# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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data_complex_3
_database_code_depnum_ccdc_archive 'CCDC 1832533'
_audit_update_record             
;
2018-03-26 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_audit_creation_date             2017-11-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H27 O2 Ru S5, Cl O4'
_chemical_formula_sum            'C18 H27 Cl O6 Ru S5'
_chemical_formula_weight         636.21
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 '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'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9651(4)
_cell_length_b                   11.5193(6)
_cell_length_c                   13.0076(7)
_cell_angle_alpha                76.314(4)
_cell_angle_beta                 73.637(5)
_cell_angle_gamma                80.380(4)
_cell_volume                     1245.02(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4445
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      71.5937
_cell_measurement_theta_min      3.6117
_shelx_estimated_absorpt_T_max   0.684
_shelx_estimated_absorpt_T_min   0.093
_exptl_absorpt_coefficient_mu    10.289
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7842
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.737
_diffrn_reflns_theta_min         3.615
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4292
_reflns_number_total             4572
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.015
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4572
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1073P)²+1.2834P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1485
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H14C)=Sof(H14D)=Sof(C15B)=Sof(H15C)=Sof(H15D)=Sof(C16B)=Sof(H16C)=
 Sof(H16D)=1-FVAR(1)
 Sof(H14A)=Sof(H14B)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(C16A)=Sof(H16A)=
 Sof(H16B)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C14(H14C,H14D), C15A(H15A,H15B), C15B(H15C,H15D), C16A(H16A,
 H16B), C16B(H16C,H16D), C17(H17A,H17B), C18(H18A,H18B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.51303(3) 0.24845(2) 0.75571(2) 0.02763(15) Uani 1 1 d . . . . .
S1 S 0.37610(12) 0.09089(9) 0.77949(9) 0.0343(3) Uani 1 1 d . . . . .
S2 S 0.75392(13) 0.13288(10) 0.74239(10) 0.0400(3) Uani 1 1 d . . . . .
S3 S 0.48157(15) 0.20302(11) 0.95014(9) 0.0426(3) Uani 1 1 d . . . . .
S4 S 0.27446(14) 0.36837(10) 0.76610(9) 0.0382(3) Uani 1 1 d . . . . .
S5 S 0.84380(14) 0.57785(10) 0.71375(9) 0.0407(3) Uani 1 1 d . . . . .
O1 O 0.6425(4) 0.3936(3) 0.7367(2) 0.0333(6) Uani 1 1 d . . . . .
O2 O 0.5181(4) 0.2540(3) 0.5245(2) 0.0356(6) Uani 1 1 d . . . . .
C1 C 0.5669(4) 0.3036(3) 0.5919(3) 0.0303(8) Uani 1 1 d . . . . .
C2 C 0.6582(5) 0.3974(4) 0.5539(3) 0.0323(8) Uani 1 1 d . . . . .
H2 H 0.6930 0.4312 0.4783 0.039 Uiso 1 1 calc R . . . .
C3 C 0.6955(5) 0.4389(4) 0.6350(3) 0.0313(8) Uani 1 1 d . . . . .
C4 C 0.7905(5) 0.5374(3) 0.6109(3) 0.0312(8) Uani 1 1 d . . . . .
C5 C 0.8498(5) 0.6092(4) 0.5118(4) 0.0392(10) Uani 1 1 d . . . . .
H5 H 0.8337 0.6008 0.4449 0.047 Uiso 1 1 calc R . . . .
C6 C 0.9369(6) 0.6966(4) 0.5194(4) 0.0449(11) Uani 1 1 d . . . . .
H6 H 0.9851 0.7539 0.4587 0.054 Uiso 1 1 calc R . . . .
C7 C 0.9438(5) 0.6896(4) 0.6233(4) 0.0430(11) Uani 1 1 d . . . . .
H7 H 0.9981 0.7411 0.6437 0.052 Uiso 1 1 calc R . . . .
C8 C 0.5723(6) 0.2969(5) 0.4088(4) 0.0438(11) Uani 1 1 d . . . . .
H8A H 0.5190 0.2606 0.3701 0.066 Uiso 1 1 calc GR . . . .
H8B H 0.6854 0.2748 0.3856 0.066 Uiso 1 1 calc GR . . . .
H8C H 0.5497 0.3845 0.3918 0.066 Uiso 1 1 calc GR . . . .
C9 C 0.4765(5) -0.0048(4) 0.6849(4) 0.0439(11) Uani 1 1 d . . . . .
H9A H 0.4085 -0.0651 0.6868 0.053 Uiso 1 1 calc R . . . .
H9B H 0.5034 0.0436 0.6097 0.053 Uiso 1 1 calc R . . . .
C10 C 0.6259(6) -0.0681(4) 0.7174(6) 0.0553(14) Uani 1 1 d . . . . .
H10A H 0.6011 -0.0927 0.7981 0.066 Uiso 1 1 calc R . . . .
H10B H 0.6574 -0.1423 0.6872 0.066 Uiso 1 1 calc R . . . .
C11 C 0.7645(6) 0.0048(5) 0.6804(5) 0.0533(13) Uani 1 1 d . . . . .
H11A H 0.7830 0.0344 0.6004 0.064 Uiso 1 1 calc R . . . .
H11B H 0.8575 -0.0505 0.6932 0.064 Uiso 1 1 calc R . . . .
C12 C 0.7534(6) 0.0655(5) 0.8844(5) 0.0551(14) Uani 1 1 d . . . . .
H12A H 0.6892 -0.0028 0.9110 0.066 Uiso 1 1 calc R . . . .
H12B H 0.8613 0.0351 0.8903 0.066 Uiso 1 1 calc R . . . .
C13 C 0.6854(7) 0.1614(6) 0.9529(5) 0.0580(14) Uani 1 1 d . . . . .
H13A H 0.7442 0.2326 0.9225 0.070 Uiso 1 1 calc R . . . .
H13B H 0.6933 0.1298 1.0291 0.070 Uiso 1 1 calc R . . . .
C14 C 0.4311(9) 0.3469(6) 0.9947(5) 0.0658(16) Uani 1 1 d . . . . .
H14A H 0.3767 0.3312 1.0734 0.079 Uiso 0.55(3) 1 calc R . P A 1
H14B H 0.5297 0.3797 0.9875 0.079 Uiso 0.55(3) 1 calc R . P A 1
H14C H 0.4341 0.3370 1.0718 0.079 Uiso 0.45(3) 1 calc R . P A 2
H14D H 0.5037 0.4058 0.9482 0.079 Uiso 0.45(3) 1 calc R . P A 2
C15A C 0.3306(16) 0.4431(10) 0.9359(10) 0.052(4) Uani 0.55(3) 1 d . . P A 1
H15A H 0.2850 0.5030 0.9827 0.063 Uiso 0.55(3) 1 calc R . P A 1
H15B H 0.4000 0.4844 0.8683 0.063 Uiso 0.55(3) 1 calc R . P A 1
C15B C 0.272(2) 0.3852(19) 0.9821(15) 0.070(6) Uani 0.45(3) 1 d . . P A 2
H15C H 0.2216 0.4379 1.0351 0.084 Uiso 0.45(3) 1 calc R . P A 2
H15D H 0.2165 0.3124 1.0062 0.084 Uiso 0.45(3) 1 calc R . P A 2
C16A C 0.1992(19) 0.4060(15) 0.9046(12) 0.050(3) Uani 0.55(3) 1 d . . P A 1
H16A H 0.1134 0.4723 0.9040 0.060 Uiso 0.55(3) 1 calc R . P A 1
H16B H 0.1577 0.3351 0.9585 0.060 Uiso 0.55(3) 1 calc R . P A 1
C16B C 0.241(3) 0.448(2) 0.876(2) 0.063(6) Uani 0.45(3) 1 d . . P A 2
H16C H 0.3040 0.5171 0.8476 0.076 Uiso 0.45(3) 1 calc R . P A 2
H16D H 0.1295 0.4826 0.8908 0.076 Uiso 0.45(3) 1 calc R . P A 2
C17 C 0.1314(6) 0.2615(5) 0.7907(5) 0.0527(13) Uani 1 1 d . . . . .
H17A H 0.0970 0.2279 0.8700 0.063 Uiso 1 1 calc R . . . .
H17B H 0.0385 0.3032 0.7652 0.063 Uiso 1 1 calc R . . . .
C18 C 0.2059(5) 0.1616(4) 0.7297(4) 0.0443(11) Uani 1 1 d . . . . .
H18A H 0.2375 0.1943 0.6501 0.053 Uiso 1 1 calc R . . . .
H18B H 0.1310 0.1022 0.7432 0.053 Uiso 1 1 calc R . . . .
Cl1 Cl 0.11020(14) 0.79372(11) 0.84053(9) 0.0464(3) Uani 1 1 d . . . . .
O3 O 0.0225(8) 0.7013(5) 0.8437(5) 0.105(2) Uani 1 1 d . . . . .
O4 O 0.0435(5) 0.8532(5) 0.9297(4) 0.0840(16) Uani 1 1 d . . . . .
O5 O 0.2694(5) 0.7474(4) 0.8399(4) 0.0693(12) Uani 1 1 d . . . . .
O6 O 0.1117(5) 0.8788(3) 0.7394(3) 0.0565(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 S1 2.2720(11) . ?
Ru1 S2 2.3246(11) . ?
Ru1 S3 2.4022(11) . ?
Ru1 S4 2.3322(11) . ?
Ru1 O1 2.121(3) . ?
Ru1 C1 2.015(4) . ?
S1 C9 1.796(5) . ?
S1 C18 1.818(5) . ?
S2 C11 1.819(6) . ?
S2 C12 1.826(5) . ?
S3 C13 1.819(6) . ?
S3 C14 1.829(6) . ?
S4 C16A 1.864(14) . ?
S4 C16B 1.805(19) . ?
S4 C17 1.836(5) . ?
S5 C4 1.722(4) . ?
S5 C7 1.709(5) . ?
O1 C3 1.284(5) . ?
O2 C1 1.350(5) . ?
O2 C8 1.436(5) . ?
C1 C2 1.377(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(6) . ?
C3 C4 1.454(6) . ?
C4 C5 1.373(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.411(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.353(8) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.533(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.517(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.523(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C14 C15A 1.509(13) . ?
C14 C15B 1.460(18) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.50(3) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C15B C16B 1.48(4) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.509(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
Cl1 O3 1.412(5) . ?
Cl1 O4 1.421(4) . ?
Cl1 O5 1.436(4) . ?
Cl1 O6 1.441(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
S1 Ru1 S2 94.84(4) . . ?
S1 Ru1 S3 87.40(4) . . ?
S1 Ru1 S4 86.37(4) . . ?
S2 Ru1 S3 86.92(4) . . ?
S2 Ru1 S4 178.58(3) . . ?
S4 Ru1 S3 93.90(4) . . ?
O1 Ru1 S1 178.73(8) . . ?
O1 Ru1 S2 84.51(9) . . ?
O1 Ru1 S3 91.47(8) . . ?
O1 Ru1 S4 94.30(9) . . ?
C1 Ru1 S1 101.86(12) . . ?
C1 Ru1 S2 89.83(11) . . ?
C1 Ru1 S3 170.42(12) . . ?
C1 Ru1 S4 89.19(11) . . ?
C1 Ru1 O1 79.25(14) . . ?
C9 S1 Ru1 110.36(16) . . ?
C9 S1 C18 103.7(2) . . ?
C18 S1 Ru1 102.87(15) . . ?
C11 S2 Ru1 111.85(18) . . ?
C11 S2 C12 104.0(3) . . ?
C12 S2 Ru1 103.60(19) . . ?
C13 S3 Ru1 99.17(18) . . ?
C13 S3 C14 104.2(3) . . ?
C14 S3 Ru1 106.4(2) . . ?
C16A S4 Ru1 109.7(5) . . ?
C16B S4 Ru1 108.6(8) . . ?
C16B S4 C17 113.3(9) . . ?
C17 S4 Ru1 104.25(16) . . ?
C17 S4 C16A 94.2(6) . . ?
C7 S5 C4 91.6(2) . . ?
C3 O1 Ru1 110.8(3) . . ?
C1 O2 C8 117.9(3) . . ?
O2 C1 Ru1 123.5(3) . . ?
O2 C1 C2 122.5(4) . . ?
C2 C1 Ru1 114.1(3) . . ?
