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

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

data_compound3_0m
_database_code_depnum_ccdc_archive 'CCDC 1554768'
_audit_update_record             
;
2017-08-29 deposited with the CCDC.
2017-09-01 downloaded from the CCDC.
;
_audit_creation_date             2017-08-29
_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         'C32 H38 Rh2 S4'
_chemical_formula_sum            'C32 H38 Rh2 S4'
_chemical_formula_weight         756.68
_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'
Rh Rh 0.0927 3.6045 '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                   8.0369(3)
_cell_length_b                   10.5256(3)
_cell_length_c                   10.8572(4)
_cell_angle_alpha                61.5440(10)
_cell_angle_beta                 69.2960(10)
_cell_angle_gamma                79.238(2)
_cell_volume                     755.15(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8661
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      66.44
_cell_measurement_theta_min      4.87
_shelx_estimated_absorpt_T_max   0.222
_shelx_estimated_absorpt_T_min   0.049
_exptl_absorpt_coefficient_mu    11.571
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.3299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1125 before and 0.0652 after correction. The Ratio of minimum to maximum transmission is 0.4382. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.657
_exptl_crystal_size_mid          0.357
_exptl_crystal_size_min          0.186
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10493
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        66.439
_diffrn_reflns_theta_max         66.439
_diffrn_reflns_theta_min         4.867
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2526
_reflns_number_total             2562
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART APEX2 (BRuker, 2012)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         0.567
_refine_diff_density_min         -1.384
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         2562
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.104
_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)+(0.0475P)²+0.8980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0814
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Rh1 Rh 0.43316(3) 0.40331(2) 0.43117(2) 0.00900(12) Uani 1 1 d . . . . .
S1 S 0.36707(11) 0.63657(8) 0.26332(9) 0.0160(2) Uani 1 1 d . . . . .
S2 S 0.69560(10) 0.50611(8) 0.38940(8) 0.01089(19) Uani 1 1 d . . . . .
C1 C 0.5790(4) 0.7094(3) 0.1565(4) 0.0149(7) Uani 1 1 d . . . . .
C2 C 0.7253(4) 0.6526(4) 0.2097(4) 0.0139(7) Uani 1 1 d . . . . .
C3 C 0.8926(5) 0.7119(4) 0.1242(4) 0.0205(8) Uani 1 1 d . . . . .
H3 H 0.989(5) 0.672(4) 0.156(4) 0.012(9) Uiso 1 1 d . . . . .
C4 C 0.9131(5) 0.8313(4) -0.0118(4) 0.0282(9) Uani 1 1 d . . . . .
H4 H 1.022(7) 0.868(6) -0.067(6) 0.037(13) Uiso 1 1 d . . . . .
C5 C 0.7683(6) 0.8901(4) -0.0639(4) 0.0282(9) Uani 1 1 d . . . . .
H5 H 0.780(6) 0.977(6) -0.152(5) 0.030(12) Uiso 1 1 d . . . . .
C6 C 0.6032(5) 0.8291(4) 0.0189(4) 0.0218(8) Uani 1 1 d . . . . .
H6 H 0.501(7) 0.871(6) -0.015(6) 0.040(14) Uiso 1 1 d . . . . .
C7 C 0.3163(4) 0.2973(4) 0.3477(4) 0.0155(7) Uani 1 1 d . . . . .
C8 C 0.2587(4) 0.2255(3) 0.5035(4) 0.0142(7) Uani 1 1 d . . . . .
C9 C 0.4154(5) 0.1647(3) 0.5535(4) 0.0150(7) Uani 1 1 d . . . . .
C10 C 0.5672(4) 0.2029(4) 0.4252(4) 0.0153(7) Uani 1 1 d . . . . .
C11 C 0.5083(4) 0.2888(4) 0.2974(4) 0.0137(7) Uani 1 1 d . . . . .
C12 C 0.1999(5) 0.3679(4) 0.2504(4) 0.0223(8) Uani 1 1 d . . . . .
H12A H 0.073(7) 0.388(5) 0.304(5) 0.034(12) Uiso 1 1 d . . . . .
H12B H 0.244(7) 0.456(7) 0.175(6) 0.044(14) Uiso 1 1 d . . . . .
H12C H 0.194(8) 0.301(7) 0.218(7) 0.059(17) Uiso 1 1 d . . . . .
C13 C 0.0701(5) 0.2053(4) 0.6013(4) 0.0221(8) Uani 1 1 d . . . . .
H13A H 0.0652 0.1933 0.6977 0.033 Uiso 1 1 calc GR . . . .
H13B H 0.0235 0.1190 0.6133 0.033 Uiso 1 1 calc GR . . . .
H13C H -0.0021 0.2902 0.5569 0.033 Uiso 1 1 calc GR . . . .
C14 C 0.4171(6) 0.0680(4) 0.7069(4) 0.0238(8) Uani 1 1 d . . . . .
H14A H 0.422(8) -0.036(8) 0.729(7) 0.062(17) Uiso 1 1 d . . . . .
H14B H 0.310(6) 0.078(5) 0.779(5) 0.024(11) Uiso 1 1 d . . . . .
H14C H 0.527(8) 0.079(7) 0.719(6) 0.052(16) Uiso 1 1 d . . . . .
C15 C 0.7539(5) 0.1576(5) 0.4261(6) 0.0256(9) Uani 1 1 d . . . . .
H15A H 0.784(7) 0.171(7) 0.493(7) 0.054(17) Uiso 1 1 d . . . . .
H15B H 0.830(9) 0.201(8) 0.351(8) 0.06(2) Uiso 1 1 d . . . . .
H15C H 0.772(7) 0.065(7) 0.449(6) 0.049(15) Uiso 1 1 d . . . . .
