# 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_SGG1
_database_code_depnum_ccdc_archive 'CCDC 1031974'
_audit_update_record             
;
2014-10-31 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;

_audit_creation_date             2014-03-17T18:40:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C29 H34 B3 O8 Re2 Ru2 S2'
_chemical_formula_sum            'C29 H34 B3 O8 Re2 Ru2 S2'
_chemical_formula_weight         1181.65
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.6073(2)
_cell_length_b                   16.4222(4)
_cell_length_c                   21.8033(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.1730(10)
_cell_angle_gamma                90
_cell_volume                     3698.09(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9411
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.48
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    2.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2228
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    7.483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_T_max  0.638


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_number            31865
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_reflns_number_total             8383
_reflns_number_gt                7216
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
           WinGX publication routines (Farrugia, 2012),
           CRYSCAL (T. Roisnel, local program)
;

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0180P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8383
_refine_ls_number_parameters     432
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0545
_refine_ls_wR_factor_gt          0.0521
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.013
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.142

# End of res file
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.086324(16) 0.096077(10) 0.627851(8) 0.01835(5) Uani 1 1 d . . .
Re2 Re 0.086233(16) 0.362930(10) 0.649222(8) 0.01810(5) Uani 1 1 d . . .
Ru3 Ru 0.34461(3) 0.244741(19) 0.857864(15) 0.01568(7) Uani 1 1 d . . .
Ru4 Ru 0.45410(3) 0.264175(18) 0.750800(15) 0.01348(7) Uani 1 1 d . . .
S1 S 0.17841(10) 0.23499(6) 0.61164(5) 0.0161(2) Uani 1 1 d . . .
S2 S 0.25639(10) 0.20123(6) 0.75647(5) 0.0148(2) Uani 1 1 d . . .
C1 C -0.0663(5) 0.1437(3) 0.6530(2) 0.0314(11) Uani 1 1 d . . .
O2 O -0.1612(3) 0.1650(2) 0.6633(2) 0.0572(12) Uani 1 1 d . . .
C3 C -0.0116(4) 0.0994(3) 0.5404(2) 0.0289(11) Uani 1 1 d . . .
O4 O -0.0673(4) 0.1025(2) 0.48882(16) 0.0447(9) Uani 1 1 d . . .
C5 C 0.0184(4) -0.0080(3) 0.6444(2) 0.0253(10) Uani 1 1 d . . .
O6 O -0.0213(3) -0.0705(2) 0.65501(16) 0.0423(9) Uani 1 1 d . . .
C7 C 0.2270(4) 0.0343(2) 0.6014(2) 0.0219(9) Uani 1 1 d . . .
O8 O 0.2996(3) -0.00766(18) 0.58609(15) 0.0329(8) Uani 1 1 d . . .
C11 C 0.0096(4) 0.3122(3) 0.7156(2) 0.0240(10) Uani 1 1 d . . .
O12 O -0.0343(3) 0.2884(2) 0.75478(16) 0.0364(8) Uani 1 1 d . . .
C13 C -0.0785(5) 0.3612(3) 0.5899(2) 0.0309(11) Uani 1 1 d . . .
O14 O -0.1770(3) 0.3577(2) 0.55455(18) 0.0540(11) Uani 1 1 d . . .
C15 C 0.0576(4) 0.4665(3) 0.6858(2) 0.0271(10) Uani 1 1 d . . .
O16 O 0.0413(3) 0.52765(19) 0.70760(16) 0.0392(9) Uani 1 1 d . . .
C17 C 0.1712(5) 0.4204(3) 0.5886(2) 0.0303(11) Uani 1 1 d . . .
O18 O 0.2190(4) 0.4556(2) 0.55507(16) 0.0489(10) Uani 1 1 d . . .
C21 C 0.2123(4) 0.0998(2) 0.72577(18) 0.0207(9) Uani 1 1 d . . .
H21A H 0.1666 0.0716 0.7545 0.025 Uiso 1 1 calc R . .
H21B H 0.2926 0.0689 0.7261 0.025 Uiso 1 1 calc R . .
B22 B 0.2578(4) 0.2724(3) 0.6909(2) 0.0141(9) Uani 1 1 d . . .
B23 B 0.3192(5) 0.3664(3) 0.7168(2) 0.0175(10) Uani 1 1 d . . .
H23 H 0.348(4) 0.411(3) 0.694(2) 0.05 Uiso 1 1 d . . .
B24 B 0.3779(5) 0.3632(3) 0.8021(2) 0.0198(10) Uani 1 1 d . . .
H24 H 0.440(4) 0.410(3) 0.830(2) 0.05 Uiso 1 1 d . . .
C31 C 0.3147(4) 0.1456(3) 0.92082(19) 0.0239(10) Uani 1 1 d . . .
C32 C 0.2394(4) 0.2151(3) 0.92959(18) 0.0204(9) Uani 1 1 d . . .
C33 C 0.3281(4) 0.2805(3) 0.95071(18) 0.0212(9) Uani 1 1 d . . .
C34 C 0.4567(4) 0.2529(3) 0.95367(19) 0.0210(9) Uani 1 1 d . . .
C35 C 0.4471(4) 0.1681(3) 0.93552(18) 0.0195(9) Uani 1 1 d . . .
C36 C 0.2625(5) 0.0621(3) 0.9023(2) 0.0319(11) Uani 1 1 d . . .
H36A H 0.3154 0.0357 0.8766 0.048 Uiso 1 1 calc R . .
H36B H 0.1729 0.0664 0.8779 0.048 Uiso 1 1 calc R . .
H36C H 0.265 0.0296 0.9402 0.048 Uiso 1 1 calc R . .
C37 C 0.0956(4) 0.2176(3) 0.9237(2) 0.0344(12) Uani 1 1 d . . .
H37A H 0.0759 0.2005 0.9635 0.052 Uiso 1 1 calc R . .
H37B H 0.0529 0.1808 0.8899 0.052 Uiso 1 1 calc R . .
H37C H 0.0641 0.2733 0.9137 0.052 Uiso 1 1 calc R . .
C38 C 0.2906(5) 0.3646(3) 0.9683(2) 0.0315(11) Uani 1 1 d . . .
H38A H 0.2785 0.3638 1.0116 0.047 Uiso 1 1 calc R . .
H38B H 0.2097 0.3812 0.9395 0.047 Uiso 1 1 calc R . .
H38C H 0.3594 0.4033 0.9654 0.047 Uiso 1 1 calc R . .
C39 C 0.5781(4) 0.3006(3) 0.9779(2) 0.0306(11) Uani 1 1 d . . .
H39A H 0.567 0.3561 0.9609 0.046 Uiso 1 1 calc R . .
H39B H 0.6504 0.2743 0.9647 0.046 Uiso 1 1 calc R . .
H39C H 0.5963 0.3028 1.024 0.046 Uiso 1 1 calc R . .
C40 C 0.5571(4) 0.1101(3) 0.9384(2) 0.0314(11) Uani 1 1 d . . .
H40A H 0.5777 0.0832 0.9796 0.047 Uiso 1 1 calc R . .
H40B H 0.6332 0.14 0.9322 0.047 Uiso 1 1 calc R . .
H40C H 0.5325 0.069 0.9052 0.047 Uiso 1 1 calc R . .
C41 C 0.6222(4) 0.1832(2) 0.7520(2) 0.0198(9) Uani 1 1 d . . .
C42 C 0.6686(4) 0.2598(3) 0.7797(2) 0.0191(9) Uani 1 1 d . . .
C43 C 0.6320(4) 0.3212(2) 0.73287(19) 0.0185(9) Uani 1 1 d . . .