C1 C2 H2 122.6 . . ?
C1 C2 C3 114.8(4) . . ?
C3 C2 H2 122.6 . . ?
O1 C3 C2 121.0(4) . . ?
O1 C3 C4 116.1(4) . . ?
C2 C3 C4 122.8(4) . . ?
C3 C4 S5 120.6(3) . . ?
C5 C4 S5 110.6(3) . . ?
C5 C4 C3 128.7(4) . . ?
C4 C5 H5 123.4 . . ?
C4 C5 C6 113.1(4) . . ?
C6 C5 H5 123.4 . . ?
C5 C6 H6 123.9 . . ?
C7 C6 C5 112.2(4) . . ?
C7 C6 H6 123.9 . . ?
S5 C7 H7 123.8 . . ?
C6 C7 S5 112.4(4) . . ?
C6 C7 H7 123.8 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
S1 C9 H9A 110.0 . . ?
S1 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
C10 C9 S1 108.6(4) . . ?
C10 C9 H9A 110.0 . . ?
C10 C9 H9B 110.0 . . ?
C9 C10 H10A 108.3 . . ?
C9 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
C11 C10 C9 115.9(4) . . ?
C11 C10 H10A 108.3 . . ?
C11 C10 H10B 108.3 . . ?
S2 C11 H11A 107.7 . . ?
S2 C11 H11B 107.7 . . ?
C10 C11 S2 118.4(4) . . ?
C10 C11 H11A 107.7 . . ?
C10 C11 H11B 107.7 . . ?
H11A C11 H11B 107.1 . . ?
S2 C12 H12A 110.1 . . ?
S2 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
C13 C12 S2 108.2(3) . . ?
C13 C12 H12A 110.1 . . ?
C13 C12 H12B 110.1 . . ?
S3 C13 H13A 110.1 . . ?
S3 C13 H13B 110.1 . . ?
C12 C13 S3 108.2(4) . . ?
C12 C13 H13A 110.1 . . ?
C12 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
S3 C14 H14A 108.0 . . ?
S3 C14 H14B 108.0 . . ?
S3 C14 H14C 111.0 . . ?
S3 C14 H14D 111.0 . . ?
H14A C14 H14B 107.2 . . ?
H14C C14 H14D 109.0 . . ?
C15A C14 S3 117.4(5) . . ?
C15A C14 H14A 108.0 . . ?
C15A C14 H14B 108.0 . . ?
C15B C14 S3 103.8(8) . . ?
C15B C14 H14C 111.0 . . ?
C15B C14 H14D 111.0 . . ?
C14 C15A H15A 107.7 . . ?
C14 C15A H15B 107.7 . . ?
H15A C15A H15B 107.1 . . ?
C16A C15A C14 118.3(12) . . ?
C16A C15A H15A 107.7 . . ?
C16A C15A H15B 107.7 . . ?
C14 C15B H15C 106.8 . . ?
C14 C15B H15D 106.8 . . ?
C14 C15B C16B 122.2(19) . . ?
H15C C15B H15D 106.6 . . ?
C16B C15B H15C 106.8 . . ?
C16B C15B H15D 106.8 . . ?
S4 C16A H16A 109.9 . . ?
S4 C16A H16B 109.9 . . ?
C15A C16A S4 108.9(11) . . ?
C15A C16A H16A 109.9 . . ?
C15A C16A H16B 109.9 . . ?
H16A C16A H16B 108.3 . . ?
S4 C16B H16C 107.3 . . ?
S4 C16B H16D 107.3 . . ?
C15B C16B S4 120.2(15) . . ?
C15B C16B H16C 107.3 . . ?
C15B C16B H16D 107.3 . . ?
H16C C16B H16D 106.9 . . ?
S4 C17 H17A 109.9 . . ?
S4 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C18 C17 S4 109.1(3) . . ?
C18 C17 H17A 109.9 . . ?
C18 C17 H17B 109.9 . . ?
S1 C18 H18A 110.3 . . ?
S1 C18 H18B 110.3 . . ?
C17 C18 S1 107.3(4) . . ?
C17 C18 H18A 110.3 . . ?
C17 C18 H18B 110.3 . . ?
H18A C18 H18B 108.5 . . ?
O3 Cl1 O4 111.8(4) . . ?
O3 Cl1 O5 110.9(4) . . ?
O3 Cl1 O6 107.3(3) . . ?
O4 Cl1 O5 109.8(3) . . ?
O4 Cl1 O6 109.3(3) . . ?
O5 Cl1 O6 107.6(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_complex_2b-ACN
_database_code_depnum_ccdc_archive 'CCDC 1832537'
_audit_update_record             
;
2018-03-26 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_audit_creation_date             2017-10-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H32 N2 O Ru S4, 2(Cl O4), 2(C2 H3 N)'
_chemical_formula_sum            'C30 H38 Cl2 N4 O9 Ru S4'
_chemical_formula_weight         898.85
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 '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'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5445(4)
_cell_length_b                   15.1103(6)
_cell_length_c                   15.3485(5)
_cell_angle_alpha                100.172(3)
_cell_angle_beta                 106.850(3)
_cell_angle_gamma                108.038(4)
_cell_volume                     1926.19(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8112
_cell_measurement_temperature    193.00(14)
_cell_measurement_theta_max      71.5126
_cell_measurement_theta_min      3.2141
_shelx_estimated_absorpt_T_max   0.816
_shelx_estimated_absorpt_T_min   0.076
_exptl_absorpt_coefficient_mu    7.062
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13754
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.655
_diffrn_reflns_theta_min         3.217
_diffrn_ambient_temperature      193.00(14)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6822
_reflns_number_total             7320
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.738
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         7320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0571
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1241P)²+0.9825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1656
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(O8B)=Sof(O9B)=1-FVAR(1)
 Sof(O8A)=Sof(O9A)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,
 H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B),
 C24(H24A,H24B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14)
3.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.55406(3) 0.25759(2) 0.70901(2) 0.02030(13) Uani 1 1 d . . . . .
S1 S 0.81539(10) 0.27099(6) 0.77298(7) 0.0293(2) Uani 1 1 d . . . . .
S2 S 0.62899(12) 0.40279(6) 0.82384(6) 0.0305(2) Uani 1 1 d . . . . .
S3 S 0.29481(11) 0.24979(7) 0.65283(7) 0.0329(2) Uani 1 1 d . . . . .
S4 S 0.46281(12) 0.11078(6) 0.59065(6) 0.0326(2) Uani 1 1 d . . . . .
O1 O 0.3640(3) 0.2378(2) 0.4757(2) 0.0436(7) Uani 1 1 d . . . . .
N1 N 0.6943(4) 0.4451(2) 0.5377(2) 0.0271(6) Uani 1 1 d . . . . .
N2 N 0.4997(4) 0.1753(2) 0.8028(2) 0.0257(6) Uani 1 1 d . . . . .
C1 C 0.6027(4) 0.3343(2) 0.6175(2) 0.0240(6) Uani 1 1 d . . . . .
C2 C 0.4901(4) 0.3048(3) 0.5163(3) 0.0308(7) Uani 1 1 d . . . . .
C3 C 0.5569(4) 0.3784(3) 0.4701(3) 0.0299(7) Uani 1 1 d . . . . .
C4 C 0.7223(4) 0.4185(2) 0.6274(2) 0.0252(6) Uani 1 1 d . . . . .
C5 C 0.5039(5) 0.3882(3) 0.3808(3) 0.0412(9) Uani 1 1 d . . . . .
H5 H 0.4081 0.3412 0.3332 0.049 Uiso 1 1 calc R . . . .
C6 C 0.5938(5) 0.4689(4) 0.3614(3) 0.0471(10) Uani 1 1 d . . . . .
H6 H 0.5576 0.4786 0.3007 0.056 Uiso 1 1 calc R . . . .
C7 C 0.7349(5) 0.5346(3) 0.4302(3) 0.0429(9) Uani 1 1 d . . . . .
H7 H 0.7981 0.5887 0.4167 0.051 Uiso 1 1 calc R . . . .
C8 C 0.7846(4) 0.5213(3) 0.5200(3) 0.0333(8) Uani 1 1 d . . . . .
H8 H 0.8819 0.5661 0.5681 0.040 Uiso 1 1 calc R . . . .
C9 C 0.8673(4) 0.4869(2) 0.7069(2) 0.0239(6) Uani 1 1 d . . . . .
C10 C 1.0097(5) 0.4737(3) 0.7244(3) 0.0343(8) Uani 1 1 d . . . . .
H10 H 1.0136 0.4183 0.6862 0.041 Uiso 1 1 calc R . . . .
C11 C 1.1471(5) 0.5420(3) 0.7980(3) 0.0421(9) Uani 1 1 d . . . . .
H11 H 1.2441 0.5326 0.8102 0.051 Uiso 1 1 calc R . . . .
C12 C 1.1424(5) 0.6232(3) 0.8533(3) 0.0383(9) Uani 1 1 d . . . . .
H12 H 1.2362 0.6696 0.9031 0.046 Uiso 1 1 calc R . . . .
C13 C 1.0019(5) 0.6369(3) 0.8362(3) 0.0354(8) Uani 1 1 d . . . . .
H13 H 0.9987 0.6923 0.8747 0.042 Uiso 1 1 calc R . . . .
C14 C 0.8657(4) 0.5702(3) 0.7632(3) 0.0303(7) Uani 1 1 d . . . . .
H14 H 0.7697 0.5808 0.7510 0.036 Uiso 1 1 calc R . . . .
C15 C 0.8568(5) 0.3271(3) 0.8986(3) 0.0397(9) Uani 1 1 d . . . . .
H15A H 0.7904 0.2807 0.9226 0.048 Uiso 1 1 calc R . . . .
H15B H 0.9695 0.3434 0.9368 0.048 Uiso 1 1 calc R . . . .
C16 C 0.8216(6) 0.4192(3) 0.9091(3) 0.0423(9) Uani 1 1 d . . . . .
H16A H 0.9059 0.4708 0.9006 0.051 Uiso 1 1 calc R . . . .
H16B H 0.8246 0.4416 0.9745 0.051 Uiso 1 1 calc R . . . .
C17 C 0.5002(6) 0.3805(3) 0.8905(3) 0.0443(10) Uani 1 1 d . . . . .
H17A H 0.5040 0.3244 0.9147 0.053 Uiso 1 1 calc R . . . .
H17B H 0.5373 0.4382 0.9458 0.053 Uiso 1 1 calc R . . . .
C18 C 0.3285(6) 0.3590(4) 0.8269(4) 0.0512(12) Uani 1 1 d . . . . .
H18A H 0.2700 0.3687 0.8692 0.061 Uiso 1 1 calc R . . . .
H18B H 0.3315 0.4083 0.7921 0.061 Uiso 1 1 calc R . . . .
C19 C 0.2333(5) 0.2594(3) 0.7547(3) 0.0414(10) Uani 1 1 d . . . . .
H19A H 0.1193 0.2482 0.7329 0.050 Uiso 1 1 calc R . . . .
H19B H 0.2484 0.2087 0.7850 0.050 Uiso 1 1 calc R . . . .
C20 C 0.1747(5) 0.1231(3) 0.5790(3) 0.0447(10) Uani 1 1 d . . . . .
H20A H 0.0803 0.0986 0.5959 0.054 Uiso 1 1 calc R . . . .
H20B H 0.1373 0.1219 0.5114 0.054 Uiso 1 1 calc R . . . .
C21 C 0.2628(5) 0.0552(3) 0.5901(3) 0.0437(10) Uani 1 1 d . . . . .
H21A H 0.2032 -0.0059 0.5370 0.052 Uiso 1 1 calc R . . . .
H21B H 0.2694 0.0386 0.6504 0.052 Uiso 1 1 calc R . . . .
C22 C 0.5499(5) 0.0327(3) 0.6426(3) 0.0403(9) Uani 1 1 d . . . . .
H22A H 0.5174 0.0219 0.6967 0.048 Uiso 1 1 calc R . . . .
H22B H 0.5099 -0.0313 0.5945 0.048 Uiso 1 1 calc R . . . .
C23 C 0.7317(6) 0.0775(3) 0.6775(4) 0.0453(10) Uani 1 1 d . . . . .
H23A H 0.7712 0.0241 0.6776 0.054 Uiso 1 1 calc R . . . .
