . ?
N4 N3 1.371(4) . ?
N4 C6 1.442(5) . ?
N2 C4 1.348(5) . ?
N2 C6 1.447(5) . ?
N3 C8 1.334(5) . ?
C6 C12 1.530(6) . ?
C6 H6 0.9800 . ?
C26 C28 1.504(6) . ?
C26 C23 1.509(5) . ?
C26 C27 1.525(7) . ?
C26 H26 0.9800 . ?
C3 C4 1.359(6) . ?
C3 C2 1.387(6) . ?
C3 H3 0.9300 . ?
C2 C1 1.488(6) . ?
C4 C5 1.491(6) . ?
C25 C20 1.397(6) . ?
C25 C24 1.415(6) . ?
C25 H25 0.9300 . ?
C9 C10 1.362(7) . ?
C9 C8 1.394(6) . ?
C9 H9 0.9300 . ?
C23 C24 1.408(5) . ?
C23 C22 1.414(5) . ?
C12 C13 1.380(6) . ?
C12 C17 1.405(6) . ?
C20 C21 1.409(6) . ?
C20 C19 1.506(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C24 H24 0.9300 . ?
C17 C16 1.409(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C8 C7 1.484(6) . ?
C13 C14 1.384(6) . ?
C13 H13 0.9300 . ?
C10 C11 1.488(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C16 C15 1.362(8) . ?
C16 H16 0.9300 . ?
C22 C21 1.395(6) . ?
C22 H22 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C14 C15 1.369(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 H21 0.9300 . ?
O1 H30 0.844(19) . ?
O1 H29 0.840(19) . ?
N5 O2 1.212(6) . ?
N5 O3 1.233(6) . ?
N5 O4 1.234(6) . ?

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
O1 Ru1 N3 84.02(12) . . ?
O1 Ru1 N1 79.72(11) . . ?
N3 Ru1 N1 85.63(11) . . ?
O1 Ru1 C21 90.82(13) . . ?
N3 Ru1 C21 118.11(14) . . ?
N1 Ru1 C21 153.59(14) . . ?
O1 Ru1 C24 152.36(13) . . ?
N3 Ru1 C24 123.43(13) . . ?
N1 Ru1 C24 97.75(13) . . ?
C21 Ru1 C24 79.31(15) . . ?
O1 Ru1 C22 118.62(13) . . ?
N3 Ru1 C22 94.91(14) . . ?
N1 Ru1 C22 161.64(13) . . ?
C21 Ru1 C22 37.17(15) . . ?
C24 Ru1 C22 66.66(15) . . ?
O1 Ru1 C25 114.85(14) . . ?
N3 Ru1 C25 161.00(14) . . ?
N1 Ru1 C25 95.22(14) . . ?
C21 Ru1 C25 66.34(16) . . ?
C24 Ru1 C25 37.60(15) . . ?
C22 Ru1 C25 78.39(15) . . ?
O1 Ru1 C20 88.89(13) . . ?
N3 Ru1 C20 154.51(15) . . ?
N1 Ru1 C20 117.18(14) . . ?
C21 Ru1 C20 37.35(16) . . ?
C24 Ru1 C20 67.60(15) . . ?
C22 Ru1 C20 67.22(15) . . ?
C25 Ru1 C20 36.76(16) . . ?
O1 Ru1 C23 155.92(13) . . ?
N3 Ru1 C23 96.39(13) . . ?
N1 Ru1 C23 124.36(13) . . ?
C21 Ru1 C23 67.66(15) . . ?
C24 Ru1 C23 37.29(14) . . ?
C22 Ru1 C23 37.30(14) . . ?
C25 Ru1 C23 67.46(14) . . ?
C20 Ru1 C23 80.43(14) . . ?
C17 S1 C18 103.3(3) . . ?
F4 P1 F1 88.7(3) . . ?
F4 P1 F3 92.2(5) . . ?
F1 P1 F3 92.7(5) . . ?
F4 P1 F2 178.0(4) . . ?
F1 P1 F2 90.7(4) . . ?