C16 C 0.6234(5) 0.3512(4) 0.1395(4) 0.0227(8) Uani 1 1 d . . . . .
H16A H 0.743(7) 0.354(6) 0.137(6) 0.040(13) Uiso 1 1 d . . . . .
H16B H 0.615(8) 0.295(7) 0.088(7) 0.061(17) Uiso 1 1 d . . . . .
H16C H 0.588(8) 0.455(7) 0.084(7) 0.057(17) Uiso 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
Rh1 S1 2.3589(8) . ?
Rh1 S2 2.3523(8) . ?
Rh1 S2 2.3981(8) 2_666 ?
Rh1 C7 2.215(3) . ?
Rh1 C8 2.210(3) . ?
Rh1 C9 2.217(3) . ?
Rh1 C10 2.201(3) . ?
Rh1 C11 2.169(3) . ?
S1 C1 1.754(3) . ?
S2 Rh1 2.3981(8) 2_666 ?
S2 C2 1.784(3) . ?
C1 C2 1.401(5) . ?
C1 C6 1.396(5) . ?
C2 C3 1.392(5) . ?
C3 H3 0.91(4) . ?
C3 C4 1.387(6) . ?
C4 H4 0.90(5) . ?
C4 C5 1.385(6) . ?
C5 H5 0.95(5) . ?
C5 C6 1.381(6) . ?
C6 H6 0.97(5) . ?
C7 C8 1.416(5) . ?
C7 C11 1.445(5) . ?
C7 C12 1.495(5) . ?
C8 C9 1.463(5) . ?
C8 C13 1.496(5) . ?
C9 C10 1.428(5) . ?
C9 C14 1.485(5) . ?
C10 C11 1.441(5) . ?
C10 C15 1.489(5) . ?
C11 C16 1.502(5) . ?
C12 H12A 1.02(5) . ?
C12 H12B 0.92(6) . ?
C12 H12C 0.94(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 1.00(7) . ?
C14 H14B 0.97(5) . ?
C14 H14C 0.97(6) . ?
C15 H15A 0.93(7) . ?
C15 H15B 0.80(7) . ?
C15 H15C 0.88(7) . ?
C16 H16A 0.95(5) . ?
C16 H16B 1.02(7) . ?
C16 H16C 1.01(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
S1 Rh1 S2 84.69(3) . 2_666 ?
S2 Rh1 S1 85.05(3) . . ?
S2 Rh1 S2 84.42(3) . 2_666 ?
C7 Rh1 S1 92.48(9) . . ?
C7 Rh1 S2 132.26(9) . 2_666 ?
C7 Rh1 S2 142.94(9) . . ?
C7 Rh1 C9 63.55(12) . . ?
C8 Rh1 S1 117.89(9) . . ?
C8 Rh1 S2 155.70(9) . . ?
C8 Rh1 S2 104.47(9) . 2_666 ?
C8 Rh1 C7 37.33(13) . . ?
C8 Rh1 C9 38.60(13) . . ?
C9 Rh1 S1 155.29(9) . . ?
C9 Rh1 S2 106.51(9) . 2_666 ?
C9 Rh1 S2 117.39(9) . . ?
C10 Rh1 S1 137.95(9) . . ?
C10 Rh1 S2 137.20(9) . 2_666 ?
C10 Rh1 S2 94.34(9) . . ?
C10 Rh1 C7 63.60(13) . . ?
C10 Rh1 C8 63.63(12) . . ?
C10 Rh1 C9 37.71(13) . . ?
C11 Rh1 S1 101.33(9) . . ?
C11 Rh1 S2 168.41(9) . 2_666 ?
C11 Rh1 S2 105.83(9) . . ?
C11 Rh1 C7 38.47(12) . . ?
C11 Rh1 C8 63.98(12) . . ?
C11 Rh1 C9 64.21(12) . . ?
C11 Rh1 C10 38.51(13) . . ?
C1 S1 Rh1 102.47(12) . . ?
Rh1 S2 Rh1 95.58(3) . 2_666 ?
C2 S2 Rh1 102.10(12) . . ?
C2 S2 Rh1 109.25(11) . 2_666 ?
C2 C1 S1 120.8(3) . . ?
C6 C1 S1 120.3(3) . . ?
C6 C1 C2 118.8(3) . . ?
C1 C2 S2 119.7(2) . . ?
C3 C2 S2 120.0(3) . . ?
C3 C2 C1 120.3(3) . . ?
C2 C3 H3 120(3) . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3 120(3) . . ?
C3 C4 H4 119(3) . . ?
C5 C4 C3 120.2(4) . . ?
C5 C4 H4 120(3) . . ?
C4 C5 H5 120(3) . . ?
C6 C5 C4 120.1(4) . . ?
C6 C5 H5 119(3) . . ?
C1 C6 H6 118(3) . . ?
C5 C6 C1 120.7(4) . . ?
C5 C6 H6 121(3) . . ?
C8 C7 Rh1 71.17(18) . . ?
C8 C7 C11 108.4(3) . . ?
C8 C7 C12 126.4(3) . . ?
C11 C7 Rh1 69.04(18) . . ?
C11 C7 C12 125.3(3) . . ?
C12 C7 Rh1 126.3(2) . . ?
C7 C8 Rh1 71.50(18) . . ?
C7 C8 C9 108.3(3) . . ?
C7 C8 C13 126.4(3) . . ?
C9 C8 Rh1 70.93(17) . . ?
C9 C8 C13 125.2(3) . . ?
C13 C8 Rh1 126.6(2) . . ?
C8 C9 Rh1 70.47(17) . . ?
C8 C9 C14 126.9(3) . . ?