H23B H 0.7621 0.1099 0.6314 0.054 Uiso 1 1 calc R . . . .
C24 C 0.8146(5) 0.1509(3) 0.7763(3) 0.0401(9) Uani 1 1 d . . . . .
H24A H 0.9252 0.1555 0.8030 0.048 Uiso 1 1 calc R . . . .
H24B H 0.7601 0.1279 0.8187 0.048 Uiso 1 1 calc R . . . .
C25 C 0.4704(5) 0.1327(3) 0.8535(3) 0.0332(8) Uani 1 1 d . . . . .
C26 C 0.4304(8) 0.0787(5) 0.9185(5) 0.0657(16) Uani 1 1 d . . . . .
H26A H 0.3646 0.0104 0.8827 0.099 Uiso 1 1 calc GR . . . .
H26B H 0.3717 0.1066 0.9502 0.099 Uiso 1 1 calc GR . . . .
H26C H 0.5278 0.0828 0.9664 0.099 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.84930(12) 0.24402(7) 0.47387(7) 0.0387(2) Uani 1 1 d . . . . .
O2 O 0.6828(5) 0.2052(3) 0.4524(4) 0.0771(13) Uani 1 1 d . . . . .
O3 O 0.9340(6) 0.2496(4) 0.5690(3) 0.0793(13) Uani 1 1 d . . . . .
O4 O 0.8848(5) 0.3399(3) 0.4653(4) 0.0788(13) Uani 1 1 d . . . . .
O5 O 0.8886(9) 0.1861(5) 0.4107(4) 0.115(2) Uani 1 1 d . . . . .
Cl2 Cl 0.30986(13) 0.30305(8) 0.06559(7) 0.0435(2) Uani 1 1 d . . . . .
O6 O 0.2829(6) 0.2815(4) 0.1460(3) 0.0781(13) Uani 1 1 d . . . . .
O7 O 0.2384(8) 0.3665(5) 0.0299(4) 0.0975(18) Uani 1 1 d . . . . .
O8A O 0.309(3) 0.2324(8) -0.0004(11) 0.163(10) Uani 0.63(2) 1 d . . P A 1
O8B O 0.168(3) 0.222(2) 0.000(2) 0.182(15) Uani 0.37(2) 1 d . . P A 2
O9A O 0.4697(10) 0.3806(9) 0.1059(7) 0.098(5) Uani 0.63(2) 1 d . . P A 1
O9B O 0.438(3) 0.284(3) 0.0547(16) 0.126(13) Uani 0.37(2) 1 d . . P A 2
N3 N -0.0712(8) -0.0099(4) 0.2521(6) 0.091(2) Uani 1 1 d . . . . .
C27 C 0.0718(7) 0.1692(4) 0.2669(4) 0.0663(16) Uani 1 1 d . . . . .
H27A H 0.1230 0.1735 0.2201 0.099 Uiso 1 1 calc GR . . . .
H27B H 0.1522 0.2019 0.3312 0.099 Uiso 1 1 calc GR . . . .
H27C H -0.0047 0.2006 0.2554 0.099 Uiso 1 1 calc GR . . . .
C28 C -0.0099(6) 0.0676(4) 0.2582(4) 0.0513(11) Uani 1 1 d . . . . .
N4 N 0.3550(12) 0.0565(8) 0.1605(12) 0.197(7) Uani 1 1 d . . . . .
C29 C 0.6026(10) 0.2074(7) 0.2195(6) 0.099(3) Uani 1 1 d . . . . .
H29A H 0.5901 0.2473 0.1762 0.149 Uiso 1 1 calc GR . . . .
H29B H 0.6894 0.1863 0.2181 0.149 Uiso 1 1 calc GR . . . .
H29C H 0.6268 0.2457 0.2843 0.149 Uiso 1 1 calc GR . . . .
C30 C 0.4626(9) 0.1261(6) 0.1908(7) 0.087(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 S1 2.3289(9) . ?
Ru1 S2 2.3160(8) . ?
Ru1 S3 2.3296(9) . ?
Ru1 S4 2.3328(9) . ?
Ru1 N2 2.133(3) . ?
Ru1 C1 2.037(3) . ?
S1 C15 1.835(4) . ?
S1 C24 1.822(4) . ?
S2 C16 1.834(5) . ?
S2 C17 1.807(4) . ?
S3 C19 1.821(4) . ?
S3 C20 1.839(5) . ?
S4 C21 1.829(4) . ?
S4 C22 1.809(4) . ?
O1 C2 1.204(5) . ?
N1 C3 1.355(5) . ?
N1 C4 1.475(4) . ?
N1 C8 1.332(5) . ?
N2 C25 1.135(5) . ?
C1 C2 1.503(5) . ?
C1 C4 1.370(5) . ?
C2 C3 1.499(5) . ?
C3 C5 1.369(5) . ?
C4 C9 1.470(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.376(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(5) . ?
C9 C14 1.402(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(6) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.522(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.541(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.516(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.518(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.536(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.524(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.458(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
Cl1 O2 1.424(4) . ?
Cl1 O3 1.422(4) . ?
Cl1 O4 1.422(4) . ?
Cl1 O5 1.401(5) . ?
Cl2 O6 1.404(4) . ?
Cl2 O7 1.435(5) . ?
Cl2 O8A 1.330(7) . ?
Cl2 O8B 1.45(2) . ?
Cl2 O9A 1.474(8) . ?
Cl2 O9B 1.390(13) . ?
N3 C28 1.108(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C28 1.452(7) . ?
N4 C30 1.122(12) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C30 1.393(11) . ?

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
S1 Ru1 S3 176.90(3) . . ?
S1 Ru1 S4 96.62(3) . . ?
S2 Ru1 S1 86.83(3) . . ?
S2 Ru1 S3 90.29(4) . . ?
S2 Ru1 S4 176.53(3) . . ?
S3 Ru1 S4 86.25(4) . . ?
N2 Ru1 S1 88.49(8) . . ?
N2 Ru1 S2 91.60(8) . . ?
N2 Ru1 S3 90.44(8) . . ?
N2 Ru1 S4 88.18(8) . . ?
C1 Ru1 S1 92.15(10) . . ?
C1 Ru1 S2 89.20(10) . . ?
C1 Ru1 S3 88.96(9) . . ?
C1 Ru1 S4 90.99(10) . . ?
C1 Ru1 N2 179.00(11) . . ?
C15 S1 Ru1 98.74(14) . . ?
C24 S1 Ru1 108.46(14) . . ?
C24 S1 C15 100.5(2) . . ?
C16 S2 Ru1 104.54(14) . . ?
C17 S2 Ru1 106.92(14) . . ?
C17 S2 C16 103.3(2) . . ?
C19 S3 Ru1 106.52(14) . . ?
C19 S3 C20 103.6(2) . . ?
C20 S3 Ru1 105.09(15) . . ?
C21 S4 Ru1 99.78(15) . . ?
C22 S4 Ru1 107.52(14) . . ?
C22 S4 C21 99.1(2) . . ?
C3 N1 C4 109.8(3) . . ?
C8 N1 C3 121.9(3) . . ?
C8 N1 C4 128.2(3) . . ?
C25 N2 Ru1 178.9(3) . . ?
C2 C1 Ru1 121.4(2) . . ?
C4 C1 Ru1 133.7(3) . . ?
C4 C1 C2 104.8(3) . . ?
O1 C2 C1 129.4(3) . . ?
O1 C2 C3 122.6(3) . . ?
C3 C2 C1 108.0(3) . . ?
N1 C3 C2 106.3(3) . . ?
N1 C3 C5 120.7(4) . . ?
C5 C3 C2 132.9(4) . . ?
C1 C4 N1 111.1(3) . . ?
C1 C4 C9 134.1(3) . . ?
C9 C4 N1 114.8(3) . . ?
C3 C5 H5 120.8 . . ?
C3 C5 C6 118.4(4) . . ?
C6 C5 H5 120.8 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0(4) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.5(4) . . ?
C8 C7 H7 120.2 . . ?
N1 C8 C7 119.3(4) . . ?
N1 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C10 C9 C4 121.2(3) . . ?
C10 C9 C14 118.8(3) . . ?
C14 C9 C4 120.0(3) . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 119.9(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.1(3) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.8(3) . . ?
C13 C14 H14 119.6 . . ?
S1 C15 H15A 109.7 . . ?
S1 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 S1 109.8(3) . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
S2 C16 H16A 108.9 . . ?
S2 C16 H16B 108.9 . . ?
C15 C16 S2 113.6(3) . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
S2 C17 H17A 109.6 . . ?
S2 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 S2 110.4(3) . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C17 C18 H18A 107.8 . . ?
C17 C18 H18B 107.8 . . ?
H18A C18 H18B 107.1 . . ?
C19 C18 C17 118.0(3) . . ?
C19 C18 H18A 107.8 . . ?
C19 C18 H18B 107.8 . . ?
S3 C19 H19A 109.5 . . ?
S3 C19 H19B 109.5 . . ?
C18 C19 S3 110.9(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.0 . . ?
S3 C20 H20A 108.8 . . ?
S3 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 S3 113.8(3) . . ?
C21 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
S4 C21 H21A 109.4 . . ?
S4 C21 H21B 109.4 . . ?
C20 C21 S4 111.4(3) . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
S4 C22 H22A 109.3 . . ?
S4 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 S4 111.5(3) . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C22 C23 H23A 108.4 . . ?
C22 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 C22 115.4(3) . . ?
C24 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
S1 C24 H24A 109.3 . . ?
S1 C24 H24B 109.3 . . ?
C23 C24 S1 111.7(3) . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
N2 C25 C26 178.9(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 Cl1 O2 110.9(3) . . ?
O4 Cl1 O2 105.1(3) . . ?
O4 Cl1 O3 108.8(3) . . ?
O5 Cl1 O2 110.2(4) . . ?
O5 Cl1 O3 109.6(3) . . ?
O5 Cl1 O4 112.2(4) . . ?
O6 Cl2 O7 114.7(3) . . ?
O6 Cl2 O8B 92.9(16) . . ?
O6 Cl2 O9A 103.5(4) . . ?
O7 Cl2 O8B 87.6(12) . . ?
O7 Cl2 O9A 92.4(6) . . ?
O8A Cl2 O6 118.2(5) . . ?
O8A Cl2 O7 115.3(9) . . ?
O8A Cl2 O9A 108.2(11) . . ?
O9B Cl2 O6 111.9(7) . . ?
O9B Cl2 O7 129.9(9) . . ?
O9B Cl2 O8B 107.5(17) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
N3 C28 C27 179.4(8) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
N4 C30 C29 172.6(14) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 98.1 24.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_complex_1a
_database_code_depnum_ccdc_archive 'CCDC 1832534'
_audit_update_record             
;
2018-03-26 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_audit_creation_date             2017-10-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5375)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H25 N3 O Ru S3, 2(Cl O4)'
_chemical_formula_sum            'C24 H25 Cl2 N3 O9 Ru S3'
_chemical_formula_weight         767.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9174(7)
_cell_length_b                   13.5973(8)
_cell_length_c                   21.5012(10)
_cell_angle_alpha                76.549(4)
_cell_angle_beta                 78.742(4)
_cell_angle_gamma                65.660(5)
_cell_volume                     3325.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7325
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.0730
_cell_measurement_theta_min      3.0251
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.774
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31577
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.137
_diffrn_reflns_theta_min         3.031
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11232
_reflns_number_total             15321
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         15321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0417P)²+4.5505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1127
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,
 H23B), C24(H24A,H24B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B),
 C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C28(H28), C29(H29), C30(H30), C31(H31),
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C39(H39), C40(H40),
 C41(H41), C42(H42)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.67851(2) 0.83748(2) 0.14233(2) 0.03164(8) Uani 1 1 d . . . . .
S1 S 0.53402(8) 0.85759(8) 0.23231(4) 0.0381(2) Uani 1 1 d . . . . .
S2 S 0.69911(8) 0.98724(9) 0.16131(5) 0.0420(2) Uani 1 1 d . . . . .
S3 S 0.53554(7) 0.95695(7) 0.08038(4) 0.03139(19) Uani 1 1 d . . . . .
O1 O 0.7056(2) 0.7918(2) -0.01562(13) 0.0438(7) Uani 1 1 d . . . . .
N1 N 0.9517(3) 0.8289(3) -0.01307(15) 0.0377(7) Uani 1 1 d . . . . .
