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

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

data_mesc186_P21c
_database_code_depnum_ccdc_archive 'CCDC 1406019'
_audit_update_record             
;
2015-06-10 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;
_audit_creation_date             2014-08-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4866)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
3-Hydroxy-6-methyl-2-(p-tolyl)-4H-pyran-4-thione 
;
_chemical_formula_moiety         'C13 H12 O2 S'
_chemical_formula_sum            'C13 H12 O2 S'
_chemical_formula_weight         232.29
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.1036(4)
_cell_length_b                   6.9087(2)
_cell_length_c                   14.7366(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.0720(13)
_cell_angle_gamma                90
_cell_volume                     1109.42(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.023
_cell_measurement_theta_min      2.817
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.934
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction. 
wR2(int) was 0.0839 before and 0.0450 after correction. 
The Ratio of minimum to maximum transmission is 0.8564. 
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.016
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            52010
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.085
_diffrn_reflns_theta_min         1.869
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2854
_reflns_number_total             3261
_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       'APEX2 v2013.6-2'
_computing_data_collection       'APEX2 v2013.6-2'
_computing_data_reduction        'APEX2 v2013.6-2'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         3261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.038
_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)+(0.0570P)²+0.3865P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0965
_refine_special_details          
;
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 Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C9(H9), C11(H11), C12(H12)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), 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
S1 S 0.21269(2) 0.59236(4) -0.05514(2) 0.01925(9) Uani 1 1 d . . . . .
O1 O 0.29098(6) 0.56429(10) 0.25291(5) 0.01342(15) Uani 1 1 d . . . . .
O2 O 0.45263(7) 0.61506(12) 0.06475(5) 0.01679(17) Uani 1 1 d . . . . .
H2 H 0.4174(17) 0.613(3) 0.0103(13) 0.040(5) Uiso 1 1 d . . . . .
C1 C 0.38605(9) 0.58506(13) 0.20716(7) 0.01178(18) Uani 1 1 d . . . . .
C2 C 0.36071(9) 0.59618(14) 0.11229(7) 0.01270(19) Uani 1 1 d . . . . .
C3 C 0.23737(9) 0.58506(14) 0.06129(7) 0.01387(19) Uani 1 1 d . . . . .
C4 C 0.14405(9) 0.56485(15) 0.11429(7) 0.0153(2) Uani 1 1 d . . . . .
H4 H 0.0604 0.5598 0.0841 0.018 Uiso 1 1 calc R . . . .
C5 C 0.17364(9) 0.55276(15) 0.20770(7) 0.01442(19) Uani 1 1 d . . . . .
C6 C 0.08672(10) 0.51946(18) 0.27133(8) 0.0211(2) Uani 1 1 d . . . . .
H6A H 0.1089 0.3998 0.3063 0.032 Uiso 1 1 calc GR . . . .
H6B H 0.0031 0.5080 0.2353 0.032 Uiso 1 1 calc GR . . . .
H6C H 0.0908 0.6286 0.3143 0.032 Uiso 1 1 calc GR . . . .
C7 C 0.50516(9) 0.59104(14) 0.27033(7) 0.01185(19) Uani 1 1 d . . . . .
C8 C 0.61562(9) 0.57485(15) 0.23818(7) 0.0152(2) Uani 1 1 d . . . . .
H8 H 0.6145 0.5631 0.1738 0.018 Uiso 1 1 calc R . . . .
C9 C 0.72652(9) 0.57602(15) 0.30037(8) 0.0166(2) Uani 1 1 d . . . . .
H9 H 0.8006 0.5637 0.2776 0.020 Uiso 1 1 calc R . . . .
C10 C 0.73260(9) 0.59473(14) 0.39534(7) 0.0154(2) Uani 1 1 d . . . . .
C11 C 0.62225(10) 0.61324(15) 0.42699(7) 0.0165(2) Uani 1 1 d . . . . .
H11 H 0.6239 0.6279 0.4913 0.020 Uiso 1 1 calc R . . . .
C12 C 0.51040(9) 0.61051(14) 0.36593(7) 0.0144(2) Uani 1 1 d . . . . .
H12 H 0.4365 0.6219 0.3890 0.017 Uiso 1 1 calc R . . . .
C13 C 0.85379(10) 0.59287(16) 0.46131(8) 0.0209(2) Uani 1 1 d . . . . .
H13A H 0.8677 0.4646 0.4898 0.031 Uiso 1 1 calc GR . . . .
H13B H 0.8531 0.6903 0.5095 0.031 Uiso 1 1 calc GR . . . .
H13C H 0.9196 0.6225 0.4277 0.031 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
S1 C3 1.6854(10) . ?
O1 C1 1.3648(11) . ?
O1 C5 1.3469(12) . ?
O2 C2 1.3506(12) . ?
C1 C2 1.3742(14) . ?
C1 C7 1.4644(14) . ?
C2 C3 1.4322(14) . ?
C3 C4 1.4192(14) . ?
C4 C5 1.3551(14) . ?
C5 C6 1.4870(14) . ?
C7 C8 1.4016(14) . ?
C7 C12 1.4053(13) . ?
C8 C9 1.3867(14) . ?
C9 C10 1.3941(15) . ?
C10 C11 1.3981(15) . ?
C10 C13 1.5012(14) . ?
C11 C12 1.3867(14) . ?

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
C5 O1 C1 121.89(8) . . ?
O1 C1 C2 118.80(9) . . ?
O1 C1 C7 112.25(8) . . ?
C2 C1 C7 128.95(9) . . ?
O2 C2 C1 120.37(9) . . ?
O2 C2 C3 118.33(9) . . ?
C1 C2 C3 121.28(9) . . ?
C2 C3 S1 119.00(8) . . ?
C4 C3 S1 124.75(8) . . ?
C4 C3 C2 116.24(9) . . ?
C5 C4 C3 120.33(9) . . ?
O1 C5 C4 121.44(9) . . ?
O1 C5 C6 112.37(9) . . ?
C4 C5 C6 126.15(9) . . ?
C8 C7 C1 121.67(9) . . ?
C8 C7 C12 118.43(9) . . ?
C12 C7 C1 119.90(9) . . ?
C9 C8 C7 119.99(10) . . ?
C8 C9 C10 121.99(10) . . ?
C9 C10 C11 117.82(9) . . ?
C9 C10 C13 120.93(10) . . ?
C11 C10 C13 121.25(10) . . ?
C12 C11 C10 121.03(10) . . ?
C11 C12 C7 120.75(9) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 S1 0.823(19) 2.297(18) 2.9045(8) 131.1(16) .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C3 C4 C5 177.37(8) . . . . ?
O1 C1 C2 O2 -179.42(8) . . . . ?
O1 C1 C2 C3 -0.44(14) . . . . ?
O1 C1 C7 C8 167.75(9) . . . . ?
O1 C1 C7 C12 -11.26(12) . . . . ?
O2 C2 C3 S1 0.96(12) . . . . ?
O2 C2 C3 C4 179.86(9) . . . . ?
C1 O1 C5 C4 -1.23(14) . . . . ?
C1 O1 C5 C6 176.77(9) . . . . ?
C1 C2 C3 S1 -178.04(7) . . . . ?
C1 C2 C3 C4 0.86(14) . . . . ?
C1 C7 C8 C9 -178.29(9) . . . . ?
C1 C7 C12 C11 178.93(9) . . . . ?
C2 C1 C7 C8 -11.82(15) . . . . ?
C2 C1 C7 C12 169.16(10) . . . . ?
C2 C3 C4 C5 -1.45(14) . . . . ?
C3 C4 C5 O1 1.68(15) . . . . ?
C3 C4 C5 C6 -176.03(10) . . . . ?
C5 O1 C1 C2 0.59(13) . . . . ?
C5 O1 C1 C7 -179.03(8) . . . . ?
C7 C1 C2 O2 0.14(15) . . . . ?
C7 C1 C2 C3 179.12(9) . . . . ?
C7 C8 C9 C10 -0.59(15) . . . . ?
C8 C7 C12 C11 -0.12(14) . . . . ?
C8 C9 C10 C11 -0.20(15) . . . . ?
C8 C9 C10 C13 179.16(9) . . . . ?
C9 C10 C11 C12 0.82(15) . . . . ?
C10 C11 C12 C7 -0.67(15) . . . . ?
C12 C7 C8 C9 0.74(14) . . . . ?
C13 C10 C11 C12 -178.54(9) . . . . ?

####################################################################### 
# 
# 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_mesc194_P21c
_database_code_depnum_ccdc_archive 'CCDC 1406020'
_audit_update_record             
;
2015-06-10 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;
_audit_creation_date             2014-10-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
Chlorido{3-(oxo-?O)-6-methyl-2-(p-tolyl)-pyran-4(1H)-thionato-?S}(?6-p-cymene)ruthenium(II)
_chemical_formula_moiety         'C23 H25 Cl O2 Ru S'
_chemical_formula_sum            'C23 H25 Cl O2 Ru S'
_chemical_formula_weight         502.01
_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'
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      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                   15.5990(4)
_cell_length_b                   17.1726(4)
_cell_length_c                   15.8584(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.3445(10)
_cell_angle_gamma                90
_cell_volume                     4235.87(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9462
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.383
_cell_measurement_theta_min      2.576
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.757
_exptl_absorpt_coefficient_mu    0.981
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction. 
wR2(int) was 0.1007 before and 0.0422 after correction. 
The Ratio of minimum to maximum transmission is 0.8714. 
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18660
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.383
_diffrn_reflns_theta_min         2.127
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6615
_reflns_number_total             7740
_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       'APEX2 v2013.6-2'
_computing_data_collection       'APEX2 v2013.6-2'
_computing_data_reduction        'APEX2 v2013.6-2'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.126
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.090
_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     515
_refine_ls_number_reflns         7740
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.033
_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)+(0.0334P)²+6.2475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0804
_refine_special_details          
;
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:
 C20A(H20A), C20B(H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C8A(H8A), C9A(H9A), C11A(H11A), C12A(H12A), C15A(H15A), C16A(H16A),
 C18A(H18A), C19A(H19A), C4B(H4B), C8B(H8B), C9B(H9B), C11B(H11B), C12B(H12B),
 C15B(H15B), C16B(H16B), C18B(H18B), C19B(H19B)
2.c Idealised Me refined as rotating group:
 C6A(H6AA,H6AB,H6AC), C13A(H13A,H13B,H13C), C21A(H21A,H21B,H21C), C22A(H22A,
 H22B,H22C), C23A(H23A,H23B,H23C), C6B(H6BA,H6BB,H6BC), C13B(H13D,H13E,H13F),
 C21B(H21D,H21E,H21F), C22B(H22D,H22E,H22F), C23B(H23D,H23E,H23F)
;
_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
Ru1A Ru -0.12973(2) 0.41336(2) 0.09662(2) 0.01547(7) Uani 1 1 d . . . . .
Cl1A Cl -0.15435(5) 0.30056(4) 0.18234(5) 0.02081(17) Uani 1 1 d . . . . .
S1A S -0.16781(5) 0.33661(5) -0.02356(5) 0.02418(18) Uani 1 1 d . . . . .
O1A O 0.08718(14) 0.23111(13) -0.05683(13) 0.0227(5) Uani 1 1 d . . . . .
O2A O -0.00896(13) 0.36608(12) 0.08155(13) 0.0179(4) Uani 1 1 d . . . . .
C1A C 0.0799(2) 0.28236(17) 0.00850(18) 0.0179(6) Uani 1 1 d . . . . .
C2A C 0.00036(19) 0.31572(17) 0.02064(18) 0.0164(6) Uani 1 1 d . . . . .
C3A C -0.0710(2) 0.29487(18) -0.03638(19) 0.0201(7) Uani 1 1 d . . . . .
C4A C -0.0585(2) 0.24239(19) -0.1028(2) 0.0230(7) Uani 1 1 d . . . . .
H4A H -0.1053 0.2288 -0.1418 0.028 Uiso 1 1 calc R . . . .
C5A C 0.0198(2) 0.21162(19) -0.1108(2) 0.0250(7) Uani 1 1 d . . . . .
C6A C 0.0451(3) 0.1549(2) -0.1754(2) 0.0380(9) Uani 1 1 d . . . . .
H6AA H 0.0968 0.1736 -0.2006 0.057 Uiso 1 1 calc GR . . . .
H6AB H -0.0018 0.1494 -0.2197 0.057 Uiso 1 1 calc GR . . . .
H6AC H 0.0571 0.1042 -0.1486 0.057 Uiso 1 1 calc GR . . . .
C7A C 0.16191(19) 0.29401(17) 0.05780(19) 0.0179(6) Uani 1 1 d . . . . .
C8A C 0.1709(2) 0.34597(19) 0.12593(19) 0.0215(7) Uani 1 1 d . . . . .
H8A H 0.1221 0.3736 0.1423 0.026 Uiso 1 1 calc R . . . .
C9A C 0.2502(2) 0.3576(2) 0.1699(2) 0.0242(7) Uani 1 1 d . . . . .
H9A H 0.2548 0.3930 0.2160 0.029 Uiso 1 1 calc R . . . .
C10A C 0.3228(2) 0.3186(2) 0.1478(2) 0.0264(8) Uani 1 1 d . . . . .
C11A C 0.3135(2) 0.2654(2) 0.0817(2) 0.0292(8) Uani 1 1 d . . . . .
H11A H 0.3623 0.2369 0.0666 0.035 Uiso 1 1 calc R . . . .
C12A C 0.2347(2) 0.2528(2) 0.0371(2) 0.0250(7) Uani 1 1 d . . . . .
H12A H 0.2301 0.2160 -0.0077 0.030 Uiso 1 1 calc R . . . .
C13A C 0.4092(2) 0.3325(3) 0.1947(2) 0.0381(9) Uani 1 1 d . . . . .
H13A H 0.4417 0.3703 0.1636 0.057 Uiso 1 1 calc GR . . . .
H13B H 0.4411 0.2834 0.1999 0.057 Uiso 1 1 calc GR . . . .
H13C H 0.4009 0.3529 0.2512 0.057 Uiso 1 1 calc GR . . . .
C14A C -0.2438(2) 0.4897(2) 0.0931(2) 0.0294(8) Uani 1 1 d . . . . .
C15A C -0.2102(2) 0.47865(19) 0.1771(2) 0.0274(8) Uani 1 1 d . . . . .
H15A H -0.2470 0.4598 0.2175 0.033 Uiso 1 1 calc R . . . .
C16A C -0.1233(2) 0.49474(18) 0.2032(2) 0.0252(7) Uani 1 1 d . . . . .
H16A H -0.1035 0.4882 0.2609 0.030 Uiso 1 1 calc R . . . .
C17A C -0.0657(2) 0.52041(17) 0.1444(2) 0.0233(7) Uani 1 1 d . . . . .
C18A C -0.0983(2) 0.53085(17) 0.0591(2) 0.0234(7) Uani 1 1 d . . . . .
H18A H -0.0610 0.5482 0.0183 0.028 Uiso 1 1 calc R . . . .
C19A C -0.1847(2) 0.51592(19) 0.0344(2) 0.0274(8) Uani 1 1 d . . . . .
H19A H -0.2047 0.5234 -0.0231 0.033 Uiso 1 1 calc R . . . .
C20A C -0.3375(2) 0.4748(3) 0.0678(3) 0.0453(11) Uani 1 1 d . . . . .
H20A H -0.3699 0.5157 0.0972 0.054 Uiso 1 1 calc R . . . .
C21A C -0.3677(3) 0.3968(3) 0.1016(3) 0.0576(14) Uani 1 1 d . . . . .
H21A H -0.3385 0.3541 0.0742 0.086 Uiso 1 1 calc GR . . . .
H21B H -0.4300 0.3918 0.0894 0.086 Uiso 1 1 calc GR . . . .
H21C H -0.3538 0.3944 0.1629 0.086 Uiso 1 1 calc GR . . . .
C22A C -0.3628(3) 0.4848(3) -0.0243(3) 0.0619(14) Uani 1 1 d . . . . .
H22A H -0.3454 0.5367 -0.0424 0.093 Uiso 1 1 calc GR . . . .
H22B H -0.4253 0.4793 -0.0343 0.093 Uiso 1 1 calc GR . . . .
H22C H -0.3343 0.4451 -0.0566 0.093 Uiso 1 1 calc GR . . . .
C23A C 0.0282(2) 0.5307(2) 0.1688(2) 0.0296(8) Uani 1 1 d . . . . .
H23A H 0.0416 0.5102 0.2259 0.044 Uiso 1 1 calc GR . . . .
H23B H 0.0427 0.5862 0.1676 0.044 Uiso 1 1 calc GR . . . .
H23C H 0.0616 0.5025 0.1288 0.044 Uiso 1 1 calc GR . . . .
Ru1B Ru 0.31457(2) 0.54318(2) 0.47845(2) 0.01886(8) Uani 1 1 d . . . . .
Cl1B Cl 0.33106(5) 0.41996(4) 0.40748(5) 0.02622(18) Uani 1 1 d . . . . .
S1B S 0.16457(6) 0.51804(6) 0.46628(6) 0.0335(2) Uani 1 1 d . . . . .
O1B O 0.15325(15) 0.35937(13) 0.68506(15) 0.0286(5) Uani 1 1 d . . . . .
