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

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

data_mo131
_database_code_depnum_ccdc_archive 'CCDC 1444456'
_audit_update_record             
;
2015-12-27 deposited with the CCDC.
2016-06-20 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         '2(C13 H22 N O3 Ru S4), 2(F6 P), C H Cl3'
_chemical_formula_sum            'C27 H45 Cl3 F12 N2 O6 P2 Ru2 S8'
_chemical_formula_weight         1348.56

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

_cell_length_a                   28.7623(4)
_cell_length_b                   21.1882(3)
_cell_length_c                   7.78650(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4745.26(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2529
_cell_measurement_theta_min      2.4588
_cell_measurement_theta_max      30.1577

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_F_000             2696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.313
_shelx_estimated_absorpt_T_min   0.694
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8880
_exptl_absorpt_correction_T_max  1.1069
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47625
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.876
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5583
_reflns_number_gt                4862
_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 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0503P)²+14.6208P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5583
_refine_ls_number_parameters     297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0238
_refine_ls_wR_factor_ref         0.0662
_refine_ls_wR_factor_gt          0.0608
_refine_ls_goodness_of_fit_ref   0.679
_refine_ls_restrained_S_all      0.679
_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 0.12519(2) 0.50871(2) 0.36499(2) 0.01378(5) Uani 1 1 d . . . . .
S14 S 0.13208(2) 0.41810(3) 0.52299(7) 0.01803(11) Uani 1 1 d . . . . .
S11 S 0.20099(2) 0.49516(2) 0.28228(7) 0.01798(11) Uani 1 1 d . . . . .
P40 P 0.16977(3) 0.2500 -0.13675(11) 0.02170(17) Uani 1 2 d S T P . .
S17 S 0.10225(2) 0.44716(3) 0.12995(7) 0.02249(12) Uani 1 1 d . . . . .
S20 S 0.14556(2) 0.56779(3) 0.59456(7) 0.01985(11) Uani 1 1 d . . . . .
P31 P -0.02018(3) 0.2500 -0.61677(11) 0.02369(17) Uani 1 2 d S T P . .
Cl52 Cl 0.25749(3) 0.2500 0.33611(12) 0.0362(2) Uani 1 2 d S T P . .
Cl51 Cl 0.31731(2) 0.31807(3) 0.57345(9) 0.03746(15) Uani 1 1 d . . . . .
F41 F 0.20910(5) 0.30327(7) -0.1260(2) 0.0391(4) Uani 1 1 d . . . . .
F44 F 0.13081(5) 0.30309(7) -0.1511(2) 0.0383(4) Uani 1 1 d . . . . .
F36 F 0.02002(8) 0.2500 -0.4764(3) 0.0424(6) Uani 1 2 d S T P . .
F42 F 0.16504(8) 0.2500 0.0672(3) 0.0433(6) Uani 1 2 d S T P . .
C12 C 0.21971(8) 0.41939(11) 0.3738(3) 0.0253(5) Uani 1 1 d . . . . .
H12A H 0.2133 0.3852 0.2904 0.030 Uiso 1 1 calc R U . . .
H12B H 0.2537 0.4205 0.3947 0.030 Uiso 1 1 calc R U . . .
O1 O 0.05496(5) 0.52198(8) 0.4166(2) 0.0218(3) Uani 1 1 d . . . . .
O2 O 0.11187(5) 0.58875(7) 0.21432(19) 0.0195(3) Uani 1 1 d . . . . .
F34 F -0.01989(6) 0.32540(7) -0.6183(2) 0.0468(4) Uani 1 1 d . . . . .
F32 F 0.01914(8) 0.2500 -0.7638(3) 0.0414(5) Uani 1 2 d S T P . .
C18 C 0.15695(9) 0.42482(12) 0.0273(3) 0.0305(5) Uani 1 1 d . . . . .
H18A H 0.1672 0.3835 0.0729 0.037 Uiso 1 1 calc R U . . .
H18B H 0.1519 0.4201 -0.0978 0.037 Uiso 1 1 calc R U . . .
C2 C 0.06662(7) 0.60149(9) 0.2139(2) 0.0144(4) Uani 1 1 d . . . . .
F43 F 0.17505(9) 0.2500 -0.3424(3) 0.0417(5) Uani 1 2 d S T P . .
C19 C 0.19445(9) 0.47301(12) 0.0577(3) 0.0283(5) Uani 1 1 d . . . . .
H19A H 0.1873 0.5113 -0.0102 0.034 Uiso 1 1 calc R U . . .
H19B H 0.2244 0.4559 0.0155 0.034 Uiso 1 1 calc R U . . .
C15 C 0.11570(9) 0.35271(11) 0.3786(3) 0.0283(5) Uani 1 1 d . . . . .
H15A H 0.1442 0.3339 0.3290 0.034 Uiso 1 1 calc R U . . .
H15B H 0.0996 0.3196 0.4459 0.034 Uiso 1 1 calc R U . . .
C3 C 0.04833(8) 0.64942(11) 0.1121(3) 0.0225(4) Uani 1 1 d . . . . .
H3 H 0.0684 0.6744 0.0431 0.027 Uiso 1 1 calc R U . . .
O21 O 0.18810(6) 0.54777(9) 0.6884(2) 0.0299(4) Uani 1 1 d . . . . .
N1 N 0.03762(6) 0.56758(9) 0.3143(2) 0.0228(4) Uani 1 1 d . . . . .
C22 C 0.10013(9) 0.57147(15) 0.7495(3) 0.0363(6) Uani 1 1 d . . . . .
H22A H 0.0915 0.5286 0.7843 0.054 Uiso 1 1 calc R U . . .
H22B H 0.0731 0.5927 0.6993 0.054 Uiso 1 1 calc R U . . .
H22C H 0.1108 0.5952 0.8501 0.054 Uiso 1 1 calc R U . . .
C13 C 0.19492(7) 0.40544(11) 0.5395(3) 0.0241(5) Uani 1 1 d . . . . .
H13A H 0.2076 0.4329 0.6311 0.029 Uiso 1 1 calc R U . . .
H13B H 0.2009 0.3611 0.5726 0.029 Uiso 1 1 calc R U . . .
C5 C -0.02798(8) 0.62475(12) 0.2145(3) 0.0265(5) Uani 1 1 d . . . . .
H5 H -0.0605 0.6326 0.2145 0.032 Uiso 1 1 calc R U . . .
F33 F -0.05994(9) 0.2500 -0.7602(3) 0.0500(6) Uani 1 2 d S T P . .
C50 C 0.28310(12) 0.2500 0.5423(5) 0.0272(7) Uani 1 2 d S T P . .
H50 H 0.2577 0.2500 0.6298 0.033 Uiso 1 2 calc R U P . .
F35 F -0.05869(8) 0.2500 -0.4711(3) 0.0529(7) Uani 1 2 d S T P . .
C16 C 0.08415(9) 0.37449(12) 0.2344(3) 0.0316(5) Uani 1 1 d . . . . .
H16A H 0.0524 0.3805 0.2810 0.038 Uiso 1 1 calc R U . . .
H16B H 0.0825 0.3407 0.1468 0.038 Uiso 1 1 calc R U . . .
C6 C -0.00979(7) 0.57846(11) 0.3153(3) 0.0219(4) Uani 1 1 d . . . . .
H6 H -0.0296 0.5537 0.3861 0.026 Uiso 1 1 calc R U . . .
C4 C 0.00174(8) 0.66071(11) 0.1108(3) 0.0268(5) Uani 1 1 d . . . . .
H4 H -0.0106 0.6930 0.0396 0.032 Uiso 1 1 calc R U . . .
C23 C 0.15195(11) 0.64927(12) 0.5461(4) 0.0399(7) Uani 1 1 d . . . . .
H23A H 0.1572 0.6729 0.6525 0.060 Uiso 1 1 calc R U . . .
H23B H 0.1236 0.6647 0.4901 0.060 Uiso 1 1 calc R U . . .
H23C H 0.1785 0.6551 0.4689 0.060 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O1 2.0786(15) . ?
Ru1 O2 2.0974(15) . ?
Ru1 S20 2.2596(5) . ?
Ru1 S14 2.2888(5) . ?
Ru1 S11 2.2913(5) . ?
Ru1 S17 2.3421(5) . ?
S14 C13 1.832(2) . ?
S14 C15 1.845(2) . ?
S11 C19 1.821(2) . ?
S11 C12 1.837(2) . ?
P40 F42 1.594(2) . ?
P40 F44 1.5917(15) . ?
P40 F44 1.5918(15) 8_565 ?
P40 F41 1.6003(16) 8_565 ?
P40 F41 1.6003(16) . ?
P40 F43 1.608(2) . ?
S17 C16 1.817(2) . ?
S17 C18 1.827(3) . ?
S20 O21 1.4870(16) . ?
S20 C23 1.777(3) . ?
S20 C22 1.780(3) . ?
P31 F35 1.585(2) . ?
P31 F36 1.591(2) . ?
P31 F34 1.5976(16) 8_565 ?
P31 F34 1.5976(16) . ?
P31 F33 1.598(2) . ?
P31 F32 1.610(2) . ?
Cl52 C50 1.766(4) . ?
Cl51 C50 1.763(2) . ?
C12 C13 1.504(3) . ?
O1 N1 1.348(2) . ?
O2 C2 1.329(2) . ?
C18 C19 1.504(4) . ?
C2 N1 1.351(3) . ?
C2 C3 1.392(3) . ?
C15 C16 1.516(3) . ?
C3 C4 1.361(3) . ?
N1 C6 1.383(3) . ?
C5 C6 1.361(3) . ?
C5 C4 1.401(3) . ?
C50 Cl51 1.763(2) 8_565 ?