C44 C 0.5628(4) 0.2826(2) 0.67614(19) 0.0173(9) Uani 1 1 d . . .
C45 C 0.5593(4) 0.1974(2) 0.6883(2) 0.0184(9) Uani 1 1 d . . .
C46 C 0.6486(5) 0.1004(3) 0.7821(2) 0.0319(11) Uani 1 1 d . . .
H46A H 0.5685 0.0684 0.7735 0.048 Uiso 1 1 calc R . .
H46B H 0.6804 0.1067 0.8277 0.048 Uiso 1 1 calc R . .
H46C H 0.7141 0.0723 0.7647 0.048 Uiso 1 1 calc R . .
C47 C 0.7519(4) 0.2744(3) 0.8444(2) 0.0303(11) Uani 1 1 d . . .
H47A H 0.7416 0.229 0.8721 0.045 Uiso 1 1 calc R . .
H47B H 0.7256 0.3252 0.8614 0.045 Uiso 1 1 calc R . .
H47C H 0.8427 0.2783 0.8419 0.045 Uiso 1 1 calc R . .
C48 C 0.6679(4) 0.4098(2) 0.7404(2) 0.0281(11) Uani 1 1 d . . .
H48A H 0.7505 0.4186 0.7285 0.042 Uiso 1 1 calc R . .
H48B H 0.6763 0.4259 0.7845 0.042 Uiso 1 1 calc R . .
H48C H 0.6004 0.4426 0.7133 0.042 Uiso 1 1 calc R . .
C49 C 0.5173(4) 0.3235(3) 0.61393(19) 0.0254(10) Uani 1 1 d . . .
H49A H 0.5865 0.3223 0.5908 0.038 Uiso 1 1 calc R . .
H49B H 0.4945 0.3801 0.6205 0.038 Uiso 1 1 calc R . .
H49C H 0.4411 0.2949 0.5896 0.038 Uiso 1 1 calc R . .
C50 C 0.5058(4) 0.1331(3) 0.6410(2) 0.0288(11) Uani 1 1 d . . .
H50A H 0.5728 0.1157 0.6194 0.043 Uiso 1 1 calc R . .
H50B H 0.4316 0.155 0.6101 0.043 Uiso 1 1 calc R . .
H50C H 0.4778 0.0863 0.6624 0.043 Uiso 1 1 calc R . .





#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Re1 C5 1.921(4) . ?
Re1 C3 1.954(5) . ?
Re1 C1 1.984(5) . ?
Re1 C7 1.995(4) . ?
Re1 C21 2.246(4) . ?
Re1 S1 2.5378(10) . ?
Re2 C13 1.923(5) . ?
Re2 C15 1.932(4) . ?
Re2 C11 1.996(5) . ?
Re2 C17 1.997(5) . ?
Re2 B22 2.365(4) . ?
Re2 S1 2.5312(10) . ?
Re2 B23 2.573(5) . ?
Ru3 C33 2.153(4) . ?
Ru3 C34 2.159(4) . ?
Ru3 C32 2.174(4) . ?
Ru3 C35 2.190(4) . ?
Ru3 C31 2.199(4) . ?
Ru3 S2 2.3088(10) . ?
Ru3 B24 2.363(5) . ?
Ru3 Ru4 2.8523(4) . ?
Ru4 B22 2.196(5) . ?
Ru4 C41 2.219(4) . ?
Ru4 C42 2.219(4) . ?
Ru4 C44 2.220(4) . ?
Ru4 C43 2.220(4) . ?
Ru4 B23 2.221(5) . ?
Ru4 B24 2.227(5) . ?
Ru4 C45 2.236(4) . ?
Ru4 S2 2.3664(10) . ?
S1 B22 1.846(5) . ?
S2 C21 1.817(4) . ?
S2 B22 1.850(4) . ?
C1 O2 1.135(5) . ?
C3 O4 1.146(5) . ?
C5 O6 1.152(5) . ?
C7 O8 1.139(5) . ?
C11 O12 1.132(5) . ?
C13 O14 1.149(5) . ?
C15 O16 1.140(5) . ?
C17 O18 1.138(5) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
B22 B23 1.721(6) . ?
B23 B24 1.821(7) . ?
B23 H23 0.97(5) . ?
B24 H24 1.10(5) . ?
C31 C35 1.417(6) . ?
C31 C32 1.431(6) . ?
C31 C36 1.499(6) . ?
C32 C33 1.433(6) . ?
C32 C37 1.501(6) . ?
C33 C34 1.425(6) . ?
C33 C38 1.510(5) . ?
C34 C35 1.445(5) . ?
C34 C39 1.497(6) . ?
C35 C40 1.497(6) . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 C45 1.418(6) . ?
C41 C42 1.433(6) . ?
C41 C46 1.509(5) . ?
C42 C43 1.425(6) . ?
C42 C47 1.502(6) . ?
C43 C44 1.434(6) . ?
C43 C48 1.503(5) . ?
C44 C45 1.426(5) . ?
C44 C49 1.492(5) . ?
C45 C50 1.495(5) . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?


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 Re1 C3 93.99(18) . . ?
C5 Re1 C1 86.23(18) . . ?
C3 Re1 C1 88.45(19) . . ?
C5 Re1 C7 86.50(17) . . ?
C3 Re1 C7 89.91(18) . . ?
C1 Re1 C7 172.41(17) . . ?
C5 Re1 C21 90.71(16) . . ?
C3 Re1 C21 174.75(17) . . ?
C1 Re1 C21 94.18(18) . . ?
C7 Re1 C21 88.06(16) . . ?
C5 Re1 S1 177.23(13) . . ?
C3 Re1 S1 88.56(13) . . ?
C1 Re1 S1 92.78(13) . . ?
C7 Re1 S1 94.59(12) . . ?
C21 Re1 S1 86.78(10) . . ?
C13 Re2 C15 94.98(19) . . ?
C13 Re2 C11 91.38(19) . . ?
C15 Re2 C11 86.54(18) . . ?
C13 Re2 C17 92.3(2) . . ?
C15 Re2 C17 89.67(18) . . ?
C11 Re2 C17 174.95(18) . . ?
C13 Re2 B22 138.65(17) . . ?
C15 Re2 B22 125.07(17) . . ?
C11 Re2 B22 82.20(16) . . ?
C17 Re2 B22 97.30(17) . . ?
C13 Re2 S1 97.39(14) . . ?
C15 Re2 S1 166.69(13) . . ?
C11 Re2 S1 98.02(12) . . ?
C17 Re2 S1 84.96(13) . . ?
B22 Re2 S1 44.12(11) . . ?
C13 Re2 B23 172.95(18) . . ?
C15 Re2 B23 87.95(17) . . ?
C11 Re2 B23 95.20(16) . . ?
C17 Re2 B23 81.31(17) . . ?
B22 Re2 B23 40.52(15) . . ?
S1 Re2 B23 79.20(11) . . ?
C33 Ru3 C34 38.58(16) . . ?
C33 Ru3 C32 38.69(15) . . ?
C34 Ru3 C32 65.02(16) . . ?
C33 Ru3 C35 64.05(15) . . ?
C34 Ru3 C35 38.81(15) . . ?
C32 Ru3 C35 63.96(15) . . ?
C33 Ru3 C31 63.96(16) . . ?
C34 Ru3 C31 64.42(16) . . ?
C32 Ru3 C31 38.21(15) . . ?
C35 Ru3 C31 37.68(15) . . ?
C33 Ru3 S2 151.96(12) . . ?
C34 Ru3 S2 163.58(12) . . ?
C32 Ru3 S2 117.20(12) . . ?