C10 C9 Rh1 70.55(18) . . ?
C10 C9 C8 107.1(3) . . ?
C10 C9 C14 125.7(3) . . ?
C14 C9 Rh1 129.0(2) . . ?
C9 C10 Rh1 71.74(18) . . ?
C9 C10 C11 108.7(3) . . ?
C9 C10 C15 124.8(3) . . ?
C11 C10 Rh1 69.53(18) . . ?
C11 C10 C15 126.5(3) . . ?
C15 C10 Rh1 125.6(2) . . ?
C7 C11 Rh1 72.49(19) . . ?
C7 C11 C16 125.7(3) . . ?
C10 C11 Rh1 71.96(18) . . ?
C10 C11 C7 107.5(3) . . ?
C10 C11 C16 126.7(3) . . ?
C16 C11 Rh1 123.8(2) . . ?
C7 C12 H12A 114(3) . . ?
C7 C12 H12B 111(3) . . ?
C7 C12 H12C 106(4) . . ?
H12A C12 H12B 106(4) . . ?
H12A C12 H12C 107(5) . . ?
H12B C12 H12C 113(5) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 112(4) . . ?
C9 C14 H14B 113(3) . . ?
C9 C14 H14C 110(3) . . ?
H14A C14 H14B 104(4) . . ?
H14A C14 H14C 103(5) . . ?
H14B C14 H14C 115(4) . . ?
C10 C15 H15A 113(3) . . ?
C10 C15 H15B 116(5) . . ?
C10 C15 H15C 111(4) . . ?
H15A C15 H15B 101(6) . . ?
H15A C15 H15C 106(5) . . ?
H15B C15 H15C 108(6) . . ?
C11 C16 H16A 109(3) . . ?
C11 C16 H16B 112(4) . . ?
C11 C16 H16C 111(3) . . ?
H16A C16 H16B 111(4) . . ?
H16A C16 H16C 105(5) . . ?
H16B C16 H16C 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_compound8
_database_code_depnum_ccdc_archive 'CCDC 1554769'
_audit_update_record             
;
2017-08-29 deposited with the CCDC.
2017-09-01 downloaded from the CCDC.
;
_audit_creation_date             2017-08-29
_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         'C16 H17 Cl2 Ir S2'
_chemical_formula_sum            'C16 H17 Cl2 Ir S2'
_chemical_formula_weight         536.51
_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'
Ir Ir -4.7710 6.5667 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   8.4853(7)
_cell_length_b                   13.8473(13)
_cell_length_c                   29.535(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3470.3(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3170
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      66.38
_cell_measurement_theta_min      2.99
_shelx_estimated_absorpt_T_max   0.345
_shelx_estimated_absorpt_T_min   0.017
_exptl_absorpt_coefficient_mu    19.887
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.3778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1349 before and 0.0957 after correction. The Ratio of minimum to maximum transmission is 0.5018. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.054
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          1.072
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.068
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1286
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            22761
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        63.684
_diffrn_reflns_theta_max         63.684
_diffrn_reflns_theta_min         2.992
_diffrn_ambient_temperature      170.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2158
_reflns_number_total             2843
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART APEX2 (BRuker, 2012)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         1.787
_refine_diff_density_min         -1.742
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2843
_refine_ls_number_restraints     222
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0542
_refine_ls_restrained_S_all      1.040
_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)+(0.0574P)²+24.6675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1439
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Me refined with riding coordinates:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5)
;
_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
Ir1 Ir 0.67608(5) 0.73862(4) 0.61711(2) 0.0341(2) Uani 1 1 d . U . . .
Cl1 Cl 0.2667(4) 0.6033(3) 0.74073(11) 0.0599(9) Uani 1 1 d . U . . .
Cl2 Cl 0.3526(4) 0.4418(2) 0.54601(11) 0.0501(8) Uani 1 1 d . U . . .
S1 S 0.5149(3) 0.7035(2) 0.67526(10) 0.0408(7) Uani 1 1 d . U . . .
S2 S 0.5623(3) 0.6183(2) 0.57797(9) 0.0370(7) Uani 1 1 d . U . . .
C1 C 0.4076(12) 0.6015(9) 0.6583(4) 0.035(2) Uani 1 1 d . U . . .
C2 C 0.4271(12) 0.5645(9) 0.6140(4) 0.034(2) Uani 1 1 d . U . . .
C3 C 0.3399(13) 0.4837(9) 0.6013(4) 0.041(2) Uani 1 1 d . U . . .
C4 C 0.2375(15) 0.4392(10) 0.6312(4) 0.044(3) Uani 1 1 d . U . . .
H4 H 0.1778 0.3848 0.6217 0.053 Uiso 1 1 calc R . . . .
C5 C 0.2219(14) 0.4737(10) 0.6745(5) 0.046(3) Uani 1 1 d . U . . .
H5 H 0.1556 0.4407 0.6953 0.055 Uiso 1 1 calc R . . . .
C6 C 0.3022(13) 0.5563(10) 0.6885(4) 0.041(2) Uani 1 1 d . U . . .
C7 C 0.8847(14) 0.8112(10) 0.6434(4) 0.046(2) Uani 1 1 d . U . . .
C8 C 0.7716(14) 0.8844(9) 0.6309(4) 0.038(2) Uani 1 1 d . U . . .
C9 C 0.7371(14) 0.8740(9) 0.5829(4) 0.041(2) Uani 1 1 d . U . . .
C10 C 0.8375(12) 0.7956(9) 0.5655(4) 0.035(2) Uani 1 1 d . U . . .
C11 C 0.9255(13) 0.7611(9) 0.6016(5) 0.041(2) Uani 1 1 d . U . . .