O2B O 0.30826(14) 0.47677(13) 0.58727(14) 0.0264(5) Uani 1 1 d . . . . .
C1B C 0.2299(2) 0.39335(19) 0.6712(2) 0.0260(8) Uani 1 1 d . . . . .
C2B C 0.2359(2) 0.44323(19) 0.6027(2) 0.0238(7) Uani 1 1 d . . . . .
C3B C 0.1594(2) 0.4577(2) 0.5499(2) 0.0290(8) Uani 1 1 d . . . . .
C4B C 0.0816(2) 0.4212(2) 0.5698(2) 0.0316(8) Uani 1 1 d . . . . .
H4B H 0.0299 0.4311 0.5359 0.038 Uiso 1 1 calc R . . . .
C5B C 0.0811(2) 0.3729(2) 0.6358(2) 0.0322(8) Uani 1 1 d . . . . .
C6B C 0.0055(2) 0.3294(2) 0.6640(3) 0.0412(10) Uani 1 1 d . . . . .
H6BA H 0.0154 0.2733 0.6587 0.062 Uiso 1 1 calc GR . . . .
H6BB H -0.0462 0.3442 0.6286 0.062 Uiso 1 1 calc GR . . . .
H6BC H -0.0023 0.3422 0.7232 0.062 Uiso 1 1 calc GR . . . .
C7B C 0.2970(2) 0.37079(19) 0.7344(2) 0.0244(7) Uani 1 1 d . . . . .
C8B C 0.3796(2) 0.4025(2) 0.7380(2) 0.0291(8) Uani 1 1 d . . . . .
H8B H 0.3939 0.4393 0.6965 0.035 Uiso 1 1 calc R . . . .
C9B C 0.4413(2) 0.3809(2) 0.8015(2) 0.0348(9) Uani 1 1 d . . . . .
H9B H 0.4965 0.4045 0.8036 0.042 Uiso 1 1 calc R . . . .
C10B C 0.4243(2) 0.3254(2) 0.8624(2) 0.0329(8) Uani 1 1 d . . . . .
C11B C 0.3427(3) 0.2924(2) 0.8564(2) 0.0362(9) Uani 1 1 d . . . . .
H11B H 0.3298 0.2530 0.8957 0.043 Uiso 1 1 calc R . . . .
C12B C 0.2802(3) 0.3146(2) 0.7960(2) 0.0327(8) Uani 1 1 d . . . . .
H12B H 0.2247 0.2918 0.7954 0.039 Uiso 1 1 calc R . . . .
C13B C 0.4888(3) 0.3037(2) 0.9329(2) 0.0430(10) Uani 1 1 d . . . . .
H13D H 0.5469 0.3120 0.9152 0.064 Uiso 1 1 calc GR . . . .
H13E H 0.4815 0.2488 0.9475 0.064 Uiso 1 1 calc GR . . . .
H13F H 0.4802 0.3361 0.9824 0.064 Uiso 1 1 calc GR . . . .
C14B C 0.3446(2) 0.62037(18) 0.3753(2) 0.0220(7) Uani 1 1 d . . . . .
C15B C 0.4225(2) 0.58907(18) 0.4134(2) 0.0247(7) Uani 1 1 d . . . . .
H15B H 0.4611 0.5640 0.3786 0.030 Uiso 1 1 calc R . . . .
C16B C 0.4443(2) 0.59398(19) 0.5005(2) 0.0275(8) Uani 1 1 d . . . . .
H16B H 0.4975 0.5733 0.5236 0.033 Uiso 1 1 calc R . . . .
C17B C 0.3871(2) 0.62978(19) 0.5547(2) 0.0285(8) Uani 1 1 d . . . . .
C18B C 0.3111(2) 0.66384(18) 0.5185(2) 0.0259(7) Uani 1 1 d . . . . .
H18B H 0.2738 0.6905 0.5533 0.031 Uiso 1 1 calc R . . . .
C19B C 0.2898(2) 0.65861(18) 0.4297(2) 0.0221(7) Uani 1 1 d . . . . .
H19B H 0.2377 0.6812 0.4064 0.027 Uiso 1 1 calc R . . . .
C20B C 0.3219(2) 0.6122(2) 0.2816(2) 0.0272(8) Uani 1 1 d . . . . .
H20B H 0.3599 0.5711 0.2600 0.033 Uiso 1 1 calc R . . . .
C21B C 0.2296(2) 0.5879(2) 0.2591(2) 0.0327(8) Uani 1 1 d . . . . .
H21D H 0.2176 0.5395 0.2888 0.049 Uiso 1 1 calc GR . . . .
H21E H 0.2207 0.5796 0.1979 0.049 Uiso 1 1 calc GR . . . .
H21F H 0.1907 0.6289 0.2761 0.049 Uiso 1 1 calc GR . . . .
C22B C 0.3421(2) 0.6888(2) 0.2376(2) 0.0304(8) Uani 1 1 d . . . . .
H22D H 0.3306 0.6828 0.1763 0.046 Uiso 1 1 calc GR . . . .
H22E H 0.4028 0.7021 0.2504 0.046 Uiso 1 1 calc GR . . . .
H22F H 0.3059 0.7304 0.2577 0.046 Uiso 1 1 calc GR . . . .
C23B C 0.4053(3) 0.6278(2) 0.6489(2) 0.0420(10) Uani 1 1 d . . . . .
H23D H 0.3511 0.6308 0.6761 0.063 Uiso 1 1 calc GR . . . .
H23E H 0.4418 0.6722 0.6668 0.063 Uiso 1 1 calc GR . . . .
H23F H 0.4349 0.5792 0.6653 0.063 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
Ru1A Cl1A 2.4140(7) . ?
Ru1A S1A 2.3560(8) . ?
Ru1A O2A 2.082(2) . ?
Ru1A C14A 2.207(3) . ?
Ru1A C15A 2.168(3) . ?
Ru1A C16A 2.190(3) . ?
Ru1A C17A 2.199(3) . ?
Ru1A C18A 2.170(3) . ?
Ru1A C19A 2.163(3) . ?
S1A C3A 1.697(3) . ?
O1A C1A 1.371(4) . ?
O1A C5A 1.346(4) . ?
O2A C2A 1.313(4) . ?
C1A C2A 1.393(4) . ?
C1A C7A 1.462(4) . ?
C2A C3A 1.426(4) . ?
C3A C4A 1.411(4) . ?
C4A C5A 1.346(5) . ?
C5A C6A 1.489(5) . ?
C7A C8A 1.400(4) . ?
C7A C12A 1.397(4) . ?
C8A C9A 1.388(4) . ?
C9A C10A 1.382(5) . ?
C10A C11A 1.390(5) . ?
C10A C13A 1.509(5) . ?
C11A C12A 1.388(5) . ?
C14A C15A 1.407(5) . ?
C14A C19A 1.431(5) . ?
C14A C20A 1.509(5) . ?
C15A C16A 1.414(5) . ?
C16A C17A 1.414(5) . ?
C17A C18A 1.420(5) . ?
C17A C23A 1.495(5) . ?
C18A C19A 1.398(5) . ?
C20A C21A 1.531(6) . ?
C20A C22A 1.493(6) . ?
Ru1B Cl1B 2.4197(8) . ?
Ru1B S1B 2.3727(9) . ?
Ru1B O2B 2.077(2) . ?
Ru1B C14B 2.184(3) . ?
Ru1B C15B 2.187(3) . ?
Ru1B C16B 2.207(3) . ?
Ru1B C17B 2.179(3) . ?
Ru1B C18B 2.169(3) . ?
Ru1B C19B 2.152(3) . ?
S1B C3B 1.690(4) . ?
O1B C1B 1.363(4) . ?
O1B C5B 1.341(4) . ?
O2B C2B 1.307(4) . ?
C1B C2B 1.392(5) . ?
C1B C7B 1.447(5) . ?
C2B C3B 1.427(5) . ?
C3B C4B 1.422(5) . ?
C4B C5B 1.337(5) . ?
C5B C6B 1.492(5) . ?
C7B C8B 1.396(5) . ?
C7B C12B 1.411(5) . ?
C8B C9B 1.390(5) . ?
C9B C10B 1.396(5) . ?
C10B C11B 1.391(5) . ?
C10B C13B 1.493(5) . ?
C11B C12B 1.368(5) . ?
C14B C15B 1.421(5) . ?
C14B C19B 1.421(5) . ?
C14B C20B 1.507(5) . ?
C15B C16B 1.400(5) . ?
C16B C17B 1.425(5) . ?
C17B C18B 1.405(5) . ?
C17B C23B 1.498(5) . ?
C18B C19B 1.424(5) . ?
C20B C21B 1.516(5) . ?
C20B C22B 1.533(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1A Ru1A Cl1A 88.02(3) . . ?
O2A Ru1A Cl1A 86.31(6) . . ?
O2A Ru1A S1A 82.17(6) . . ?
O2A Ru1A C14A 164.45(11) . . ?
O2A Ru1A C15A 146.96(12) . . ?
O2A Ru1A C16A 110.40(11) . . ?
O2A Ru1A C17A 88.51(10) . . ?
O2A Ru1A C18A 96.09(10) . . ?
O2A Ru1A C19A 126.57(10) . . ?
C14A Ru1A Cl1A 109.19(9) . . ?
C14A Ru1A S1A 99.10(10) . . ?
C15A Ru1A Cl1A 87.70(9) . . ?
C15A Ru1A S1A 130.05(10) . . ?
C15A Ru1A C14A 37.51(13) . . ?
C15A Ru1A C16A 37.86(13) . . ?
C15A Ru1A C17A 68.49(12) . . ?
C15A Ru1A C18A 80.40(12) . . ?
C16A Ru1A Cl1A 94.43(9) . . ?
C16A Ru1A S1A 167.29(9) . . ?
C16A Ru1A C14A 68.31(13) . . ?
C16A Ru1A C17A 37.60(12) . . ?
C17A Ru1A Cl1A 124.35(9) . . ?
C17A Ru1A S1A 145.73(9) . . ?
C17A Ru1A C14A 81.77(13) . . ?
C18A Ru1A Cl1A 161.69(9) . . ?
C18A Ru1A S1A 110.29(9) . . ?
C18A Ru1A C14A 68.84(12) . . ?
C18A Ru1A C16A 67.68(12) . . ?
C18A Ru1A C17A 37.92(12) . . ?
C19A Ru1A Cl1A 146.68(9) . . ?
C19A Ru1A S1A 91.13(10) . . ?
C19A Ru1A C14A 38.21(13) . . ?
C19A Ru1A C15A 67.69(13) . . ?
C19A Ru1A C16A 79.97(13) . . ?
C19A Ru1A C17A 68.32(13) . . ?
C19A Ru1A C18A 37.63(13) . . ?
C3A S1A Ru1A 99.27(11) . . ?
C5A O1A C1A 122.3(3) . . ?
C2A O2A Ru1A 119.54(18) . . ?
O1A C1A C2A 119.6(3) . . ?
O1A C1A C7A 111.9(3) . . ?
C2A C1A C7A 128.5(3) . . ?
O2A C2A C1A 121.5(3) . . ?
O2A C2A C3A 120.5(3) . . ?
C1A C2A C3A 118.0(3) . . ?
C2A C3A S1A 118.5(2) . . ?
C4A C3A S1A 122.3(2) . . ?
C4A C3A C2A 119.2(3) . . ?
C5A C4A C3A 120.0(3) . . ?
O1A C5A C6A 111.5(3) . . ?
C4A C5A O1A 120.8(3) . . ?
C4A C5A C6A 127.7(3) . . ?
C8A C7A C1A 122.2(3) . . ?
C12A C7A C1A 119.9(3) . . ?
C12A C7A C8A 117.9(3) . . ?
C9A C8A C7A 120.9(3) . . ?
C10A C9A C8A 121.2(3) . . ?
C9A C10A C11A 118.0(3) . . ?
C9A C10A C13A 121.1(3) . . ?
C11A C10A C13A 120.9(3) . . ?
C12A C11A C10A 121.5(3) . . ?
C11A C12A C7A 120.4(3) . . ?
C15A C14A Ru1A 69.76(19) . . ?
C15A C14A C19A 116.5(3) . . ?
C15A C14A C20A 120.9(3) . . ?
C19A C14A Ru1A 69.26(18) . . ?
C19A C14A C20A 122.7(3) . . ?
C20A C14A Ru1A 132.0(3) . . ?
C14A C15A Ru1A 72.73(19) . . ?
C14A C15A C16A 122.1(3) . . ?
C16A C15A Ru1A 71.91(18) . . ?
C15A C16A Ru1A 70.23(19) . . ?
C15A C16A C17A 120.7(3) . . ?
C17A C16A Ru1A 71.57(18) . . ?
C16A C17A Ru1A 70.84(18) . . ?
C16A C17A C18A 117.9(3) . . ?
C16A C17A C23A 121.7(3) . . ?
C18A C17A Ru1A 69.91(18) . . ?
C18A C17A C23A 120.3(3) . . ?
C23A C17A Ru1A 126.7(2) . . ?
C17A C18A Ru1A 72.17(18) . . ?
C19A C18A Ru1A 70.94(18) . . ?
C19A C18A C17A 120.8(3) . . ?
C14A C19A Ru1A 72.53(19) . . ?
C18A C19A Ru1A 71.43(19) . . ?
C18A C19A C14A 122.0(3) . . ?
C14A C20A C21A 111.9(3) . . ?
C22A C20A C14A 114.8(3) . . ?
C22A C20A C21A 112.2(4) . . ?
S1B Ru1B Cl1B 86.67(3) . . ?
O2B Ru1B Cl1B 85.39(7) . . ?
O2B Ru1B S1B 81.91(7) . . ?
O2B Ru1B C14B 169.13(11) . . ?
O2B Ru1B C15B 132.55(11) . . ?
O2B Ru1B C16B 100.71(11) . . ?
O2B Ru1B C17B 88.21(11) . . ?
O2B Ru1B C18B 106.12(11) . . ?
O2B Ru1B C19B 141.79(11) . . ?
C14B Ru1B Cl1B 98.39(9) . . ?
C14B Ru1B S1B 108.40(9) . . ?
C14B Ru1B C15B 37.96(12) . . ?
C14B Ru1B C16B 68.46(12) . . ?
C15B Ru1B Cl1B 89.02(9) . . ?
C15B Ru1B S1B 144.78(9) . . ?
C15B Ru1B C16B 37.15(13) . . ?
C16B Ru1B Cl1B 106.91(9) . . ?
C16B Ru1B S1B 166.28(9) . . ?
C17B Ru1B Cl1B 141.82(10) . . ?
C17B Ru1B S1B 129.55(10) . . ?
C17B Ru1B C14B 82.53(13) . . ?
C17B Ru1B C15B 68.28(13) . . ?
C17B Ru1B C16B 37.90(13) . . ?
C18B Ru1B Cl1B 167.82(10) . . ?
C18B Ru1B S1B 98.71(10) . . ?
C18B Ru1B C14B 69.57(13) . . ?
C18B Ru1B C15B 80.26(13) . . ?
C18B Ru1B C16B 67.60(13) . . ?
C18B Ru1B C17B 37.72(13) . . ?
C19B Ru1B Cl1B 131.38(9) . . ?
C19B Ru1B S1B 89.39(9) . . ?
C19B Ru1B C14B 38.25(12) . . ?
C19B Ru1B C15B 67.82(12) . . ?
C19B Ru1B C16B 80.24(12) . . ?
C19B Ru1B C17B 69.04(12) . . ?
C19B Ru1B C18B 38.50(12) . . ?
C3B S1B Ru1B 98.81(13) . . ?
C5B O1B C1B 122.7(3) . . ?
C2B O2B Ru1B 119.6(2) . . ?
O1B C1B C2B 120.1(3) . . ?
O1B C1B C7B 111.8(3) . . ?
C2B C1B C7B 128.1(3) . . ?
O2B C2B C1B 121.8(3) . . ?
O2B C2B C3B 120.6(3) . . ?
C1B C2B C3B 117.6(3) . . ?
C2B C3B S1B 118.7(3) . . ?
C4B C3B S1B 122.4(3) . . ?
C4B C3B C2B 118.8(3) . . ?
C5B C4B C3B 120.2(3) . . ?
O1B C5B C6B 112.7(3) . . ?
C4B C5B O1B 120.6(3) . . ?
C4B C5B C6B 126.7(4) . . ?
C8B C7B C1B 122.7(3) . . ?
C8B C7B C12B 117.3(3) . . ?
C12B C7B C1B 120.0(3) . . ?
C9B C8B C7B 120.7(3) . . ?
C8B C9B C10B 121.8(4) . . ?
C9B C10B C13B 122.4(4) . . ?
C11B C10B C9B 116.9(4) . . ?
C11B C10B C13B 120.7(3) . . ?
C12B C11B C10B 122.2(3) . . ?
C11B C12B C7B 121.0(3) . . ?
C15B C14B Ru1B 71.13(18) . . ?
C15B C14B C20B 120.9(3) . . ?
C19B C14B Ru1B 69.66(18) . . ?
C19B C14B C15B 116.8(3) . . ?
C19B C14B C20B 122.3(3) . . ?
C20B C14B Ru1B 129.4(2) . . ?