N2 N 0.6701(3) 0.6917(3) 0.13257(14) 0.0357(7) Uani 1 1 d . . . . .
N3 N 0.8105(3) 0.7195(3) 0.19390(14) 0.0403(8) Uani 1 1 d . . . . .
C1 C 0.7958(3) 0.8297(3) 0.06183(16) 0.0332(8) Uani 1 1 d . . . . .
C2 C 0.7826(3) 0.8074(3) -0.00068(17) 0.0349(8) Uani 1 1 d . . . . .
C3 C 0.8864(3) 0.8089(3) -0.04626(18) 0.0359(8) Uani 1 1 d . . . . .
C4 C 0.8952(3) 0.8408(3) 0.05210(18) 0.0394(9) Uani 1 1 d . . . . .
H4 H 0.9263 0.8550 0.0840 0.047 Uiso 1 1 calc R . . . .
C5 C 0.9182(3) 0.7971(3) -0.10892(19) 0.0430(9) Uani 1 1 d . . . . .
H5 H 0.8718 0.7830 -0.1323 0.052 Uiso 1 1 calc R . . . .
C6 C 1.0212(4) 0.8062(4) -0.1381(2) 0.0500(11) Uani 1 1 d . . . . .
H6 H 1.0462 0.7984 -0.1819 0.060 Uiso 1 1 calc R . . . .
C7 C 1.0857(4) 0.8265(4) -0.1030(2) 0.0581(12) Uani 1 1 d . . . . .
H7 H 1.1558 0.8327 -0.1227 0.070 Uiso 1 1 calc R . . . .
C8 C 1.0501(3) 0.8379(4) -0.0396(2) 0.0508(11) Uani 1 1 d . . . . .
H8 H 1.0949 0.8520 -0.0153 0.061 Uiso 1 1 calc R . . . .
C9 C 0.5961(3) 0.6829(3) 0.10033(18) 0.0414(9) Uani 1 1 d . . . . .
H9 H 0.5422 0.7478 0.0791 0.050 Uiso 1 1 calc R . . . .
C10 C 0.5953(4) 0.5837(4) 0.0968(2) 0.0503(11) Uani 1 1 d . . . . .
H10 H 0.5414 0.5805 0.0737 0.060 Uiso 1 1 calc R . . . .
C11 C 0.6737(4) 0.4882(4) 0.1273(2) 0.0609(13) Uani 1 1 d . . . . .
H11 H 0.6752 0.4186 0.1252 0.073 Uiso 1 1 calc R . . . .
C12 C 0.7490(4) 0.4970(4) 0.1605(2) 0.0527(11) Uani 1 1 d . . . . .
H12 H 0.8034 0.4328 0.1820 0.063 Uiso 1 1 calc R . . . .
C13 C 0.7465(3) 0.5977(3) 0.16314(18) 0.0402(9) Uani 1 1 d . . . . .
C14 C 0.8247(3) 0.6142(3) 0.19761(18) 0.0414(9) Uani 1 1 d . . . . .
C15 C 0.9096(4) 0.5281(4) 0.2302(2) 0.0550(12) Uani 1 1 d . . . . .
H15 H 0.9174 0.4547 0.2327 0.066 Uiso 1 1 calc R . . . .
C16 C 0.9824(4) 0.5501(4) 0.2589(2) 0.0615(14) Uani 1 1 d . . . . .
H16 H 1.0407 0.4920 0.2816 0.074 Uiso 1 1 calc R . . . .
C17 C 0.9698(4) 0.6562(4) 0.2545(2) 0.0575(13) Uani 1 1 d . . . . .
H17 H 1.0197 0.6726 0.2737 0.069 Uiso 1 1 calc R . . . .
C18 C 0.8833(3) 0.7398(4) 0.22157(19) 0.0487(11) Uani 1 1 d . . . . .
H18 H 0.8752 0.8135 0.2184 0.058 Uiso 1 1 calc R . . . .
C19 C 0.5236(3) 0.9806(4) 0.25863(19) 0.0465(10) Uani 1 1 d . . . . .
H19A H 0.4639 1.0456 0.2369 0.056 Uiso 1 1 calc R . . . .
H19B H 0.5001 0.9748 0.3056 0.056 Uiso 1 1 calc R . . . .
C20 C 0.6343(4) 0.9962(4) 0.2439(2) 0.0531(11) Uani 1 1 d . . . . .
H20A H 0.6887 0.9400 0.2732 0.064 Uiso 1 1 calc R . . . .
H20B H 0.6211 1.0689 0.2529 0.064 Uiso 1 1 calc R . . . .
C21 C 0.5942(4) 1.1092(3) 0.1177(2) 0.0473(10) Uani 1 1 d . . . . .
H21A H 0.5238 1.1381 0.1472 0.057 Uiso 1 1 calc R . . . .
H21B H 0.6259 1.1667 0.1026 0.057 Uiso 1 1 calc R . . . .
C22 C 0.5648(3) 1.0819(3) 0.06035(19) 0.0417(9) Uani 1 1 d . . . . .
H22A H 0.6292 1.0731 0.0257 0.050 Uiso 1 1 calc R . . . .
H22B H 0.4968 1.1438 0.0438 0.050 Uiso 1 1 calc R . . . .
C23 C 0.4026(3) 0.9996(3) 0.13453(17) 0.0342(8) Uani 1 1 d . . . . .
H23A H 0.3921 1.0674 0.1491 0.041 Uiso 1 1 calc R . . . .
H23B H 0.3371 1.0159 0.1111 0.041 Uiso 1 1 calc R . . . .
C24 C 0.4048(3) 0.9112(3) 0.19237(17) 0.0361(8) Uani 1 1 d . . . . .
H24A H 0.3974 0.8500 0.1785 0.043 Uiso 1 1 calc R . . . .
H24B H 0.3377 0.9411 0.2238 0.043 Uiso 1 1 calc R . . . .
Ru2 Ru 0.26659(2) 0.63883(2) 0.37987(2) 0.02599(7) Uani 1 1 d . . . . .
S4 S 0.24260(8) 0.50210(7) 0.33975(4) 0.0328(2) Uani 1 1 d . . . . .
S5 S 0.37699(8) 0.66379(8) 0.28487(5) 0.0400(2) Uani 1 1 d . . . . .
S6 S 0.42982(7) 0.50496(7) 0.41954(4) 0.02872(18) Uani 1 1 d . . . . .
O2 O 0.3227(2) 0.6778(2) 0.52535(14) 0.0472(7) Uani 1 1 d . . . . .
N4 N 0.3062(3) 0.9171(3) 0.42295(18) 0.0451(8) Uani 1 1 d . . . . .
N5 N 0.1558(2) 0.6198(2) 0.46204(13) 0.0261(6) Uani 1 1 d . . . . .
N6 N 0.1112(2) 0.7601(2) 0.35402(14) 0.0326(7) Uani 1 1 d . . . . .
C25 C 0.2918(3) 0.7574(3) 0.41266(18) 0.0314(8) Uani 1 1 d . . . . .
C26 C 0.3139(3) 0.7506(3) 0.4792(2) 0.0372(8) Uani 1 1 d . . . . .
C27 C 0.3222(3) 0.8575(3) 0.4821(2) 0.0428(9) Uani 1 1 d . . . . .
C28 C 0.2874(3) 0.8566(3) 0.3824(2) 0.0401(9) Uani 1 1 d . . . . .
H28 H 0.2734 0.8843 0.3387 0.048 Uiso 1 1 calc R . . . .
C29 C 0.3421(4) 0.8965(4) 0.5293(3) 0.0556(12) Uani 1 1 d . . . . .
H29 H 0.3530 0.8543 0.5712 0.067 Uiso 1 1 calc R . . . .
C30 C 0.3463(4) 1.0003(4) 0.5146(3) 0.0694(16) Uani 1 1 d . . . . .
H30 H 0.3610 1.0295 0.5464 0.083 Uiso 1 1 calc R . . . .
C31 C 0.3292(4) 1.0597(4) 0.4544(4) 0.0743(18) Uani 1 1 d . . . . .
H31 H 0.3314 1.1307 0.4446 0.089 Uiso 1 1 calc R . . . .
C32 C 0.3087(4) 1.0179(3) 0.4076(3) 0.0621(14) Uani 1 1 d . . . . .
H32 H 0.2967 1.0592 0.3656 0.074 Uiso 1 1 calc R . . . .
C33 C 0.1832(3) 0.5471(3) 0.51632(17) 0.0346(8) Uani 1 1 d . . . . .
H33 H 0.2614 0.5016 0.5198 0.042 Uiso 1 1 calc R . . . .
C34 C 0.1045(3) 0.5350(3) 0.56666(19) 0.0442(10) Uani 1 1 d . . . . .
H34 H 0.1279 0.4819 0.6040 0.053 Uiso 1 1 calc R . . . .
C35 C -0.0088(4) 0.6005(4) 0.5627(2) 0.0538(12) Uani 1 1 d . . . . .
H35 H -0.0652 0.5934 0.5972 0.065 Uiso 1 1 calc R . . . .
C36 C -0.0393(3) 0.6769(4) 0.5078(2) 0.0477(11) Uani 1 1 d . . . . .
H36 H -0.1173 0.7232 0.5041 0.057 Uiso 1 1 calc R . . . .
C37 C 0.0433(3) 0.6858(3) 0.45830(17) 0.0317(8) Uani 1 1 d . . . . .
C38 C 0.0197(3) 0.7657(3) 0.39805(17) 0.0319(8) Uani 1 1 d . . . . .
C39 C -0.0885(3) 0.8453(3) 0.3879(2) 0.0444(10) Uani 1 1 d . . . . .
H39 H -0.1519 0.8475 0.4194 0.053 Uiso 1 1 calc R . . . .
C40 C -0.1030(3) 0.9210(3) 0.3319(2) 0.0490(11) Uani 1 1 d . . . . .
H40 H -0.1762 0.9761 0.3244 0.059 Uiso 1 1 calc R . . . .
C41 C -0.0106(4) 0.9156(3) 0.2875(2) 0.0531(12) Uani 1 1 d . . . . .
H41 H -0.0189 0.9673 0.2486 0.064 Uiso 1 1 calc R . . . .
C42 C 0.0950(3) 0.8346(3) 0.29922(19) 0.0438(10) Uani 1 1 d . . . . .
H42 H 0.1586 0.8311 0.2676 0.053 Uiso 1 1 calc R . . . .
C43 C 0.3240(4) 0.4967(4) 0.2611(2) 0.0570(12) Uani 1 1 d . . . . .
H43A H 0.3998 0.4360 0.2650 0.068 Uiso 1 1 calc R . . . .
H43B H 0.2841 0.4803 0.2324 0.068 Uiso 1 1 calc R . . . .
C44 C 0.3405(5) 0.5991(4) 0.23159(19) 0.0625(14) Uani 1 1 d . . . . .
H44A H 0.2693 0.6521 0.2134 0.075 Uiso 1 1 calc R . . . .
H44B H 0.4019 0.5836 0.1953 0.075 Uiso 1 1 calc R . . . .
C45 C 0.5243(3) 0.5690(4) 0.2968(2) 0.0663(15) Uani 1 1 d . . . . .
H45A H 0.5426 0.5043 0.2768 0.080 Uiso 1 1 calc R . . . .
H45B H 0.5769 0.6056 0.2743 0.080 Uiso 1 1 calc R . . . .
C46 C 0.5449(3) 0.5319(4) 0.3646(2) 0.0510(11) Uani 1 1 d . . . . .
H46A H 0.5602 0.5882 0.3791 0.061 Uiso 1 1 calc R . . . .
H46B H 0.6149 0.4640 0.3679 0.061 Uiso 1 1 calc R . . . .
C47 C 0.4422(3) 0.3777(3) 0.39826(19) 0.0376(9) Uani 1 1 d . . . . .
H47A H 0.4964 0.3642 0.3587 0.045 Uiso 1 1 calc R . . . .
H47B H 0.4750 0.3164 0.4332 0.045 Uiso 1 1 calc R . . . .
C48 C 0.3322(4) 0.3774(3) 0.3873(2) 0.0448(10) Uani 1 1 d . . . . .
H48A H 0.2886 0.3648 0.4296 0.054 Uiso 1 1 calc R . . . .
H48B H 0.3491 0.3151 0.3654 0.054 Uiso 1 1 calc R . . . .