C12 C 0.9541(19) 0.7981(13) 0.6890(5) 0.072(4) Uani 1 1 d . U . . .
H12A H 1.0274 0.7434 0.6885 0.108 Uiso 1 1 calc R . . . .
H12B H 1.0109 0.8569 0.6977 0.108 Uiso 1 1 calc R . . . .
H12C H 0.8700 0.7854 0.7109 0.108 Uiso 1 1 calc R . . . .
C13 C 0.7027(17) 0.9588(11) 0.6614(5) 0.057(3) Uani 1 1 d . U . . .
H13A H 0.6292 0.9993 0.6442 0.086 Uiso 1 1 calc R . . . .
H13B H 0.6463 0.9270 0.6862 0.086 Uiso 1 1 calc R . . . .
H13C H 0.7872 0.9992 0.6738 0.086 Uiso 1 1 calc R . . . .
C14 C 0.6273(15) 0.9326(10) 0.5550(4) 0.045(3) Uani 1 1 d . U . . .
H14A H 0.6284 0.9090 0.5238 0.067 Uiso 1 1 calc R . . . .
H14B H 0.5204 0.9272 0.5674 0.067 Uiso 1 1 calc R . . . .
H14C H 0.6606 1.0004 0.5556 0.067 Uiso 1 1 calc R . . . .
C15 C 0.8415(15) 0.7644(10) 0.5172(5) 0.050(3) Uani 1 1 d . U . . .
H15A H 0.7654 0.8024 0.4997 0.075 Uiso 1 1 calc R . . . .
H15B H 0.9475 0.7746 0.5049 0.075 Uiso 1 1 calc R . . . .
H15C H 0.8142 0.6958 0.5152 0.075 Uiso 1 1 calc R . . . .
C16 C 1.0506(17) 0.6832(11) 0.5983(6) 0.065(4) Uani 1 1 d . U . . .
H16A H 1.0958 0.6715 0.6283 0.097 Uiso 1 1 calc R . . . .
H16B H 1.0029 0.6235 0.5869 0.097 Uiso 1 1 calc R . . . .
H16C H 1.1338 0.7043 0.5775 0.097 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 S1 2.249(3) . ?
Ir1 S2 2.246(3) . ?
Ir1 C7 2.179(12) . ?
Ir1 C8 2.214(12) . ?
Ir1 C9 2.193(13) . ?
Ir1 C10 2.196(11) . ?
Ir1 C11 2.188(11) . ?
Cl1 C6 1.702(13) . ?
Cl2 C3 1.736(14) . ?
S1 C1 1.753(12) . ?
S2 C2 1.734(11) . ?
C1 C2 1.415(17) . ?
C1 C6 1.409(16) . ?
C2 C3 1.393(17) . ?
C3 C4 1.384(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(19) . ?
C7 C8 1.444(19) . ?
C7 C11 1.46(2) . ?
C7 C12 1.479(18) . ?
C8 C9 1.456(17) . ?
C8 C13 1.488(18) . ?
C9 C10 1.473(17) . ?
C9 C14 1.484(17) . ?
C10 C11 1.389(17) . ?
C10 C15 1.490(18) . ?
C11 C16 1.515(19) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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 Ir1 S1 88.35(11) . . ?
C7 Ir1 S1 108.8(4) . . ?
C7 Ir1 S2 151.0(4) . . ?
C7 Ir1 C8 38.4(5) . . ?
C7 Ir1 C9 65.0(5) . . ?
C7 Ir1 C10 64.9(5) . . ?
C7 Ir1 C11 39.0(5) . . ?
C8 Ir1 S1 106.2(3) . . ?
C8 Ir1 S2 158.3(3) . . ?
C9 Ir1 S1 132.9(3) . . ?
C9 Ir1 S2 119.9(3) . . ?
C9 Ir1 C8 38.6(4) . . ?
C9 Ir1 C10 39.2(4) . . ?
C10 Ir1 S1 170.9(3) . . ?
C10 Ir1 S2 100.2(3) . . ?
C10 Ir1 C8 64.7(4) . . ?
C11 Ir1 S1 141.1(3) . . ?
C11 Ir1 S2 114.4(4) . . ?
C11 Ir1 C8 63.5(5) . . ?
C11 Ir1 C9 63.5(4) . . ?
C11 Ir1 C10 36.9(4) . . ?
C1 S1 Ir1 105.8(4) . . ?
C2 S2 Ir1 106.7(4) . . ?
C2 C1 S1 119.7(8) . . ?
C6 C1 S1 120.5(10) . . ?
C6 C1 C2 119.8(11) . . ?
C1 C2 S2 119.3(9) . . ?
C3 C2 S2 122.1(9) . . ?
C3 C2 C1 118.6(10) . . ?
C2 C3 Cl2 119.3(9) . . ?
C4 C3 Cl2 119.3(10) . . ?
C4 C3 C2 121.3(12) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(13) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(12) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 Cl1 121.0(10) . . ?
C5 C6 Cl1 119.7(9) . . ?
C5 C6 C1 119.2(12) . . ?
C8 C7 Ir1 72.1(7) . . ?
C8 C7 C11 106.0(10) . . ?
C8 C7 C12 125.7(14) . . ?
C11 C7 Ir1 70.8(7) . . ?
C11 C7 C12 128.1(14) . . ?
C12 C7 Ir1 126.2(9) . . ?
C7 C8 Ir1 69.5(7) . . ?
C7 C8 C9 108.3(11) . . ?
C7 C8 C13 126.3(12) . . ?
C9 C8 Ir1 69.9(7) . . ?
C9 C8 C13 125.4(12) . . ?
C13 C8 Ir1 126.8(8) . . ?