C14B C15B Ru1B 70.91(18) . . ?
C16B C15B Ru1B 72.23(19) . . ?
C16B C15B C14B 122.2(3) . . ?
C15B C16B Ru1B 70.62(18) . . ?
C15B C16B C17B 120.3(3) . . ?
C17B C16B Ru1B 69.97(19) . . ?
C16B C17B Ru1B 72.13(19) . . ?
C16B C17B C23B 120.8(3) . . ?
C18B C17B Ru1B 70.75(19) . . ?
C18B C17B C16B 118.7(3) . . ?
C18B C17B C23B 120.5(3) . . ?
C23B C17B Ru1B 126.1(2) . . ?
C17B C18B Ru1B 71.54(19) . . ?
C17B C18B C19B 120.3(3) . . ?
C19B C18B Ru1B 70.11(18) . . ?
C14B C19B Ru1B 72.09(18) . . ?
C14B C19B C18B 121.6(3) . . ?
C18B C19B Ru1B 71.40(18) . . ?
C14B C20B C21B 113.9(3) . . ?
C14B C20B C22B 109.2(3) . . ?
C21B C20B C22B 110.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1A S1A C3A C2A -1.3(2) . . . . ?
Ru1A S1A C3A C4A -179.3(2) . . . . ?
Ru1A O2A C2A C1A -179.7(2) . . . . ?
Ru1A O2A C2A C3A 1.7(4) . . . . ?
Ru1A C14A C15A C16A 54.6(3) . . . . ?
Ru1A C14A C19A C18A -53.8(3) . . . . ?
Ru1A C14A C20A C21A 42.3(5) . . . . ?
Ru1A C14A C20A C22A -87.0(5) . . . . ?
Ru1A C15A C16A C17A 52.9(3) . . . . ?
Ru1A C16A C17A C18A 53.5(2) . . . . ?
Ru1A C16A C17A C23A -122.0(3) . . . . ?
Ru1A C17A C18A C19A 53.7(3) . . . . ?
Ru1A C18A C19A C14A 54.3(3) . . . . ?
S1A C3A C4A C5A 179.2(3) . . . . ?
O1A C1A C2A O2A -178.8(3) . . . . ?
O1A C1A C2A C3A -0.1(4) . . . . ?
O1A C1A C7A C8A 177.7(3) . . . . ?
O1A C1A C7A C12A -2.0(4) . . . . ?
O2A C2A C3A S1A 0.0(4) . . . . ?
O2A C2A C3A C4A 178.1(3) . . . . ?
C1A O1A C5A C4A 0.2(5) . . . . ?
C1A O1A C5A C6A -179.8(3) . . . . ?
C1A C2A C3A S1A -178.7(2) . . . . ?
C1A C2A C3A C4A -0.6(4) . . . . ?
C1A C7A C8A C9A -178.0(3) . . . . ?
C1A C7A C12A C11A 177.8(3) . . . . ?
C2A C1A C7A C8A -2.5(5) . . . . ?
C2A C1A C7A C12A 177.8(3) . . . . ?
C2A C3A C4A C5A 1.2(5) . . . . ?
C3A C4A C5A O1A -1.0(5) . . . . ?
C3A C4A C5A C6A 179.0(3) . . . . ?
C5A O1A C1A C2A 0.3(4) . . . . ?
C5A O1A C1A C7A -179.9(3) . . . . ?
C7A C1A C2A O2A 1.4(5) . . . . ?
C7A C1A C2A C3A -179.9(3) . . . . ?
C7A C8A C9A C10A 0.2(5) . . . . ?
C8A C7A C12A C11A -1.9(5) . . . . ?
C8A C9A C10A C11A -2.0(5) . . . . ?
C8A C9A C10A C13A 178.9(3) . . . . ?
C9A C10A C11A C12A 1.8(5) . . . . ?
C10A C11A C12A C7A 0.1(5) . . . . ?
C12A C7A C8A C9A 1.7(5) . . . . ?
C13A C10A C11A C12A -179.0(3) . . . . ?
C14A C15A C16A Ru1A -55.0(3) . . . . ?
C14A C15A C16A C17A -2.1(5) . . . . ?
C15A C14A C19A Ru1A 53.0(3) . . . . ?
C15A C14A C19A C18A -0.8(5) . . . . ?
C15A C14A C20A C21A -47.5(5) . . . . ?
C15A C14A C20A C22A -176.8(4) . . . . ?
C15A C16A C17A Ru1A -52.3(3) . . . . ?
C15A C16A C17A C18A 1.2(4) . . . . ?
C15A C16A C17A C23A -174.2(3) . . . . ?
C16A C17A C18A Ru1A -53.9(2) . . . . ?
C16A C17A C18A C19A -0.2(4) . . . . ?
C17A C18A C19A Ru1A -54.3(3) . . . . ?
C17A C18A C19A C14A 0.0(5) . . . . ?
C19A C14A C15A Ru1A -52.8(3) . . . . ?
C19A C14A C15A C16A 1.9(5) . . . . ?
C19A C14A C20A C21A 133.0(4) . . . . ?
C19A C14A C20A C22A 3.6(6) . . . . ?
C20A C14A C15A Ru1A 127.7(3) . . . . ?
C20A C14A C15A C16A -177.7(3) . . . . ?
C20A C14A C19A Ru1A -127.4(4) . . . . ?
C20A C14A C19A C18A 178.8(3) . . . . ?
C23A C17A C18A Ru1A 121.6(3) . . . . ?
C23A C17A C18A C19A 175.3(3) . . . . ?
Ru1B S1B C3B C2B 3.5(3) . . . . ?
Ru1B S1B C3B C4B -176.8(3) . . . . ?
Ru1B O2B C2B C1B 175.0(2) . . . . ?
Ru1B O2B C2B C3B -5.9(4) . . . . ?
Ru1B C14B C15B C16B -53.1(3) . . . . ?
Ru1B C14B C19B C18B 53.7(3) . . . . ?
Ru1B C14B C20B C21B 44.7(4) . . . . ?
Ru1B C14B C20B C22B 169.1(2) . . . . ?
Ru1B C15B C16B C17B -51.2(3) . . . . ?
Ru1B C16B C17B C18B -55.1(3) . . . . ?
Ru1B C16B C17B C23B 121.9(3) . . . . ?
Ru1B C17B C18B C19B -52.4(3) . . . . ?
Ru1B C18B C19B C14B -54.0(3) . . . . ?
S1B C3B C4B C5B 178.9(3) . . . . ?
O1B C1B C2B O2B -179.8(3) . . . . ?
O1B C1B C2B C3B 1.1(5) . . . . ?
O1B C1B C7B C8B -174.8(3) . . . . ?
O1B C1B C7B C12B 5.1(4) . . . . ?
O2B C2B C3B S1B 0.8(4) . . . . ?
O2B C2B C3B C4B -178.9(3) . . . . ?
C1B O1B C5B C4B 0.1(5) . . . . ?
C1B O1B C5B C6B -179.6(3) . . . . ?
C1B C2B C3B S1B 179.9(2) . . . . ?
C1B C2B C3B C4B 0.2(5) . . . . ?
C1B C7B C8B C9B 177.9(3) . . . . ?
C1B C7B C12B C11B -179.9(3) . . . . ?
C2B C1B C7B C8B 4.9(5) . . . . ?
C2B C1B C7B C12B -175.1(3) . . . . ?
C2B C3B C4B C5B -1.4(5) . . . . ?
C3B C4B C5B O1B 1.2(5) . . . . ?
C3B C4B C5B C6B -179.1(3) . . . . ?
C5B O1B C1B C2B -1.3(5) . . . . ?
C5B O1B C1B C7B 178.5(3) . . . . ?
C7B C1B C2B O2B 0.4(5) . . . . ?
C7B C1B C2B C3B -178.7(3) . . . . ?
C7B C8B C9B C10B 1.9(6) . . . . ?
C8B C7B C12B C11B 0.0(5) . . . . ?
C8B C9B C10B C11B 0.2(5) . . . . ?
C8B C9B C10B C13B -177.6(3) . . . . ?
C9B C10B C11B C12B -2.3(5) . . . . ?
C10B C11B C12B C7B 2.2(6) . . . . ?
C12B C7B C8B C9B -2.0(5) . . . . ?
C13B C10B C11B C12B 175.6(4) . . . . ?
C14B C15B C16B Ru1B 52.6(3) . . . . ?
C14B C15B C16B C17B 1.3(5) . . . . ?
C15B C14B C19B Ru1B -55.0(2) . . . . ?
C15B C14B C19B C18B -1.3(4) . . . . ?
C15B C14B C20B C21B 135.0(3) . . . . ?
C15B C14B C20B C22B -100.7(3) . . . . ?
C15B C16B C17B Ru1B 51.5(3) . . . . ?
C15B C16B C17B C18B -3.6(5) . . . . ?
C15B C16B C17B C23B 173.4(3) . . . . ?
C16B C17B C18B Ru1B 55.8(3) . . . . ?
C16B C17B C18B C19B 3.5(5) . . . . ?
C17B C18B C19B Ru1B 53.0(3) . . . . ?
C17B C18B C19B C14B -1.0(5) . . . . ?
C19B C14B C15B Ru1B 54.3(2) . . . . ?
C19B C14B C15B C16B 1.1(5) . . . . ?
C19B C14B C20B C21B -44.5(4) . . . . ?
C19B C14B C20B C22B 79.8(4) . . . . ?
C20B C14B C15B Ru1B -125.2(3) . . . . ?
C20B C14B C15B C16B -178.4(3) . . . . ?
C20B C14B C19B Ru1B 124.5(3) . . . . ?
C20B C14B C19B C18B 178.2(3) . . . . ?
C23B C17B C18B Ru1B -121.2(3) . . . . ?
C23B C17B C18B C19B -173.6(3) . . . . ?

####################################################################### 
# 
# 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_mesc210_P212121
_database_code_depnum_ccdc_archive 'CCDC 1406021'
_audit_update_record             
;
2015-06-10 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;
_audit_creation_date             2014-10-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
Chlorido{3-(oxo-?O)-2(-4-fluorophenyl)-6-methyl-pyran-4(1H)-thionato-?S}(?5-1,2,3,4,5-pentamethylcyclopentadienyl)rhodium(III)
_chemical_formula_moiety         'C22 H23 Cl0.25 F O2 Rh S, 0.75(Cl)'
_chemical_formula_sum            'C22 H23 Cl F O2 Rh S'
_chemical_formula_weight         508.82
_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 0.0033 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'
F F 0.0171 0.0103 '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'
Rh Rh -1.1178 0.9187 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_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'

_cell_length_a                   8.0870(5)
_cell_length_b                   8.4811(4)
_cell_length_c                   30.4205(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2086.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9794
_cell_measurement_temperature    90.0
_cell_measurement_theta_max      24.654
_cell_measurement_theta_min      2.493
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.796
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction. 
wR2(int) was 0.0865 before and 0.0532 after correction. 
The Ratio of minimum to maximum transmission is 0.8998.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.009
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            67109
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.448
_diffrn_reflns_theta_min         1.339
_diffrn_ambient_temperature      90.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.720
_reflns_Friedel_fraction_full    1.00
_reflns_Friedel_fraction_max     1.00
_reflns_number_gt                3473
_reflns_number_total             3862
_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       'APEX2 v2013.6-2'
_computing_data_collection       'APEX2 v2013.6-2'
_computing_data_reduction        'APEX2 v2013.6-2'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Flack x determined using 1386 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.016(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         3862
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0254
_refine_ls_restrained_S_all      1.093
_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)+(0.0210P)²+1.3719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0553
_refine_special_details          
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C17B-C16A ∼ C17A-C16A ∼ C16A-C15A ∼ C16A-C15B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C15B) = Uanis(C15A) = Uanis(C13B) = Uanis(C13A) = Uanis(C17A) =
Uanis(C17B)
4. Others
 Fixed Sof: Cl1A(0.25) C13A(0.5) C14A(0.5) C15A(0.5) C17A(0.5) C18A(0.5)
 H18A(0.5) H18B(0.5) H18C(0.5) C19A(0.5) H19A(0.5) H19B(0.5) H19C(0.5)
 C20A(0.5) H20A(0.5) H20B(0.5) H20C(0.5) C22A(0.5) H22A(0.5) H22B(0.5)
 H22C(0.5) Cl1B(0.25) C13B(0.5) C14B(0.5) C15B(0.5) C17B(0.5) C18B(0.5)
 H18D(0.5) H18E(0.5) H18F(0.5) C19B(0.5) H19D(0.5) H19E(0.5) H19F(0.5)
 C20B(0.5) H20D(0.5) H20E(0.5) H20F(0.5) C22B(0.5) H22D(0.5) H22E(0.5)
 H22F(0.5) Cl1C(0.25) Cl1D(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C9(H9), C11(H11), C12(H12)
5.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C21(H21A,H21B,H21C), C18A(H18A,H18B,H18C), C19A(H19A,H19B,
 H19C), C20A(H20A,H20B,H20C), C22A(H22A,H22B,H22C), C18B(H18D,H18E,H18F),
 C19B(H19D,H19E,H19F), C20B(H20D,H20E,H20F), C22B(H22D,H22E,H22F)
;
_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
Rh1 Rh 0.30893(5) 0.12806(4) 0.33870(2) 0.03820(11) Uani 1 1 d . . . . .
S1 S 0.11322(13) 0.13467(15) 0.39585(5) 0.0489(3) Uani 1 1 d . . . . .
F1 F 1.0895(3) 0.6735(3) 0.43768(12) 0.0588(9) Uani 1 1 d . . . . .
O1 O 0.3797(3) 0.4599(3) 0.48564(10) 0.0307(7) Uani 1 1 d . . . . .
O2 O 0.4456(4) 0.2659(3) 0.38231(11) 0.0410(8) Uani 1 1 d . . . . .
C1 C 0.4558(5) 0.4143(4) 0.44751(16) 0.0309(10) Uani 1 1 d . . . . .
C2 C 0.3757(5) 0.3137(4) 0.41847(15) 0.0315(10) Uani 1 1 d . . . . .
C3 C 0.2131(5) 0.2591(4) 0.43036(16) 0.0345(11) Uani 1 1 d . . . . .
C4 C 0.1460(5) 0.3082(5) 0.47055(16) 0.0385(12) Uani 1 1 d . . . . .
H4 H 0.0397 0.2716 0.4791 0.046 Uiso 1 1 calc R . . . .
C5 C 0.2294(5) 0.4063(4) 0.49730(16) 0.0338(11) Uani 1 1 d . . . . .
C6 C 0.1765(6) 0.4670(5) 0.54072(16) 0.0429(11) Uani 1 1 d . . . . .
H6A H 0.2552 0.4326 0.5633 0.064 Uiso 1 1 calc GR . . . .
H6B H 0.0663 0.4260 0.5477 0.064 Uiso 1 1 calc GR . . . .
H6C H 0.1731 0.5824 0.5399 0.064 Uiso 1 1 calc GR . . . .
C7 C 0.6213(5) 0.4814(4) 0.44416(16) 0.0315(10) Uani 1 1 d . . . . .
C8 C 0.7205(5) 0.4617(4) 0.40644(17) 0.0365(11) Uani 1 1 d . . . . .
H8 H 0.6787 0.4034 0.3822 0.044 Uiso 1 1 calc R . . . .
C9 C 0.8768(6) 0.5254(5) 0.40417(19) 0.0428(13) Uani 1 1 d . . . . .
H9 H 0.9436 0.5103 0.3788 0.051 Uiso 1 1 calc R . . . .
C10 C 0.9340(5) 0.6108(5) 0.43912(18) 0.0448(12) Uani 1 1 d . . . . .
C11 C 0.8438(5) 0.6324(5) 0.47717(16) 0.0417(11) Uani 1 1 d . . . . .
H11 H 0.8880 0.6902 0.5012 0.050 Uiso 1 1 calc R . . . .
C12 C 0.6870(6) 0.5674(4) 0.47929(16) 0.0365(10) Uani 1 1 d . . . . .
H12 H 0.6227 0.5814 0.5051 0.044 Uiso 1 1 calc R . . . .
C16A C 0.4003(4) -0.1074(4) 0.34038(13) 0.0222(7) Uani 1 1 d . . . . .
C21 C 0.4274(6) -0.2121(5) 0.37935(14) 0.0341(10) Uani 1 1 d . . . . .
H21A H 0.5349 -0.1881 0.3926 0.051 Uiso 1 1 calc GR . . . .
H21B H 0.4256 -0.3226 0.3699 0.051 Uiso 1 1 calc GR . . . .
H21C H 0.3396 -0.1942 0.4010 0.051 Uiso 1 1 calc GR . . . .