Cl1 Cl 0.79817(9) 0.14153(9) 0.89884(5) 0.0517(3) Uani 1 1 d . . . . .
O3 O 0.8263(3) 0.0750(3) 0.85007(19) 0.0820(11) Uani 1 1 d . . . . .
O4 O 0.8625(4) 0.2078(4) 0.8833(2) 0.1078(17) Uani 1 1 d . . . . .
O5 O 0.6786(3) 0.2070(3) 0.90230(19) 0.0746(10) Uani 1 1 d . . . . .
O6 O 0.8232(4) 0.0718(3) 0.95904(18) 0.0864(12) Uani 1 1 d . . . . .
Cl2 Cl 0.31081(11) 0.76150(8) 0.73390(6) 0.0602(3) Uani 1 1 d . . . . .
O7 O 0.2187(4) 0.8398(3) 0.7605(3) 0.1124(17) Uani 1 1 d . . . . .
O8 O 0.2789(6) 0.6842(4) 0.7181(3) 0.144(2) Uani 1 1 d . . . . .
O9 O 0.3580(5) 0.8165(4) 0.6787(2) 0.127(2) Uani 1 1 d . . . . .
O10 O 0.3909(5) 0.7047(5) 0.7741(4) 0.187(4) Uani 1 1 d . . . . .
Cl3 Cl 0.64372(8) 0.75988(7) 0.41436(4) 0.0371(2) Uani 1 1 d . . . . .
O11 O 0.7140(3) 0.7394(3) 0.46306(15) 0.0585(9) Uani 1 1 d . . . . .
O12 O 0.5665(3) 0.7055(4) 0.44023(19) 0.0823(12) Uani 1 1 d . . . . .
O13 O 0.5781(4) 0.8732(3) 0.40089(19) 0.0888(14) Uani 1 1 d . . . . .
O14 O 0.7080(3) 0.7182(3) 0.35933(17) 0.0808(11) Uani 1 1 d . . . . .
Cl4 Cl 0.78860(14) 0.76392(13) 0.74484(7) 0.0865(5) Uani 1 1 d . . . . .
O15 O 0.8947(6) 0.7047(5) 0.7670(4) 0.234(5) Uani 1 1 d . . . . .
O16 O 0.7915(4) 0.7345(3) 0.68718(19) 0.0905(13) Uani 1 1 d . . . . .
O17 O 0.7694(4) 0.8785(4) 0.7354(3) 0.119(2) Uani 1 1 d . . . . .
O18 O 0.7031(8) 0.7555(6) 0.7890(4) 0.227(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 S1 2.3910(10) . ?
Ru1 S2 2.2934(11) . ?
Ru1 S3 2.3032(8) . ?
Ru1 N2 2.089(3) . ?
Ru1 N3 2.089(3) . ?
Ru1 C1 2.057(4) . ?
S1 C19 1.834(5) . ?
S1 C24 1.823(3) . ?
S2 C20 1.819(4) . ?
S2 C21 1.840(4) . ?
S3 C22 1.827(4) . ?
S3 C23 1.831(4) . ?
O1 C2 1.212(4) . ?
N1 C3 1.345(5) . ?
N1 C4 1.460(5) . ?
N1 C8 1.331(5) . ?
N2 C9 1.342(5) . ?
N2 C13 1.365(4) . ?
N3 C14 1.351(5) . ?
N3 C18 1.351(5) . ?
C1 C2 1.499(5) . ?
C1 C4 1.326(5) . ?
C2 C3 1.503(5) . ?
C3 C5 1.356(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.398(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.368(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.374(6) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.373(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.371(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.370(6) . ?
C13 C14 1.475(6) . ?
C14 C15 1.387(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.366(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(5) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.493(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.521(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.511(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
Ru2 S4 2.3711(10) . ?
Ru2 S5 2.2935(10) . ?
Ru2 S6 2.3028(8) . ?
Ru2 N5 2.083(3) . ?
Ru2 N6 2.083(3) . ?
Ru2 C25 2.062(4) . ?
S4 C43 1.808(4) . ?
S4 C48 1.816(4) . ?
S5 C44 1.825(5) . ?
S5 C45 1.834(4) . ?
S6 C46 1.817(4) . ?
S6 C47 1.828(4) . ?
O2 C26 1.213(4) . ?
N4 C27 1.342(5) . ?
N4 C28 1.441(5) . ?
N4 C32 1.345(5) . ?
N5 C33 1.342(4) . ?
N5 C37 1.365(4) . ?
N6 C38 1.349(4) . ?
N6 C42 1.351(4) . ?
C25 C26 1.488(5) . ?
C25 C28 1.339(5) . ?
C26 C27 1.517(5) . ?
C27 C29 1.358(6) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.393(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.361(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.377(8) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.362(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.372(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.374(5) . ?
C37 C38 1.476(5) . ?
C38 C39 1.391(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.378(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.363(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.380(5) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.472(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.468(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.487(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
Cl1 O3 1.439(4) . ?
Cl1 O4 1.408(4) . ?
Cl1 O5 1.426(4) . ?
Cl1 O6 1.421(3) . ?
Cl2 O7 1.360(4) . ?
Cl2 O8 1.402(5) . ?
Cl2 O9 1.421(4) . ?
Cl2 O10 1.340(5) . ?
Cl3 O11 1.424(3) . ?
Cl3 O12 1.432(4) . ?
Cl3 O13 1.410(3) . ?
Cl3 O14 1.397(4) . ?
Cl4 O15 1.386(5) . ?
Cl4 O16 1.378(4) . ?
Cl4 O17 1.444(5) . ?
Cl4 O18 1.333(7) . ?

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
S2 Ru1 S1 87.83(4) . . ?
S2 Ru1 S3 87.74(4) . . ?
S3 Ru1 S1 86.97(3) . . ?
N2 Ru1 S1 91.17(9) . . ?
N2 Ru1 S2 174.18(8) . . ?
N2 Ru1 S3 97.93(8) . . ?
N2 Ru1 N3 77.91(13) . . ?
N3 Ru1 S1 95.29(9) . . ?
N3 Ru1 S2 96.47(10) . . ?
N3 Ru1 S3 175.28(10) . . ?
C1 Ru1 S1 176.25(10) . . ?
C1 Ru1 S2 90.73(11) . . ?
C1 Ru1 S3 89.52(9) . . ?
C1 Ru1 N2 90.61(13) . . ?
C1 Ru1 N3 88.31(12) . . ?
C19 S1 Ru1 103.63(14) . . ?
C24 S1 Ru1 101.40(12) . . ?
C24 S1 C19 100.94(19) . . ?
C20 S2 Ru1 103.02(17) . . ?
C20 S2 C21 100.8(2) . . ?
C21 S2 Ru1 107.00(14) . . ?
C22 S3 Ru1 103.23(12) . . ?
C22 S3 C23 101.09(19) . . ?
C23 S3 Ru1 107.35(11) . . ?
C3 N1 C4 109.3(3) . . ?
C8 N1 C3 122.1(4) . . ?
C8 N1 C4 128.6(3) . . ?
C9 N2 Ru1 126.2(3) . . ?
C9 N2 C13 118.0(4) . . ?
C13 N2 Ru1 115.9(3) . . ?
C14 N3 Ru1 116.0(3) . . ?
C14 N3 C18 118.4(3) . . ?
C18 N3 Ru1 125.6(3) . . ?
C2 C1 Ru1 124.2(3) . . ?
C4 C1 Ru1 130.7(3) . . ?
C4 C1 C2 105.1(3) . . ?
O1 C2 C1 129.9(3) . . ?
O1 C2 C3 123.2(3) . . ?
C1 C2 C3 107.0(3) . . ?
N1 C3 C2 106.1(3) . . ?
N1 C3 C5 121.2(4) . . ?
C5 C3 C2 132.6(4) . . ?
N1 C4 H4 123.7 . . ?
C1 C4 N1 112.5(3) . . ?
C1 C4 H4 123.7 . . ?
C3 C5 H5 121.0 . . ?
C3 C5 C6 117.9(4) . . ?
C6 C5 H5 121.0 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.4(4) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(4) . . ?
C8 C7 H7 119.7 . . ?
N1 C8 C7 118.6(4) . . ?
N1 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
N2 C9 H9 118.7 . . ?
N2 C9 C10 122.6(4) . . ?
C10 C9 H9 118.7 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.5(4) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 120.9 . . ?
C12 C11 C10 118.1(4) . . ?
C12 C11 H11 120.9 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
N2 C13 C12 121.3(4) . . ?
N2 C13 C14 114.8(4) . . ?
C12 C13 C14 123.9(4) . . ?
N3 C14 C13 115.4(3) . . ?
N3 C14 C15 121.7(4) . . ?
C15 C14 C13 122.9(4) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.3(5) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.3(4) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.4(4) . . ?
C18 C17 H17 120.3 . . ?
N3 C18 C17 121.9(5) . . ?
N3 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
S1 C19 H19A 109.2 . . ?
S1 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 S1 112.0(3) . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
S2 C20 H20A 108.7 . . ?
S2 C20 H20B 108.7 . . ?
C19 C20 S2 114.1(3) . . ?
C19 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
S2 C21 H21A 109.4 . . ?
S2 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 S2 111.1(3) . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
S3 C22 H22A 109.0 . . ?
S3 C22 H22B 109.0 . . ?
C21 C22 S3 112.8(3) . . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
S3 C23 H23A 109.4 . . ?
S3 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 S3 111.0(2) . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
S1 C24 H24A 108.8 . . ?
S1 C24 H24B 108.8 . . ?
C23 C24 S1 113.8(3) . . ?
C23 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
S5 Ru2 S4 87.35(4) . . ?
S5 Ru2 S6 87.82(3) . . ?
S6 Ru2 S4 87.88(3) . . ?
N5 Ru2 S4 90.56(8) . . ?
N5 Ru2 S5 175.59(8) . . ?
N5 Ru2 S6 95.99(7) . . ?
N6 Ru2 S4 94.14(9) . . ?
N6 Ru2 S5 97.95(9) . . ?
N6 Ru2 S6 173.96(9) . . ?
N6 Ru2 N5 78.32(11) . . ?
C25 Ru2 S4 178.23(10) . . ?
C25 Ru2 S5 90.97(10) . . ?
C25 Ru2 S6 91.50(9) . . ?
C25 Ru2 N5 91.15(12) . . ?
C25 Ru2 N6 86.63(12) . . ?
C43 S4 Ru2 105.48(17) . . ?
C43 S4 C48 101.9(2) . . ?
C48 S4 Ru2 101.85(14) . . ?
C44 S5 Ru2 103.57(15) . . ?
C44 S5 C45 101.3(3) . . ?
C45 S5 Ru2 106.70(14) . . ?
C46 S6 Ru2 103.81(13) . . ?
C46 S6 C47 100.9(2) . . ?
C47 S6 Ru2 106.03(12) . . ?
C27 N4 C28 109.8(3) . . ?
C27 N4 C32 122.0(4) . . ?
C32 N4 C28 128.3(4) . . ?
C33 N5 Ru2 126.9(2) . . ?
C33 N5 C37 117.5(3) . . ?
C37 N5 Ru2 115.6(2) . . ?
C38 N6 Ru2 115.6(2) . . ?
C38 N6 C42 118.0(3) . . ?
C42 N6 Ru2 126.3(3) . . ?
C26 C25 Ru2 125.5(3) . . ?
C28 C25 Ru2 129.9(3) . . ?
C28 C25 C26 104.5(3) . . ?
O2 C26 C25 130.0(4) . . ?
O2 C26 C27 122.8(4) . . ?
C25 C26 C27 107.2(3) . . ?
N4 C27 C26 105.5(4) . . ?
N4 C27 C29 121.1(4) . . ?
C29 C27 C26 133.4(4) . . ?
N4 C28 H28 123.5 . . ?
C25 C28 N4 113.0(4) . . ?
C25 C28 H28 123.5 . . ?
C27 C29 H29 121.0 . . ?
C27 C29 C30 118.1(5) . . ?
C30 C29 H29 121.0 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.9(5) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.6(5) . . ?
C32 C31 H31 119.7 . . ?
N4 C32 C31 118.3(5) . . ?
N4 C32 H32 120.8 . . ?
C31 C32 H32 120.8 . . ?
N5 C33 H33 118.3 . . ?