C8 C9 Ir1 71.5(7) . . ?
C8 C9 C10 107.3(10) . . ?
C8 C9 C14 127.7(11) . . ?
C10 C9 Ir1 70.5(6) . . ?
C10 C9 C14 125.0(11) . . ?
C14 C9 Ir1 125.1(9) . . ?
C9 C10 Ir1 70.3(6) . . ?
C9 C10 C15 124.1(11) . . ?
C11 C10 Ir1 71.2(7) . . ?
C11 C10 C9 107.3(11) . . ?
C11 C10 C15 128.6(12) . . ?
C15 C10 Ir1 125.1(8) . . ?
C7 C11 Ir1 70.2(7) . . ?
C7 C11 C16 124.1(12) . . ?
C10 C11 Ir1 71.9(6) . . ?
C10 C11 C7 111.1(12) . . ?
C10 C11 C16 124.9(13) . . ?
C16 C11 Ir1 126.2(9) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 1554766'
_audit_update_record             
;
2017-08-29 deposited with the CCDC.
2017-09-01 downloaded from the CCDC.
;
_audit_creation_date             2017-08-29
_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         'C32 H36 Ru2 S4'
_chemical_formula_sum            'C32 H36 Ru2 S4'
_chemical_formula_weight         750.99
_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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.3501(3)
_cell_length_b                   11.5760(4)
_cell_length_c                   15.4298(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.101(2)
_cell_angle_gamma                90
_cell_volume                     1489.27(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6279
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      66.69
_cell_measurement_theta_min      2.87
_shelx_estimated_absorpt_T_max   0.352
_shelx_estimated_absorpt_T_min   0.047
_exptl_absorpt_coefficient_mu    10.983
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.3523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1329 before and 0.0700 after correction.
The Ratio of minimum to maximum transmission is 0.4679.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.723
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1885
_diffrn_reflns_av_unetI/netI     0.1038
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10648
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        66.684
_diffrn_reflns_theta_max         66.684
_diffrn_reflns_theta_min         4.778
_diffrn_ambient_temperature      170.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2327
_reflns_number_total             2530
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART APEX2 (BRuker, 2012)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         2.458
_refine_diff_density_min         -2.258
_refine_diff_density_rms         0.285
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2530
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0702
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1373P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.1845
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C13(H13)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_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 0.82362(4) 0.46048(4) 0.43310(2) 0.0157(3) Uani 1 1 d . . . . .
S1 S 0.89495(15) 0.50274(12) 0.58097(8) 0.0187(4) Uani 1 1 d . . . . .
S2 S 0.79755(18) 0.66414(13) 0.41832(10) 0.0221(4) Uani 1 1 d . . . . .
C1 C 0.8132(6) 0.6424(5) 0.5964(3) 0.0186(11) Uani 1 1 d . . . . .
C2 C 0.7784(6) 0.7134(5) 0.5245(4) 0.0211(12) Uani 1 1 d . . . . .
C3 C 0.7237(7) 0.8266(6) 0.5398(4) 0.0282(14) Uani 1 1 d . . . . .
H3 H 0.7029 0.8776 0.4923 0.034 Uiso 1 1 calc R . . . .
C4 C 0.7000(8) 0.8642(6) 0.6233(4) 0.0347(15) Uani 1 1 d . . . . .
H4 H 0.6628 0.9406 0.6324 0.042 Uiso 1 1 calc R . . . .
C5 C 0.7298(7) 0.7919(6) 0.6936(4) 0.0332(15) Uani 1 1 d . . . . .
H5 H 0.7117 0.8177 0.7507 0.040 Uiso 1 1 calc R . . . .
C6 C 0.7859(7) 0.6822(6) 0.6799(4) 0.0281(14) Uani 1 1 d . . . . .
H6 H 0.8066 0.6323 0.7281 0.034 Uiso 1 1 calc R . . . .
C7 C 0.7229(9) 0.2242(6) 0.5493(4) 0.0361(16) Uani 1 1 d . . . . .
H7A H 0.8355 0.2047 0.5635 0.054 Uiso 1 1 calc GR . . . .
H7B H 0.6600 0.1531 0.5422 0.054 Uiso 1 1 calc GR . . . .
H7C H 0.6815 0.2705 0.5964 0.054 Uiso 1 1 calc GR . . . .
C8 C 0.7102(7) 0.2923(5) 0.4664(4) 0.0251(13) Uani 1 1 d . . . . .
C9 C 0.8197(7) 0.2737(5) 0.4015(4) 0.0229(13) Uani 1 1 d . . . . .
H9 H 0.9024 0.2178 0.4102 0.028 Uiso 1 1 calc R . . . .
C10 C 0.8068(7) 0.3389(5) 0.3223(4) 0.0212(12) Uani 1 1 d . . . . .
H10 H 0.8800 0.3236 0.2787 0.025 Uiso 1 1 calc R . . . .
C11 C 0.6893(6) 0.4246(5) 0.3073(3) 0.0189(12) Uani 1 1 d . . . . .
C12 C 0.5811(7) 0.4394(5) 0.3746(4) 0.0207(12) Uani 1 1 d . . . . .
H12 H 0.4992 0.4960 0.3665 0.025 Uiso 1 1 calc R . . . .
C13 C 0.5876(6) 0.3765(5) 0.4512(4) 0.0219(12) Uani 1 1 d . . . . .
H13 H 0.5107 0.3896 0.4933 0.026 Uiso 1 1 calc R . . . .
C14 C 0.6759(7) 0.4984(5) 0.2271(4) 0.0228(12) Uani 1 1 d . . . . .
H14 H 0.6410 0.5771 0.2450 0.027 Uiso 1 1 calc R . . . .