Cl1A Cl 0.206(6) 0.381(3) 0.3222(7) 0.039(5) Uani 0.25 1 d . . P A 1
C13A C 0.2449(12) -0.0127(11) 0.2815(3) 0.0267(9) Uani 0.5 1 d . . P A 1
C14A C 0.4112(16) 0.0503(17) 0.2780(5) 0.028(3) Uani 0.5 1 d . . P A 1
C15A C 0.5041(12) -0.0067(12) 0.3142(3) 0.0267(9) Uani 0.5 1 d . . P A 1
C17A C 0.2413(11) -0.1129(18) 0.3190(4) 0.0267(9) Uani 0.5 1 d . . P A 1
C18A C 0.115(2) 0.017(2) 0.2472(7) 0.071(5) Uani 0.5 1 d . . P A 1
H18A H 0.0065 -0.0134 0.2587 0.107 Uiso 0.5 1 calc GR . P A 1
H18B H 0.1400 -0.0450 0.2209 0.107 Uiso 0.5 1 calc GR . P A 1
H18C H 0.1139 0.1295 0.2396 0.107 Uiso 0.5 1 calc GR . P A 1
C19A C 0.476(3) 0.152(2) 0.2422(6) 0.080(5) Uani 0.5 1 d . . P A 1
H19A H 0.3860 0.2161 0.2302 0.120 Uiso 0.5 1 calc GR . P A 1
H19B H 0.5226 0.0857 0.2189 0.120 Uiso 0.5 1 calc GR . P A 1
H19C H 0.5625 0.2212 0.2539 0.120 Uiso 0.5 1 calc GR . P A 1
C20A C 0.673(2) 0.020(3) 0.3261(7) 0.048(6) Uani 0.5 1 d . . P A 1
H20A H 0.7045 0.1277 0.3181 0.071 Uiso 0.5 1 calc GR . P A 1
H20B H 0.7437 -0.0552 0.3104 0.071 Uiso 0.5 1 calc GR . P A 1
H20C H 0.6861 0.0054 0.3579 0.071 Uiso 0.5 1 calc GR . P A 1
C22A C 0.090(4) -0.212(3) 0.3316(8) 0.044(6) Uani 0.5 1 d . . P A 1
H22A H 0.0623 -0.1932 0.3625 0.066 Uiso 0.5 1 calc GR . P A 1
H22B H 0.1142 -0.3236 0.3271 0.066 Uiso 0.5 1 calc GR . P A 1
H22C H -0.0043 -0.1810 0.3131 0.066 Uiso 0.5 1 calc GR . P A 1
Cl1B Cl 0.155(4) 0.356(3) 0.3115(16) 0.042(7) Uani 0.25 1 d . . P B 2
C13B C 0.3097(16) 0.0113(11) 0.2768(3) 0.0267(9) Uani 0.5 1 d . . P A 2
C14B C 0.4816(17) 0.0593(18) 0.2845(5) 0.028(3) Uani 0.5 1 d . . P A 2
C15B C 0.5344(11) -0.0153(12) 0.3234(3) 0.0267(9) Uani 0.5 1 d . . P A 2
C17B C 0.2602(11) -0.0956(16) 0.3117(3) 0.0267(9) Uani 0.5 1 d . . P A 2
C18B C 0.203(2) 0.054(2) 0.2391(7) 0.069(5) Uani 0.5 1 d . . P A 2
H18D H 0.0938 0.0058 0.2428 0.103 Uiso 0.5 1 calc GR . P A 2
H18E H 0.2533 0.0164 0.2118 0.103 Uiso 0.5 1 calc GR . P A 2
H18F H 0.1910 0.1692 0.2378 0.103 Uiso 0.5 1 calc GR . P A 2
C19B C 0.5710(19) 0.1659(17) 0.2532(5) 0.056(4) Uani 0.5 1 d . . P A 2
H19D H 0.4969 0.2511 0.2440 0.084 Uiso 0.5 1 calc GR . P A 2
H19E H 0.6062 0.1055 0.2274 0.084 Uiso 0.5 1 calc GR . P A 2
H19F H 0.6681 0.2108 0.2679 0.084 Uiso 0.5 1 calc GR . P A 2
C20B C 0.707(2) 0.019(3) 0.3412(6) 0.034(4) Uani 0.5 1 d . . P A 2
H20D H 0.7029 0.1090 0.3613 0.051 Uiso 0.5 1 calc GR . P A 2
H20E H 0.7819 0.0433 0.3167 0.051 Uiso 0.5 1 calc GR . P A 2
H20F H 0.7487 -0.0739 0.3570 0.051 Uiso 0.5 1 calc GR . P A 2
C22B C 0.110(3) -0.186(3) 0.3193(7) 0.029(5) Uani 0.5 1 d . . P A 2
H22D H 0.0812 -0.1815 0.3506 0.044 Uiso 0.5 1 calc GR . P A 2
H22E H 0.1278 -0.2955 0.3105 0.044 Uiso 0.5 1 calc GR . P A 2
H22F H 0.0196 -0.1405 0.3019 0.044 Uiso 0.5 1 calc GR . P A 2
Cl1C Cl 0.248(3) 0.388(2) 0.3088(13) 0.033(4) Uani 0.25 1 d . . P C 3
Cl1D Cl 0.193(8) 0.361(4) 0.2972(8) 0.055(6) Uani 0.25 1 d . . P D 4


_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 2.3517(13) . ?
Rh1 O2 2.085(3) . ?
Rh1 C16A 2.130(3) . ?
Rh1 Cl1A 2.359(16) . ?
Rh1 C13A 2.172(10) . ?
Rh1 C14A 2.129(17) . ?
Rh1 C15A 2.086(11) . ?
Rh1 C17A 2.198(15) . ?
Rh1 C13B 2.128(10) . ?
Rh1 C14B 2.238(16) . ?
Rh1 C15B 2.240(11) . ?
Rh1 C17B 2.104(14) . ?
S1 C3 1.693(4) . ?
F1 C10 1.366(5) . ?
O1 C1 1.369(5) . ?
O1 C5 1.346(5) . ?
O2 C2 1.302(5) . ?
C1 C2 1.388(6) . ?
C1 C7 1.458(6) . ?
C2 C3 1.440(6) . ?
C3 C4 1.401(6) . ?
C4 C5 1.345(6) . ?
C5 C6 1.481(6) . ?
C7 C8 1.410(6) . ?
C7 C12 1.399(6) . ?
C8 C9 1.376(6) . ?
C9 C10 1.367(7) . ?
C10 C11 1.381(6) . ?
C11 C12 1.384(6) . ?
C16A C21 1.497(5) . ?
C16A C15A 1.438(8) . ?
C16A C17A 1.441(8) . ?
C16A C15B 1.433(8) . ?
C16A C17B 1.433(8) . ?
C13A C14A 1.452(15) . ?
C13A C17A 1.423(13) . ?
C13A C18A 1.50(2) . ?
C14A C15A 1.419(17) . ?
C14A C19A 1.48(2) . ?
C15A C20A 1.43(2) . ?
C17A C22A 1.53(3) . ?
C13B C14B 1.468(16) . ?
C13B C17B 1.453(13) . ?
C13B C18B 1.48(2) . ?
C14B C15B 1.409(19) . ?
C14B C19B 1.50(2) . ?
C15B C20B 1.528(17) . ?
C17B C22B 1.45(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Rh1 Cl1A 84.1(9) . . ?
O2 Rh1 S1 82.71(9) . . ?
O2 Rh1 C16A 109.05(13) . . ?
O2 Rh1 Cl1A 79.2(11) . . ?
O2 Rh1 C13A 160.7(3) . . ?
O2 Rh1 C14A 121.3(4) . . ?
O2 Rh1 C15A 97.6(3) . . ?
O2 Rh1 C17A 145.7(2) . . ?
O2 Rh1 C13B 145.3(4) . . ?
O2 Rh1 C14B 106.5(4) . . ?
O2 Rh1 C15B 90.3(3) . . ?
O2 Rh1 C17B 148.5(2) . . ?
C16A Rh1 S1 103.77(10) . . ?
C16A Rh1 Cl1A 169.0(6) . . ?
C16A Rh1 C13A 65.6(3) . . ?
C16A Rh1 C17A 38.8(2) . . ?
C16A Rh1 C14B 63.7(4) . . ?
C16A Rh1 C15B 38.2(2) . . ?
C13A Rh1 S1 116.4(2) . . ?
C13A Rh1 Cl1A 104.2(8) . . ?
C13A Rh1 C17A 38.0(3) . . ?
C14A Rh1 S1 155.6(4) . . ?
C14A Rh1 C16A 66.1(4) . . ?
C14A Rh1 Cl1A 103.6(7) . . ?
C14A Rh1 C13A 39.4(4) . . ?
C14A Rh1 C17A 64.7(5) . . ?
C15A Rh1 S1 141.8(2) . . ?
C15A Rh1 C16A 39.9(2) . . ?
C15A Rh1 Cl1A 133.7(10) . . ?
C15A Rh1 C13A 66.0(4) . . ?
C15A Rh1 C14A 39.3(5) . . ?
C15A Rh1 C17A 65.3(4) . . ?
C17A Rh1 S1 93.2(3) . . ?
C17A Rh1 Cl1A 134.5(12) . . ?
C13B Rh1 S1 131.9(4) . . ?
C13B Rh1 C16A 65.4(3) . . ?
C13B Rh1 C14B 39.2(4) . . ?
C13B Rh1 C15B 64.0(4) . . ?
C14B Rh1 S1 166.1(4) . . ?
C14B Rh1 C15B 36.7(5) . . ?
C15B Rh1 S1 135.6(2) . . ?
C17B Rh1 S1 100.6(3) . . ?
C17B Rh1 C16A 39.5(2) . . ?
C17B Rh1 C13B 40.2(4) . . ?
C17B Rh1 C14B 66.1(5) . . ?
C17B Rh1 C15B 65.3(4) . . ?
C3 S1 Rh1 98.75(16) . . ?
C5 O1 C1 122.3(3) . . ?
C2 O2 Rh1 118.8(3) . . ?
O1 C1 C2 120.2(4) . . ?
O1 C1 C7 111.2(4) . . ?
C2 C1 C7 128.6(4) . . ?
O2 C2 C1 121.8(4) . . ?
O2 C2 C3 120.6(4) . . ?
C1 C2 C3 117.6(4) . . ?
C2 C3 S1 118.7(3) . . ?
C4 C3 S1 122.8(3) . . ?
C4 C3 C2 118.5(4) . . ?
C5 C4 C3 121.2(4) . . ?
O1 C5 C6 112.2(4) . . ?
C4 C5 O1 120.2(4) . . ?
C4 C5 C6 127.6(4) . . ?
C8 C7 C1 122.2(4) . . ?
C12 C7 C1 119.9(4) . . ?
C12 C7 C8 117.9(4) . . ?
C9 C8 C7 121.1(5) . . ?
C10 C9 C8 118.7(5) . . ?
F1 C10 C9 119.5(4) . . ?
F1 C10 C11 117.5(4) . . ?
C9 C10 C11 122.9(4) . . ?
C10 C11 C12 118.0(4) . . ?
C11 C12 C7 121.4(4) . . ?
C21 C16A Rh1 128.7(3) . . ?
C15A C16A Rh1 68.4(5) . . ?
C15A C16A C21 134.8(5) . . ?
C15A C16A C17A 106.9(6) . . ?
C17A C16A Rh1 73.1(6) . . ?
C17A C16A C21 117.9(5) . . ?
C15B C16A Rh1 75.1(5) . . ?
C15B C16A C21 119.8(5) . . ?
C17B C16A Rh1 69.2(6) . . ?
C17B C16A C21 129.7(5) . . ?
C17B C16A C15B 110.0(5) . . ?
C14A C13A Rh1 68.7(8) . . ?
C14A C13A C18A 122.2(11) . . ?
C17A C13A Rh1 72.0(7) . . ?
C17A C13A C14A 107.4(9) . . ?
C17A C13A C18A 130.1(10) . . ?
C18A C13A Rh1 129.1(11) . . ?
C13A C14A Rh1 71.9(8) . . ?
C13A C14A C19A 126.6(13) . . ?
C15A C14A Rh1 68.7(8) . . ?
C15A C14A C13A 107.9(10) . . ?
C15A C14A C19A 125.5(12) . . ?
C19A C14A Rh1 126.4(12) . . ?
C16A C15A Rh1 71.7(4) . . ?
C14A C15A Rh1 72.0(8) . . ?
C14A C15A C16A 108.9(8) . . ?
C14A C15A C20A 130.4(13) . . ?
C20A C15A Rh1 123.1(11) . . ?
C20A C15A C16A 120.7(12) . . ?
C16A C17A Rh1 68.0(5) . . ?
C16A C17A C22A 128.2(13) . . ?
C13A C17A Rh1 70.0(7) . . ?
C13A C17A C16A 108.9(8) . . ?
C13A C17A C22A 122.8(12) . . ?
C22A C17A Rh1 129.7(13) . . ?
C14B C13B Rh1 74.5(9) . . ?
C14B C13B C18B 127.4(12) . . ?
C17B C13B Rh1 69.0(6) . . ?
C17B C13B C14B 108.5(11) . . ?
C17B C13B C18B 124.0(12) . . ?
C18B C13B Rh1 124.7(10) . . ?
C13B C14B Rh1 66.3(7) . . ?
C13B C14B C19B 121.5(13) . . ?
C15B C14B Rh1 71.7(8) . . ?
C15B C14B C13B 107.3(12) . . ?
C15B C14B C19B 131.2(11) . . ?
C19B C14B Rh1 127.7(10) . . ?
C16A C15B Rh1 66.8(4) . . ?
C16A C15B C20B 132.0(10) . . ?
C14B C15B Rh1 71.6(7) . . ?
C14B C15B C16A 108.5(8) . . ?
C14B C15B C20B 119.3(11) . . ?
C20B C15B Rh1 124.7(11) . . ?
C16A C17B Rh1 71.2(5) . . ?
C16A C17B C13B 105.7(8) . . ?
C16A C17B C22B 121.9(11) . . ?
C13B C17B Rh1 70.8(6) . . ?
C13B C17B C22B 132.3(12) . . ?
C22B C17B Rh1 124.6(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 S1 C3 C2 -3.4(3) . . . . ?
Rh1 S1 C3 C4 178.2(4) . . . . ?
Rh1 O2 C2 C1 -175.6(3) . . . . ?
Rh1 O2 C2 C3 6.4(5) . . . . ?
Rh1 C16A C15A C14A -62.8(9) . . . . ?
Rh1 C16A C15A C20A 118.2(14) . . . . ?
Rh1 C16A C17A C13A 58.1(8) . . . . ?
Rh1 C16A C17A C22A -124.0(19) . . . . ?
Rh1 C16A C15B C14B -59.6(9) . . . . ?
Rh1 C16A C15B C20B 116.6(16) . . . . ?
Rh1 C16A C17B C13B 62.8(7) . . . . ?
Rh1 C16A C17B C22B -119.7(15) . . . . ?
Rh1 C13A C14A C15A 59.5(10) . . . . ?
Rh1 C13A C14A C19A -122.3(18) . . . . ?
Rh1 C13A C17A C16A -56.9(8) . . . . ?
Rh1 C13A C17A C22A 125.0(17) . . . . ?
Rh1 C14A C15A C16A 62.6(7) . . . . ?
Rh1 C14A C15A C20A -118.5(17) . . . . ?
Rh1 C13B C14B C15B 60.4(10) . . . . ?
Rh1 C13B C14B C19B -120.9(14) . . . . ?
Rh1 C13B C17B C16A -63.1(7) . . . . ?
Rh1 C13B C17B C22B 119.8(18) . . . . ?
Rh1 C14B C15B C16A 56.6(7) . . . . ?
Rh1 C14B C15B C20B -120.1(14) . . . . ?
S1 C3 C4 C5 179.5(3) . . . . ?
F1 C10 C11 C12 -179.0(4) . . . . ?
O1 C1 C2 O2 -178.8(4) . . . . ?
O1 C1 C2 C3 -0.8(6) . . . . ?
O1 C1 C7 C8 -175.2(4) . . . . ?
O1 C1 C7 C12 5.4(5) . . . . ?
O2 C2 C3 S1 -1.3(6) . . . . ?
O2 C2 C3 C4 177.1(4) . . . . ?
C1 O1 C5 C4 -2.1(6) . . . . ?
C1 O1 C5 C6 177.5(4) . . . . ?
C1 C2 C3 S1 -179.3(3) . . . . ?
C1 C2 C3 C4 -0.9(6) . . . . ?
C1 C7 C8 C9 -179.6(4) . . . . ?
C1 C7 C12 C11 179.9(4) . . . . ?
C2 C1 C7 C8 6.2(7) . . . . ?
C2 C1 C7 C12 -173.1(4) . . . . ?
C2 C3 C4 C5 1.1(6) . . . . ?
C3 C4 C5 O1 0.3(6) . . . . ?
C3 C4 C5 C6 -179.2(4) . . . . ?
C5 O1 C1 C2 2.4(5) . . . . ?
C5 O1 C1 C7 -176.3(3) . . . . ?
C7 C1 C2 O2 -0.3(7) . . . . ?
C7 C1 C2 C3 177.7(4) . . . . ?
C7 C8 C9 C10 -1.0(7) . . . . ?
C8 C7 C12 C11 0.5(6) . . . . ?
C8 C9 C10 F1 179.3(4) . . . . ?
C8 C9 C10 C11 1.9(7) . . . . ?
C9 C10 C11 C12 -1.6(7) . . . . ?
C10 C11 C12 C7 0.3(7) . . . . ?
C12 C7 C8 C9 -0.2(6) . . . . ?
C21 C16A C15A Rh1 -123.8(6) . . . . ?