C35 Ru3 S2 125.74(11) . . ?
C31 Ru3 S2 106.49(12) . . ?
C33 Ru3 B24 108.25(16) . . ?
C34 Ru3 B24 109.44(17) . . ?
C32 Ru3 B24 135.74(16) . . ?
C35 Ru3 B24 139.91(17) . . ?
C31 Ru3 B24 172.19(16) . . ?
S2 Ru3 B24 80.63(12) . . ?
C33 Ru3 Ru4 150.99(12) . . ?
C34 Ru3 Ru4 123.21(11) . . ?
C32 Ru3 Ru4 170.25(11) . . ?
C35 Ru3 Ru4 118.30(10) . . ?
C31 Ru3 Ru4 137.51(11) . . ?
S2 Ru3 Ru4 53.33(3) . . ?
B24 Ru3 Ru4 49.46(11) . . ?
B22 Ru4 C41 133.97(16) . . ?
B22 Ru4 C42 160.54(16) . . ?
C41 Ru4 C42 37.68(14) . . ?
B22 Ru4 C44 97.80(16) . . ?
C41 Ru4 C44 62.62(15) . . ?
C42 Ru4 C44 62.78(15) . . ?
B22 Ru4 C43 126.74(16) . . ?
C41 Ru4 C43 62.73(15) . . ?
C42 Ru4 C43 37.44(14) . . ?
C44 Ru4 C43 37.69(14) . . ?
B22 Ru4 B23 45.87(16) . . ?
C41 Ru4 B23 155.73(16) . . ?
C42 Ru4 B23 131.29(16) . . ?
C44 Ru4 B23 93.17(16) . . ?
C43 Ru4 B23 97.54(16) . . ?
B22 Ru4 B24 81.41(18) . . ?
C41 Ru4 B24 144.47(18) . . ?
C42 Ru4 B24 110.27(17) . . ?
C44 Ru4 B24 125.26(16) . . ?
C43 Ru4 B24 101.58(16) . . ?
B23 Ru4 B24 48.35(18) . . ?
B22 Ru4 C45 101.79(16) . . ?
C41 Ru4 C45 37.10(15) . . ?
C42 Ru4 C45 62.36(15) . . ?
C44 Ru4 C45 37.33(14) . . ?
C43 Ru4 C45 62.43(14) . . ?
B23 Ru4 C45 122.71(16) . . ?
B24 Ru4 C45 162.33(16) . . ?
B22 Ru4 S2 47.66(11) . . ?
C41 Ru4 S2 117.20(11) . . ?
C42 Ru4 S2 146.56(11) . . ?
C44 Ru4 S2 135.44(11) . . ?
C43 Ru4 S2 173.02(11) . . ?
B23 Ru4 S2 80.59(13) . . ?
B24 Ru4 S2 82.26(13) . . ?
C45 Ru4 S2 112.89(11) . . ?
B22 Ru4 Ru3 89.21(11) . . ?
C41 Ru4 Ru3 113.52(11) . . ?
C42 Ru4 Ru3 110.24(11) . . ?
C44 Ru4 Ru3 172.73(11) . . ?
C43 Ru4 Ru3 135.43(11) . . ?
B23 Ru4 Ru3 90.35(12) . . ?
B24 Ru4 Ru3 53.76(12) . . ?
C45 Ru4 Ru3 142.85(11) . . ?
S2 Ru4 Ru3 51.49(2) . . ?
B22 S1 Re2 63.16(14) . . ?
B22 S1 Re1 106.06(14) . . ?
Re2 S1 Re1 120.78(4) . . ?
C21 S2 B22 109.95(19) . . ?
C21 S2 Ru3 130.60(13) . . ?
B22 S2 Ru3 118.17(15) . . ?
C21 S2 Ru4 122.57(14) . . ?
B22 S2 Ru4 61.33(15) . . ?
Ru3 S2 Ru4 75.18(3) . . ?
O2 C1 Re1 172.8(4) . . ?
O4 C3 Re1 178.6(4) . . ?
O6 C5 Re1 179.2(4) . . ?
O8 C7 Re1 173.1(4) . . ?
O12 C11 Re2 175.5(4) . . ?
O14 C13 Re2 178.0(4) . . ?
O16 C15 Re2 179.7(5) . . ?
O18 C17 Re2 177.7(4) . . ?
S2 C21 Re1 114.98(19) . . ?
S2 C21 H21A 108.5 . . ?
Re1 C21 H21A 108.5 . . ?
S2 C21 H21B 108.5 . . ?
Re1 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
B23 B22 S1 131.6(3) . . ?
B23 B22 S2 112.4(3) . . ?
S1 B22 S2 115.5(2) . . ?
B23 B22 Ru4 67.9(2) . . ?
S1 B22 Ru4 134.8(2) . . ?
S2 B22 Ru4 71.02(16) . . ?
B23 B22 Re2 76.2(2) . . ?
S1 B22 Re2 72.71(16) . . ?
S2 B22 Re2 123.6(2) . . ?
Ru4 B22 Re2 144.0(2) . . ?
B22 B23 B24 109.0(3) . . ?
B22 B23 Ru4 66.3(2) . . ?
B24 B23 Ru4 66.0(2) . . ?
B22 B23 Re2 63.2(2) . . ?
B24 B23 Re2 130.1(3) . . ?
Ru4 B23 Re2 129.5(2) . . ?
B22 B23 H23 130(3) . . ?
B24 B23 H23 118(3) . . ?
Ru4 B23 H23 119(3) . . ?
Re2 B23 H23 96(3) . . ?
B23 B24 Ru4 65.7(2) . . ?
B23 B24 Ru3 119.5(3) . . ?
Ru4 B24 Ru3 76.78(14) . . ?
B23 B24 H24 124(2) . . ?
Ru4 B24 H24 123(2) . . ?
Ru3 B24 H24 116(2) . . ?
C35 C31 C32 108.5(4) . . ?
C35 C31 C36 125.9(4) . . ?
C32 C31 C36 125.6(4) . . ?
C35 C31 Ru3 70.8(2) . . ?
C32 C31 Ru3 70.0(2) . . ?
C36 C31 Ru3 127.3(3) . . ?
C31 C32 C33 107.2(4) . . ?
C31 C32 C37 126.7(4) . . ?
C33 C32 C37 125.9(4) . . ?
C31 C32 Ru3 71.8(2) . . ?
C33 C32 Ru3 69.9(2) . . ?
C37 C32 Ru3 127.6(3) . . ?
C34 C33 C32 109.1(4) . . ?
C34 C33 C38 125.7(4) . . ?
C32 C33 C38 125.1(4) . . ?
C34 C33 Ru3 70.9(2) . . ?
C32 C33 Ru3 71.4(2) . . ?
C38 C33 Ru3 124.9(3) . . ?
C33 C34 C35 106.7(4) . . ?
C33 C34 C39 126.0(4) . . ?
C35 C34 C39 127.0(4) . . ?
C33 C34 Ru3 70.5(2) . . ?
C35 C34 Ru3 71.7(2) . . ?
C39 C34 Ru3 127.9(3) . . ?
C31 C35 C34 108.5(4) . . ?
C31 C35 C40 124.5(4) . . ?
C34 C35 C40 126.7(4) . . ?
C31 C35 Ru3 71.5(2) . . ?
C34 C35 Ru3 69.5(2) . . ?
C40 C35 Ru3 130.0(3) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C45 C41 C42 108.0(4) . . ?
C45 C41 C46 125.0(4) . . ?
C42 C41 C46 126.6(4) . . ?
C45 C41 Ru4 72.1(2) . . ?
C42 C41 Ru4 71.2(2) . . ?