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 O2 79.71(6) . . ?
O1 Ru1 S20 91.38(5) . . ?
O2 Ru1 S20 92.40(5) . . ?
O1 Ru1 S14 95.37(4) . . ?
O2 Ru1 S14 174.10(4) . . ?
S20 Ru1 S14 90.97(2) . . ?
O1 Ru1 S11 174.82(4) . . ?
O2 Ru1 S11 96.77(4) . . ?
S20 Ru1 S11 92.58(2) . . ?
S14 Ru1 S11 87.916(19) . . ?
O1 Ru1 S17 87.29(5) . . ?
O2 Ru1 S17 87.81(4) . . ?
S20 Ru1 S17 178.59(2) . . ?
S14 Ru1 S17 88.70(2) . . ?
S11 Ru1 S17 88.78(2) . . ?
C13 S14 C15 100.65(12) . . ?
C13 S14 Ru1 104.24(7) . . ?
C15 S14 Ru1 106.28(8) . . ?
C19 S11 C12 100.23(12) . . ?
C19 S11 Ru1 101.78(8) . . ?
C12 S11 Ru1 106.22(7) . . ?
F42 P40 F44 90.57(10) . . ?
F42 P40 F44 90.57(10) . 8_565 ?
F44 P40 F44 89.94(12) . 8_565 ?
F42 P40 F41 90.46(9) . 8_565 ?
F44 P40 F41 178.96(11) . 8_565 ?
F44 P40 F41 90.16(8) 8_565 8_565 ?
F42 P40 F41 90.46(9) . . ?
F44 P40 F41 90.16(8) . . ?
F44 P40 F41 178.96(11) 8_565 . ?
F41 P40 F41 89.72(13) 8_565 . ?
F42 P40 F43 179.48(14) . . ?
F44 P40 F43 89.80(10) . . ?
F44 P40 F43 89.80(10) 8_565 . ?
F41 P40 F43 89.17(10) 8_565 . ?
F41 P40 F43 89.17(10) . . ?
C16 S17 C18 102.88(13) . . ?
C16 S17 Ru1 101.71(8) . . ?
C18 S17 Ru1 104.10(8) . . ?
O21 S20 C23 107.25(13) . . ?
O21 S20 C22 106.47(11) . . ?
C23 S20 C22 100.21(15) . . ?
O21 S20 Ru1 116.37(7) . . ?
C23 S20 Ru1 113.39(9) . . ?
C22 S20 Ru1 111.71(9) . . ?
F35 P31 F36 90.93(14) . . ?
F35 P31 F34 90.52(7) . 8_565 ?
F36 P31 F34 90.08(7) . 8_565 ?
F35 P31 F34 90.52(7) . . ?
F36 P31 F34 90.08(7) . . ?
F34 P31 F34 178.95(16) 8_565 . ?
F35 P31 F33 90.01(15) . . ?
F36 P31 F33 179.06(15) . . ?
F34 P31 F33 89.91(7) 8_565 . ?
F34 P31 F33 89.91(7) . . ?
F35 P31 F32 179.67(14) . . ?
F36 P31 F32 88.73(13) . . ?
F34 P31 F32 89.48(7) 8_565 . ?
F34 P31 F32 89.48(7) . . ?
F33 P31 F32 90.32(14) . . ?
C13 C12 S11 111.45(16) . . ?
N1 O1 Ru1 110.01(12) . . ?
C2 O2 Ru1 110.15(12) . . ?
C19 C18 S17 111.89(17) . . ?
O2 C2 N1 119.69(18) . . ?
O2 C2 C3 121.32(19) . . ?
N1 C2 C3 118.98(19) . . ?
C18 C19 S11 113.59(16) . . ?
C16 C15 S14 112.06(17) . . ?
C4 C3 C2 120.3(2) . . ?
O1 N1 C2 119.66(17) . . ?
O1 N1 C6 118.75(18) . . ?
C2 N1 C6 121.58(19) . . ?
C12 C13 S14 112.25(15) . . ?
C6 C5 C4 119.3(2) . . ?
Cl51 C50 Cl51 109.81(18) 8_565 . ?
Cl51 C50 Cl52 110.98(14) 8_565 . ?
Cl51 C50 Cl52 110.98(14) . . ?
C15 C16 S17 114.70(17) . . ?
C5 C6 N1 119.7(2) . . ?
C3 C4 C5 120.1(2) . . ?