C21 C16A C15A C14A 173.5(8) . . . . ?
C21 C16A C15A C20A -5.6(17) . . . . ?
C21 C16A C17A Rh1 125.4(4) . . . . ?
C21 C16A C17A C13A -176.5(7) . . . . ?
C21 C16A C17A C22A 1(2) . . . . ?
C21 C16A C15B Rh1 -126.4(4) . . . . ?
C21 C16A C15B C14B 174.0(8) . . . . ?
C21 C16A C15B C20B -9.8(18) . . . . ?
C21 C16A C17B Rh1 123.7(6) . . . . ?
C21 C16A C17B C13B -173.4(5) . . . . ?
C21 C16A C17B C22B 4.0(19) . . . . ?
C13A C14A C15A Rh1 -61.5(10) . . . . ?
C13A C14A C15A C16A 1.1(15) . . . . ?
C13A C14A C15A C20A 180.0(16) . . . . ?
C14A C13A C17A Rh1 59.9(9) . . . . ?
C14A C13A C17A C16A 2.9(14) . . . . ?
C14A C13A C17A C22A -175.1(17) . . . . ?
C15A C16A C17A Rh1 -60.4(6) . . . . ?
C15A C16A C17A C13A -2.3(11) . . . . ?
C15A C16A C17A C22A 175.6(18) . . . . ?
C15A C16A C15B Rh1 62(3) . . . . ?
C15A C16A C15B C14B 2(3) . . . . ?
C15A C16A C15B C20B 178(5) . . . . ?
C15A C16A C17B Rh1 -64.8(5) . . . . ?
C15A C16A C17B C13B -1.9(10) . . . . ?
C15A C16A C17B C22B 175.5(14) . . . . ?
C17A C16A C15A Rh1 63.5(7) . . . . ?
C17A C16A C15A C14A 0.7(12) . . . . ?
C17A C16A C15A C20A -178.3(15) . . . . ?
C17A C16A C15B Rh1 58.6(9) . . . . ?
C17A C16A C15B C14B -1.0(15) . . . . ?
C17A C16A C15B C20B 175.2(15) . . . . ?
C17A C16A C17B Rh1 107(6) . . . . ?
C17A C16A C17B C13B 169(6) . . . . ?
C17A C16A C17B C22B -13(5) . . . . ?
C17A C13A C14A Rh1 -62.0(8) . . . . ?
C17A C13A C14A C15A -2.5(15) . . . . ?
C17A C13A C14A C19A 175.7(16) . . . . ?
C18A C13A C14A Rh1 123.6(14) . . . . ?
C18A C13A C14A C15A -176.8(14) . . . . ?
C18A C13A C14A C19A 1(3) . . . . ?
C18A C13A C17A Rh1 -126.4(15) . . . . ?
C18A C13A C17A C16A 176.7(15) . . . . ?
C18A C13A C17A C22A -1(2) . . . . ?
C19A C14A C15A Rh1 120.3(17) . . . . ?
C19A C14A C15A C16A -177.1(15) . . . . ?
C19A C14A C15A C20A 2(3) . . . . ?
C13B C14B C15B Rh1 -57.0(9) . . . . ?
C13B C14B C15B C16A -0.3(14) . . . . ?
C13B C14B C15B C20B -177.1(13) . . . . ?
C14B C13B C17B Rh1 64.5(9) . . . . ?
C14B C13B C17B C16A 1.4(13) . . . . ?
C14B C13B C17B C22B -175.7(17) . . . . ?
C15B C16A C15A Rh1 -114(3) . . . . ?
C15B C16A C15A C14A -176(4) . . . . ?
C15B C16A C15A C20A 5(3) . . . . ?
C15B C16A C17A Rh1 -59.5(8) . . . . ?
C15B C16A C17A C13A -1.4(15) . . . . ?
C15B C16A C17A C22A 176.5(16) . . . . ?
C15B C16A C17B Rh1 -64.5(6) . . . . ?
C15B C16A C17B C13B -1.6(11) . . . . ?
C15B C16A C17B C22B 175.8(14) . . . . ?
C17B C16A C15A Rh1 65.4(6) . . . . ?
C17B C16A C15A C14A 2.7(12) . . . . ?
C17B C16A C15A C20A -176.4(14) . . . . ?
C17B C16A C17A Rh1 -70(5) . . . . ?
C17B C16A C17A C13A -11(5) . . . . ?
C17B C16A C17A C22A 167(7) . . . . ?
C17B C16A C15B Rh1 60.8(7) . . . . ?
C17B C16A C15B C14B 1.3(12) . . . . ?
C17B C16A C15B C20B 177.4(16) . . . . ?
C17B C13B C14B Rh1 -61.0(8) . . . . ?
C17B C13B C14B C15B -0.7(15) . . . . ?
C17B C13B C14B C19B 178.0(12) . . . . ?
C18B C13B C14B Rh1 122.1(15) . . . . ?
C18B C13B C14B C15B -177.6(13) . . . . ?
C18B C13B C14B C19B 1(2) . . . . ?
C18B C13B C17B Rh1 -118.5(13) . . . . ?
C18B C13B C17B C16A 178.4(13) . . . . ?
C18B C13B C17B C22B 1(2) . . . . ?
C19B C14B C15B Rh1 124.5(17) . . . . ?
C19B C14B C15B C16A -178.9(14) . . . . ?
C19B C14B C15B C20B 4(2) . . . . ?

####################################################################### 
# 
# 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_mesc212_C2c
_database_code_depnum_ccdc_archive 'CCDC 1406022'
_audit_update_record             
;
2015-06-10 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;
_audit_creation_date             2014-10-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
'Chlorido{3-(oxo-?O)-2-(4-methoxyphenyl)-6-methyl-pyran-4(1H)-thionato-?S}(?5-1,2,3,4,5 pentamethylcyclopentadienyl) rhodium(III)'
_chemical_formula_moiety         'C23 H26 Cl O3 Rh S, C3 H7'
_chemical_formula_sum            'C26 H33 Cl O3 Rh S'
_chemical_formula_weight         563.94
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.7598(10)
_cell_length_b                   8.3099(3)
_cell_length_c                   22.7034(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.2325(11)
_cell_angle_gamma                90
_cell_volume                     5053.2(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.397
_cell_measurement_theta_min      2.567
_shelx_estimated_absorpt_T_max   0.901
_shelx_estimated_absorpt_T_min   0.764
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction. 
wR2(int) was 0.1386 before and 0.0357 after correction. 
The Ratio of minimum to maximum transmission is 0.8458. 
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17884
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.418
_diffrn_reflns_theta_min         2.566
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4355
_reflns_number_total             4639
_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       'APEX2 v2013.6-2'
_computing_data_collection       'APEX2 v2013.6-2'
_computing_data_reduction        'APEX2 v2013.6-2'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4639
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0206
_refine_ls_restrained_S_all      1.059
_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)+(0.0246P)²+8.3883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0529
_refine_special_details          
;
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.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C9(H9), C11(H11), C12(H12)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C13(H13A,H13B,H13C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C26(H26A,
 H26B,H26C)
;
_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
Rh1 Rh 0.16641(2) 0.06496(2) 0.35796(2) 0.01202(5) Uani 1 1 d . . . . .
Cl1 Cl 0.19522(2) -0.19468(5) 0.33174(2) 0.01857(10) Uani 1 1 d . . . . .
S1 S 0.21414(2) 0.02388(5) 0.45947(2) 0.01562(10) Uani 1 1 d . . . . .
O1 O 0.11559(4) -0.35007(15) 0.50707(5) 0.0150(3) Uani 1 1 d . . . . .
O2 O 0.11305(4) -0.06315(15) 0.38776(6) 0.0168(3) Uani 1 1 d . . . . .
O3 O -0.08670(5) -0.51125(16) 0.31704(6) 0.0200(3) Uani 1 1 d . . . . .
C1 C 0.09877(6) -0.2660(2) 0.45358(8) 0.0140(3) Uani 1 1 d . . . . .
C2 C 0.12834(6) -0.1460(2) 0.43809(8) 0.0137(3) Uani 1 1 d . . . . .
C3 C 0.17663(6) -0.1167(2) 0.47936(8) 0.0138(3) Uani 1 1 d . . . . .
C4 C 0.19138(6) -0.2074(2) 0.53376(8) 0.0155(4) Uani 1 1 d . . . . .
H4 H 0.2228 -0.1876 0.5619 0.019 Uiso 1 1 calc R . . . .
C5 C 0.16093(6) -0.3223(2) 0.54590(8) 0.0158(4) Uani 1 1 d . . . . .
C6 C 0.17237(7) -0.4342(2) 0.59901(9) 0.0232(4) Uani 1 1 d . . . . .
H6A H 0.1472 -0.4216 0.6219 0.035 Uiso 1 1 calc GR . . . .
H6B H 0.2055 -0.4092 0.6256 0.035 Uiso 1 1 calc GR . . . .
H6C H 0.1720 -0.5453 0.5844 0.035 Uiso 1 1 calc GR . . . .
C7 C 0.05047(6) -0.3254(2) 0.41710(8) 0.0138(3) Uani 1 1 d . . . . .
C8 C 0.02569(7) -0.2551(2) 0.36144(8) 0.0188(4) Uani 1 1 d . . . . .
H8 H 0.0403 -0.1652 0.3469 0.023 Uiso 1 1 calc R . . . .
C9 C -0.02005(7) -0.3139(2) 0.32676(9) 0.0194(4) Uani 1 1 d . . . . .
H9 H -0.0362 -0.2643 0.2891 0.023 Uiso 1 1 calc R . . . .
C10 C -0.04188(6) -0.4449(2) 0.34742(8) 0.0162(4) Uani 1 1 d . . . . .
C11 C -0.01745(7) -0.5183(2) 0.40280(9) 0.0188(4) Uani 1 1 d . . . . .
H11 H -0.0320 -0.6090 0.4169 0.023 Uiso 1 1 calc R . . . .
C12 C 0.02778(7) -0.4592(2) 0.43697(9) 0.0178(4) Uani 1 1 d . . . . .
H12 H 0.0439 -0.5096 0.4745 0.021 Uiso 1 1 calc R . . . .
C13 C -0.11794(7) -0.4165(2) 0.26903(9) 0.0229(4) Uani 1 1 d . . . . .
H13A H -0.1021 -0.4066 0.2353 0.034 Uiso 1 1 calc GR . . . .
H13B H -0.1225 -0.3092 0.2847 0.034 Uiso 1 1 calc GR . . . .
H13C H -0.1505 -0.4690 0.2543 0.034 Uiso 1 1 calc GR . . . .
C14 C 0.18454(8) 0.1899(2) 0.28325(9) 0.0220(4) Uani 1 1 d . . . . .
C15 C 0.20071(7) 0.2818(2) 0.33768(8) 0.0159(4) Uani 1 1 d . . . . .
C16 C 0.15745(7) 0.3197(2) 0.35927(8) 0.0165(4) Uani 1 1 d . . . . .
C17 C 0.11487(7) 0.2514(2) 0.31683(9) 0.0205(4) Uani 1 1 d . . . . .
C18 C 0.13107(8) 0.1697(2) 0.27017(9) 0.0230(4) Uani 1 1 d . . . . .
C19 C 0.21664(10) 0.1250(3) 0.24512(11) 0.0372(6) Uani 1 1 d . . . . .
H19A H 0.2514 0.1194 0.2697 0.056 Uiso 1 1 calc GR . . . .
H19B H 0.2145 0.1961 0.2101 0.056 Uiso 1 1 calc GR . . . .
H19C H 0.2051 0.0170 0.2306 0.056 Uiso 1 1 calc GR . . . .
C20 C 0.25255(7) 0.3405(2) 0.36665(10) 0.0246(4) Uani 1 1 d . . . . .
H20A H 0.2603 0.3248 0.4109 0.037 Uiso 1 1 calc GR . . . .
H20B H 0.2549 0.4552 0.3577 0.037 Uiso 1 1 calc GR . . . .
H20C H 0.2764 0.2799 0.3503 0.037 Uiso 1 1 calc GR . . . .
C21 C 0.15769(8) 0.4227(2) 0.41316(10) 0.0238(4) Uani 1 1 d . . . . .
H21A H 0.1286 0.3967 0.4282 0.036 Uiso 1 1 calc GR . . . .
H21B H 0.1563 0.5362 0.4012 0.036 Uiso 1 1 calc GR . . . .
H21C H 0.1883 0.4028 0.4455 0.036 Uiso 1 1 calc GR . . . .
C22 C 0.06209(7) 0.2609(3) 0.32193(12) 0.0334(5) Uani 1 1 d . . . . .
H22A H 0.0433 0.1674 0.3018 0.050 Uiso 1 1 calc GR . . . .
H22B H 0.0464 0.3597 0.3022 0.050 Uiso 1 1 calc GR . . . .
H22C H 0.0621 0.2620 0.3651 0.050 Uiso 1 1 calc GR . . . .
C23 C 0.09850(10) 0.0862(3) 0.21546(10) 0.0399(6) Uani 1 1 d . . . . .
H23A H 0.1166 -0.0052 0.2043 0.060 Uiso 1 1 calc GR . . . .
H23B H 0.0895 0.1618 0.1812 0.060 Uiso 1 1 calc GR . . . .
H23C H 0.0681 0.0474 0.2251 0.060 Uiso 1 1 calc GR . . . .
C24 C 0.02121(7) 0.0581(2) 0.50028(10) 0.0251(4) Uani 1 1 d . . . . .
H24A H 0.0329 0.0403 0.4632 0.030 Uiso 1 1 calc R . . . .
H24B H 0.0084 0.1696 0.4988 0.030 Uiso 1 1 calc R . . . .
C25 C 0.06519(8) 0.0398(3) 0.55615(10) 0.0302(5) Uani 1 1 d . . . . .
H25A H 0.0789 -0.0703 0.5567 0.036 Uiso 1 1 calc R . . . .
H25B H 0.0532 0.0529 0.5933 0.036 Uiso 1 1 calc R . . . .
C26 C 0.10698(8) 0.1619(3) 0.55796(13) 0.0413(6) Uani 1 1 d . . . . .
H26A H 0.1179 0.1533 0.5204 0.062 Uiso 1 1 calc GR . . . .
H26B H 0.1352 0.1395 0.5932 0.062 Uiso 1 1 calc GR . . . .
H26C H 0.0945 0.2709 0.5614 0.062 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
Rh1 Cl1 2.4288(4) . ?
Rh1 S1 2.3619(5) . ?
Rh1 O2 2.0765(12) . ?
Rh1 C14 2.1577(18) . ?
Rh1 C15 2.1438(17) . ?
Rh1 C16 2.1326(18) . ?
Rh1 C17 2.1490(18) . ?
Rh1 C18 2.1600(18) . ?
S1 C3 1.7027(18) . ?
O1 C1 1.372(2) . ?
O1 C5 1.353(2) . ?
O2 C2 1.306(2) . ?
O3 C10 1.370(2) . ?
O3 C13 1.437(2) . ?
C1 C2 1.394(2) . ?
C1 C7 1.464(2) . ?
C2 C3 1.440(2) . ?
C3 C4 1.413(2) . ?
C4 C5 1.351(3) . ?
C5 C6 1.489(3) . ?
C7 C8 1.398(3) . ?
C7 C12 1.409(2) . ?
C8 C9 1.395(3) . ?
C9 C10 1.386(3) . ?
C10 C11 1.402(3) . ?
C11 C12 1.381(3) . ?
C14 C15 1.422(3) . ?
C14 C18 1.445(3) . ?
C14 C19 1.497(3) . ?
C15 C16 1.446(2) . ?
C15 C20 1.498(3) . ?
C16 C17 1.432(3) . ?
C16 C21 1.492(3) . ?
C17 C18 1.427(3) . ?
C17 C22 1.502(3) . ?
C18 C23 1.500(3) . ?
C24 C24 1.520(4) 5_556 ?
C24 C25 1.520(3) . ?
C25 C26 1.533(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Rh1 Cl1 88.531(16) . . ?
O2 Rh1 Cl1 86.18(4) . . ?
O2 Rh1 S1 82.72(4) . . ?
O2 Rh1 C14 146.76(7) . . ?
O2 Rh1 C15 153.64(6) . . ?
O2 Rh1 C16 114.12(6) . . ?
O2 Rh1 C17 93.48(6) . . ?
O2 Rh1 C18 108.50(6) . . ?
C14 Rh1 Cl1 94.29(5) . . ?
C14 Rh1 S1 130.52(6) . . ?
C14 Rh1 C18 39.11(8) . . ?
C15 Rh1 Cl1 120.05(5) . . ?
C15 Rh1 S1 99.45(5) . . ?
C15 Rh1 C14 38.59(7) . . ?
C15 Rh1 C17 65.37(7) . . ?
C15 Rh1 C18 65.34(7) . . ?
C16 Rh1 Cl1 158.80(5) . . ?
C16 Rh1 S1 99.64(5) . . ?
C16 Rh1 C14 65.52(7) . . ?
C16 Rh1 C15 39.52(7) . . ?
C16 Rh1 C17 39.06(7) . . ?
C16 Rh1 C18 65.57(7) . . ?
C17 Rh1 Cl1 139.33(5) . . ?