C46 C41 Ru4 127.9(3) . . ?
C43 C42 C41 107.9(4) . . ?
C43 C42 C47 124.5(4) . . ?
C41 C42 C47 127.4(4) . . ?
C43 C42 Ru4 71.3(2) . . ?
C41 C42 Ru4 71.2(2) . . ?
C47 C42 Ru4 127.4(3) . . ?
C42 C43 C44 108.0(4) . . ?
C42 C43 C48 125.8(4) . . ?
C44 C43 C48 126.1(4) . . ?
C42 C43 Ru4 71.3(2) . . ?
C44 C43 Ru4 71.2(2) . . ?
C48 C43 Ru4 126.4(3) . . ?
C45 C44 C43 107.7(4) . . ?
C45 C44 C49 126.4(4) . . ?
C43 C44 C49 125.5(4) . . ?
C45 C44 Ru4 72.0(2) . . ?
C43 C44 Ru4 71.2(2) . . ?
C49 C44 Ru4 127.9(3) . . ?
C41 C45 C44 108.4(4) . . ?
C41 C45 C50 125.5(4) . . ?
C44 C45 C50 126.0(4) . . ?
C41 C45 Ru4 70.8(2) . . ?
C44 C45 Ru4 70.7(2) . . ?
C50 C45 Ru4 127.1(3) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?


loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C33 Ru3 Ru4 B22 -126.1(3) . . . . ?
C34 Ru3 Ru4 B22 -167.82(17) . . . . ?
C35 Ru3 Ru4 B22 147.02(17) . . . . ?
C31 Ru3 Ru4 B22 105.0(2) . . . . ?
S2 Ru3 Ru4 B22 31.80(11) . . . . ?
B24 Ru3 Ru4 B22 -79.9(2) . . . . ?
C33 Ru3 Ru4 C41 95.2(3) . . . . ?
C34 Ru3 Ru4 C41 53.48(18) . . . . ?
C35 Ru3 Ru4 C41 8.33(17) . . . . ?
C31 Ru3 Ru4 C41 -33.7(2) . . . . ?
S2 Ru3 Ru4 C41 -106.90(13) . . . . ?
B24 Ru3 Ru4 C41 141.4(2) . . . . ?
C33 Ru3 Ru4 C42 54.7(3) . . . . ?
C34 Ru3 Ru4 C42 12.90(18) . . . . ?
C35 Ru3 Ru4 C42 -32.25(17) . . . . ?
C31 Ru3 Ru4 C42 -74.3(2) . . . . ?
S2 Ru3 Ru4 C42 -147.48(12) . . . . ?
B24 Ru3 Ru4 C42 100.8(2) . . . . ?
C33 Ru3 Ru4 C43 20.9(3) . . . . ?
C34 Ru3 Ru4 C43 -20.8(2) . . . . ?
C35 Ru3 Ru4 C43 -65.99(19) . . . . ?
C31 Ru3 Ru4 C43 -108.0(2) . . . . ?
S2 Ru3 Ru4 C43 178.79(15) . . . . ?
B24 Ru3 Ru4 C43 67.1(2) . . . . ?
C33 Ru3 Ru4 B23 -80.2(3) . . . . ?
C34 Ru3 Ru4 B23 -121.97(18) . . . . ?
C35 Ru3 Ru4 B23 -167.12(18) . . . . ?
C31 Ru3 Ru4 B23 150.9(2) . . . . ?
S2 Ru3 Ru4 B23 77.65(13) . . . . ?
B24 Ru3 Ru4 B23 -34.1(2) . . . . ?
C33 Ru3 Ru4 B24 -46.2(3) . . . . ?
C34 Ru3 Ru4 B24 -87.9(2) . . . . ?
C35 Ru3 Ru4 B24 -133.1(2) . . . . ?
C31 Ru3 Ru4 B24 -175.1(2) . . . . ?
S2 Ru3 Ru4 B24 111.71(17) . . . . ?
C33 Ru3 Ru4 C45 125.3(3) . . . . ?
C34 Ru3 Ru4 C45 83.5(2) . . . . ?
C35 Ru3 Ru4 C45 38.3(2) . . . . ?
C31 Ru3 Ru4 C45 -3.7(3) . . . . ?
S2 Ru3 Ru4 C45 -76.88(18) . . . . ?
B24 Ru3 Ru4 C45 171.4(2) . . . . ?
C33 Ru3 Ru4 S2 -157.9(2) . . . . ?
C34 Ru3 Ru4 S2 160.38(14) . . . . ?
C35 Ru3 Ru4 S2 115.22(13) . . . . ?
C31 Ru3 Ru4 S2 73.21(18) . . . . ?
B24 Ru3 Ru4 S2 -111.71(17) . . . . ?
C13 Re2 S1 B22 -162.4(2) . . . . ?
C15 Re2 S1 B22 39.3(6) . . . . ?
C11 Re2 S1 B22 -70.0(2) . . . . ?
C17 Re2 S1 B22 105.9(2) . . . . ?
B23 Re2 S1 B22 23.81(19) . . . . ?
C13 Re2 S1 Re1 -69.03(15) . . . . ?
C15 Re2 S1 Re1 132.8(6) . . . . ?
C11 Re2 S1 Re1 23.42(13) . . . . ?
C17 Re2 S1 Re1 -160.68(14) . . . . ?
B22 Re2 S1 Re1 93.41(16) . . . . ?
B23 Re2 S1 Re1 117.23(11) . . . . ?
C3 Re1 S1 B22 167.8(2) . . . . ?
C1 Re1 S1 B22 79.4(2) . . . . ?
C7 Re1 S1 B22 -102.38(19) . . . . ?
C21 Re1 S1 B22 -14.59(18) . . . . ?
C3 Re1 S1 Re2 99.86(14) . . . . ?
C1 Re1 S1 Re2 11.48(15) . . . . ?
C7 Re1 S1 Re2 -170.34(13) . . . . ?
C21 Re1 S1 Re2 -82.55(12) . . . . ?
C33 Ru3 S2 C21 -82.4(3) . . . . ?
C34 Ru3 S2 C21 36.8(5) . . . . ?
C32 Ru3 S2 C21 -56.9(2) . . . . ?
C35 Ru3 S2 C21 19.3(2) . . . . ?
C31 Ru3 S2 C21 -17.2(2) . . . . ?
B24 Ru3 S2 C21 166.1(2) . . . . ?
Ru4 Ru3 S2 C21 120.43(19) . . . . ?
C33 Ru3 S2 B22 111.9(3) . . . . ?
C34 Ru3 S2 B22 -128.8(4) . . . . ?
C32 Ru3 S2 B22 137.5(2) . . . . ?
C35 Ru3 S2 B22 -146.3(2) . . . . ?
C31 Ru3 S2 B22 177.2(2) . . . . ?
B24 Ru3 S2 B22 0.5(2) . . . . ?
Ru4 Ru3 S2 B22 -45.19(16) . . . . ?
C33 Ru3 S2 Ru4 157.1(2) . . . . ?
C34 Ru3 S2 Ru4 -83.6(4) . . . . ?
C32 Ru3 S2 Ru4 -177.30(13) . . . . ?
C35 Ru3 S2 Ru4 -101.09(13) . . . . ?
C31 Ru3 S2 Ru4 -137.59(12) . . . . ?
B24 Ru3 S2 Ru4 45.69(12) . . . . ?
B22 Ru4 S2 C21 96.4(2) . . . . ?
C41 Ru4 S2 C21 -29.6(2) . . . . ?
C42 Ru4 S2 C21 -62.8(3) . . . . ?
C44 Ru4 S2 C21 48.0(2) . . . . ?