_refine_diff_density_max         0.545
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_mo132
_database_code_depnum_ccdc_archive 'CCDC 1444457'
_audit_update_record             
;
2015-12-27 deposited with the CCDC.
2016-06-20 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         'C15 H18 Cl N O2 Ru'
_chemical_formula_sum            'C15 H18 Cl N O2 Ru'
_chemical_formula_weight         380.82

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      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                   6.37480(10)
_cell_length_b                   15.2882(3)
_cell_length_c                   15.5899(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.866(2)
_cell_angle_gamma                90
_cell_volume                     1518.57(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1228
_cell_measurement_theta_min      3.0842
_cell_measurement_theta_max      29.5482

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.208
_shelx_estimated_absorpt_T_min   0.531
_shelx_estimated_absorpt_T_max   0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8638
_exptl_absorpt_correction_T_max  1.0433
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16431
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.935
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_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             3490
_reflns_number_gt                3044
_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 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0244P)²+0.8871P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3490
_refine_ls_number_parameters     184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0616
_refine_ls_wR_factor_gt          0.0576
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.11423(3) 0.32604(2) 0.20568(2) 0.01635(7) Uani 1 1 d . . . . .
Cl1 Cl 0.17428(10) 0.48069(4) 0.22732(4) 0.02766(14) Uani 1 1 d . . . . .
O1 O 0.3890(3) 0.32754(10) 0.13767(10) 0.0226(3) Uani 1 1 d . . . . .
O2 O 0.0049(2) 0.36131(10) 0.08364(9) 0.0209(3) Uani 1 1 d . . . . .
C2 C 0.1578(3) 0.37982(13) 0.03202(13) 0.0140(4) Uani 1 1 d . . . . .
N1 N 0.3584(3) 0.36256(12) 0.05949(12) 0.0223(4) Uani 1 1 d . . . . .
C14 C 0.1784(4) 0.19405(14) 0.24511(15) 0.0226(5) Uani 1 1 d . . . . .
H14 H 0.2847 0.1550 0.2277 0.027 Uiso 1 1 calc R U . . .
C12 C -0.1710(4) 0.25608(14) 0.22686(14) 0.0210(5) Uani 1 1 d . . . . .
H12 H -0.3028 0.2592 0.1968 0.025 Uiso 1 1 calc R U . . .
C17 C -0.0614(4) 0.14246(15) 0.11841(15) 0.0265(5) Uani 1 1 d . . . . .
H17 H -0.1569 0.1780 0.0800 0.032 Uiso 1 1 calc R U . . .
C19 C 0.1346(5) 0.12225(18) 0.06870(18) 0.0392(7) Uani 1 1 d . . . . .
H19A H 0.2095 0.1768 0.0571 0.059 Uiso 1 1 calc R U . . .
H19B H 0.0942 0.0939 0.0143 0.059 Uiso 1 1 calc R U . . .
H19C H 0.2263 0.0831 0.1027 0.059 Uiso 1 1 calc R U . . .
C5 C 0.4909(4) 0.41270(14) -0.07213(15) 0.0237(5) Uani 1 1 d . . . . .
H5 H 0.6057 0.4240 -0.1079 0.028 Uiso 1 1 calc R U . . .
C3 C 0.1219(4) 0.41473(14) -0.04940(14) 0.0220(5) Uani 1 1 d . . . . .
H3 H -0.0175 0.4270 -0.0692 0.026 Uiso 1 1 calc R U . . .
C13 C -0.0177(4) 0.19559(14) 0.19937(14) 0.0206(5) Uani 1 1 d . . . . .
C15 C 0.2185(4) 0.25005(14) 0.31663(14) 0.0244(5) Uani 1 1 d . . . . .
H15 H 0.3505 0.2474 0.3466 0.029 Uiso 1 1 calc R U . . .
C4 C 0.2854(4) 0.43148(14) -0.10102(14) 0.0232(5) Uani 1 1 d . . . . .
H4 H 0.2602 0.4558 -0.1565 0.028 Uiso 1 1 calc R U . . .