C17 Rh1 S1 131.83(6) . . ?
C17 Rh1 C14 65.03(8) . . ?
C17 Rh1 C18 38.68(8) . . ?
C18 Rh1 Cl1 103.34(6) . . ?
C18 Rh1 S1 163.95(5) . . ?
C3 S1 Rh1 97.62(6) . . ?
C5 O1 C1 122.12(14) . . ?
C2 O2 Rh1 117.38(11) . . ?
C10 O3 C13 116.66(14) . . ?
O1 C1 C2 120.10(15) . . ?
O1 C1 C7 112.16(15) . . ?
C2 C1 C7 127.64(16) . . ?
O2 C2 C1 121.36(16) . . ?
O2 C2 C3 120.86(16) . . ?
C1 C2 C3 117.78(16) . . ?
C2 C3 S1 118.24(13) . . ?
C4 C3 S1 122.74(13) . . ?
C4 C3 C2 119.00(16) . . ?
C5 C4 C3 120.16(16) . . ?
O1 C5 C6 112.64(15) . . ?
C4 C5 O1 120.82(16) . . ?
C4 C5 C6 126.50(16) . . ?
C8 C7 C1 122.06(16) . . ?
C8 C7 C12 117.62(16) . . ?
C12 C7 C1 120.31(16) . . ?
C9 C8 C7 121.52(17) . . ?
C10 C9 C8 119.88(17) . . ?
O3 C10 C9 124.45(16) . . ?
O3 C10 C11 115.96(16) . . ?
C9 C10 C11 119.59(16) . . ?
C12 C11 C10 120.21(17) . . ?
C11 C12 C7 121.18(17) . . ?
C15 C14 Rh1 70.17(10) . . ?
C15 C14 C18 108.28(17) . . ?
C15 C14 C19 126.62(19) . . ?
C18 C14 Rh1 70.53(11) . . ?
C18 C14 C19 125.09(19) . . ?
C19 C14 Rh1 125.37(14) . . ?
C14 C15 Rh1 71.23(10) . . ?
C14 C15 C16 108.12(16) . . ?
C14 C15 C20 127.17(17) . . ?
C16 C15 Rh1 69.82(10) . . ?
C16 C15 C20 124.60(17) . . ?
C20 C15 Rh1 127.52(13) . . ?
C15 C16 Rh1 70.66(10) . . ?
C15 C16 C21 125.30(17) . . ?
C17 C16 Rh1 71.09(10) . . ?
C17 C16 C15 107.35(16) . . ?
C17 C16 C21 127.18(17) . . ?
C21 C16 Rh1 127.25(13) . . ?
C16 C17 Rh1 69.85(10) . . ?
C16 C17 C22 125.26(19) . . ?
C18 C17 Rh1 71.08(11) . . ?
C18 C17 C16 108.82(17) . . ?
C18 C17 C22 125.90(18) . . ?
C22 C17 Rh1 123.80(14) . . ?
C14 C18 Rh1 70.36(10) . . ?
C14 C18 C23 125.9(2) . . ?
C17 C18 Rh1 70.24(10) . . ?
C17 C18 C14 107.41(16) . . ?
C17 C18 C23 126.6(2) . . ?
C23 C18 Rh1 127.33(14) . . ?
C25 C24 C24 113.2(2) . 5_556 ?
C24 C25 C26 113.1(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 S1 C3 C2 -9.74(14) . . . . ?
Rh1 S1 C3 C4 168.84(14) . . . . ?
Rh1 O2 C2 C1 -163.58(13) . . . . ?
Rh1 O2 C2 C3 16.1(2) . . . . ?
Rh1 C14 C15 C16 -60.36(12) . . . . ?
Rh1 C14 C15 C20 123.34(19) . . . . ?
Rh1 C14 C18 C17 60.79(13) . . . . ?
Rh1 C14 C18 C23 -122.4(2) . . . . ?
Rh1 C15 C16 C17 -62.00(12) . . . . ?
Rh1 C15 C16 C21 122.52(18) . . . . ?
Rh1 C16 C17 C18 -60.66(13) . . . . ?
Rh1 C16 C17 C22 117.79(19) . . . . ?
Rh1 C17 C18 C14 -60.86(13) . . . . ?
Rh1 C17 C18 C23 122.4(2) . . . . ?
S1 C3 C4 C5 -177.08(14) . . . . ?
O1 C1 C2 O2 -179.34(15) . . . . ?
O1 C1 C2 C3 1.0(2) . . . . ?
O1 C1 C7 C8 178.49(16) . . . . ?
O1 C1 C7 C12 -2.7(2) . . . . ?
O2 C2 C3 S1 -2.3(2) . . . . ?
O2 C2 C3 C4 179.05(16) . . . . ?
O3 C10 C11 C12 -179.50(17) . . . . ?
C1 O1 C5 C4 1.1(2) . . . . ?
C1 O1 C5 C6 -176.62(15) . . . . ?
C1 C2 C3 S1 177.38(13) . . . . ?
C1 C2 C3 C4 -1.3(2) . . . . ?
C1 C7 C8 C9 179.26(17) . . . . ?
C1 C7 C12 C11 -179.12(17) . . . . ?
C2 C1 C7 C8 -5.3(3) . . . . ?
C2 C1 C7 C12 173.50(17) . . . . ?
C2 C3 C4 C5 1.5(3) . . . . ?
C3 C4 C5 O1 -1.4(3) . . . . ?
C3 C4 C5 C6 175.99(17) . . . . ?
C5 O1 C1 C2 -0.9(2) . . . . ?
C5 O1 C1 C7 175.66(15) . . . . ?
C7 C1 C2 O2 4.7(3) . . . . ?
C7 C1 C2 C3 -175.02(16) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
C8 C7 C12 C11 -0.3(3) . . . . ?
C8 C9 C10 O3 179.69(17) . . . . ?
C8 C9 C10 C11 -0.7(3) . . . . ?
C9 C10 C11 C12 0.9(3) . . . . ?
C10 C11 C12 C7 -0.4(3) . . . . ?
C12 C7 C8 C9 0.5(3) . . . . ?
C13 O3 C10 C9 -15.4(3) . . . . ?
C13 O3 C10 C11 164.99(17) . . . . ?
C14 C15 C16 Rh1 61.25(12) . . . . ?
C14 C15 C16 C17 -0.7(2) . . . . ?
C14 C15 C16 C21 -176.23(17) . . . . ?
C15 C14 C18 Rh1 -60.29(13) . . . . ?
C15 C14 C18 C17 0.5(2) . . . . ?
C15 C14 C18 C23 177.27(18) . . . . ?
C15 C16 C17 Rh1 61.72(12) . . . . ?
C15 C16 C17 C18 1.1(2) . . . . ?
C15 C16 C17 C22 179.51(18) . . . . ?
C16 C17 C18 Rh1 59.90(13) . . . . ?
C16 C17 C18 C14 -1.0(2) . . . . ?
C16 C17 C18 C23 -177.71(18) . . . . ?
C18 C14 C15 Rh1 60.51(13) . . . . ?
C18 C14 C15 C16 0.2(2) . . . . ?
C18 C14 C15 C20 -176.15(17) . . . . ?
C19 C14 C15 Rh1 -119.9(2) . . . . ?
C19 C14 C15 C16 179.73(18) . . . . ?
C19 C14 C15 C20 3.4(3) . . . . ?
C19 C14 C18 Rh1 120.1(2) . . . . ?
C19 C14 C18 C17 -179.09(18) . . . . ?
C19 C14 C18 C23 -2.3(3) . . . . ?
C20 C15 C16 Rh1 -122.33(18) . . . . ?
C20 C15 C16 C17 175.68(17) . . . . ?
C20 C15 C16 C21 0.2(3) . . . . ?
C21 C16 C17 Rh1 -122.91(19) . . . . ?
C21 C16 C17 C18 176.44(18) . . . . ?
C21 C16 C17 C22 -5.1(3) . . . . ?
C22 C17 C18 Rh1 -118.54(19) . . . . ?
C22 C17 C18 C14 -179.40(18) . . . . ?
C22 C17 C18 C23 3.9(3) . . . . ?
C24 C24 C25 C26 -177.6(2) 5_556 . . . ?

####################################################################### 
# 
# 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_mesc222_P-1
_database_code_depnum_ccdc_archive 'CCDC 1406023'
_audit_update_record             
;
2015-06-10 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;
_audit_creation_date             2014-10-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
'Chlorido{3-(oxo-?O) 2-(4-methoxyphenyl)-6-methyl-pyran-4(1H)-thionato-?S}(?6-p-cymene)ruthenium(II)'
_chemical_formula_moiety         'C23 H25 Cl O3 Ru S'
_chemical_formula_sum            'C23 H25 Cl O3 Ru S'
_chemical_formula_weight         518.01
_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'
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                   12.9626(4)
_cell_length_b                   13.7228(5)
_cell_length_c                   14.0458(5)
_cell_angle_alpha                94.2722(13)
_cell_angle_beta                 107.0275(12)
_cell_angle_gamma                107.9291(12)
_cell_volume                     2235.44(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9021
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.419
_cell_measurement_theta_min      2.264
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.704
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction. 
wR2(int) was 0.1058 before and 0.0380 after correction. 
The Ratio of minimum to maximum transmission is 0.8824. 
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.404
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.054
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31894
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.446
_diffrn_reflns_theta_min         1.586
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7365
_reflns_number_total             8250
_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       'APEX2 v2013.6-2'
_computing_data_collection       'APEX2 v2013.6-2'
_computing_data_reduction        'APEX2 v2013.6-2'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         8250
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0256
_refine_ls_restrained_S_all      1.041
_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)+(0.0309P)²+2.7698P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0666
_refine_special_details          
;
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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C20B-C14B ∼ C20C-C14B
 with sigma of 0.02
3. Others
 Sof(H9B)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(O3C)=
 Sof(C10C)=Sof(C11C)=Sof(H11C)=Sof(C12C)=Sof(H12C)=Sof(C20C)=Sof(H20C)=
 Sof(C22C)=Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(1)
 Sof(H9BA)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(H21A)=Sof(H21B)=Sof(H21C)=
 Sof(C20B)=Sof(H20B)=Sof(C22B)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(O3B)=Sof(C10B)=
 Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C20A(H20A), C20B(H20B), C20C(H20C)
4.b Me refined with riding coordinates:
 C13B(H13A,H13B,H13C), C13B(H13D,H13E,H13F), C21B(H21A,H21B,H21C), C21B(H21D,
 H21E,H21F)
4.c Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C8A(H8A), C9A(H9A), C11A(H11A), C12A(H12A), C15A(H15A), C16A(H16A),
 C18A(H18A), C19A(H19A), C4B(H4B), C8B(H8B), C9B(H9BA), C9B(H9B), C15B(H15B),
 C16B(H16B), C18B(H18B), C19B(H19B), C11C(H11C), C12C(H12C), C11B(H11B),
 C12B(H12B)
4.d Idealised Me refined as rotating group:
 C6A(H6AA,H6AB,H6AC), C13A(H13G,H13H,H13I), C21A(H21G,H21H,H21I), C22A(H22G,
 H22H,H22I), C23A(H23D,H23E,H23F), C6B(H6BA,H6BB,H6BC), C23B(H23A,H23B,H23C),
 C22B(H22A,H22B,H22C), C22C(H22D,H22E,H22F)
;
_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
Ru1 Ru 0.45185(2) 0.07269(2) 0.81448(2) 0.01494(6) Uani 1 1 d . . . . .
Cl1A Cl 0.28857(5) 0.03288(5) 0.87327(4) 0.02120(13) Uani 1 1 d . . . . .
S1A S 0.39823(5) -0.10796(5) 0.76188(4) 0.02014(13) Uani 1 1 d . . . . .
O1A O 0.13046(14) -0.14570(14) 0.46674(12) 0.0240(4) Uani 1 1 d . . . . .
O2A O 0.33212(14) 0.05902(13) 0.67258(11) 0.0189(3) Uani 1 1 d . . . . .
O3A O 0.00239(16) 0.23704(15) 0.33823(14) 0.0330(4) Uani 1 1 d . . . . .
C1A C 0.1878(2) -0.04770(19) 0.52356(17) 0.0193(5) Uani 1 1 d . . . . .
C2A C 0.2739(2) -0.03359(19) 0.61642(17) 0.0188(5) Uani 1 1 d . . . . .
C3A C 0.2961(2) -0.12390(19) 0.64751(17) 0.0195(5) Uani 1 1 d . . . . .
C4A C 0.2356(2) -0.2218(2) 0.58382(19) 0.0249(5) Uani 1 1 d . . . . .
H4A H 0.2521 -0.2816 0.6034 0.030 Uiso 1 1 calc R . . . .
C5A C 0.1541(2) -0.2303(2) 0.49495(19) 0.0272(6) Uani 1 1 d . . . . .
C6A C 0.0806(3) -0.3272(2) 0.4185(2) 0.0400(7) Uani 1 1 d . . . . .
H6AA H 0.0926 -0.3187 0.3535 0.060 Uiso 1 1 calc GR . . . .
H6AB H -0.0005 -0.3401 0.4104 0.060 Uiso 1 1 calc GR . . . .
H6AC H 0.1015 -0.3864 0.4416 0.060 Uiso 1 1 calc GR . . . .
C7A C 0.1450(2) 0.0293(2) 0.47682(17) 0.0194(5) Uani 1 1 d . . . . .
C8A C 0.2023(2) 0.1361(2) 0.51062(17) 0.0216(5) Uani 1 1 d . . . . .
H8A H 0.2730 0.1600 0.5654 0.026 Uiso 1 1 calc R . . . .
C9A C 0.1587(2) 0.2085(2) 0.46615(18) 0.0235(5) Uani 1 1 d . . . . .
H9A H 0.1994 0.2810 0.4897 0.028 Uiso 1 1 calc R . . . .
C10A C 0.0543(2) 0.1734(2) 0.38646(18) 0.0250(6) Uani 1 1 d . . . . .
C11A C -0.0042(2) 0.0673(2) 0.35164(18) 0.0250(6) Uani 1 1 d . . . . .
H11A H -0.0751 0.0438 0.2972 0.030 Uiso 1 1 calc R . . . .
C12A C 0.0401(2) -0.0036(2) 0.39560(17) 0.0223(5) Uani 1 1 d . . . . .
H12A H -0.0005 -0.0759 0.3710 0.027 Uiso 1 1 calc R . . . .
C13A C 0.0600(3) 0.3463(2) 0.3697(2) 0.0397(7) Uani 1 1 d . . . . .
H13G H 0.0711 0.3657 0.4415 0.060 Uiso 1 1 calc GR . . . .
H13H H 0.0136 0.3829 0.3296 0.060 Uiso 1 1 calc GR . . . .
H13I H 0.1349 0.3657 0.3598 0.060 Uiso 1 1 calc GR . . . .
C14A C 0.62344(19) 0.1139(2) 0.80199(18) 0.0211(5) Uani 1 1 d . . . . .
C15A C 0.62414(19) 0.08204(19) 0.89669(18) 0.0195(5) Uani 1 1 d . . . . .
H15A H 0.6526 0.0275 0.9148 0.023 Uiso 1 1 calc R . . . .
C16A C 0.58412(19) 0.12882(19) 0.96387(17) 0.0195(5) Uani 1 1 d . . . . .
H16A H 0.5853 0.1054 1.0260 0.023 Uiso 1 1 calc R . . . .
C17A C 0.5417(2) 0.21131(19) 0.93927(18) 0.0206(5) Uani 1 1 d . . . . .
C18A C 0.5391(2) 0.24302(19) 0.84615(18) 0.0221(5) Uani 1 1 d . . . . .
H18A H 0.5112 0.2979 0.8284 0.027 Uiso 1 1 calc R . . . .
C19A C 0.5779(2) 0.1934(2) 0.77808(18) 0.0228(5) Uani 1 1 d . . . . .
H19A H 0.5729 0.2145 0.7145 0.027 Uiso 1 1 calc R . . . .
C20A C 0.6675(2) 0.0602(2) 0.73268(19) 0.0282(6) Uani 1 1 d . . . . .
H20A H 0.6455 -0.0150 0.7389 0.034 Uiso 1 1 calc R . . . .
C21A C 0.6164(3) 0.0658(3) 0.6216(2) 0.0389(7) Uani 1 1 d . . . . .
H21G H 0.6449 0.1380 0.6118 0.058 Uiso 1 1 calc GR . . . .
H21H H 0.5324 0.0415 0.6019 0.058 Uiso 1 1 calc GR . . . .
H21I H 0.6392 0.0216 0.5798 0.058 Uiso 1 1 calc GR . . . .
C22A C 0.7987(2) 0.1063(3) 0.7681(2) 0.0447(8) Uani 1 1 d . . . . .
H22G H 0.8301 0.0997 0.8389 0.067 Uiso 1 1 calc GR . . . .
H22H H 0.8226 0.1801 0.7624 0.067 Uiso 1 1 calc GR . . . .
H22I H 0.8275 0.0688 0.7259 0.067 Uiso 1 1 calc GR . . . .
C23A C 0.4931(2) 0.2574(2) 1.0085(2) 0.0281(6) Uani 1 1 d . . . . .