B23 Ru4 S2 C21 132.9(2) . . . . ?
B24 Ru4 S2 C21 -178.2(2) . . . . ?
C45 Ru4 S2 C21 11.3(2) . . . . ?
Ru3 Ru4 S2 C21 -129.03(16) . . . . ?
C41 Ru4 S2 B22 -126.0(2) . . . . ?
C42 Ru4 S2 B22 -159.2(2) . . . . ?
C44 Ru4 S2 B22 -48.4(2) . . . . ?
B23 Ru4 S2 B22 36.5(2) . . . . ?
B24 Ru4 S2 B22 85.4(2) . . . . ?
C45 Ru4 S2 B22 -85.15(19) . . . . ?
Ru3 Ru4 S2 B22 134.53(16) . . . . ?
B22 Ru4 S2 Ru3 -134.53(16) . . . . ?
C41 Ru4 S2 Ru3 99.47(13) . . . . ?
C42 Ru4 S2 Ru3 66.3(2) . . . . ?
C44 Ru4 S2 Ru3 177.05(15) . . . . ?
B23 Ru4 S2 Ru3 -98.03(13) . . . . ?
B24 Ru4 S2 Ru3 -49.13(13) . . . . ?
C45 Ru4 S2 Ru3 140.32(12) . . . . ?
B22 S2 C21 Re1 -27.7(3) . . . . ?
Ru3 S2 C21 Re1 165.72(9) . . . . ?
Ru4 S2 C21 Re1 -95.8(2) . . . . ?
C5 Re1 C21 S2 -154.4(2) . . . . ?
C1 Re1 C21 S2 -68.2(2) . . . . ?
C7 Re1 C21 S2 119.1(2) . . . . ?
S1 Re1 C21 S2 24.4(2) . . . . ?
Re2 S1 B22 B23 -52.4(4) . . . . ?
Re1 S1 B22 B23 -169.3(4) . . . . ?
Re2 S1 B22 S2 119.5(3) . . . . ?
Re1 S1 B22 S2 2.7(3) . . . . ?
Re2 S1 B22 Ru4 -152.4(3) . . . . ?
Re1 S1 B22 Ru4 90.8(3) . . . . ?
Re1 S1 B22 Re2 -116.82(7) . . . . ?
C21 S2 B22 B23 -172.0(3) . . . . ?
Ru3 S2 B22 B23 -3.6(3) . . . . ?
Ru4 S2 B22 B23 -55.0(3) . . . . ?
C21 S2 B22 S1 14.5(3) . . . . ?
Ru3 S2 B22 S1 -177.11(15) . . . . ?
Ru4 S2 B22 S1 131.5(3) . . . . ?
C21 S2 B22 Ru4 -117.01(17) . . . . ?
Ru3 S2 B22 Ru4 51.42(14) . . . . ?
C21 S2 B22 Re2 100.0(3) . . . . ?
Ru3 S2 B22 Re2 -91.6(2) . . . . ?
Ru4 S2 B22 Re2 -143.0(3) . . . . ?
C41 Ru4 B22 B23 -146.0(2) . . . . ?
C42 Ru4 B22 B23 -90.8(5) . . . . ?
C44 Ru4 B22 B23 -86.8(2) . . . . ?
C43 Ru4 B22 B23 -60.3(3) . . . . ?
B24 Ru4 B22 B23 37.8(2) . . . . ?
C45 Ru4 B22 B23 -124.5(2) . . . . ?
S2 Ru4 B22 B23 125.2(3) . . . . ?
Ru3 Ru4 B22 B23 91.2(2) . . . . ?
C41 Ru4 B22 S1 -18.7(4) . . . . ?
C42 Ru4 B22 S1 36.5(7) . . . . ?
C44 Ru4 B22 S1 40.5(3) . . . . ?
C43 Ru4 B22 S1 67.1(4) . . . . ?
B23 Ru4 B22 S1 127.3(4) . . . . ?
B24 Ru4 B22 S1 165.1(3) . . . . ?
C45 Ru4 B22 S1 2.8(3) . . . . ?
S2 Ru4 B22 S1 -107.5(3) . . . . ?
Ru3 Ru4 B22 S1 -141.4(3) . . . . ?
C41 Ru4 B22 S2 88.9(2) . . . . ?
C42 Ru4 B22 S2 144.0(4) . . . . ?
C44 Ru4 B22 S2 148.01(14) . . . . ?
C43 Ru4 B22 S2 174.59(13) . . . . ?
B23 Ru4 B22 S2 -125.2(3) . . . . ?
C45 Ru4 B22 S2 110.32(15) . . . . ?
Ru3 Ru4 B22 S2 -33.91(11) . . . . ?
C41 Ru4 B22 Re2 -149.7(3) . . . . ?
C42 Ru4 B22 Re2 -94.5(5) . . . . ?
C44 Ru4 B22 Re2 -90.6(3) . . . . ?
C43 Ru4 B22 Re2 -64.0(4) . . . . ?
B23 Ru4 B22 Re2 -3.7(3) . . . . ?
B24 Ru4 B22 Re2 34.1(3) . . . . ?
C45 Ru4 B22 Re2 -128.3(3) . . . . ?
S2 Ru4 B22 Re2 121.4(4) . . . . ?
Ru3 Ru4 B22 Re2 87.5(3) . . . . ?
C13 Re2 B22 B23 169.3(3) . . . . ?
C15 Re2 B22 B23 -27.3(3) . . . . ?
C11 Re2 B22 B23 -107.5(2) . . . . ?
C17 Re2 B22 B23 67.4(2) . . . . ?
S1 Re2 B22 B23 142.4(3) . . . . ?
C13 Re2 B22 S1 26.9(3) . . . . ?
C15 Re2 B22 S1 -169.73(17) . . . . ?
C11 Re2 B22 S1 110.09(17) . . . . ?
C17 Re2 B22 S1 -74.98(18) . . . . ?
B23 Re2 B22 S1 -142.4(3) . . . . ?
C13 Re2 B22 S2 -82.7(4) . . . . ?
C15 Re2 B22 S2 80.7(3) . . . . ?
C11 Re2 B22 S2 0.5(3) . . . . ?
C17 Re2 B22 S2 175.4(3) . . . . ?
S1 Re2 B22 S2 -109.6(3) . . . . ?
B23 Re2 B22 S2 108.0(3) . . . . ?
C13 Re2 B22 Ru4 172.9(3) . . . . ?
C15 Re2 B22 Ru4 -23.8(4) . . . . ?
C11 Re2 B22 Ru4 -104.0(4) . . . . ?
C17 Re2 B22 Ru4 71.0(4) . . . . ?
S1 Re2 B22 Ru4 146.0(4) . . . . ?
B23 Re2 B22 Ru4 3.6(3) . . . . ?
S1 B22 B23 B24 177.3(3) . . . . ?
S2 B22 B23 B24 5.2(4) . . . . ?
Ru4 B22 B23 B24 -51.6(3) . . . . ?
Re2 B22 B23 B24 126.1(3) . . . . ?
S1 B22 B23 Ru4 -131.1(4) . . . . ?
S2 B22 B23 Ru4 56.8(2) . . . . ?
Re2 B22 B23 Ru4 177.74(17) . . . . ?
S1 B22 B23 Re2 51.2(3) . . . . ?
S2 B22 B23 Re2 -121.0(3) . . . . ?
Ru4 B22 B23 Re2 -177.74(17) . . . . ?
C41 Ru4 B23 B22 101.6(4) . . . . ?
C42 Ru4 B23 B22 153.7(2) . . . . ?
C44 Ru4 B23 B22 97.8(2) . . . . ?