C6 C 0.5247(4) 0.37801(14) 0.00793(15) 0.0220(5) Uani 1 1 d . . . . .
H6 H 0.6634 0.3646 0.0279 0.026 Uiso 1 1 calc R U . . .
C11 C -0.1314(4) 0.31160(15) 0.29779(14) 0.0234(5) Uani 1 1 d . . . . .
H11 H -0.2371 0.3510 0.3153 0.028 Uiso 1 1 calc R U . . .
C10 C 0.0654(4) 0.30915(14) 0.34339(14) 0.0232(5) Uani 1 1 d . . . . .
C16 C 0.1121(5) 0.37202(17) 0.41573(15) 0.0354(6) Uani 1 1 d . . . . .
H16A H 0.0635 0.3472 0.4695 0.053 Uiso 1 1 calc R U . . .
H16B H 0.0396 0.4275 0.4041 0.053 Uiso 1 1 calc R U . . .
H16C H 0.2637 0.3824 0.4207 0.053 Uiso 1 1 calc R U . . .
C18 C -0.1794(5) 0.05833(17) 0.14096(18) 0.0383(7) Uani 1 1 d . . . . .
H18A H -0.0896 0.0217 0.1784 0.057 Uiso 1 1 calc R U . . .
H18B H -0.2164 0.0262 0.0882 0.057 Uiso 1 1 calc R U . . .
H18C H -0.3077 0.0734 0.1707 0.057 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O2 2.0762(14) . ?
Ru1 O1 2.0768(17) . ?
Ru1 C12 2.144(2) . ?
Ru1 C14 2.145(2) . ?
Ru1 C13 2.165(2) . ?
Ru1 C15 2.170(2) . ?
Ru1 C11 2.170(2) . ?
Ru1 C10 2.195(2) . ?
Ru1 Cl1 2.4170(6) . ?
O1 N1 1.340(2) . ?
O2 C2 1.315(3) . ?
C2 N1 1.361(3) . ?
C2 C3 1.389(3) . ?
N1 C6 1.372(3) . ?
C14 C13 1.419(3) . ?
C14 C15 1.422(3) . ?
C12 C11 1.410(3) . ?
C12 C13 1.422(3) . ?
C17 C13 1.519(3) . ?
C17 C19 1.524(4) . ?
C17 C18 1.537(3) . ?
C5 C6 1.367(3) . ?
C5 C4 1.401(3) . ?
C3 C4 1.362(3) . ?
C15 C10 1.403(3) . ?
C11 C10 1.422(3) . ?
C10 C16 1.504(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
O2 Ru1 O1 78.05(6) . . ?
O2 Ru1 C12 90.54(7) . . ?
O1 Ru1 C12 144.84(8) . . ?
O2 Ru1 C14 124.21(8) . . ?
O1 Ru1 C14 90.03(8) . . ?
C12 Ru1 C14 68.99(9) . . ?
O2 Ru1 C13 94.54(7) . . ?
O1 Ru1 C13 108.65(8) . . ?
C12 Ru1 C13 38.51(9) . . ?
C14 Ru1 C13 38.45(9) . . ?
O2 Ru1 C15 162.66(8) . . ?
O1 Ru1 C15 99.86(8) . . ?
C12 Ru1 C15 81.35(9) . . ?
C14 Ru1 C15 38.49(9) . . ?
C13 Ru1 C15 69.61(8) . . ?
O2 Ru1 C11 113.88(8) . . ?
O1 Ru1 C11 167.86(7) . . ?
C12 Ru1 C11 38.15(8) . . ?
C14 Ru1 C11 81.35(9) . . ?
C13 Ru1 C11 69.44(9) . . ?
C15 Ru1 C11 68.10(9) . . ?
O2 Ru1 C10 150.81(8) . . ?
O1 Ru1 C10 130.50(8) . . ?
C12 Ru1 C10 69.07(9) . . ?
C14 Ru1 C10 68.95(9) . . ?
C13 Ru1 C10 82.47(8) . . ?
C15 Ru1 C10 37.51(9) . . ?
C11 Ru1 C10 38.04(9) . . ?
O2 Ru1 Cl1 85.46(5) . . ?
O1 Ru1 Cl1 85.87(5) . . ?
C12 Ru1 Cl1 126.70(6) . . ?
C14 Ru1 Cl1 148.47(6) . . ?
C13 Ru1 Cl1 165.18(7) . . ?
C15 Ru1 Cl1 111.68(6) . . ?
C11 Ru1 Cl1 96.98(6) . . ?
C10 Ru1 Cl1 90.30(6) . . ?
N1 O1 Ru1 111.63(13) . . ?
C2 O2 Ru1 112.53(12) . . ?
O2 C2 N1 118.25(18) . . ?
O2 C2 C3 122.6(2) . . ?
N1 C2 C3 119.1(2) . . ?
O1 N1 C2 118.11(19) . . ?
O1 N1 C6 120.63(19) . . ?
C2 N1 C6 121.23(19) . . ?
C13 C14 C15 121.1(2) . . ?
C13 C14 Ru1 71.56(12) . . ?
C15 C14 Ru1 71.71(12) . . ?
C11 C12 C13 121.4(2) . . ?
C11 C12 Ru1 71.92(13) . . ?
C13 C12 Ru1 71.55(13) . . ?
C13 C17 C19 113.6(2) . . ?
C13 C17 C18 109.6(2) . . ?
C19 C17 C18 111.3(2) . . ?
C6 C5 C4 119.4(2) . . ?
C4 C3 C2 120.4(2) . . ?
C14 C13 C12 117.5(2) . . ?
C14 C13 C17 122.9(2) . . ?
C12 C13 C17 119.3(2) . . ?
C14 C13 Ru1 69.99(12) . . ?
C12 C13 Ru1 69.93(12) . . ?
C17 C13 Ru1 126.20(16) . . ?
C10 C15 C14 120.8(2) . . ?
C10 C15 Ru1 72.20(12) . . ?
C14 C15 Ru1 69.80(12) . . ?
C3 C4 C5 119.8(2) . . ?
C5 C6 N1 120.0(2) . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 Ru1 69.93(13) . . ?
C10 C11 Ru1 71.91(14) . . ?
C15 C10 C11 118.6(2) . . ?
C15 C10 C16 120.8(2) . . ?
C11 C10 C16 120.5(2) . . ?
C15 C10 Ru1 70.30(13) . . ?
C11 C10 Ru1 70.05(13) . . ?
C16 C10 Ru1 128.86(16) . . ?