H23D H 0.4531 0.2027 1.0394 0.042 Uiso 1 1 calc GR . . . .
H23E H 0.4388 0.2879 0.9696 0.042 Uiso 1 1 calc GR . . . .
H23F H 0.5557 0.3116 1.0617 0.042 Uiso 1 1 calc GR . . . .
Ru1B Ru 0.52776(2) 0.42412(2) 0.32645(2) 0.02287(6) Uani 1 1 d . . . . .
Cl1B Cl 0.69983(6) 0.45820(5) 0.46983(5) 0.02985(15) Uani 1 1 d . . . . .
S1B S 0.58886(6) 0.60500(5) 0.32650(5) 0.02408(14) Uani 1 1 d . . . . .
O1B O 0.84120(14) 0.62239(13) 0.16770(13) 0.0236(4) Uani 1 1 d . . . . .
O2B O 0.63921(15) 0.42880(13) 0.24424(13) 0.0241(4) Uani 1 1 d . . . . .
C1B C 0.7854(2) 0.52783(19) 0.18732(18) 0.0215(5) Uani 1 1 d . . . . .
C2B C 0.7008(2) 0.51869(19) 0.23192(18) 0.0210(5) Uani 1 1 d . . . . .
C3B C 0.6841(2) 0.61384(19) 0.26254(17) 0.0203(5) Uani 1 1 d . . . . .
C4B C 0.7417(2) 0.7070(2) 0.23723(18) 0.0227(5) Uani 1 1 d . . . . .
H4B H 0.7270 0.7686 0.2540 0.027 Uiso 1 1 calc R . . . .
C5B C 0.8183(2) 0.7094(2) 0.18880(19) 0.0237(5) Uani 1 1 d . . . . .
C6B C 0.8848(2) 0.7983(2) 0.1531(2) 0.0312(6) Uani 1 1 d . . . . .
H6BA H 0.9667 0.8179 0.1916 0.047 Uiso 1 1 calc GR . . . .
H6BB H 0.8595 0.8575 0.1628 0.047 Uiso 1 1 calc GR . . . .
H6BC H 0.8722 0.7784 0.0810 0.047 Uiso 1 1 calc GR . . . .
C7B C 0.8267(2) 0.4475(2) 0.1548(2) 0.0270(6) Uani 1 1 d . . . . .
C8B C 0.7927(2) 0.34672(19) 0.17163(17) 0.0196(5) Uani 1 1 d . . . . .
H8B H 0.7393 0.3269 0.2068 0.024 Uiso 1 1 calc R . . . .
C9B C 0.8344(2) 0.2728(2) 0.13853(18) 0.0203(5) Uani 1 1 d . . . . .
H9BA H 0.8035 0.2017 0.1434 0.024 Uiso 0.563(7) 1 calc R . P A 2
H9B H 0.8236 0.2098 0.1643 0.024 Uiso 0.437(7) 1 calc R . P A 1
C13B C 0.9432(3) 0.1384(2) 0.0790(2) 0.0328(6) Uani 1 1 d . . . . .
H13A H 0.9178 0.0766 0.0268 0.049 Uiso 0.437(7) 1 calc R . P A 1
H13B H 0.8945 0.1260 0.1219 0.049 Uiso 0.437(7) 1 calc R . P A 1
H13C H 1.0233 0.1528 0.1207 0.049 Uiso 0.437(7) 1 calc R . P A 1
H13D H 0.9059 0.0927 0.0126 0.049 Uiso 0.563(7) 1 calc R . P A 2
H13E H 0.8889 0.1274 0.1166 0.049 Uiso 0.563(7) 1 calc R . P A 2
H13F H 1.0107 0.1224 0.1169 0.049 Uiso 0.563(7) 1 calc R . P A 2
C14B C 0.3491(2) 0.3966(2) 0.2321(2) 0.0330(6) Uani 1 1 d . . . . .
C15B C 0.3835(2) 0.3138(2) 0.2058(2) 0.0320(6) Uani 1 1 d . . . . .
H15B H 0.3774 0.2953 0.1374 0.038 Uiso 1 1 calc R . . . .
C16B C 0.4268(2) 0.2569(2) 0.2780(2) 0.0306(6) Uani 1 1 d . . . . .
H16B H 0.4476 0.2004 0.2568 0.037 Uiso 1 1 calc R . . . .
C17B C 0.4394(2) 0.2830(2) 0.3801(2) 0.0315(6) Uani 1 1 d . . . . .
C18B C 0.4085(2) 0.3691(2) 0.4088(2) 0.0322(6) Uani 1 1 d . . . . .
H18B H 0.4178 0.3895 0.4778 0.039 Uiso 1 1 calc R . . . .
C19B C 0.3647(2) 0.4238(2) 0.3370(2) 0.0311(6) Uani 1 1 d . . . . .
H19B H 0.3448 0.4808 0.3583 0.037 Uiso 1 1 calc R . . . .
C21B C 0.3575(3) 0.4719(2) 0.0745(2) 0.0385(7) Uani 1 1 d . . . . .
H21A H 0.4336 0.5232 0.1125 0.058 Uiso 0.563(7) 1 calc R . P A 1
H21B H 0.3172 0.5015 0.0203 0.058 Uiso 0.563(7) 1 calc R . P A 1
H21C H 0.3664 0.4092 0.0450 0.058 Uiso 0.563(7) 1 calc R . P A 1
H21D H 0.4411 0.4888 0.0966 0.058 Uiso 0.437(7) 1 calc R . P A 2
H21E H 0.3369 0.5232 0.0351 0.058 Uiso 0.437(7) 1 calc R . P A 2
H21F H 0.3196 0.4023 0.0324 0.058 Uiso 0.437(7) 1 calc R . P A 2
C23B C 0.4907(3) 0.2279(3) 0.4584(3) 0.0433(8) Uani 1 1 d . . . . .
H23A H 0.5247 0.1839 0.4291 0.065 Uiso 1 1 calc GR . . . .
H23B H 0.4307 0.1845 0.4817 0.065 Uiso 1 1 calc GR . . . .
H23C H 0.5505 0.2792 0.5158 0.065 Uiso 1 1 calc GR . . . .
O3C O 0.9346(7) 0.2239(7) 0.0331(7) 0.0291(17) Uani 0.437(7) 1 d . . P A 1
C10C C 0.8886(10) 0.2897(13) 0.0717(12) 0.027(3) Uani 0.437(7) 1 d . . P A 1
C11C C 0.9096(9) 0.3841(7) 0.0377(8) 0.041(2) Uani 0.437(7) 1 d . . P A 1
H11C H 0.9462 0.3961 -0.0120 0.049 Uiso 0.437(7) 1 calc R . P A 1
C12C C 0.8765(10) 0.4609(8) 0.0772(9) 0.038(2) Uani 0.437(7) 1 d . . P A 1
H12C H 0.8875 0.5241 0.0515 0.046 Uiso 0.437(7) 1 calc R . P A 1
C20B C 0.2860(8) 0.4427(7) 0.1478(8) 0.030(2) Uani 0.563(7) 1 d . . P A 1
H20B H 0.2090 0.3895 0.1088 0.036 Uiso 0.563(7) 1 calc R . P A 1
C22B C 0.2691(4) 0.5391(4) 0.1947(4) 0.0320(14) Uani 0.563(7) 1 d . . P A 1
H22A H 0.2146 0.5175 0.2314 0.048 Uiso 0.563(7) 1 calc GR . P A 1
H22B H 0.2388 0.5745 0.1408 0.048 Uiso 0.563(7) 1 calc GR . P A 1
H22C H 0.3430 0.5867 0.2416 0.048 Uiso 0.563(7) 1 calc GR . P A 1
O3B O 0.9786(5) 0.2459(5) 0.0659(6) 0.0314(14) Uani 0.563(7) 1 d . . P A 2
C10B C 0.9253(8) 0.3077(9) 0.0971(8) 0.0194(18) Uani 0.563(7) 1 d . . P A 2
C11B C 0.9678(6) 0.4102(4) 0.0897(6) 0.0308(14) Uani 0.563(7) 1 d . . P A 2
H11B H 1.0279 0.4322 0.0619 0.037 Uiso 0.563(7) 1 calc R . P A 2
C12B C 0.9254(6) 0.4820(6) 0.1218(6) 0.0297(15) Uani 0.563(7) 1 d . . P A 2
H12B H 0.9608 0.5539 0.1223 0.036 Uiso 0.563(7) 1 calc R . P A 2
C20C C 0.3201(12) 0.4740(9) 0.1636(11) 0.037(3) Uani 0.437(7) 1 d . . P A 2
H20C H 0.3567 0.5460 0.2046 0.045 Uiso 0.437(7) 1 calc R . P A 2
C22C C 0.1905(7) 0.4439(8) 0.1322(8) 0.070(3) Uani 0.437(7) 1 d . . P A 2
H22D H 0.1539 0.3734 0.0918 0.105 Uiso 0.437(7) 1 calc GR . P A 2
H22E H 0.1661 0.4930 0.0918 0.105 Uiso 0.437(7) 1 calc GR . P A 2
H22F H 0.1676 0.4457 0.1928 0.105 Uiso 0.437(7) 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 Cl1A 2.4164(6) . ?
Ru1 S1A 2.3537(6) . ?
Ru1 O2A 2.0904(15) . ?
Ru1 C14A 2.183(2) . ?
Ru1 C15A 2.151(2) . ?
Ru1 C16A 2.185(2) . ?
Ru1 C17A 2.234(2) . ?
Ru1 C18A 2.205(2) . ?
Ru1 C19A 2.150(2) . ?
S1A C3A 1.704(2) . ?
O1A C1A 1.369(3) . ?
O1A C5A 1.348(3) . ?
O2A C2A 1.311(3) . ?
O3A C10A 1.363(3) . ?
O3A C13A 1.422(4) . ?
C1A C2A 1.401(3) . ?
C1A C7A 1.452(4) . ?
C2A C3A 1.427(3) . ?
C3A C4A 1.408(3) . ?
C4A C5A 1.348(4) . ?
C5A C6A 1.495(4) . ?
C7A C8A 1.395(4) . ?
C7A C12A 1.411(3) . ?
C8A C9A 1.389(4) . ?
C9A C10A 1.395(3) . ?
C10A C11A 1.389(4) . ?
C11A C12A 1.372(4) . ?
C14A C15A 1.429(3) . ?
C14A C19A 1.410(4) . ?
C14A C20A 1.515(3) . ?
C15A C16A 1.405(3) . ?
C16A C17A 1.426(3) . ?
C17A C18A 1.403(3) . ?
C17A C23A 1.502(3) . ?
C18A C19A 1.423(4) . ?
C20A C21A 1.524(4) . ?
C20A C22A 1.528(4) . ?
Ru1B Cl1B 2.4159(7) . ?
Ru1B S1B 2.3617(7) . ?
Ru1B O2B 2.0871(16) . ?
Ru1B C14B 2.203(3) . ?
Ru1B C15B 2.163(3) . ?
Ru1B C16B 2.200(3) . ?
Ru1B C17B 2.233(3) . ?
Ru1B C18B 2.181(3) . ?
Ru1B C19B 2.160(3) . ?
S1B C3B 1.708(2) . ?
O1B C1B 1.369(3) . ?
O1B C5B 1.349(3) . ?
O2B C2B 1.302(3) . ?
C1B C2B 1.393(3) . ?
C1B C7B 1.464(3) . ?
C2B C3B 1.443(3) . ?
C3B C4B 1.398(4) . ?
C4B C5B 1.353(4) . ?
C5B C6B 1.476(4) . ?
C7B C8B 1.377(4) . ?
C7B C12C 1.416(10) . ?
C7B C12B 1.443(8) . ?
C8B C9B 1.396(3) . ?
C9B C10C 1.322(19) . ?
C9B C10B 1.433(12) . ?
C13B O3C 1.398(10) . ?
C13B O3B 1.447(8) . ?
C14B C15B 1.403(4) . ?
C14B C19B 1.432(4) . ?
C14B C20B 1.527(9) . ?
C14B C20C 1.542(12) . ?
C15B C16B 1.417(4) . ?
C16B C17B 1.401(4) . ?
C17B C18B 1.427(4) . ?
C17B C23B 1.493(4) . ?
C18B C19B 1.393(4) . ?
C21B C20B 1.573(13) . ?
C21B C20C 1.47(2) . ?
O3C C10C 1.38(2) . ?
C10C C11C 1.39(2) . ?
C11C C12C 1.391(12) . ?
C20B C22B 1.538(13) . ?
O3B C10B 1.369(14) . ?
C10B C11B 1.368(13) . ?
C11B C12B 1.375(9) . ?
C20C C22C 1.517(16) . ?

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
S1A Ru1 Cl1A 86.82(2) . . ?
O2A Ru1 Cl1A 85.14(5) . . ?
O2A Ru1 S1A 82.15(5) . . ?
O2A Ru1 C14A 109.32(8) . . ?
O2A Ru1 C15A 146.21(8) . . ?
O2A Ru1 C16A 165.51(8) . . ?
O2A Ru1 C17A 128.37(8) . . ?
O2A Ru1 C18A 98.51(8) . . ?
O2A Ru1 C19A 89.76(8) . . ?
C14A Ru1 Cl1A 165.49(6) . . ?
C14A Ru1 S1A 96.19(7) . . ?
C14A Ru1 C16A 69.15(9) . . ?
C14A Ru1 C17A 81.48(9) . . ?
C14A Ru1 C18A 68.80(9) . . ?
C15A Ru1 Cl1A 127.56(7) . . ?
C15A Ru1 S1A 90.60(7) . . ?
C15A Ru1 C14A 38.49(9) . . ?
C15A Ru1 C16A 37.79(9) . . ?
C15A Ru1 C17A 68.06(9) . . ?
C15A Ru1 C18A 80.19(9) . . ?
C16A Ru1 Cl1A 96.55(6) . . ?
C16A Ru1 S1A 112.28(7) . . ?
C16A Ru1 C17A 37.62(9) . . ?
C16A Ru1 C18A 67.27(9) . . ?
C17A Ru1 Cl1A 88.55(6) . . ?
C17A Ru1 S1A 148.58(7) . . ?
C18A Ru1 Cl1A 108.75(7) . . ?
C18A Ru1 S1A 164.43(7) . . ?
C18A Ru1 C17A 36.84(9) . . ?
C19A Ru1 Cl1A 145.18(7) . . ?
C19A Ru1 S1A 126.59(7) . . ?
C19A Ru1 C14A 37.96(10) . . ?
C19A Ru1 C15A 68.28(9) . . ?
C19A Ru1 C16A 80.62(9) . . ?
C19A Ru1 C17A 68.00(9) . . ?
C19A Ru1 C18A 38.13(9) . . ?
C3A S1A Ru1 99.61(9) . . ?
C5A O1A C1A 123.09(19) . . ?
C2A O2A Ru1 119.08(14) . . ?
C10A O3A C13A 117.7(2) . . ?
O1A C1A C2A 119.3(2) . . ?
O1A C1A C7A 112.1(2) . . ?
C2A C1A C7A 128.6(2) . . ?
O2A C2A C1A 121.3(2) . . ?
O2A C2A C3A 121.2(2) . . ?
C1A C2A C3A 117.4(2) . . ?
C2A C3A S1A 117.78(18) . . ?
C4A C3A S1A 122.2(2) . . ?
C4A C3A C2A 120.1(2) . . ?
C5A C4A C3A 119.7(2) . . ?
O1A C5A C4A 120.4(2) . . ?
O1A C5A C6A 112.3(2) . . ?
C4A C5A C6A 127.3(3) . . ?
C8A C7A C1A 122.5(2) . . ?
C8A C7A C12A 117.9(2) . . ?
C12A C7A C1A 119.6(2) . . ?
C9A C8A C7A 121.6(2) . . ?
C8A C9A C10A 119.1(2) . . ?
O3A C10A C9A 124.3(2) . . ?
O3A C10A C11A 115.5(2) . . ?
C11A C10A C9A 120.2(2) . . ?
C12A C11A C10A 120.2(2) . . ?
C11A C12A C7A 121.0(2) . . ?
C15A C14A Ru1 69.55(13) . . ?
C15A C14A C20A 119.6(2) . . ?
C19A C14A Ru1 69.74(14) . . ?
C19A C14A C15A 116.5(2) . . ?
C19A C14A C20A 123.9(2) . . ?
C20A C14A Ru1 129.98(17) . . ?
C14A C15A Ru1 71.96(13) . . ?
C16A C15A Ru1 72.41(13) . . ?
C16A C15A C14A 122.0(2) . . ?
C15A C16A Ru1 69.80(13) . . ?
C15A C16A C17A 120.3(2) . . ?
C17A C16A Ru1 73.05(13) . . ?
C16A C17A Ru1 69.33(13) . . ?
C16A C17A C23A 120.3(2) . . ?
C18A C17A Ru1 70.46(14) . . ?
C18A C17A C16A 118.6(2) . . ?
C18A C17A C23A 121.0(2) . . ?
C23A C17A Ru1 128.45(17) . . ?
C17A C18A Ru1 72.70(14) . . ?
C17A C18A C19A 120.4(2) . . ?
C19A C18A Ru1 68.83(14) . . ?
C14A C19A Ru1 72.30(14) . . ?