F3 P1 F2 85.9(4) . . ?
F4 P1 F5 95.7(5) . . ?
F1 P1 F5 93.3(5) . . ?
F3 P1 F5 170.2(4) . . ?
F2 P1 F5 86.2(4) . . ?
F4 P1 F6 89.5(3) . . ?
F1 P1 F6 176.3(4) . . ?
F3 P1 F6 84.2(4) . . ?
F2 P1 F6 91.1(3) . . ?
F5 P1 F6 90.1(4) . . ?
C2 N1 N2 104.9(3) . . ?
C2 N1 Ru1 129.6(3) . . ?
N2 N1 Ru1 125.3(2) . . ?
C10 N4 N3 110.7(3) . . ?
C10 N4 C6 127.4(4) . . ?
N3 N4 C6 121.9(3) . . ?
C4 N2 N1 111.9(3) . . ?
C4 N2 C6 126.7(3) . . ?
N1 N2 C6 121.0(3) . . ?
C8 N3 N4 105.9(3) . . ?
C8 N3 Ru1 126.3(3) . . ?
N4 N3 Ru1 122.3(2) . . ?
N4 C6 N2 109.4(3) . . ?
N4 C6 C12 117.9(3) . . ?
N2 C6 C12 111.6(3) . . ?
N4 C6 H6 105.6 . . ?
N2 C6 H6 105.6 . . ?
C12 C6 H6 105.6 . . ?
C28 C26 C23 115.0(4) . . ?
C28 C26 C27 109.2(4) . . ?
C23 C26 C27 107.4(4) . . ?
C28 C26 H26 108.4 . . ?
C23 C26 H26 108.4 . . ?
C27 C26 H26 108.4 . . ?
C4 C3 C2 107.3(4) . . ?
C4 C3 H3 126.4 . . ?
C2 C3 H3 126.4 . . ?
N1 C2 C3 109.8(4) . . ?
N1 C2 C1 124.4(4) . . ?
C3 C2 C1 125.8(4) . . ?
N2 C4 C3 106.1(4) . . ?
N2 C4 C5 122.6(4) . . ?
C3 C4 C5 131.2(4) . . ?
C20 C25 C24 121.0(4) . . ?
C20 C25 Ru1 72.0(2) . . ?
C24 C25 Ru1 70.0(2) . . ?
C20 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
Ru1 C25 H25 131.4 . . ?
C10 C9 C8 107.2(4) . . ?
C10 C9 H9 126.4 . . ?
C8 C9 H9 126.4 . . ?
C24 C23 C22 116.9(3) . . ?
C24 C23 C26 120.7(4) . . ?
C22 C23 C26 122.2(4) . . ?
C24 C23 Ru1 69.7(2) . . ?
C22 C23 Ru1 70.4(2) . . ?
C26 C23 Ru1 134.5(3) . . ?
C13 C12 C17 118.6(4) . . ?
C13 C12 C6 119.6(4) . . ?
C17 C12 C6 121.3(4) . . ?
C25 C20 C21 117.7(4) . . ?
C25 C20 C19 122.6(4) . . ?
C21 C20 C19 119.6(4) . . ?
C25 C20 Ru1 71.3(2) . . ?
C21 C20 Ru1 69.7(2) . . ?
C19 C20 Ru1 128.9(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C23 C24 C25 121.4(4) . . ?
C23 C24 Ru1 73.0(2) . . ?
C25 C24 Ru1 72.4(2) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
Ru1 C24 H24 127.4 . . ?
C12 C17 C16 118.5(4) . . ?
C12 C17 S1 120.4(4) . . ?
C16 C17 S1 121.1(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C8 C9 109.7(4) . . ?
N3 C8 C7 124.3(4) . . ?
C9 C8 C7 126.0(4) . . ?
C12 C13 C14 122.1(4) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
N4 C10 C9 106.5(4) . . ?
N4 C10 C11 124.7(5) . . ?
C9 C10 C11 128.9(5) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C15 C16 C17 120.9(5) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C21 C22 C23 121.4(4) . . ?