_refine_diff_density_max         0.475
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_moa226
_database_code_depnum_ccdc_archive 'CCDC 1444458'
_audit_update_record             
;
2015-12-27 deposited with the CCDC.
2016-06-20 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         'C13 H22 N O2 Ru S5, F6 P'
_chemical_formula_sum            'C13 H22 F6 N O2 P Ru S5'
_chemical_formula_weight         630.65

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                   7.8145(3)
_cell_length_b                   12.1293(5)
_cell_length_c                   12.2989(5)
_cell_angle_alpha                99.963(4)
_cell_angle_beta                 101.149(4)
_cell_angle_gamma                107.554(4)
_cell_volume                     1056.61(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2532
_cell_measurement_theta_min      3.7970
_cell_measurement_theta_max      29.5220

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_F_000             632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.375
_shelx_estimated_absorpt_T_min   0.770
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95486
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10394
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.785
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_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             4832
_reflns_number_gt                4018
_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 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0175P)²+0.0621P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4832
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0581
_refine_ls_wR_factor_gt          0.0525
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.16629(2) 0.24910(2) 0.41510(2) 0.01203(6) Uani 1 1 d . . . . .
S14 S -0.05170(8) 0.08543(5) 0.27633(5) 0.01652(14) Uani 1 1 d . . . . .
S2 S 0.35024(8) 0.41841(5) 0.56670(5) 0.01666(14) Uani 1 1 d . . . . .
S11 S -0.02749(8) 0.35848(6) 0.36970(5) 0.01857(14) Uani 1 1 d . . . . .
S17 S 0.30397(8) 0.30032(6) 0.27331(5) 0.01774(14) Uani 1 1 d . . . . .
S20 S 0.35652(8) 0.14594(5) 0.45989(5) 0.01447(13) Uani 1 1 d . . . . .
P31 P 0.56739(9) 0.23381(6) -0.07765(6) 0.02202(16) Uani 1 1 d . . . . .
F36 F 0.78073(19) 0.29489(15) -0.00250(13) 0.0359(4) Uani 1 1 d . . . . .
F35 F 0.5356(2) 0.13592(16) -0.00515(15) 0.0479(5) Uani 1 1 d . . . . .
F37 F 0.5089(2) 0.31639(15) 0.01367(14) 0.0417(5) Uani 1 1 d . . . . .
F34 F 0.6272(2) 0.15109(16) -0.16675(15) 0.0458(5) Uani 1 1 d . . . . .
F32 F 0.3564(2) 0.17429(15) -0.15040(14) 0.0405(5) Uani 1 1 d . . . . .
O21 O 0.3597(2) 0.05338(16) 0.36503(14) 0.0232(4) Uani 1 1 d . . . . .
F33 F 0.6029(2) 0.33301(16) -0.14780(15) 0.0468(5) Uani 1 1 d . . . . .
O1 O 0.0259(2) 0.19911(14) 0.53660(13) 0.0163(4) Uani 1 1 d . . . . .
N1 N 0.0903(2) 0.27381(17) 0.64374(16) 0.0148(4) Uani 1 1 d . . . . .
C3 C 0.2897(3) 0.4479(2) 0.7820(2) 0.0189(6) Uani 1 1 d . . . . .
H3 H 0.3903 0.5217 0.8030 0.023 Uiso 1 1 calc R U . . .
C2 C 0.2363(3) 0.3778(2) 0.6694(2) 0.0156(5) Uani 1 1 d . . . . .
C5 C 0.0536(3) 0.3049(2) 0.8310(2) 0.0235(6) Uani 1 1 d . . . . .
H5 H -0.0100 0.2791 0.8856 0.028 Uiso 1 1 calc R U . . .
C22 C 0.3104(3) 0.0755(2) 0.5710(2) 0.0233(6) Uani 1 1 d . . . . .
H22A H 0.1900 0.0104 0.5431 0.035 Uiso 1 1 calc R U . . .
H22B H 0.3074 0.1338 0.6359 0.035 Uiso 1 1 calc R U . . .
H22C H 0.4084 0.0434 0.5954 0.035 Uiso 1 1 calc R U . . .
C6 C 0.0009(3) 0.2364(2) 0.7221(2) 0.0185(6) Uani 1 1 d . . . . .
H6 H -0.0987 0.1621 0.7008 0.022 Uiso 1 1 calc R U . . .
C4 C 0.2011(3) 0.4131(2) 0.8622(2) 0.0235(6) Uani 1 1 d . . . . .
H4 H 0.2394 0.4618 0.9380 0.028 Uiso 1 1 calc R U . . .
C16 C 0.2125(3) 0.1639(2) 0.1582(2) 0.0253(6) Uani 1 1 d . . . . .