C14A C19A C18A 122.1(2) . . ?
C18A C19A Ru1 73.04(14) . . ?
C14A C20A C21A 113.3(2) . . ?
C14A C20A C22A 109.4(2) . . ?
C21A C20A C22A 110.6(2) . . ?
S1B Ru1B Cl1B 87.28(2) . . ?
O2B Ru1B Cl1B 83.08(5) . . ?
O2B Ru1B S1B 82.25(5) . . ?
O2B Ru1B C14B 114.05(9) . . ?
O2B Ru1B C15B 92.18(9) . . ?
O2B Ru1B C16B 96.91(8) . . ?
O2B Ru1B C17B 124.53(9) . . ?
O2B Ru1B C18B 162.22(9) . . ?
O2B Ru1B C19B 151.43(9) . . ?
C14B Ru1B Cl1B 162.85(8) . . ?
C14B Ru1B S1B 93.93(8) . . ?
C14B Ru1B C17B 81.03(11) . . ?
C15B Ru1B Cl1B 149.18(8) . . ?
C15B Ru1B S1B 122.36(8) . . ?
C15B Ru1B C14B 37.49(10) . . ?
C15B Ru1B C16B 37.89(11) . . ?
C15B Ru1B C17B 67.69(11) . . ?
C15B Ru1B C18B 79.96(11) . . ?
C16B Ru1B Cl1B 112.28(8) . . ?
C16B Ru1B S1B 160.25(8) . . ?
C16B Ru1B C14B 68.26(11) . . ?
C16B Ru1B C17B 36.85(11) . . ?
C17B Ru1B Cl1B 90.01(8) . . ?
C17B Ru1B S1B 152.54(7) . . ?
C18B Ru1B Cl1B 95.48(8) . . ?
C18B Ru1B S1B 115.45(8) . . ?
C18B Ru1B C14B 68.55(11) . . ?
C18B Ru1B C16B 67.13(10) . . ?
C18B Ru1B C17B 37.69(10) . . ?
C19B Ru1B Cl1B 124.62(8) . . ?
C19B Ru1B S1B 91.45(8) . . ?
C19B Ru1B C14B 38.30(10) . . ?
C19B Ru1B C15B 67.74(10) . . ?
C19B Ru1B C16B 79.84(10) . . ?
C19B Ru1B C17B 67.88(10) . . ?
C19B Ru1B C18B 37.43(11) . . ?
C3B S1B Ru1B 99.70(9) . . ?
C5B O1B C1B 123.3(2) . . ?
C2B O2B Ru1B 119.02(15) . . ?
O1B C1B C2B 119.8(2) . . ?
O1B C1B C7B 111.2(2) . . ?
C2B C1B C7B 129.0(2) . . ?
O2B C2B C1B 121.7(2) . . ?
O2B C2B C3B 121.8(2) . . ?
C1B C2B C3B 116.5(2) . . ?
C2B C3B S1B 116.84(19) . . ?
C4B C3B S1B 122.88(19) . . ?
C4B C3B C2B 120.3(2) . . ?
C5B C4B C3B 120.0(2) . . ?
O1B C5B C4B 119.8(2) . . ?
O1B C5B C6B 112.0(2) . . ?
C4B C5B C6B 128.3(2) . . ?
C8B C7B C1B 124.3(2) . . ?
C8B C7B C12C 114.1(5) . . ?
C8B C7B C12B 117.7(4) . . ?
C12C C7B C1B 118.9(4) . . ?
C12B C7B C1B 116.8(4) . . ?
C7B C8B C9B 122.0(2) . . ?
C8B C9B C10B 117.9(5) . . ?
C10C C9B C8B 120.8(8) . . ?
C15B C14B Ru1B 69.71(16) . . ?
C15B C14B C19B 116.4(3) . . ?
C15B C14B C20B 118.9(5) . . ?
C15B C14B C20C 125.7(8) . . ?
C19B C14B Ru1B 69.23(15) . . ?
C19B C14B C20B 124.3(6) . . ?
C19B C14B C20C 116.7(7) . . ?
C20B C14B Ru1B 137.8(4) . . ?
C20C C14B Ru1B 120.8(5) . . ?
C14B C15B Ru1B 72.80(17) . . ?
C14B C15B C16B 122.3(3) . . ?
C16B C15B Ru1B 72.46(16) . . ?
C15B C16B Ru1B 69.65(16) . . ?
C17B C16B Ru1B 72.87(16) . . ?
C17B C16B C15B 120.7(3) . . ?
C16B C17B Ru1B 70.28(16) . . ?
C16B C17B C18B 117.8(3) . . ?
C16B C17B C23B 121.7(3) . . ?
C18B C17B Ru1B 69.18(16) . . ?
C18B C17B C23B 120.3(3) . . ?
C23B C17B Ru1B 128.7(2) . . ?
C17B C18B Ru1B 73.13(15) . . ?
C19B C18B Ru1B 70.46(15) . . ?
C19B C18B C17B 120.9(3) . . ?
C14B C19B Ru1B 72.47(15) . . ?
C18B C19B Ru1B 72.10(15) . . ?
C18B C19B C14B 121.8(2) . . ?
C10C O3C C13B 118.5(10) . . ?
C9B C10C O3C 126.8(15) . . ?
C9B C10C C11C 119.7(14) . . ?
O3C C10C C11C 113.4(14) . . ?
C10C C11C C12C 119.3(10) . . ?
C11C C12C C7B 121.7(8) . . ?
C14B C20B C21B 109.3(7) . . ?
C14B C20B C22B 109.4(7) . . ?
C22B C20B C21B 110.9(6) . . ?
C10B O3B C13B 117.5(7) . . ?
O3B C10B C9B 124.8(9) . . ?
C11B C10B C9B 120.2(9) . . ?
C11B C10B O3B 115.0(9) . . ?
C10B C11B C12B 121.3(7) . . ?
C11B C12B C7B 119.6(6) . . ?
C21B C20C C14B 114.1(12) . . ?
C21B C20C C22C 111.0(9) . . ?
C22C C20C C14B 104.9(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 S1A C3A C2A 1.00(19) . . . . ?
Ru1 S1A C3A C4A -179.89(19) . . . . ?
Ru1 O2A C2A C1A 176.04(16) . . . . ?
Ru1 O2A C2A C3A -4.1(3) . . . . ?
Ru1 C14A C15A C16A -54.6(2) . . . . ?
Ru1 C14A C19A C18A 55.8(2) . . . . ?
Ru1 C14A C20A C21A 67.7(3) . . . . ?
Ru1 C14A C20A C22A -168.4(2) . . . . ?
Ru1 C15A C16A C17A -54.9(2) . . . . ?
Ru1 C16A C17A C18A -52.24(19) . . . . ?
Ru1 C16A C17A C23A 123.3(2) . . . . ?
Ru1 C17A C18A C19A -51.6(2) . . . . ?
Ru1 C18A C19A C14A -55.5(2) . . . . ?
S1A C3A C4A C5A 178.7(2) . . . . ?
O1A C1A C2A O2A 179.0(2) . . . . ?
O1A C1A C2A C3A -0.9(3) . . . . ?
O1A C1A C7A C8A -168.3(2) . . . . ?
O1A C1A C7A C12A 13.3(3) . . . . ?
O2A C2A C3A S1A 1.7(3) . . . . ?
O2A C2A C3A C4A -177.4(2) . . . . ?
O3A C10A C11A C12A -179.4(2) . . . . ?
C1A O1A C5A C4A 1.6(4) . . . . ?
C1A O1A C5A C6A -178.9(2) . . . . ?
C1A C2A C3A S1A -178.37(17) . . . . ?
C1A C2A C3A C4A 2.5(3) . . . . ?
C1A C7A C8A C9A -178.7(2) . . . . ?
C1A C7A C12A C11A 178.2(2) . . . . ?
C2A C1A C7A C8A 13.7(4) . . . . ?
C2A C1A C7A C12A -164.7(2) . . . . ?
C2A C3A C4A C5A -2.2(4) . . . . ?
C3A C4A C5A O1A 0.2(4) . . . . ?
C3A C4A C5A C6A -179.3(3) . . . . ?
C5A O1A C1A C2A -1.2(3) . . . . ?
C5A O1A C1A C7A -179.4(2) . . . . ?
C7A C1A C2A O2A -3.1(4) . . . . ?
C7A C1A C2A C3A 177.0(2) . . . . ?
C7A C8A C9A C10A 0.7(4) . . . . ?
C8A C7A C12A C11A -0.2(3) . . . . ?
C8A C9A C10A O3A 178.9(2) . . . . ?
C8A C9A C10A C11A -0.7(4) . . . . ?
C9A C10A C11A C12A 0.2(4) . . . . ?
C10A C11A C12A C7A 0.3(4) . . . . ?
C12A C7A C8A C9A -0.3(3) . . . . ?
C13A O3A C10A C9A 1.6(4) . . . . ?
C13A O3A C10A C11A -178.8(2) . . . . ?
C14A C15A C16A Ru1 54.4(2) . . . . ?
C14A C15A C16A C17A -0.5(3) . . . . ?
C15A C14A C19A Ru1 -53.11(19) . . . . ?
C15A C14A C19A C18A 2.7(3) . . . . ?
C15A C14A C20A C21A 154.9(2) . . . . ?
C15A C14A C20A C22A -81.1(3) . . . . ?
C15A C16A C17A Ru1 53.38(19) . . . . ?
C15A C16A C17A C18A 1.1(3) . . . . ?
C15A C16A C17A C23A 176.7(2) . . . . ?
C16A C17A C18A Ru1 51.71(19) . . . . ?
C16A C17A C18A C19A 0.1(3) . . . . ?
C17A C18A C19A Ru1 53.4(2) . . . . ?
C17A C18A C19A C14A -2.1(4) . . . . ?
C19A C14A C15A Ru1 53.20(19) . . . . ?
C19A C14A C15A C16A -1.4(3) . . . . ?
C19A C14A C20A C21A -23.4(4) . . . . ?
C19A C14A C20A C22A 100.5(3) . . . . ?
C20A C14A C15A Ru1 -125.2(2) . . . . ?
C20A C14A C15A C16A -179.9(2) . . . . ?
C20A C14A C19A Ru1 125.2(2) . . . . ?
C20A C14A C19A C18A -179.0(2) . . . . ?
C23A C17A C18A Ru1 -123.8(2) . . . . ?
C23A C17A C18A C19A -175.4(2) . . . . ?
Ru1B S1B C3B C2B -1.39(19) . . . . ?
Ru1B S1B C3B C4B 176.70(19) . . . . ?
Ru1B O2B C2B C1B 173.04(18) . . . . ?
Ru1B O2B C2B C3B -7.8(3) . . . . ?
Ru1B C14B C15B C16B 55.3(3) . . . . ?
Ru1B C14B C19B C18B -54.9(3) . . . . ?
Ru1B C14B C20B C21B 38.8(10) . . . . ?
Ru1B C14B C20B C22B -82.8(10) . . . . ?
Ru1B C14B C20C C21B 71.8(9) . . . . ?
Ru1B C14B C20C C22C -166.5(7) . . . . ?
Ru1B C15B C16B C17B 54.2(2) . . . . ?
Ru1B C16B C17B C18B 51.9(2) . . . . ?
Ru1B C16B C17B C23B -124.0(3) . . . . ?
Ru1B C17B C18B C19B 53.9(2) . . . . ?
Ru1B C18B C19B C14B 55.0(3) . . . . ?
S1B C3B C4B C5B 178.28(19) . . . . ?
O1B C1B C2B O2B 174.3(2) . . . . ?
O1B C1B C2B C3B -5.0(3) . . . . ?
O1B C1B C7B C8B 174.9(2) . . . . ?
O1B C1B C7B C12C -24.7(7) . . . . ?
O1B C1B C7B C12B 7.9(5) . . . . ?
O2B C2B C3B S1B 5.9(3) . . . . ?
O2B C2B C3B C4B -172.2(2) . . . . ?
C1B O1B C5B C4B 4.1(3) . . . . ?
C1B O1B C5B C6B -175.8(2) . . . . ?
C1B C2B C3B S1B -174.84(18) . . . . ?
C1B C2B C3B C4B 7.0(3) . . . . ?
C1B C7B C8B C9B 179.7(2) . . . . ?
C1B C7B C12C C11C -175.2(8) . . . . ?
C1B C7B C12B C11B -179.6(5) . . . . ?
C2B C1B C7B C8B -5.7(4) . . . . ?
C2B C1B C7B C12C 154.7(6) . . . . ?
C2B C1B C7B C12B -172.8(4) . . . . ?
C2B C3B C4B C5B -3.7(4) . . . . ?
C3B C4B C5B O1B -1.9(4) . . . . ?
C3B C4B C5B C6B 178.0(2) . . . . ?
C5B O1B C1B C2B -0.5(3) . . . . ?
C5B O1B C1B C7B 179.0(2) . . . . ?
C7B C1B C2B O2B -5.0(4) . . . . ?
C7B C1B C2B C3B 175.7(2) . . . . ?
C7B C8B C9B C10C -14.5(6) . . . . ?
C7B C8B C9B C10B 7.7(5) . . . . ?
C8B C7B C12C C11C -12.9(12) . . . . ?
C8B C7B C12B C11B 12.5(8) . . . . ?
C8B C9B C10C O3C 179.6(7) . . . . ?
C8B C9B C10C C11C 3.3(12) . . . . ?
C8B C9B C10B O3B 176.8(6) . . . . ?
C8B C9B C10B C11B -0.7(9) . . . . ?
C9B C10C C11C C12C 2.1(15) . . . . ?
C9B C10B C11B C12B 0.2(12) . . . . ?
C13B O3C C10C C9B -11.4(13) . . . . ?
C13B O3C C10C C11C 165.1(8) . . . . ?
C13B O3B C10B C9B -2.3(11) . . . . ?
C13B O3B C10B C11B 175.4(6) . . . . ?
C14B C15B C16B Ru1B -55.5(3) . . . . ?
C14B C15B C16B C17B -1.3(4) . . . . ?
C15B C14B C19B Ru1B 53.0(2) . . . . ?
C15B C14B C19B C18B -1.9(4) . . . . ?
C15B C14B C20B C21B -52.3(7) . . . . ?
C15B C14B C20B C22B -173.9(5) . . . . ?
C15B C14B C20C C21B -14.2(11) . . . . ?
C15B C14B C20C C22C 107.4(11) . . . . ?
C15B C16B C17B Ru1B -52.7(2) . . . . ?
C15B C16B C17B C18B -0.8(4) . . . . ?
C15B C16B C17B C23B -176.7(3) . . . . ?
C16B C17B C18B Ru1B -52.5(2) . . . . ?
C16B C17B C18B C19B 1.4(4) . . . . ?
C17B C18B C19B Ru1B -55.1(2) . . . . ?
C17B C18B C19B C14B -0.1(4) . . . . ?
C19B C14B C15B Ru1B -52.8(2) . . . . ?
C19B C14B C15B C16B 2.6(4) . . . . ?
C19B C14B C20B C21B 135.3(5) . . . . ?
C19B C14B C20B C22B 13.7(9) . . . . ?
C19B C14B C20C C21B 152.5(6) . . . . ?
C19B C14B C20C C22C -85.9(10) . . . . ?
C23B C17B C18B Ru1B 123.5(3) . . . . ?
C23B C17B C18B C19B 177.4(3) . . . . ?
O3C C13B O3B C10B 77.7(15) . . . . ?
O3C C10C C11C C12C -174.7(9) . . . . ?
C10C C9B C10B O3B -79(4) . . . . ?
C10C C9B C10B C11B 103(4) . . . . ?
C10C C11C C12C C7B 3.0(16) . . . . ?
C12C C7B C8B C9B 18.4(6) . . . . ?
C12C C7B C12B C11B -77.7(13) . . . . ?
C20B C14B C15B Ru1B 134.2(5) . . . . ?
C20B C14B C15B C16B -170.4(5) . . . . ?
C20B C14B C19B Ru1B -134.4(5) . . . . ?
C20B C14B C19B C18B 170.7(5) . . . . ?
C20B C14B C20C C21B -88(4) . . . . ?
C20B C14B C20C C22C 33(3) . . . . ?
C20B C21B C20C C14B 79(2) . . . . ?
C20B C21B C20C C22C -39(2) . . . . ?
O3B C13B O3C C10C -84.0(16) . . . . ?
O3B C10B C11B C12B -177.6(7) . . . . ?
C10B C9B C10C O3C 93(4) . . . . ?
C10B C9B C10C C11C -84(4) . . . . ?
C10B C11B C12B C7B -6.1(11) . . . . ?
C12B C7B C8B C9B -13.4(5) . . . . ?
C12B C7B C12C C11C 91.1(15) . . . . ?
C20C C14B C15B Ru1B 113.9(6) . . . . ?
C20C C14B C15B C16B 169.3(6) . . . . ?
C20C C14B C19B Ru1B -114.9(6) . . . . ?
C20C C14B C19B C18B -169.8(7) . . . . ?
C20C C14B C20B C21B 65(4) . . . . ?
C20C C14B C20B C22B -57(4) . . . . ?
C20C C21B C20B C14B -74(2) . . . . ?
C20C C21B C20B C22B 47(2) . . . . ?