C15 C 0.5466(9) 0.4509(6) 0.1632(4) 0.0296(15) Uani 1 1 d . . . . .
H15A H 0.5798 0.3751 0.1423 0.044 Uiso 1 1 calc GR . . . .
H15B H 0.5313 0.5040 0.1140 0.044 Uiso 1 1 calc GR . . . .
H15C H 0.4457 0.4431 0.1923 0.044 Uiso 1 1 calc GR . . . .
C16 C 0.8380(8) 0.5117(7) 0.1848(5) 0.0350(15) Uani 1 1 d . . . . .
H16A H 0.9188 0.5402 0.2280 0.052 Uiso 1 1 calc GR . . . .
H16B H 0.8264 0.5668 0.1366 0.052 Uiso 1 1 calc GR . . . .
H16C H 0.8718 0.4367 0.1628 0.052 Uiso 1 1 calc GR . . . .


_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 2.3775(13) . ?
Ru1 S1 2.4096(13) 3_766 ?
Ru1 S2 2.3774(14) . ?
Ru1 C8 2.237(6) . ?
Ru1 C9 2.216(6) . ?
Ru1 C10 2.213(5) . ?
Ru1 C11 2.228(5) . ?
Ru1 C12 2.186(5) . ?
Ru1 C13 2.229(5) . ?
S1 Ru1 2.4096(13) 3_766 ?
S1 C1 1.776(6) . ?
S2 C2 1.750(6) . ?
C1 C2 1.398(8) . ?
C1 C6 1.399(8) . ?
C2 C3 1.413(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.374(10) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C8 1.501(8) . ?
C8 C9 1.409(9) . ?
C8 C13 1.424(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.435(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.406(8) . ?
C11 C12 1.423(8) . ?
C11 C14 1.502(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(8) . ?
C13 H13 0.9500 . ?
C14 H14 1.0000 . ?
C14 C15 1.525(9) . ?
C14 C16 1.542(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
S1 Ru1 S1 81.68(5) . 3_766 ?
S1 Ru1 S2 84.54(5) . . ?
S2 Ru1 S1 84.31(5) . 3_766 ?
C8 Ru1 S1 126.99(16) . 3_766 ?
C8 Ru1 S1 92.62(15) . . ?
C8 Ru1 S2 147.92(16) . . ?
C9 Ru1 S1 98.94(15) . 3_766 ?
C9 Ru1 S1 114.32(17) . . ?
C9 Ru1 S2 161.10(17) . . ?
C9 Ru1 C8 36.9(2) . . ?
C9 Ru1 C11 68.0(2) . . ?
C9 Ru1 C13 66.4(2) . . ?
C10 Ru1 S1 150.95(15) . . ?
C10 Ru1 S1 93.68(14) . 3_766 ?
C10 Ru1 S2 123.72(15) . . ?
C10 Ru1 C8 67.3(2) . . ?
C10 Ru1 C9 37.8(2) . . ?
C10 Ru1 C11 36.9(2) . . ?
C10 Ru1 C13 78.4(2) . . ?
C11 Ru1 S1 113.70(15) . 3_766 ?
C11 Ru1 S1 164.30(15) . . ?
C11 Ru1 S2 93.55(16) . . ?
C11 Ru1 C8 80.7(2) . . ?
C11 Ru1 C13 67.7(2) . . ?
C12 Ru1 S1 150.30(17) . 3_766 ?
C12 Ru1 S1 126.72(17) . . ?
C12 Ru1 S2 89.60(16) . . ?
C12 Ru1 C8 66.6(2) . . ?
C12 Ru1 C9 78.3(2) . . ?
C12 Ru1 C10 65.9(2) . . ?
C12 Ru1 C11 37.6(2) . . ?
C12 Ru1 C13 36.6(2) . . ?
C13 Ru1 S1 164.10(16) . 3_766 ?
C13 Ru1 S1 98.44(15) . . ?
C13 Ru1 S2 111.56(16) . . ?
C13 Ru1 C8 37.2(2) . . ?
Ru1 S1 Ru1 98.32(5) . 3_766 ?
C1 S1 Ru1 103.60(17) . 3_766 ?
C1 S1 Ru1 103.73(18) . . ?
C2 S2 Ru1 104.2(2) . . ?
C2 C1 S1 119.6(4) . . ?
C2 C1 C6 120.0(5) . . ?
C6 C1 S1 120.4(5) . . ?
C1 C2 S2 121.7(4) . . ?
C1 C2 C3 117.9(5) . . ?
C3 C2 S2 120.4(5) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(6) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(6) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.1(6) . . ?
C6 C5 H5 120.4 . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.4(6) . . ?
C5 C6 H6 119.3 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
C7 C8 Ru1 129.9(4) . . ?
C9 C8 Ru1 70.8(3) . . ?
C9 C8 C7 120.5(6) . . ?
C9 C8 C13 118.4(5) . . ?
C13 C8 Ru1 71.1(3) . . ?
C13 C8 C7 121.1(6) . . ?
Ru1 C9 H9 129.1 . . ?
C8 C9 Ru1 72.4(3) . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.2(5) . . ?
C10 C9 Ru1 71.0(3) . . ?
C10 C9 H9 119.9 . . ?
Ru1 C10 H10 130.5 . . ?
C9 C10 Ru1 71.2(3) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 Ru1 72.1(3) . . ?
C11 C10 C9 122.1(5) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 Ru1 71.0(3) . . ?
C10 C11 C12 115.4(5) . . ?
C10 C11 C14 123.9(5) . . ?
C12 C11 Ru1 69.6(3) . . ?
C12 C11 C14 120.7(5) . . ?