H16A H 0.2326 0.1846 0.0862 0.030 Uiso 1 1 calc R U . . .
H16B H 0.2828 0.1108 0.1758 0.030 Uiso 1 1 calc R U . . .
C23 C 0.5931(3) 0.2384(2) 0.5257(2) 0.0254(6) Uani 1 1 d . . . . .
H23A H 0.6709 0.1884 0.5307 0.038 Uiso 1 1 calc R U . . .
H23B H 0.6037 0.2828 0.6026 0.038 Uiso 1 1 calc R U . . .
H23C H 0.6347 0.2946 0.4797 0.038 Uiso 1 1 calc R U . . .
C13 C -0.2590(3) 0.1271(2) 0.2551(2) 0.0198(6) Uani 1 1 d . . . . .
H13A H -0.3488 0.0748 0.1828 0.024 Uiso 1 1 calc R U . . .
H13B H -0.3178 0.1126 0.3182 0.024 Uiso 1 1 calc R U . . .
C18 C 0.1845(3) 0.3936(2) 0.2112(2) 0.0253(6) Uani 1 1 d . . . . .
H18A H 0.2726 0.4535 0.1844 0.030 Uiso 1 1 calc R U . . .
H18B H 0.0807 0.3428 0.1443 0.030 Uiso 1 1 calc R U . . .
C12 C -0.2219(3) 0.2560(2) 0.2504(2) 0.0224(6) Uani 1 1 d . . . . .
H12A H -0.3351 0.2758 0.2532 0.027 Uiso 1 1 calc R U . . .
H12B H -0.1929 0.2664 0.1772 0.027 Uiso 1 1 calc R U . . .
C15 C 0.0067(3) 0.0968(3) 0.1405(2) 0.0257(6) Uani 1 1 d . . . . .
H15A H -0.0274 0.0157 0.0913 0.031 Uiso 1 1 calc R U . . .
H15B H -0.0668 0.1386 0.1006 0.031 Uiso 1 1 calc R U . . .
C19 C 0.1094(3) 0.4567(2) 0.2973(2) 0.0270(7) Uani 1 1 d . . . . .
H19A H 0.0310 0.4959 0.2577 0.032 Uiso 1 1 calc R U . . .
H19B H 0.2150 0.5199 0.3554 0.032 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O1 2.0857(15) . ?
Ru1 S20 2.2633(7) . ?
Ru1 S17 2.2982(6) . ?
Ru1 S14 2.3278(6) . ?
Ru1 S11 2.3465(7) . ?
Ru1 S2 2.3703(6) . ?
S14 C13 1.824(3) . ?
S14 C15 1.831(2) . ?
S2 C2 1.736(2) . ?
S11 C19 1.823(3) . ?
S11 C12 1.837(2) . ?
S17 C16 1.827(3) . ?
S17 C18 1.843(3) . ?
S20 O21 1.4824(18) . ?
S20 C22 1.770(2) . ?
S20 C23 1.785(2) . ?
P31 F33 1.5873(18) . ?
P31 F32 1.5898(15) . ?
P31 F34 1.5895(19) . ?
P31 F35 1.5938(18) . ?
P31 F37 1.5995(18) . ?
P31 F36 1.6139(14) . ?
O1 N1 1.366(2) . ?
N1 C6 1.358(3) . ?
N1 C2 1.359(3) . ?
C3 C4 1.364(3) . ?
C3 C2 1.404(3) . ?
C5 C6 1.360(3) . ?
C5 C4 1.393(3) . ?
C16 C15 1.520(3) . ?
C13 C12 1.514(4) . ?
C18 C19 1.510(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ru1 S20 91.49(5) . . ?
O1 Ru1 S17 176.57(4) . . ?
S20 Ru1 S17 90.68(2) . . ?
O1 Ru1 S14 89.79(4) . . ?
S20 Ru1 S14 92.72(2) . . ?
S17 Ru1 S14 87.44(2) . . ?
O1 Ru1 S11 88.81(5) . . ?
S20 Ru1 S11 179.22(2) . . ?
S17 Ru1 S11 89.07(2) . . ?
S14 Ru1 S11 88.01(2) . . ?
O1 Ru1 S2 83.60(4) . . ?
S20 Ru1 S2 92.83(2) . . ?
S17 Ru1 S2 98.96(2) . . ?
S14 Ru1 S2 171.47(2) . . ?
S11 Ru1 S2 86.49(2) . . ?
C13 S14 C15 100.05(12) . . ?
C13 S14 Ru1 102.66(8) . . ?
C15 S14 Ru1 106.51(8) . . ?
C2 S2 Ru1 97.11(8) . . ?
C19 S11 C12 102.09(12) . . ?
C19 S11 Ru1 100.06(9) . . ?
C12 S11 Ru1 105.24(9) . . ?
C16 S17 C18 101.11(13) . . ?
C16 S17 Ru1 104.46(8) . . ?
C18 S17 Ru1 105.12(9) . . ?
O21 S20 C22 106.70(12) . . ?
O21 S20 C23 106.27(12) . . ?
C22 S20 C23 99.07(12) . . ?
O21 S20 Ru1 116.54(8) . . ?
C22 S20 Ru1 112.85(10) . . ?
C23 S20 Ru1 113.72(10) . . ?
F33 P31 F32 91.00(10) . . ?
F33 P31 F34 90.06(11) . . ?
F32 P31 F34 90.54(9) . . ?
F33 P31 F35 178.79(10) . . ?
F32 P31 F35 90.16(9) . . ?
F34 P31 F35 90.30(11) . . ?
F33 P31 F37 90.66(11) . . ?
F32 P31 F37 90.05(9) . . ?
F34 P31 F37 179.06(11) . . ?
F35 P31 F37 88.97(11) . . ?
F33 P31 F36 89.19(9) . . ?
F32 P31 F36 179.31(10) . . ?
F34 P31 F36 90.13(9) . . ?
F35 P31 F36 89.66(9) . . ?
F37 P31 F36 89.28(9) . . ?
N1 O1 Ru1 117.09(12) . . ?
C6 N1 C2 122.8(2) . . ?
C6 N1 O1 115.68(18) . . ?
C2 N1 O1 121.54(19) . . ?
C4 C3 C2 121.9(2) . . ?
N1 C2 C3 116.6(2) . . ?
N1 C2 S2 120.64(18) . . ?
C3 C2 S2 122.76(18) . . ?
C6 C5 C4 119.7(2) . . ?
N1 C6 C5 120.2(2) . . ?
C3 C4 C5 118.9(2) . . ?
C15 C16 S17 113.20(19) . . ?
C12 C13 S14 114.07(16) . . ?
C19 C18 S17 111.49(18) . . ?
C13 C12 S11 111.64(17) . . ?
C16 C15 S14 111.79(17) . . ?
C18 C19 S11 113.90(19) . . ?