N5 C33 C34 123.4(3) . . ?
C34 C33 H33 118.3 . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.2(4) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 120.6 . . ?
C34 C35 C36 118.7(4) . . ?
C36 C35 H35 120.6 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.9(4) . . ?
C37 C36 H36 120.1 . . ?
N5 C37 C36 121.3(3) . . ?
N5 C37 C38 114.6(3) . . ?
C36 C37 C38 124.1(3) . . ?
N6 C38 C37 115.7(3) . . ?
N6 C38 C39 121.6(3) . . ?
C39 C38 C37 122.6(3) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.4(4) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 120.5 . . ?
C41 C40 C39 119.0(3) . . ?
C41 C40 H40 120.5 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.6(4) . . ?
C42 C41 H41 120.2 . . ?
N6 C42 C41 122.3(4) . . ?
N6 C42 H42 118.8 . . ?
C41 C42 H42 118.8 . . ?
S4 C43 H43A 108.9 . . ?
S4 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
C44 C43 S4 113.4(3) . . ?
C44 C43 H43A 108.9 . . ?
C44 C43 H43B 108.9 . . ?
S5 C44 H44A 108.3 . . ?
S5 C44 H44B 108.3 . . ?
C43 C44 S5 116.0(3) . . ?
C43 C44 H44A 108.3 . . ?
C43 C44 H44B 108.3 . . ?
H44A C44 H44B 107.4 . . ?
S5 C45 H45A 108.8 . . ?
S5 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
C46 C45 S5 113.7(3) . . ?
C46 C45 H45A 108.8 . . ?
C46 C45 H45B 108.8 . . ?
S6 C46 H46A 108.4 . . ?
S6 C46 H46B 108.4 . . ?
C45 C46 S6 115.7(3) . . ?
C45 C46 H46A 108.4 . . ?
C45 C46 H46B 108.4 . . ?
H46A C46 H46B 107.4 . . ?
S6 C47 H47A 108.7 . . ?
S6 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
C48 C47 S6 114.2(3) . . ?
C48 C47 H47A 108.7 . . ?
C48 C47 H47B 108.7 . . ?
S4 C48 H48A 108.6 . . ?
S4 C48 H48B 108.6 . . ?
C47 C48 S4 114.8(3) . . ?
C47 C48 H48A 108.6 . . ?
C47 C48 H48B 108.6 . . ?
H48A C48 H48B 107.5 . . ?
O4 Cl1 O3 109.7(3) . . ?
O4 Cl1 O5 110.8(3) . . ?
O4 Cl1 O6 110.1(3) . . ?
O5 Cl1 O3 108.3(2) . . ?
O6 Cl1 O3 108.9(3) . . ?
O6 Cl1 O5 108.9(3) . . ?
O7 Cl2 O8 110.8(4) . . ?
O7 Cl2 O9 106.7(3) . . ?
O8 Cl2 O9 111.8(3) . . ?
O10 Cl2 O7 112.6(5) . . ?
O10 Cl2 O8 105.9(4) . . ?
O10 Cl2 O9 109.1(4) . . ?
O11 Cl3 O12 107.2(2) . . ?
O13 Cl3 O11 109.2(2) . . ?
O13 Cl3 O12 107.8(3) . . ?
O14 Cl3 O11 111.7(2) . . ?
O14 Cl3 O12 108.6(2) . . ?
O14 Cl3 O13 112.3(2) . . ?
O15 Cl4 O17 107.3(4) . . ?
O16 Cl4 O15 108.2(3) . . ?
O16 Cl4 O17 110.3(3) . . ?
O18 Cl4 O15 112.5(6) . . ?
O18 Cl4 O16 114.9(5) . . ?
O18 Cl4 O17 103.4(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 206.3 38.8 ?
2 -0.877 0.500 0.000 371.2 71.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_complex_1b
_database_code_depnum_ccdc_archive 'CCDC 1832536'
_audit_update_record             
;
2018-03-26 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_audit_creation_date             2017-10-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H29 N3 O Ru S3, 2(Cl O4), 2(C2 H3 N)'
_chemical_formula_sum            'C34 H35 Cl2 N5 O9 Ru S3'
_chemical_formula_weight         925.82
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 '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'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.0052(2)
_cell_length_b                   14.0258(2)
_cell_length_c                   20.0904(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.910(2)
_cell_angle_gamma                90
_cell_volume                     3775.81(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9076
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      71.6285
_cell_measurement_theta_min      3.2955
_shelx_estimated_absorpt_T_max   0.688
_shelx_estimated_absorpt_T_min   0.222
_exptl_absorpt_coefficient_mu    6.735
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14616
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.772
_diffrn_reflns_theta_min         3.298
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6913
_reflns_number_total             7179
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.636
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         7179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²+8.9302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0875
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C34B)=Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(1)
 Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,
 H29B), C30(H30A,H30B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23),
  C24(H24)
3.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C34A(H34A,H34B,H34C), C34B(H34D,H34E,H34F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.81259(2) 0.70466(2) 0.39288(2) 0.01002(7) Uani 1 1 d . . . . .
S1 S 0.98246(5) 0.74714(5) 0.43832(3) 0.01747(14) Uani 1 1 d . . . . .
S2 S 0.81650(5) 0.77552(5) 0.28999(3) 0.01388(13) Uani 1 1 d . . . . .
S3 S 0.77455(5) 0.85301(5) 0.42795(3) 0.01486(13) Uani 1 1 d . . . . .
O1 O 0.60398(17) 0.71227(18) 0.45458(11) 0.0304(5) Uani 1 1 d . . . . .
N1 N 0.49296(17) 0.66642(17) 0.28169(13) 0.0204(5) Uani 1 1 d . . . . .
N2 N 0.81585(16) 0.62900(17) 0.48360(11) 0.0160(5) Uani 1 1 d . . . . .
N3 N 0.85598(16) 0.56838(16) 0.37102(12) 0.0156(4) Uani 1 1 d . . . . .
C1 C 0.65879(19) 0.67817(18) 0.35149(14) 0.0136(5) Uani 1 1 d . . . . .
C2 C 0.5875(2) 0.6941(2) 0.39348(16) 0.0194(6) Uani 1 1 d . . . . .
C3 C 0.4832(2) 0.6865(2) 0.34520(16) 0.0229(6) Uani 1 1 d . . . . .
C4 C 0.60030(19) 0.66030(19) 0.28628(14) 0.0160(5) Uani 1 1 d . . . . .
C5 C 0.3917(2) 0.6989(3) 0.3552(2) 0.0324(8) Uani 1 1 d . . . . .
H5 H 0.3854 0.7132 0.4000 0.039 Uiso 1 1 calc R . . . .
C6 C 0.3075(3) 0.6899(3) 0.2976(2) 0.0389(9) Uani 1 1 d . . . . .
H6 H 0.2427 0.6983 0.3027 0.047 Uiso 1 1 calc R . . . .
C7 C 0.3187(2) 0.6690(3) 0.2333(2) 0.0385(9) Uani 1 1 d . . . . .
H7 H 0.2614 0.6625 0.1942 0.046 Uiso 1 1 calc R . . . .
C8 C 0.4134(2) 0.6573(2) 0.22552(18) 0.0283(7) Uani 1 1 d . . . . .
H8 H 0.4216 0.6430 0.1813 0.034 Uiso 1 1 calc R . . . .
C9 C 0.6244(2) 0.6411(2) 0.22110(14) 0.0183(6) Uani 1 1 d . . . . .
C10 C 0.6766(2) 0.5586(2) 0.21459(15) 0.0234(6) Uani 1 1 d . . . . .
H10 H 0.6905 0.5120 0.2504 0.028 Uiso 1 1 calc R . . . .
C11 C 0.7083(3) 0.5443(3) 0.15583(18) 0.0362(8) Uani 1 1 d . . . . .
H11 H 0.7454 0.4889 0.1519 0.043 Uiso 1 1 calc R . . . .
C12 C 0.6852(3) 0.6115(4) 0.10310(17) 0.0430(11) Uani 1 1 d . . . . .
H12 H 0.7076 0.6025 0.0632 0.052 Uiso 1 1 calc R . . . .
C13 C 0.6301(3) 0.6914(3) 0.10773(17) 0.0401(9) Uani 1 1 d . . . . .
H13 H 0.6129 0.7360 0.0706 0.048 Uiso 1 1 calc R . . . .
C14 C 0.5999(2) 0.7065(2) 0.16671(16) 0.0285(7) Uani 1 1 d . . . . .
H14 H 0.5623 0.7618 0.1700 0.034 Uiso 1 1 calc R . . . .
C15 C 0.8010(2) 0.6655(2) 0.54171(14) 0.0211(6) Uani 1 1 d . . . . .
H15 H 0.7867 0.7316 0.5427 0.025 Uiso 1 1 calc R . . . .
C16 C 0.8054(2) 0.6116(3) 0.59999(16) 0.0295(7) Uani 1 1 d . . . . .
H16 H 0.7955 0.6403 0.6403 0.035 Uiso 1 1 calc R . . . .
C17 C 0.8245(3) 0.5150(3) 0.59844(17) 0.0348(8) Uani 1 1 d . . . . .
H17 H 0.8272 0.4760 0.6376 0.042 Uiso 1 1 calc R . . . .
C18 C 0.8397(2) 0.4761(2) 0.53964(17) 0.0299(7) Uani 1 1 d . . . . .
H18 H 0.8525 0.4098 0.5376 0.036 Uiso 1 1 calc R . . . .
C19 C 0.8363(2) 0.5348(2) 0.48281(15) 0.0192(6) Uani 1 1 d . . . . .
C20 C 0.8577(2) 0.5002(2) 0.41929(15) 0.0197(6) Uani 1 1 d . . . . .
C21 C 0.8821(3) 0.4060(2) 0.40948(18) 0.0302(7) Uani 1 1 d . . . . .
H21 H 0.8802 0.3587 0.4429 0.036 Uiso 1 1 calc R . . . .
C22 C 0.9091(3) 0.3823(2) 0.3509(2) 0.0360(8) Uani 1 1 d . . . . .
H22 H 0.9255 0.3183 0.3433 0.043 Uiso 1 1 calc R . . . .
C23 C 0.9120(2) 0.4523(2) 0.30351(18) 0.0296(7) Uani 1 1 d . . . . .
H23 H 0.9329 0.4378 0.2637 0.035 Uiso 1 1 calc R . . . .
C24 C 0.8842(2) 0.5440(2) 0.31477(16) 0.0207(6) Uani 1 1 d . . . . .
H24 H 0.8849 0.5918 0.2814 0.025 Uiso 1 1 calc R . . . .
C25 C 1.0199(2) 0.7672(2) 0.35999(15) 0.0227(6) Uani 1 1 d . . . . .
H25A H 1.0839 0.8025 0.3725 0.027 Uiso 1 1 calc R . . . .
H25B H 1.0313 0.7049 0.3405 0.027 Uiso 1 1 calc R . . . .
C26 C 0.9432(2) 0.8227(2) 0.30473(14) 0.0206(6) Uani 1 1 d . . . . .
H26A H 0.9611 0.8203 0.2606 0.025 Uiso 1 1 calc R . . . .
H26B H 0.9446 0.8903 0.3192 0.025 Uiso 1 1 calc R . . . .
C27 C 0.7479(2) 0.8866(2) 0.28747(15) 0.0217(6) Uani 1 1 d . . . . .
H27A H 0.7630 0.9298 0.2529 0.026 Uiso 1 1 calc R . . . .
H27B H 0.6755 0.8728 0.2718 0.026 Uiso 1 1 calc R . . . .
C28 C 0.7729(2) 0.9369(2) 0.35718(15) 0.0219(6) Uani 1 1 d . . . . .
H28A H 0.7228 0.9873 0.3556 0.026 Uiso 1 1 calc R . . . .
H28B H 0.8390 0.9677 0.3666 0.026 Uiso 1 1 calc R . . . .
C29 C 0.8901(2) 0.8899(2) 0.49200(14) 0.0217(6) Uani 1 1 d . . . . .
H29A H 0.8868 0.9592 0.5004 0.026 Uiso 1 1 calc R . . . .
H29B H 0.8956 0.8567 0.5364 0.026 Uiso 1 1 calc R . . . .
C30 C 0.9830(2) 0.8695(2) 0.47044(15) 0.0209(6) Uani 1 1 d . . . . .