C14 C11 Ru1 128.5(4) . . ?
Ru1 C12 H12 128.4 . . ?
C11 C12 Ru1 72.8(3) . . ?
C11 C12 H12 117.9 . . ?
C13 C12 Ru1 73.4(3) . . ?
C13 C12 C11 124.2(5) . . ?
C13 C12 H12 117.9 . . ?
Ru1 C13 H13 130.7 . . ?
C8 C13 Ru1 71.7(3) . . ?
C8 C13 H13 120.2 . . ?
C12 C13 Ru1 70.0(3) . . ?
C12 C13 C8 119.6(5) . . ?
C12 C13 H13 120.2 . . ?
C11 C14 H14 107.5 . . ?
C11 C14 C15 110.3(5) . . ?
C11 C14 C16 112.2(5) . . ?
C15 C14 H14 107.5 . . ?
C15 C14 C16 111.7(5) . . ?
C16 C14 H14 107.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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_compound6
_database_code_depnum_ccdc_archive 'CCDC 1554767'
_audit_update_record             
;
2017-08-29 deposited with the CCDC.
2017-09-01 downloaded from the CCDC.
;
_audit_creation_date             2017-08-29
_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         'C16 H16 Cl2 Os S2'
_chemical_formula_sum            'C16 H16 Cl2 Os S2'
_chemical_formula_weight         533.51
_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'
Os Os -4.9801 6.2216 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.0325(9)
_cell_length_b                   15.8037(10)
_cell_length_c                   16.5123(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3400.9(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      66.56
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   0.107
_shelx_estimated_absorpt_T_min   0.050
_exptl_absorpt_coefficient_mu    19.258
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1356 before and 0.0965 after correction.
The Ratio of minimum to maximum transmission is 0.6070.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.084
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.341
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33857
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        65.063
_diffrn_reflns_theta_max         65.063
_diffrn_reflns_theta_min         5.150
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2803
_reflns_number_total             2874
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART APEX2 (BRuker, 2012)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         2.252
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2874
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.208
_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)+(0.0465P)²+19.2419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.0986
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C12(H12)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Os1 Os 0.58968(2) 0.29497(2) 0.47619(2) 0.01299(14) Uani 1 1 d . . . . .
Cl1 Cl 0.44219(18) 0.06021(11) 0.27044(11) 0.0407(5) Uani 1 1 d . . . . .
Cl2 Cl 0.29528(14) 0.43519(12) 0.28949(11) 0.0394(4) Uani 1 1 d . . . . .
S1 S 0.55079(12) 0.18546(9) 0.39388(9) 0.0201(3) Uani 1 1 d . . . . .
S2 S 0.47212(11) 0.37183(9) 0.40792(9) 0.0196(3) Uani 1 1 d . . . . .
C1 C 0.4496(5) 0.2197(4) 0.3323(4) 0.0204(13) Uani 1 1 d . . . . .
C2 C 0.4164(5) 0.3040(4) 0.3373(4) 0.0191(13) Uani 1 1 d . . . . .
C3 C 0.3372(5) 0.3304(5) 0.2864(4) 0.0268(14) Uani 1 1 d . . . . .
C4 C 0.2876(5) 0.2752(5) 0.2334(4) 0.0305(15) Uani 1 1 d . . . . .
H4 H 0.2330 0.2943 0.2000 0.037 Uiso 1 1 calc R . . . .
C5 C 0.3201(6) 0.1917(5) 0.2307(4) 0.0342(17) Uani 1 1 d . . . . .
H5 H 0.2867 0.1530 0.1955 0.041 Uiso 1 1 calc R . . . .
C6 C 0.4004(6) 0.1641(5) 0.2786(4) 0.0292(16) Uani 1 1 d . . . . .
C7 C 0.7020(5) 0.2262(4) 0.5537(4) 0.0193(12) Uani 1 1 d . . . . .
H7 H 0.7272 0.1698 0.5547 0.023 Uiso 1 1 calc R . . . .
C8 C 0.6151(5) 0.2466(4) 0.5994(4) 0.0203(12) Uani 1 1 d . . . . .
C9 C 0.5851(5) 0.3336(4) 0.6040(4) 0.0215(14) Uani 1 1 d . . . . .
H9 H 0.5276 0.3490 0.6361 0.026 Uiso 1 1 calc R . . . .
C10 C 0.6398(5) 0.3972(4) 0.5611(4) 0.0206(13) Uani 1 1 d . . . . .
H10 H 0.6220 0.4550 0.5678 0.025 Uiso 1 1 calc R . . . .
C11 C 0.7213(5) 0.3743(4) 0.5082(4) 0.0180(12) Uani 1 1 d . . . . .
C12 C 0.7534(5) 0.2874(4) 0.5061(4) 0.0186(12) Uani 1 1 d . . . . .
H12 H 0.8093 0.2710 0.4727 0.022 Uiso 1 1 calc R . . . .
C13 C 0.5533(6) 0.1801(5) 0.6439(4) 0.0328(16) Uani 1 1 d . . . . .
H13A H 0.4812 0.1977 0.6464 0.049 Uiso 1 1 calc GR . . . .
H13B H 0.5802 0.1736 0.6990 0.049 Uiso 1 1 calc GR . . . .
H13C H 0.5584 0.1260 0.6152 0.049 Uiso 1 1 calc GR . . . .
C14 C 0.7794(5) 0.4385(4) 0.4567(4) 0.0252(14) Uani 1 1 d . . . . .
H14 H 0.8097 0.4078 0.4095 0.030 Uiso 1 1 calc R . . . .
C15 C 0.8674(6) 0.4741(5) 0.5071(6) 0.046(2) Uani 1 1 d . . . . .