_refine_diff_density_max         0.452
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.094

####################################################################### 
# 
# 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_moa227
_database_code_depnum_ccdc_archive 'CCDC 1444459'
_audit_update_record             
;
2015-12-27 deposited with the CCDC.
2016-06-20 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         'C15 H18 Cl N O Ru S'
_chemical_formula_sum            'C15 H18 Cl N O Ru S'
_chemical_formula_weight         396.88

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                   8.2322(3)
_cell_length_b                   8.5818(3)
_cell_length_c                   12.0070(4)
_cell_angle_alpha                73.950(3)
_cell_angle_beta                 73.345(3)
_cell_angle_gamma                89.785(3)
_cell_volume                     778.37(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    18369
_cell_measurement_theta_min      3.3000
_cell_measurement_theta_max      27.9600

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_F_000             400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.307
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64459
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12463
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.436
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3561
_reflns_number_gt                3127
_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 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0281P)²+0.5781P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3561
_refine_ls_number_parameters     184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0676
_refine_ls_wR_factor_gt          0.0641
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.74596(3) 0.09509(3) 0.70822(2) 0.01962(8) Uani 1 1 d . . . . .
Cl1 Cl 0.43674(8) 0.10463(8) 0.77592(6) 0.02505(15) Uani 1 1 d . . . . .
S2 S 0.76188(9) 0.37249(9) 0.60131(7) 0.02782(16) Uani 1 1 d . . . . .
N1 N 0.6782(3) 0.1987(3) 0.47084(19) 0.0208(5) Uani 1 1 d . . . . .
O1 O 0.7057(2) 0.0631(2) 0.55231(16) 0.0237(4) Uani 1 1 d . . . . .
C3 C 0.6725(3) 0.4820(4) 0.3908(3) 0.0297(6) Uani 1 1 d . . . . .
H3 H 0.6839 0.5896 0.3962 0.036 Uiso 1 1 calc R U . . .
C6 C 0.6347(3) 0.1727(4) 0.3759(3) 0.0281(6) Uani 1 1 d . . . . .
H6 H 0.6202 0.0647 0.3721 0.034 Uiso 1 1 calc R U . . .
C2 C 0.6996(3) 0.3499(3) 0.4820(2) 0.0219(5) Uani 1 1 d . . . . .
C10 C 0.8726(3) -0.1353(3) 0.7353(3) 0.0272(6) Uani 1 1 d . . . . .
C17 C 0.8732(4) 0.2779(4) 0.8850(3) 0.0339(7) Uani 1 1 d . . . . .
H17 H 0.9300 0.3735 0.8146 0.041 Uiso 1 1 calc R U . . .
C14 C 0.7491(3) -0.0028(3) 0.8946(3) 0.0256(6) Uani 1 1 d . . . . .
H14 H 0.6637 -0.0048 0.9676 0.031 Uiso 1 1 calc R U . . .
C12 C 0.9946(3) 0.1305(4) 0.7267(3) 0.0279(6) Uani 1 1 d . . . . .
H12 H 1.0791 0.2189 0.6863 0.033 Uiso 1 1 calc R U . . .
C5 C 0.6117(4) 0.2999(4) 0.2868(3) 0.0368(7) Uani 1 1 d . . . . .
H5 H 0.5834 0.2813 0.2199 0.044 Uiso 1 1 calc R U . . .
C15 C 0.7516(3) -0.1361(3) 0.8452(3) 0.0260(6) Uani 1 1 d . . . . .
H15 H 0.6703 -0.2269 0.8871 0.031 Uiso 1 1 calc R U . . .
C13 C 0.8710(4) 0.1324(4) 0.8371(3) 0.0272(6) Uani 1 1 d . . . . .
C19 C 0.9811(5) 0.2466(5) 0.9724(3) 0.0483(9) Uani 1 1 d . . . . .
H19A H 0.9268 0.1548 1.0435 0.072 Uiso 1 1 calc R U . . .
H19B H 0.9908 0.3439 0.9984 0.072 Uiso 1 1 calc R U . . .
H19C H 1.0947 0.2210 0.9314 0.072 Uiso 1 1 calc R U . . .
C4 C 0.6297(4) 0.4575(4) 0.2940(3) 0.0368(7) Uani 1 1 d . . . . .
H4 H 0.6127 0.5474 0.2326 0.044 Uiso 1 1 calc R U . . .
C16 C 0.8693(4) -0.2680(4) 0.6769(3) 0.0406(8) Uani 1 1 d . . . . .
H16A H 0.9605 -0.3386 0.6886 0.061 Uiso 1 1 calc R U . . .
H16B H 0.8861 -0.2200 0.5899 0.061 Uiso 1 1 calc R U . . .
H16C H 0.7592 -0.3322 0.7140 0.061 Uiso 1 1 calc R U . . .
C11 C 0.9947(3) 0.0018(4) 0.6762(3) 0.0284(6) Uani 1 1 d . . . . .
H11 H 1.0773 0.0058 0.6014 0.034 Uiso 1 1 calc R U . . .
C18 C 0.6964(4) 0.3210(4) 0.9443(3) 0.0431(8) Uani 1 1 d . . . . .
H18A H 0.6294 0.3375 0.8870 0.065 Uiso 1 1 calc R U . . .
H18B H 0.7055 0.4210 0.9671 0.065 Uiso 1 1 calc R U . . .
H18C H 0.6402 0.2321 1.0170 0.065 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O1 2.0808(18) . ?
Ru1 C12 2.152(3) . ?
Ru1 C11 2.165(3) . ?
Ru1 C14 2.169(3) . ?
Ru1 C13 2.179(3) . ?
Ru1 C15 2.210(3) . ?
Ru1 C10 2.219(3) . ?
Ru1 S2 2.3555(7) . ?
Ru1 Cl1 2.4487(6) . ?
S2 C2 1.711(3) . ?
N1 C6 1.361(3) . ?
N1 C2 1.358(3) . ?
N1 O1 1.363(3) . ?
C3 C4 1.374(4) . ?
C3 C2 1.410(4) . ?
C6 C5 1.357(4) . ?
C10 C15 1.405(4) . ?
C10 C11 1.427(4) . ?
C10 C16 1.498(4) . ?
C17 C13 1.515(4) . ?
C17 C18 1.519(4) . ?
C17 C19 1.530(4) . ?
C14 C13 1.414(4) . ?
C14 C15 1.424(4) . ?
C12 C11 1.399(4) . ?
C12 C13 1.425(4) . ?
C5 C4 1.391(5) . ?