C43 Ru4 B23 B22 135.4(2) . . . . ?
B24 Ru4 B23 B22 -125.8(3) . . . . ?
C45 Ru4 B23 B22 73.5(3) . . . . ?
S2 Ru4 B23 B22 -37.77(19) . . . . ?
Ru3 Ru4 B23 B22 -88.6(2) . . . . ?
B22 Ru4 B23 B24 125.8(3) . . . . ?
C41 Ru4 B23 B24 -132.6(4) . . . . ?
C42 Ru4 B23 B24 -80.6(3) . . . . ?
C44 Ru4 B23 B24 -136.4(2) . . . . ?
C43 Ru4 B23 B24 -98.8(2) . . . . ?
C45 Ru4 B23 B24 -160.8(2) . . . . ?
S2 Ru4 B23 B24 88.0(2) . . . . ?
Ru3 Ru4 B23 B24 37.2(2) . . . . ?
B22 Ru4 B23 Re2 2.62(19) . . . . ?
C41 Ru4 B23 Re2 104.2(4) . . . . ?
C42 Ru4 B23 Re2 156.3(2) . . . . ?
C44 Ru4 B23 Re2 100.4(3) . . . . ?
C43 Ru4 B23 Re2 138.0(2) . . . . ?
B24 Ru4 B23 Re2 -123.1(4) . . . . ?
C45 Ru4 B23 Re2 76.1(3) . . . . ?
S2 Ru4 B23 Re2 -35.2(2) . . . . ?
Ru3 Ru4 B23 Re2 -85.9(2) . . . . ?
C15 Re2 B23 B22 157.9(2) . . . . ?
C11 Re2 B23 B22 71.6(2) . . . . ?
C17 Re2 B23 B22 -112.1(2) . . . . ?
S1 Re2 B23 B22 -25.6(2) . . . . ?
C15 Re2 B23 B24 65.0(4) . . . . ?
C11 Re2 B23 B24 -21.4(4) . . . . ?
C17 Re2 B23 B24 155.0(4) . . . . ?
B22 Re2 B23 B24 -92.9(4) . . . . ?
S1 Re2 B23 B24 -118.6(3) . . . . ?
C15 Re2 B23 Ru4 155.2(3) . . . . ?
C11 Re2 B23 Ru4 68.9(3) . . . . ?
C17 Re2 B23 Ru4 -114.8(3) . . . . ?
B22 Re2 B23 Ru4 -2.7(2) . . . . ?
S1 Re2 B23 Ru4 -28.3(2) . . . . ?
B22 B23 B24 Ru4 51.8(3) . . . . ?
Re2 B23 B24 Ru4 122.3(3) . . . . ?
B22 B23 B24 Ru3 -5.2(4) . . . . ?
Ru4 B23 B24 Ru3 -57.0(2) . . . . ?
Re2 B23 B24 Ru3 65.3(4) . . . . ?
B22 Ru4 B24 B23 -36.1(2) . . . . ?
C41 Ru4 B24 B23 148.6(3) . . . . ?
C42 Ru4 B24 B23 127.8(2) . . . . ?
C44 Ru4 B24 B23 57.4(3) . . . . ?
C43 Ru4 B24 B23 89.8(2) . . . . ?
C45 Ru4 B24 B23 65.8(6) . . . . ?
S2 Ru4 B24 B23 -84.3(2) . . . . ?
Ru3 Ru4 B24 B23 -131.5(3) . . . . ?
B22 Ru4 B24 Ru3 95.37(15) . . . . ?
C41 Ru4 B24 Ru3 -79.9(3) . . . . ?
C42 Ru4 B24 Ru3 -100.75(15) . . . . ?
C44 Ru4 B24 Ru3 -171.12(13) . . . . ?
C43 Ru4 B24 Ru3 -138.72(14) . . . . ?
B23 Ru4 B24 Ru3 131.5(3) . . . . ?
C45 Ru4 B24 Ru3 -162.7(5) . . . . ?
S2 Ru4 B24 Ru3 47.20(9) . . . . ?
C33 Ru3 B24 B23 -149.9(3) . . . . ?
C34 Ru3 B24 B23 169.3(3) . . . . ?
C32 Ru3 B24 B23 -117.0(3) . . . . ?
C35 Ru3 B24 B23 139.0(3) . . . . ?
S2 Ru3 B24 B23 2.7(3) . . . . ?
Ru4 Ru3 B24 B23 51.7(3) . . . . ?
C33 Ru3 B24 Ru4 158.39(14) . . . . ?
C34 Ru3 B24 Ru4 117.54(15) . . . . ?
C32 Ru3 B24 Ru4 -168.68(16) . . . . ?
C35 Ru3 B24 Ru4 87.3(2) . . . . ?
S2 Ru3 B24 Ru4 -49.05(10) . . . . ?
C33 Ru3 C31 C35 -80.6(3) . . . . ?
C34 Ru3 C31 C35 -37.5(2) . . . . ?
C32 Ru3 C31 C35 -118.9(4) . . . . ?
S2 Ru3 C31 C35 127.8(2) . . . . ?
Ru4 Ru3 C31 C35 74.6(3) . . . . ?
C33 Ru3 C31 C32 38.4(2) . . . . ?
C34 Ru3 C31 C32 81.5(3) . . . . ?
C35 Ru3 C31 C32 118.9(4) . . . . ?
S2 Ru3 C31 C32 -113.2(2) . . . . ?
Ru4 Ru3 C31 C32 -166.44(19) . . . . ?
C33 Ru3 C31 C36 158.5(4) . . . . ?
C34 Ru3 C31 C36 -158.5(4) . . . . ?
C32 Ru3 C31 C36 120.1(5) . . . . ?
C35 Ru3 C31 C36 -121.0(5) . . . . ?
S2 Ru3 C31 C36 6.8(4) . . . . ?
Ru4 Ru3 C31 C36 -46.4(5) . . . . ?
C35 C31 C32 C33 -0.7(4) . . . . ?
C36 C31 C32 C33 176.5(4) . . . . ?
Ru3 C31 C32 C33 -61.3(3) . . . . ?
C35 C31 C32 C37 -175.6(4) . . . . ?
C36 C31 C32 C37 1.7(7) . . . . ?
Ru3 C31 C32 C37 123.8(4) . . . . ?
C35 C31 C32 Ru3 60.6(3) . . . . ?
C36 C31 C32 Ru3 -122.1(4) . . . . ?
C33 Ru3 C32 C31 -116.8(4) . . . . ?
C34 Ru3 C32 C31 -79.7(3) . . . . ?
C35 Ru3 C32 C31 -36.5(2) . . . . ?
S2 Ru3 C32 C31 82.1(3) . . . . ?
B24 Ru3 C32 C31 -172.5(3) . . . . ?
C34 Ru3 C32 C33 37.1(2) . . . . ?
C35 Ru3 C32 C33 80.3(3) . . . . ?
C31 Ru3 C32 C33 116.8(4) . . . . ?
S2 Ru3 C32 C33 -161.1(2) . . . . ?
B24 Ru3 C32 C33 -55.7(3) . . . . ?
C33 Ru3 C32 C37 120.4(5) . . . . ?
C34 Ru3 C32 C37 157.5(4) . . . . ?
C35 Ru3 C32 C37 -159.3(4) . . . . ?
C31 Ru3 C32 C37 -122.8(5) . . . . ?
S2 Ru3 C32 C37 -40.6(4) . . . . ?
B24 Ru3 C32 C37 64.7(5) . . . . ?
C31 C32 C33 C34 1.3(5) . . . . ?
C37 C32 C33 C34 176.3(4) . . . . ?