H15A H 0.8397 0.5109 0.5496 0.068 Uiso 1 1 calc GR . . . .
H15B H 0.9134 0.5068 0.4721 0.068 Uiso 1 1 calc GR . . . .
H15C H 0.9056 0.4275 0.5320 0.068 Uiso 1 1 calc GR . . . .
C16 C 0.7128(6) 0.5096(5) 0.4240(5) 0.0391(19) Uani 1 1 d . . . . .
H16A H 0.6595 0.4860 0.3888 0.059 Uiso 1 1 calc GR . . . .
H16B H 0.7554 0.5490 0.3928 0.059 Uiso 1 1 calc GR . . . .
H16C H 0.6806 0.5398 0.4692 0.059 Uiso 1 1 calc GR . . . .


_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
Os1 S1 2.2582(14) . ?
Os1 S2 2.2568(14) . ?
Os1 C7 2.228(6) . ?
Os1 C8 2.198(6) . ?
Os1 C9 2.197(6) . ?
Os1 C10 2.236(6) . ?
Os1 C11 2.189(6) . ?
Os1 C12 2.193(6) . ?
Cl1 C6 1.735(8) . ?
Cl2 C3 1.745(8) . ?
S1 C1 1.751(7) . ?
S2 C2 1.742(7) . ?
C1 C2 1.404(9) . ?
C1 C6 1.403(9) . ?
C2 C3 1.396(10) . ?
C3 C4 1.393(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.398(9) . ?
C7 C12 1.414(9) . ?
C8 C9 1.431(10) . ?
C8 C13 1.515(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.422(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.421(9) . ?
C11 C12 1.435(9) . ?
C11 C14 1.525(9) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.524(10) . ?
C14 C16 1.519(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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 Os1 S1 87.68(5) . . ?
C7 Os1 S1 96.87(16) . . ?
C7 Os1 S2 174.66(16) . . ?
C7 Os1 C10 78.5(2) . . ?
C8 Os1 S1 108.92(17) . . ?
C8 Os1 S2 138.75(17) . . ?
C8 Os1 C7 36.8(2) . . ?
C8 Os1 C10 68.1(2) . . ?
C9 Os1 S1 141.68(19) . . ?
C9 Os1 S2 108.16(17) . . ?
C9 Os1 C7 66.5(2) . . ?
C9 Os1 C8 38.0(3) . . ?
C9 Os1 C10 37.4(2) . . ?
C10 Os1 S1 175.14(17) . . ?
C10 Os1 S2 97.05(16) . . ?
C11 Os1 S1 139.46(17) . . ?
C11 Os1 S2 110.13(16) . . ?
C11 Os1 C7 68.0(2) . . ?
C11 Os1 C8 81.8(2) . . ?
C11 Os1 C9 68.3(2) . . ?
C11 Os1 C10 37.5(2) . . ?
C11 Os1 C12 38.2(2) . . ?
C12 Os1 S1 108.21(17) . . ?
C12 Os1 S2 143.34(17) . . ?
C12 Os1 C7 37.3(2) . . ?
C12 Os1 C8 68.0(2) . . ?
C12 Os1 C9 79.9(2) . . ?
C12 Os1 C10 67.3(2) . . ?
C1 S1 Os1 106.4(2) . . ?
C2 S2 Os1 106.6(2) . . ?
C2 C1 S1 119.4(5) . . ?
C6 C1 S1 121.2(5) . . ?
C6 C1 C2 119.4(6) . . ?
C1 C2 S2 119.7(5) . . ?
C3 C2 S2 121.9(5) . . ?
C3 C2 C1 118.4(6) . . ?
C2 C3 Cl2 119.8(5) . . ?
C4 C3 Cl2 117.9(6) . . ?
C4 C3 C2 122.3(7) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.3(7) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.9(6) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 Cl1 119.9(6) . . ?
C5 C6 Cl1 119.5(5) . . ?
C5 C6 C1 120.6(7) . . ?
Os1 C7 H7 134.0 . . ?
C8 C7 Os1 70.5(4) . . ?
C8 C7 H7 119.2 . . ?
C8 C7 C12 121.7(6) . . ?
C12 C7 Os1 70.0(3) . . ?
C12 C7 H7 119.2 . . ?
C7 C8 Os1 72.7(4) . . ?
C7 C8 C9 118.1(6) . . ?
C7 C8 C13 122.2(6) . . ?
C9 C8 Os1 70.9(3) . . ?
C9 C8 C13 119.6(6) . . ?
C13 C8 Os1 127.6(5) . . ?
Os1 C9 H9 129.1 . . ?
C8 C9 Os1 71.1(3) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 Os1 72.8(3) . . ?
C10 C9 C8 121.0(6) . . ?
C10 C9 H9 119.5 . . ?
Os1 C10 H10 134.2 . . ?
C9 C10 Os1 69.8(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 Os1 69.5(3) . . ?
C11 C10 C9 120.1(5) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 Os1 73.1(3) . . ?
C10 C11 C12 118.4(6) . . ?
C10 C11 C14 123.0(6) . . ?
C12 C11 Os1 71.0(3) . . ?
C12 C11 C14 118.6(6) . . ?
C14 C11 Os1 129.5(4) . . ?
Os1 C12 H12 129.0 . . ?
C7 C12 Os1 72.7(4) . . ?
C7 C12 C11 120.2(6) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 Os1 70.7(3) . . ?
C11 C12 H12 119.9 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14 107.9 . . ?
C15 C14 C11 108.4(6) . . ?
C15 C14 H14 107.9 . . ?
C16 C14 C11 114.0(6) . . ?
C16 C14 H14 107.9 . . ?
C16 C14 C15 110.5(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