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 C12 123.49(9) . . ?
O1 Ru1 C11 94.56(9) . . ?
C12 Ru1 C11 37.80(11) . . ?
O1 Ru1 C14 150.44(9) . . ?
C12 Ru1 C14 68.15(11) . . ?
C11 Ru1 C14 80.66(11) . . ?
O1 Ru1 C13 161.92(9) . . ?
C12 Ru1 C13 38.43(11) . . ?
C11 Ru1 C13 69.21(11) . . ?
C14 Ru1 C13 37.96(11) . . ?
O1 Ru1 C15 113.40(9) . . ?
C12 Ru1 C15 79.99(11) . . ?
C11 Ru1 C15 67.35(11) . . ?
C14 Ru1 C15 37.95(10) . . ?
C13 Ru1 C15 68.65(11) . . ?
O1 Ru1 C10 90.03(9) . . ?
C12 Ru1 C10 68.43(11) . . ?
C11 Ru1 C10 37.97(11) . . ?
C14 Ru1 C10 68.23(10) . . ?
C13 Ru1 C10 81.92(10) . . ?
C15 Ru1 C10 36.99(10) . . ?
O1 Ru1 S2 82.74(5) . . ?
C12 Ru1 S2 89.79(8) . . ?
C11 Ru1 S2 111.41(8) . . ?
C14 Ru1 S2 126.27(8) . . ?
C13 Ru1 S2 95.53(8) . . ?
C15 Ru1 S2 163.78(8) . . ?
C10 Ru1 S2 148.04(8) . . ?
O1 Ru1 Cl1 84.53(5) . . ?
C12 Ru1 Cl1 151.21(8) . . ?
C11 Ru1 Cl1 161.01(8) . . ?
C14 Ru1 Cl1 90.78(7) . . ?
C13 Ru1 Cl1 113.43(8) . . ?
C15 Ru1 Cl1 95.55(7) . . ?
C10 Ru1 Cl1 123.05(8) . . ?
S2 Ru1 Cl1 87.34(2) . . ?
C2 S2 Ru1 98.08(9) . . ?
C6 N1 C2 122.6(2) . . ?
C6 N1 O1 115.6(2) . . ?
C2 N1 O1 121.7(2) . . ?
N1 O1 Ru1 116.63(14) . . ?
C4 C3 C2 120.9(3) . . ?
C5 C6 N1 120.5(3) . . ?
N1 C2 C3 117.0(2) . . ?
N1 C2 S2 119.7(2) . . ?
C3 C2 S2 123.3(2) . . ?
C15 C10 C11 117.9(3) . . ?
C15 C10 C16 121.8(3) . . ?
C11 C10 C16 120.2(3) . . ?
C15 C10 Ru1 71.14(15) . . ?
C11 C10 Ru1 68.98(15) . . ?
C16 C10 Ru1 128.3(2) . . ?
C13 C17 C18 113.2(3) . . ?
C13 C17 C19 109.1(2) . . ?
C18 C17 C19 111.3(3) . . ?
C13 C14 C15 121.4(3) . . ?
C13 C14 Ru1 71.38(15) . . ?
C15 C14 Ru1 72.56(16) . . ?
C11 C12 C13 121.8(3) . . ?
C11 C12 Ru1 71.61(15) . . ?
C13 C12 Ru1 71.78(15) . . ?
C6 C5 C4 119.6(3) . . ?
C10 C15 C14 121.0(3) . . ?
C10 C15 Ru1 71.87(16) . . ?
C14 C15 Ru1 69.49(15) . . ?
C14 C13 C12 117.0(3) . . ?
C14 C13 C17 123.5(3) . . ?
C12 C13 C17 119.4(3) . . ?
C14 C13 Ru1 70.67(15) . . ?
C12 C13 Ru1 69.79(15) . . ?
C17 C13 Ru1 129.00(19) . . ?
C3 C4 C5 119.4(3) . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 Ru1 70.59(15) . . ?
C10 C11 Ru1 73.05(15) . . ?

_refine_diff_density_max         0.701
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.096