Ru3 C32 C33 C34 -61.2(3) . . . . ?
C31 C32 C33 C38 -177.4(4) . . . . ?
C37 C32 C33 C38 -2.4(7) . . . . ?
Ru3 C32 C33 C38 120.0(4) . . . . ?
C31 C32 C33 Ru3 62.6(3) . . . . ?
C37 C32 C33 Ru3 -122.5(4) . . . . ?
C32 Ru3 C33 C34 118.8(4) . . . . ?
C35 Ru3 C33 C34 38.8(2) . . . . ?
C31 Ru3 C33 C34 80.9(3) . . . . ?
S2 Ru3 C33 C34 156.7(2) . . . . ?
B24 Ru3 C33 C34 -98.6(3) . . . . ?
Ru4 Ru3 C33 C34 -63.3(3) . . . . ?
C34 Ru3 C33 C32 -118.8(4) . . . . ?
C35 Ru3 C33 C32 -80.0(3) . . . . ?
C31 Ru3 C33 C32 -37.9(2) . . . . ?
S2 Ru3 C33 C32 37.9(4) . . . . ?
B24 Ru3 C33 C32 142.6(3) . . . . ?
Ru4 Ru3 C33 C32 177.89(19) . . . . ?
C34 Ru3 C33 C38 120.8(5) . . . . ?
C32 Ru3 C33 C38 -120.4(5) . . . . ?
C35 Ru3 C33 C38 159.6(4) . . . . ?
C31 Ru3 C33 C38 -158.3(4) . . . . ?
S2 Ru3 C33 C38 -82.5(4) . . . . ?
B24 Ru3 C33 C38 22.3(4) . . . . ?
Ru4 Ru3 C33 C38 57.5(5) . . . . ?
C32 C33 C34 C35 -1.5(4) . . . . ?
C38 C33 C34 C35 177.2(4) . . . . ?
Ru3 C33 C34 C35 -63.0(3) . . . . ?
C32 C33 C34 C39 -175.3(4) . . . . ?
C38 C33 C34 C39 3.4(7) . . . . ?
Ru3 C33 C34 C39 123.2(4) . . . . ?
C32 C33 C34 Ru3 61.5(3) . . . . ?
C38 C33 C34 Ru3 -119.8(4) . . . . ?
C32 Ru3 C34 C33 -37.2(2) . . . . ?
C35 Ru3 C34 C33 -116.0(3) . . . . ?
C31 Ru3 C34 C33 -79.6(3) . . . . ?
S2 Ru3 C34 C33 -138.9(4) . . . . ?
B24 Ru3 C34 C33 95.2(3) . . . . ?
Ru4 Ru3 C34 C33 148.8(2) . . . . ?
C33 Ru3 C34 C35 116.0(3) . . . . ?
C32 Ru3 C34 C35 78.8(2) . . . . ?
C31 Ru3 C34 C35 36.4(2) . . . . ?
S2 Ru3 C34 C35 -22.9(6) . . . . ?
B24 Ru3 C34 C35 -148.8(2) . . . . ?
Ru4 Ru3 C34 C35 -95.2(2) . . . . ?
C33 Ru3 C34 C39 -120.9(5) . . . . ?
C32 Ru3 C34 C39 -158.1(4) . . . . ?
C35 Ru3 C34 C39 123.1(5) . . . . ?
C31 Ru3 C34 C39 159.5(4) . . . . ?
S2 Ru3 C34 C39 100.2(5) . . . . ?
B24 Ru3 C34 C39 -25.7(4) . . . . ?
Ru4 Ru3 C34 C39 27.9(4) . . . . ?
C32 C31 C35 C34 -0.2(5) . . . . ?
C36 C31 C35 C34 -177.4(4) . . . . ?
Ru3 C31 C35 C34 59.9(3) . . . . ?
C32 C31 C35 C40 173.6(4) . . . . ?
C36 C31 C35 C40 -3.7(6) . . . . ?
Ru3 C31 C35 C40 -126.4(4) . . . . ?
C32 C31 C35 Ru3 -60.1(3) . . . . ?
C36 C31 C35 Ru3 122.7(4) . . . . ?
C33 C34 C35 C31 1.0(4) . . . . ?
C39 C34 C35 C31 174.8(4) . . . . ?
Ru3 C34 C35 C31 -61.2(3) . . . . ?
C33 C34 C35 C40 -172.6(4) . . . . ?
C39 C34 C35 C40 1.2(7) . . . . ?
Ru3 C34 C35 C40 125.3(4) . . . . ?
C33 C34 C35 Ru3 62.2(3) . . . . ?
C39 C34 C35 Ru3 -124.1(4) . . . . ?
C33 Ru3 C35 C31 80.3(3) . . . . ?
C34 Ru3 C35 C31 118.9(3) . . . . ?
C32 Ru3 C35 C31 37.0(2) . . . . ?
S2 Ru3 C35 C31 -68.9(3) . . . . ?
B24 Ru3 C35 C31 168.1(3) . . . . ?
Ru4 Ru3 C35 C31 -132.3(2) . . . . ?
C33 Ru3 C35 C34 -38.6(2) . . . . ?
C32 Ru3 C35 C34 -81.8(3) . . . . ?
C31 Ru3 C35 C34 -118.9(3) . . . . ?
S2 Ru3 C35 C34 172.22(19) . . . . ?
B24 Ru3 C35 C34 49.3(3) . . . . ?
Ru4 Ru3 C35 C34 108.9(2) . . . . ?
C33 Ru3 C35 C40 -159.8(5) . . . . ?
C34 Ru3 C35 C40 -121.2(5) . . . . ?
C32 Ru3 C35 C40 157.0(5) . . . . ?
C31 Ru3 C35 C40 119.9(5) . . . . ?
S2 Ru3 C35 C40 51.0(4) . . . . ?
B24 Ru3 C35 C40 -71.9(5) . . . . ?
Ru4 Ru3 C35 C40 -12.4(4) . . . . ?
B22 Ru4 C41 C45 36.4(3) . . . . ?
C42 Ru4 C41 C45 -117.0(3) . . . . ?
C44 Ru4 C41 C45 -36.9(2) . . . . ?
C43 Ru4 C41 C45 -79.5(3) . . . . ?
B23 Ru4 C41 C45 -41.2(5) . . . . ?
B24 Ru4 C41 C45 -150.1(3) . . . . ?
S2 Ru4 C41 C45 92.6(2) . . . . ?
Ru3 Ru4 C41 C45 149.9(2) . . . . ?
B22 Ru4 C41 C42 153.4(2) . . . . ?
C44 Ru4 C41 C42 80.1(2) . . . . ?
C43 Ru4 C41 C42 37.5(2) . . . . ?
B23 Ru4 C41 C42 75.8(5) . . . . ?
B24 Ru4 C41 C42 -33.1(4) . . . . ?
C45 Ru4 C41 C42 117.0(3) . . . . ?
S2 Ru4 C41 C42 -150.4(2) . . . . ?
Ru3 Ru4 C41 C42 -93.1(2) . . . . ?
B22 Ru4 C41 C46 -84.4(4) . . . . ?
C42 Ru4 C41 C46 122.2(5) . . . . ?
C44 Ru4 C41 C46 -157.7(4) . . . . ?
C43 Ru4 C41 C46 159.6(4) . . . . ?
B23 Ru4 C41 C46 -162.0(4) . . . . ?
B24 Ru4 C41 C46 89.1(5) . . . . ?
C45 Ru4 C41 C46 -120.8(5) . . . . ?
S2 Ru4 C41 C46 -28.2(4) . . . . ?
Ru3 Ru4 C41 C46 29.1(4) . . . . ?