C21 C22 Ru1 70.6(2) . . ?
C23 C22 Ru1 72.3(2) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
Ru1 C22 H22 130.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C15 C14 C13 118.9(5) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C16 C15 C14 120.9(5) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
S1 C18 H18A 109.5 . . ?
S1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
S1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C21 C20 121.5(4) . . ?
C22 C21 Ru1 72.2(2) . . ?
C20 C21 Ru1 72.9(2) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
Ru1 C21 H21 127.8 . . ?
Ru1 O1 H30 113(4) . . ?
Ru1 O1 H29 121(4) . . ?
H30 O1 H29 105(3) . . ?
O2 N5 O3 121.0(6) . . ?
O2 N5 O4 120.8(5) . . ?
O3 N5 O4 118.1(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 N2 C4 -1.5(4) . . . . ?
Ru1 N1 N2 C4 -176.8(3) . . . . ?
C2 N1 N2 C6 -175.1(3) . . . . ?
Ru1 N1 N2 C6 9.5(5) . . . . ?
C10 N4 N3 C8 -2.4(4) . . . . ?
C6 N4 N3 C8 178.4(3) . . . . ?
C10 N4 N3 Ru1 153.1(3) . . . . ?
C6 N4 N3 Ru1 -26.1(4) . . . . ?
C10 N4 C6 N2 -111.8(4) . . . . ?
N3 N4 C6 N2 67.3(4) . . . . ?
C10 N4 C6 C12 119.2(4) . . . . ?
N3 N4 C6 C12 -61.7(5) . . . . ?
C4 N2 C6 N4 130.5(4) . . . . ?
N1 N2 C6 N4 -56.8(4) . . . . ?
C4 N2 C6 C12 -97.1(4) . . . . ?
N1 N2 C6 C12 75.5(4) . . . . ?
N2 N1 C2 C3 1.2(4) . . . . ?
Ru1 N1 C2 C3 176.3(3) . . . . ?
N2 N1 C2 C1 -176.6(4) . . . . ?
Ru1 N1 C2 C1 -1.5(6) . . . . ?
C4 C3 C2 N1 -0.6(5) . . . . ?
C4 C3 C2 C1 177.2(4) . . . . ?
N1 N2 C4 C3 1.1(5) . . . . ?
C6 N2 C4 C3 174.3(4) . . . . ?
N1 N2 C4 C5 179.9(4) . . . . ?
C6 N2 C4 C5 -6.9(7) . . . . ?
C2 C3 C4 N2 -0.3(5) . . . . ?
C2 C3 C4 C5 -178.9(5) . . . . ?
C28 C26 C23 C24 150.9(4) . . . . ?
C27 C26 C23 C24 -87.4(5) . . . . ?
C28 C26 C23 C22 -33.8(6) . . . . ?
C27 C26 C23 C22 87.9(5) . . . . ?
C28 C26 C23 Ru1 59.8(6) . . . . ?
C27 C26 C23 Ru1 -178.4(4) . . . . ?
N4 C6 C12 C13 132.4(4) . . . . ?
N2 C6 C12 C13 4.5(5) . . . . ?
N4 C6 C12 C17 -55.4(5) . . . . ?
N2 C6 C12 C17 176.7(4) . . . . ?
C24 C25 C20 C21 -1.7(5) . . . . ?
Ru1 C25 C20 C21 -53.8(3) . . . . ?
C24 C25 C20 C19 176.8(4) . . . . ?
Ru1 C25 C20 C19 124.8(4) . . . . ?
C24 C25 C20 Ru1 52.1(3) . . . . ?
C22 C23 C24 C25 -2.3(5) . . . . ?
C26 C23 C24 C25 173.3(4) . . . . ?
Ru1 C23 C24 C25 -56.2(3) . . . . ?
C22 C23 C24 Ru1 53.9(3) . . . . ?
C26 C23 C24 Ru1 -130.5(4) . . . . ?
C20 C25 C24 C23 3.6(6) . . . . ?
Ru1 C25 C24 C23 56.5(3) . . . . ?