H30A H 1.0427 0.8792 0.5108 0.025 Uiso 1 1 calc R . . . .
H30B H 0.9868 0.9148 0.4335 0.025 Uiso 1 1 calc R . . . .
Cl1 Cl 0.01817(5) 0.61201(5) 0.18055(3) 0.01825(14) Uani 1 1 d . . . . .
O2 O -0.0496(2) 0.68884(18) 0.17879(17) 0.0449(7) Uani 1 1 d . . . . .
O3 O 0.0784(2) 0.5942(2) 0.25019(13) 0.0531(8) Uani 1 1 d . . . . .
O4 O 0.08169(17) 0.6371(2) 0.13825(12) 0.0357(6) Uani 1 1 d . . . . .
O5 O -0.03884(19) 0.52855(16) 0.15274(13) 0.0376(6) Uani 1 1 d . . . . .
Cl2 Cl 0.71655(5) 0.16956(5) 0.49213(4) 0.02518(15) Uani 1 1 d . . . . .
O6 O 0.6142(3) 0.1709(4) 0.4763(4) 0.149(3) Uani 1 1 d . . . . .
O7 O 0.7689(4) 0.0902(4) 0.5247(4) 0.147(3) Uani 1 1 d . . . . .
O8 O 0.7389(9) 0.1758(10) 0.4346(4) 0.279(7) Uani 1 1 d . . . . .
O9 O 0.7548(4) 0.2528(4) 0.5243(4) 0.166(4) Uani 1 1 d . . . . .
N4 N 0.5138(3) 0.8964(3) 0.2980(2) 0.0484(8) Uani 1 1 d . . . . .
C31 C 0.5171(3) 0.9199(3) 0.3525(2) 0.0386(9) Uani 1 1 d . . . . .
C32 C 0.5219(3) 0.9482(3) 0.4230(2) 0.0512(11) Uani 1 1 d . . . . .
H32A H 0.5145 1.0176 0.4249 0.077 Uiso 1 1 calc GR . . . .
H32B H 0.5865 0.9292 0.4548 0.077 Uiso 1 1 calc GR . . . .
H32C H 0.4681 0.9170 0.4369 0.077 Uiso 1 1 calc GR . . . .
N5 N 0.4165(5) 0.4695(4) 0.3689(4) 0.105(2) Uani 1 1 d . . . . .
C33 C 0.4929(5) 0.4460(4) 0.3987(5) 0.117(3) Uani 1 1 d . . . . .
C34A C 0.5796(10) 0.4198(11) 0.4510(11) 0.122(8) Uani 0.581(19) 1 d . . P A 1
H34A H 0.5875 0.4610 0.4916 0.183 Uiso 0.581(19) 1 calc GR . P A 1
H34B H 0.6377 0.4269 0.4336 0.183 Uiso 0.581(19) 1 calc GR . P A 1
H34C H 0.5740 0.3533 0.4642 0.183 Uiso 0.581(19) 1 calc GR . P A 1
C34B C 0.6000(9) 0.4148(9) 0.3869(10) 0.075(6) Uani 0.419(19) 1 d . . P A 2
H34D H 0.5891 0.3946 0.3385 0.113 Uiso 0.419(19) 1 calc GR . P A 2
H34E H 0.6289 0.3619 0.4182 0.113 Uiso 0.419(19) 1 calc GR . P A 2
H34F H 0.6459 0.4692 0.3969 0.113 Uiso 0.419(19) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 S1 2.3632(6) . ?
Ru1 S2 2.3085(6) . ?
Ru1 S3 2.3083(7) . ?
Ru1 N2 2.098(2) . ?
Ru1 N3 2.091(2) . ?
Ru1 C1 2.104(3) . ?
S1 C25 1.820(3) . ?
S1 C30 1.833(3) . ?
S2 C26 1.836(3) . ?
S2 C27 1.823(3) . ?
S3 C28 1.840(3) . ?
S3 C29 1.826(3) . ?
O1 C2 1.208(4) . ?
N1 C3 1.352(4) . ?
N1 C4 1.482(3) . ?
N1 C8 1.342(4) . ?
N2 C15 1.345(4) . ?
N2 C19 1.353(4) . ?
N3 C20 1.357(4) . ?
N3 C24 1.345(4) . ?
C1 C2 1.499(4) . ?
C1 C4 1.351(4) . ?
C2 C3 1.504(4) . ?
C3 C5 1.366(4) . ?
C4 C9 1.469(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.376(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(4) . ?
C9 C14 1.391(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.379(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.373(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.397(4) . ?
C19 C20 1.475(4) . ?
C20 C21 1.393(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(4) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.516(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.515(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.513(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
Cl1 O2 1.430(2) . ?
Cl1 O3 1.430(2) . ?
Cl1 O4 1.441(2) . ?
Cl1 O5 1.435(2) . ?
Cl2 O6 1.375(4) . ?
Cl2 O7 1.388(4) . ?
Cl2 O8 1.286(6) . ?
Cl2 O9 1.366(5) . ?
N4 C31 1.132(5) . ?
C31 C32 1.454(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N5 C33 1.113(8) . ?
C33 C34A 1.404(13) . ?
C33 C34B 1.645(19) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?

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
S2 Ru1 S1 87.36(2) . . ?
S3 Ru1 S1 87.17(2) . . ?
S3 Ru1 S2 87.30(2) . . ?
N2 Ru1 S1 91.54(6) . . ?
N2 Ru1 S2 174.52(7) . . ?
N2 Ru1 S3 98.01(7) . . ?
N2 Ru1 C1 90.87(9) . . ?
N3 Ru1 S1 89.43(6) . . ?
N3 Ru1 S2 96.98(7) . . ?
N3 Ru1 S3 174.41(6) . . ?
N3 Ru1 N2 77.64(9) . . ?
N3 Ru1 C1 94.72(9) . . ?
C1 Ru1 S1 175.57(7) . . ?
C1 Ru1 S2 90.59(7) . . ?
C1 Ru1 S3 88.81(7) . . ?
C25 S1 Ru1 102.48(9) . . ?
C25 S1 C30 100.76(14) . . ?
C30 S1 Ru1 105.82(10) . . ?
C26 S2 Ru1 106.53(9) . . ?
C27 S2 Ru1 104.07(9) . . ?
C27 S2 C26 99.98(14) . . ?
C28 S3 Ru1 107.00(10) . . ?
C29 S3 Ru1 103.58(10) . . ?
C29 S3 C28 99.95(14) . . ?
C3 N1 C4 109.4(2) . . ?
C8 N1 C3 121.8(3) . . ?
C8 N1 C4 128.8(3) . . ?
C15 N2 Ru1 126.3(2) . . ?
C15 N2 C19 117.9(2) . . ?
C19 N2 Ru1 115.79(19) . . ?
C20 N3 Ru1 116.08(19) . . ?
C24 N3 Ru1 125.66(19) . . ?
C24 N3 C20 118.2(2) . . ?
C2 C1 Ru1 121.59(19) . . ?
C4 C1 Ru1 132.7(2) . . ?
C4 C1 C2 105.0(2) . . ?
O1 C2 C1 129.9(3) . . ?
O1 C2 C3 122.2(3) . . ?
C1 C2 C3 107.9(2) . . ?
N1 C3 C2 106.1(2) . . ?
N1 C3 C5 121.6(3) . . ?
C5 C3 C2 132.3(3) . . ?
C1 C4 N1 111.6(2) . . ?
C1 C4 C9 131.8(2) . . ?
C9 C4 N1 116.6(2) . . ?
C3 C5 H5 121.1 . . ?
C3 C5 C6 117.8(3) . . ?
C6 C5 H5 121.1 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 119.9(3) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(3) . . ?
C8 C7 H7 119.9 . . ?
N1 C8 C7 118.7(3) . . ?
N1 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C10 C9 C4 119.9(3) . . ?
C14 C9 C4 120.7(3) . . ?
C14 C9 C10 119.3(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.3(4) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.9(3) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 H14 119.9 . . ?
C13 C14 C9 120.3(3) . . ?
C13 C14 H14 119.9 . . ?
N2 C15 H15 118.4 . . ?
N2 C15 C16 123.3(3) . . ?
C16 C15 H15 118.4 . . ?
C15 C16 H16 120.7 . . ?
C15 C16 C17 118.6(3) . . ?
C17 C16 H16 120.7 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(3) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.5(3) . . ?
C19 C18 H18 120.3 . . ?
N2 C19 C18 121.5(3) . . ?
N2 C19 C20 115.3(2) . . ?
C18 C19 C20 123.1(3) . . ?
N3 C20 C19 114.9(2) . . ?
N3 C20 C21 121.4(3) . . ?
C21 C20 C19 123.7(3) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(3) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.3(3) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 119.0(3) . . ?
C24 C23 H23 120.5 . . ?
N3 C24 C23 122.7(3) . . ?
N3 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
S1 C25 H25A 109.0 . . ?
S1 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 S1 113.1(2) . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
S2 C26 H26A 109.2 . . ?
S2 C26 H26B 109.2 . . ?
C25 C26 S2 112.2(2) . . ?
C25 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
S2 C27 H27A 108.9 . . ?
S2 C27 H27B 108.9 . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 S2 113.2(2) . . ?
C28 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
S3 C28 H28A 109.4 . . ?
S3 C28 H28B 109.4 . . ?
C27 C28 S3 111.4(2) . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
S3 C29 H29A 108.8 . . ?
S3 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 S3 113.86(19) . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
S1 C30 H30A 109.4 . . ?
S1 C30 H30B 109.4 . . ?
C29 C30 S1 111.23(19) . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
O2 Cl1 O3 110.7(2) . . ?
O2 Cl1 O4 108.73(17) . . ?
O2 Cl1 O5 108.35(16) . . ?
O3 Cl1 O4 109.25(16) . . ?
O3 Cl1 O5 109.98(17) . . ?
O5 Cl1 O4 109.78(16) . . ?
O6 Cl2 O7 119.5(4) . . ?
O8 Cl2 O6 107.5(6) . . ?
O8 Cl2 O7 104.2(6) . . ?
O8 Cl2 O9 101.7(8) . . ?
O9 Cl2 O6 109.7(3) . . ?
O9 Cl2 O7 112.5(4) . . ?
N4 C31 C32 178.9(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C33 C34A 165.2(15) . . ?
N5 C33 C34B 140.9(12) . . ?
C33 C34A H34A 109.5 . . ?
C33 C34A H34B 109.5 . . ?
C33 C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C33 C34B H34D 109.5 . . ?
C33 C34B H34E 109.5 . . ?
C33 C34B H34F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_complex_2b
_database_code_depnum_ccdc_archive 'CCDC 1832535'
_audit_update_record             
;
2018-03-26 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_audit_creation_date             2017-10-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H29 Cl N O Ru S4, Cl O4'
_chemical_formula_sum            'C24 H29 Cl2 N O5 Ru S4'
_chemical_formula_weight         711.69
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 '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'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.07100(10)
_cell_length_b                   19.7495(2)
_cell_length_c                   13.70510(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.1070(10)
_cell_angle_gamma                90
_cell_volume                     2724.06(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6605
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      71.6537
_cell_measurement_theta_min      3.9245
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.129
_exptl_absorpt_coefficient_mu    9.652
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11905
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.798
_diffrn_reflns_theta_min         3.928
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4850
_reflns_number_total             5230
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²+2.2624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0867
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,
 H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B),
 C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.33477(2) 0.39472(2) 0.24025(2) 0.02003(8) Uani 1 1 d . . . . .
Cl1 Cl 0.38449(7) 0.28318(3) 0.33275(5) 0.03118(15) Uani 1 1 d . . . . .
S1 S 0.20645(7) 0.33805(4) 0.12033(5) 0.02704(15) Uani 1 1 d . . . . .
S2 S 0.51515(7) 0.36823(4) 0.14635(5) 0.03031(16) Uani 1 1 d . . . . .
S3 S 0.45230(7) 0.44844(4) 0.36679(5) 0.02748(15) Uani 1 1 d . . . . .
S4 S 0.14635(7) 0.41428(4) 0.33079(5) 0.02855(15) Uani 1 1 d . . . . .
O1 O 0.06511(19) 0.47427(11) 0.12430(16) 0.0310(4) Uani 1 1 d . . . . .
N1 N 0.3063(2) 0.59704(11) 0.11907(16) 0.0223(4) Uani 1 1 d . . . . .
C1 C 0.3028(3) 0.48451(13) 0.17294(18) 0.0212(5) Uani 1 1 d . . . . .
C2 C 0.1680(3) 0.50583(14) 0.13122(19) 0.0235(5) Uani 1 1 d . . . . .
C3 C 0.1795(3) 0.57760(14) 0.09683(19) 0.0239(5) Uani 1 1 d . . . . .
C4 C 0.3821(3) 0.53933(14) 0.16033(18) 0.0220(5) Uani 1 1 d . . . . .
C5 C 0.0899(3) 0.62113(16) 0.0540(2) 0.0300(6) Uani 1 1 d . . . . .
H5 H 0.0023 0.6067 0.0362 0.036 Uiso 1 1 calc R . . . .
C6 C 0.1308(3) 0.68780(16) 0.0371(2) 0.0339(6) Uani 1 1 d . . . . .
H6 H 0.0710 0.7194 0.0072 0.041 Uiso 1 1 calc R . . . .
C7 C 0.2585(3) 0.70731(16) 0.0640(2) 0.0340(6) Uani 1 1 d . . . . .
H7 H 0.2857 0.7528 0.0546 0.041 Uiso 1 1 calc R . . . .
C8 C 0.3474(3) 0.66059(15) 0.1048(2) 0.0299(6) Uani 1 1 d . . . . .
H8 H 0.4359 0.6736 0.1224 0.036 Uiso 1 1 calc R . . . .
C9 C 0.5258(3) 0.55263(14) 0.1786(2) 0.0248(5) Uani 1 1 d . . . . .
C10 C 0.5707(3) 0.59013(16) 0.2592(2) 0.0294(6) Uani 1 1 d . . . . .
H10 H 0.5090 0.6072 0.3038 0.035 Uiso 1 1 calc R . . . .
C11 C 0.7055(3) 0.60267(17) 0.2743(2) 0.0357(7) Uani 1 1 d . . . . .
H11 H 0.7356 0.6283 0.3295 0.043 Uiso 1 1 calc R . . . .
C12 C 0.7967(3) 0.5781(2) 0.2096(3) 0.0418(8) Uani 1 1 d . . . . .
H12 H 0.8889 0.5860 0.2212 0.050 Uiso 1 1 calc R . . . .
C13 C 0.7531(3) 0.5422(2) 0.1287(3) 0.0412(8) Uani 1 1 d . . . . .
H13 H 0.8152 0.5258 0.0838 0.049 Uiso 1 1 calc R . . . .
C14 C 0.6181(3) 0.52967(17) 0.1125(2) 0.0329(6) Uani 1 1 d . . . . .
H14 H 0.5884 0.5053 0.0561 0.039 Uiso 1 1 calc R . . . .
C15 C 0.3272(3) 0.29116(18) 0.0511(2) 0.0384(7) Uani 1 1 d . . . . .
H15A H 0.2915 0.2453 0.0371 0.046 Uiso 1 1 calc R . . . .
H15B H 0.3382 0.3142 -0.0123 0.046 Uiso 1 1 calc R . . . .
C16 C 0.4617(3) 0.28425(17) 0.1020(2) 0.0368(7) Uani 1 1 d . . . . .
H16A H 0.5266 0.2662 0.0561 0.044 Uiso 1 1 calc R . . . .
H16B H 0.4565 0.2524 0.1575 0.044 Uiso 1 1 calc R . . . .
C17 C 0.6565(3) 0.34541(19) 0.2264(3) 0.0417(8) Uani 1 1 d . . . . .
H17A H 0.6357 0.3030 0.2611 0.050 Uiso 1 1 calc R . . . .
H17B H 0.7343 0.3366 0.1862 0.050 Uiso 1 1 calc R . . . .
C18 C 0.6926(3) 0.39980(19) 0.3011(3) 0.0441(8) Uani 1 1 d . . . . .
H18A H 0.7861 0.3928 0.3236 0.053 Uiso 1 1 calc R . . . .
H18B H 0.6875 0.4443 0.2681 0.053 Uiso 1 1 calc R . . . .
C19 C 0.6076(3) 0.40279(18) 0.3903(3) 0.0395(8) Uani 1 1 d . . . . .
H19A H 0.6585 0.4253 0.4443 0.047 Uiso 1 1 calc R . . . .
H19B H 0.5873 0.3561 0.4114 0.047 Uiso 1 1 calc R . . . .
C20 C 0.3575(4) 0.42014(17) 0.4709(2) 0.0374(7) Uani 1 1 d . . . . .
H20A H 0.3682 0.3707 0.4796 0.045 Uiso 1 1 calc R . . . .
H20B H 0.3917 0.4428 0.5312 0.045 Uiso 1 1 calc R . . . .
C21 C 0.2127(4) 0.43692(18) 0.4537(2) 0.0390(7) Uani 1 1 d . . . . .
H21A H 0.2002 0.4861 0.4638 0.047 Uiso 1 1 calc R . . . .
H21B H 0.1606 0.4128 0.5029 0.047 Uiso 1 1 calc R . . . .
C22 C 0.0712(3) 0.33164(17) 0.3491(2) 0.0369(7) Uani 1 1 d . . . . .
H22A H 0.1384 0.3002 0.3778 0.044 Uiso 1 1 calc R . . . .
H22B H -0.0019 0.3358 0.3950 0.044 Uiso 1 1 calc R . . . .
C23 C 0.0171(3) 0.30347(19) 0.2513(3) 0.0409(8) Uani 1 1 d . . . . .
H23A H -0.0506 0.2687 0.2651 0.049 Uiso 1 1 calc R . . . .
H23B H -0.0287 0.3407 0.2153 0.049 Uiso 1 1 calc R . . . .
C24 C 0.1181(3) 0.27207(16) 0.1846(2) 0.0348(7) Uani 1 1 d . . . . .
H24A H 0.0720 0.2419 0.1366 0.042 Uiso 1 1 calc R . . . .
H24B H 0.1824 0.2445 0.2238 0.042 Uiso 1 1 calc R . . . .
Cl2 Cl 0.18033(7) 0.64204(4) 0.37038(5) 0.03252(16) Uani 1 1 d . . . . .
O2 O 0.2710(6) 0.5894(3) 0.3713(3) 0.122(2) Uani 1 1 d . . . . .
O3 O 0.2464(7) 0.7038(3) 0.3603(5) 0.152(3) Uani 1 1 d . . . . .
O4 O 0.1149(5) 0.6466(3) 0.4572(3) 0.1052(15) Uani 1 1 d . . . . .
O5 O 0.0981(5) 0.6369(3) 0.2877(3) 0.1219(19) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.5815(7) . ?
Ru1 S1 2.3383(7) . ?
Ru1 S2 2.3242(7) . ?
Ru1 S3 2.3201(7) . ?
Ru1 S4 2.3373(7) . ?
Ru1 C1 2.019(3) . ?
S1 C15 1.823(3) . ?
S1 C24 1.823(3) . ?
S2 C16 1.840(3) . ?
S2 C17 1.822(3) . ?
S3 C19 1.823(3) . ?
S3 C20 1.833(3) . ?
S4 C21 1.845(3) . ?
S4 C22 1.820(3) . ?
O1 C2 1.210(3) . ?
N1 C3 1.358(4) . ?
N1 C4 1.473(3) . ?
N1 C8 1.338(4) . ?
C1 C2 1.513(4) . ?
C1 C4 1.360(4) . ?
C2 C3 1.500(4) . ?
C3 C5 1.363(4) . ?
C4 C9 1.484(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.402(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(4) . ?
C9 C14 1.397(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(4) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.507(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.519(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.519(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.505(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.532(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.525(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
Cl2 O2 1.383(4) . ?
Cl2 O3 1.398(5) . ?
Cl2 O4 1.384(3) . ?
Cl2 O5 1.382(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
S1 Ru1 Cl1 91.66(2) . . ?
S2 Ru1 Cl1 86.46(2) . . ?
S2 Ru1 S1 85.76(3) . . ?
S2 Ru1 S4 175.96(3) . . ?
S3 Ru1 Cl1 86.48(2) . . ?
S3 Ru1 S1 176.20(3) . . ?
S3 Ru1 S2 97.42(3) . . ?
S3 Ru1 S4 85.95(3) . . ?
S4 Ru1 Cl1 91.54(2) . . ?
S4 Ru1 S1 90.79(3) . . ?
C1 Ru1 Cl1 176.92(8) . . ?
C1 Ru1 S1 91.40(8) . . ?
C1 Ru1 S2 93.42(7) . . ?
C1 Ru1 S3 90.48(8) . . ?
C1 Ru1 S4 88.76(7) . . ?
C15 S1 Ru1 104.31(11) . . ?
C24 S1 Ru1 105.64(11) . . ?
C24 S1 C15 103.59(16) . . ?
C16 S2 Ru1 99.25(10) . . ?
C17 S2 Ru1 109.35(12) . . ?
C17 S2 C16 100.88(16) . . ?
C19 S3 Ru1 108.47(11) . . ?
C19 S3 C20 100.34(16) . . ?
C20 S3 Ru1 100.16(11) . . ?
C21 S4 Ru1 104.55(11) . . ?
C22 S4 Ru1 105.92(10) . . ?
C22 S4 C21 103.31(16) . . ?
C3 N1 C4 109.7(2) . . ?
C8 N1 C3 121.7(2) . . ?
C8 N1 C4 128.6(2) . . ?
C2 C1 Ru1 122.88(19) . . ?
C4 C1 Ru1 132.3(2) . . ?
C4 C1 C2 104.7(2) . . ?
O1 C2 C1 129.8(3) . . ?
O1 C2 C3 122.5(2) . . ?
C3 C2 C1 107.7(2) . . ?
N1 C3 C2 106.2(2) . . ?
N1 C3 C5 121.4(3) . . ?
C5 C3 C2 132.4(3) . . ?
N1 C4 C9 114.6(2) . . ?
C1 C4 N1 111.5(2) . . ?
C1 C4 C9 133.9(2) . . ?
C3 C5 H5 121.0 . . ?
C3 C5 C6 118.0(3) . . ?
C6 C5 H5 121.0 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(3) . . ?
C8 C7 H7 119.9 . . ?
N1 C8 C7 118.9(3) . . ?
N1 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C10 C9 C4 121.0(3) . . ?
C10 C9 C14 118.9(3) . . ?
C14 C9 C4 120.1(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
S1 C15 H15A 108.7 . . ?
S1 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 S1 114.2(2) . . ?
C16 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
S2 C16 H16A 110.0 . . ?
S2 C16 H16B 110.0 . . ?
C15 C16 S2 108.6(2) . . ?
C15 C16 H16A 110.0 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
S2 C17 H17A 108.9 . . ?
S2 C17 H17B 108.9 . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 S2 113.2(2) . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C17 C18 H18A 108.2 . . ?
C17 C18 H18B 108.2 . . ?
H18A C18 H18B 107.4 . . ?
C19 C18 C17 116.2(3) . . ?
C19 C18 H18A 108.2 . . ?
C19 C18 H18B 108.2 . . ?
S3 C19 H19A 109.1 . . ?
S3 C19 H19B 109.1 . . ?
C18 C19 S3 112.5(2) . . ?
C18 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
S3 C20 H20A 109.7 . . ?
S3 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 S3 109.9(2) . . ?
C21 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
S4 C21 H21A 108.8 . . ?
S4 C21 H21B 108.8 . . ?
C20 C21 S4 113.9(2) . . ?
C20 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
S4 C22 H22A 109.7 . . ?
S4 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C23 C22 S4 110.0(2) . . ?
C23 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
C22 C23 H23A 108.1 . . ?
C22 C23 H23B 108.1 . . ?
H23A C23 H23B 107.3 . . ?
C24 C23 C22 116.6(3) . . ?
C24 C23 H23A 108.1 . . ?
C24 C23 H23B 108.1 . . ?
S1 C24 H24A 109.6 . . ?
S1 C24 H24B 109.6 . . ?
C23 C24 S1 110.3(2) . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
O2 Cl2 O3 109.9(4) . . ?
O2 Cl2 O4 112.1(3) . . ?
O4 Cl2 O3 105.8(4) . . ?
O5 Cl2 O2 109.1(4) . . ?
O5 Cl2 O3 104.8(4) . . ?
O5 Cl2 O4 114.8(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