C20 C25 C24 Ru1 -52.9(3) . . . . ?
C13 C12 C17 C16 -2.8(7) . . . . ?
C6 C12 C17 C16 -175.1(4) . . . . ?
C13 C12 C17 S1 177.0(3) . . . . ?
C6 C12 C17 S1 4.7(6) . . . . ?
C18 S1 C17 C12 -163.5(5) . . . . ?
C18 S1 C17 C16 16.3(6) . . . . ?
N4 N3 C8 C9 1.2(4) . . . . ?
Ru1 N3 C8 C9 -153.0(3) . . . . ?
N4 N3 C8 C7 -177.0(4) . . . . ?
Ru1 N3 C8 C7 28.8(6) . . . . ?
C10 C9 C8 N3 0.4(5) . . . . ?
C10 C9 C8 C7 178.5(4) . . . . ?
C17 C12 C13 C14 1.3(7) . . . . ?
C6 C12 C13 C14 173.8(4) . . . . ?
N3 N4 C10 C9 2.6(5) . . . . ?
C6 N4 C10 C9 -178.2(4) . . . . ?
N3 N4 C10 C11 -177.9(4) . . . . ?
C6 N4 C10 C11 1.3(7) . . . . ?
C8 C9 C10 N4 -1.8(5) . . . . ?
C8 C9 C10 C11 178.8(5) . . . . ?
C12 C17 C16 C15 1.4(8) . . . . ?
S1 C17 C16 C15 -178.4(5) . . . . ?
C24 C23 C22 C21 -0.7(5) . . . . ?
C26 C23 C22 C21 -176.2(4) . . . . ?
Ru1 C23 C22 C21 52.9(3) . . . . ?
C24 C23 C22 Ru1 -53.5(3) . . . . ?
C26 C23 C22 Ru1 131.0(4) . . . . ?
C12 C13 C14 C15 1.7(8) . . . . ?
C17 C16 C15 C14 1.7(10) . . . . ?
C13 C14 C15 C16 -3.2(9) . . . . ?
C23 C22 C21 C20 2.5(6) . . . . ?
Ru1 C22 C21 C20 56.1(3) . . . . ?
C23 C22 C21 Ru1 -53.6(3) . . . . ?
C25 C20 C21 C22 -1.3(5) . . . . ?
C19 C20 C21 C22 -179.8(4) . . . . ?
Ru1 C20 C21 C22 -55.8(3) . . . . ?
C25 C20 C21 Ru1 54.5(3) . . . . ?
C19 C20 C21 Ru1 -124.1(3) . . . . ?

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
C9 H9 F5 0.93 2.58 3.384(7) 144.8 1_655
C1 H1B O2 0.96 2.61 3.491(6) 153.0 2_666
C11 H11A S1 0.96 2.84 3.442(6) 121.7 .
C11 H11C O2 0.96 2.40 3.200(9) 140.4 .
O1 H30 O3 0.844(19) 1.81(3) 2.624(5) 160(5) .
O1 H29 N5 0.840(19) 2.58(2) 3.418(5) 173(5) 2_766
O1 H29 O3 0.840(19) 2.53(4) 3.260(8) 146(5) 2_766
O1 H29 O4 0.840(19) 1.91(2) 2.711(5) 159(5) 2_766
C9 H9 F5 0.93 2.58 3.384(7) 144.8 1_655
C1 H1B O2 0.96 2.61 3.491(6) 153.0 2_666
C11 H11A S1 0.96 2.84 3.442(6) 121.7 .
C11 H11C O2 0.96 2.40 3.200(9) 140.4 .
O1 H30 O3 0.844(19) 1.81(3) 2.624(5) 160(5) .
O1 H29 N5 0.840(19) 2.58(2) 3.418(5) 173(5) 2_766
O1 H29 O3 0.840(19) 2.53(4) 3.260(8) 146(5) 2_766
O1 H29 O4 0.840(19) 1.91(2) 2.711(5) 159(5) 2_766

_refine_diff_density_max         0.888
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.102

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 'diffusion followed by slow evaporation'