C45 C41 C42 C43 0.9(4) . . . . ?
C46 C41 C42 C43 174.1(4) . . . . ?
Ru4 C41 C42 C43 -62.2(3) . . . . ?
C45 C41 C42 C47 -173.7(4) . . . . ?
C46 C41 C42 C47 -0.5(6) . . . . ?
Ru4 C41 C42 C47 123.2(4) . . . . ?
C45 C41 C42 Ru4 63.1(3) . . . . ?
C46 C41 C42 Ru4 -123.7(4) . . . . ?
B22 Ru4 C42 C43 42.0(6) . . . . ?
C41 Ru4 C42 C43 117.3(3) . . . . ?
C44 Ru4 C42 C43 37.6(2) . . . . ?
B23 Ru4 C42 C43 -30.7(3) . . . . ?
B24 Ru4 C42 C43 -82.5(3) . . . . ?
C45 Ru4 C42 C43 79.9(3) . . . . ?
S2 Ru4 C42 C43 170.11(18) . . . . ?
Ru3 Ru4 C42 C43 -140.1(2) . . . . ?
B22 Ru4 C42 C41 -75.2(5) . . . . ?
C44 Ru4 C42 C41 -79.6(2) . . . . ?
C43 Ru4 C42 C41 -117.3(3) . . . . ?
B23 Ru4 C42 C41 -148.0(3) . . . . ?
B24 Ru4 C42 C41 160.2(2) . . . . ?
C45 Ru4 C42 C41 -37.4(2) . . . . ?
S2 Ru4 C42 C41 52.9(3) . . . . ?
Ru3 Ru4 C42 C41 102.6(2) . . . . ?
B22 Ru4 C42 C47 161.7(4) . . . . ?
C41 Ru4 C42 C47 -123.1(5) . . . . ?
C44 Ru4 C42 C47 157.2(4) . . . . ?
C43 Ru4 C42 C47 119.6(5) . . . . ?
B23 Ru4 C42 C47 88.9(4) . . . . ?
B24 Ru4 C42 C47 37.1(4) . . . . ?
C45 Ru4 C42 C47 -160.5(4) . . . . ?
S2 Ru4 C42 C47 -70.3(4) . . . . ?
Ru3 Ru4 C42 C47 -20.5(4) . . . . ?
C41 C42 C43 C44 0.1(4) . . . . ?
C47 C42 C43 C44 174.9(4) . . . . ?
Ru4 C42 C43 C44 -62.1(3) . . . . ?
C41 C42 C43 C48 -176.0(4) . . . . ?
C47 C42 C43 C48 -1.2(6) . . . . ?
Ru4 C42 C43 C48 121.9(4) . . . . ?
C41 C42 C43 Ru4 62.1(3) . . . . ?
C47 C42 C43 Ru4 -123.1(4) . . . . ?
B22 Ru4 C43 C42 -163.8(2) . . . . ?
C41 Ru4 C43 C42 -37.7(2) . . . . ?
C44 Ru4 C43 C42 -117.4(3) . . . . ?
B23 Ru4 C43 C42 157.2(2) . . . . ?
B24 Ru4 C43 C42 108.3(3) . . . . ?
C45 Ru4 C43 C42 -79.7(3) . . . . ?
Ru3 Ru4 C43 C42 59.0(3) . . . . ?
B22 Ru4 C43 C44 -46.5(3) . . . . ?
C41 Ru4 C43 C44 79.7(3) . . . . ?
C42 Ru4 C43 C44 117.4(3) . . . . ?
B23 Ru4 C43 C44 -85.4(3) . . . . ?
B24 Ru4 C43 C44 -134.3(2) . . . . ?
C45 Ru4 C43 C44 37.7(2) . . . . ?
Ru3 Ru4 C43 C44 176.37(17) . . . . ?
B22 Ru4 C43 C48 75.0(4) . . . . ?
C41 Ru4 C43 C48 -158.8(4) . . . . ?
C42 Ru4 C43 C48 -121.1(5) . . . . ?
C44 Ru4 C43 C48 121.5(5) . . . . ?
B23 Ru4 C43 C48 36.1(4) . . . . ?
B24 Ru4 C43 C48 -12.8(4) . . . . ?
C45 Ru4 C43 C48 159.2(4) . . . . ?
Ru3 Ru4 C43 C48 -62.1(4) . . . . ?
C42 C43 C44 C45 -1.0(4) . . . . ?
C48 C43 C44 C45 175.1(4) . . . . ?
Ru4 C43 C44 C45 -63.1(3) . . . . ?
C42 C43 C44 C49 -174.3(4) . . . . ?
C48 C43 C44 C49 1.8(6) . . . . ?
Ru4 C43 C44 C49 123.6(4) . . . . ?
C42 C43 C44 Ru4 62.1(3) . . . . ?
C48 C43 C44 Ru4 -121.8(4) . . . . ?
B22 Ru4 C44 C45 -99.2(3) . . . . ?
C41 Ru4 C44 C45 36.7(2) . . . . ?
C42 Ru4 C44 C45 79.3(3) . . . . ?
C43 Ru4 C44 C45 116.7(3) . . . . ?
B23 Ru4 C44 C45 -145.1(3) . . . . ?
B24 Ru4 C44 C45 175.8(3) . . . . ?
S2 Ru4 C44 C45 -65.3(3) . . . . ?
B22 Ru4 C44 C43 144.1(2) . . . . ?
C41 Ru4 C44 C43 -80.0(3) . . . . ?
C42 Ru4 C44 C43 -37.4(2) . . . . ?
B23 Ru4 C44 C43 98.2(3) . . . . ?
B24 Ru4 C44 C43 59.1(3) . . . . ?
C45 Ru4 C44 C43 -116.7(3) . . . . ?
S2 Ru4 C44 C43 178.03(18) . . . . ?
B22 Ru4 C44 C49 23.3(4) . . . . ?
C41 Ru4 C44 C49 159.2(4) . . . . ?
C42 Ru4 C44 C49 -158.2(4) . . . . ?
C43 Ru4 C44 C49 -120.8(5) . . . . ?
B23 Ru4 C44 C49 -22.6(4) . . . . ?
B24 Ru4 C44 C49 -61.7(4) . . . . ?
C45 Ru4 C44 C49 122.5(5) . . . . ?
S2 Ru4 C44 C49 57.2(4) . . . . ?
C42 C41 C45 C44 -1.5(4) . . . . ?
C46 C41 C45 C44 -174.8(4) . . . . ?
Ru4 C41 C45 C44 61.0(3) . . . . ?
C42 C41 C45 C50 175.1(4) . . . . ?
C46 C41 C45 C50 1.7(6) . . . . ?
Ru4 C41 C45 C50 -122.4(4) . . . . ?
C42 C41 C45 Ru4 -62.5(3) . . . . ?
C46 C41 C45 Ru4 124.2(4) . . . . ?
C43 C44 C45 C41 1.5(4) . . . . ?
C49 C44 C45 C41 174.8(4) . . . . ?
Ru4 C44 C45 C41 -61.1(3) . . . . ?
C43 C44 C45 C50 -175.0(4) . . . . ?
C49 C44 C45 C50 -1.8(6) . . . . ?
Ru4 C44 C45 C50 122.4(4) . . . . ?
C43 C44 C45 Ru4 62.6(3) . . . . ?
C49 C44 C45 Ru4 -124.2(4) . . . . ?
B22 Ru4 C45 C41 -154.1(2) . . . . ?
C42 Ru4 C45 C41 37.9(2) . . . . ?
C44 Ru4 C45 C41 118.5(3) . . . . ?
C43 Ru4 C45 C41 80.4(3) . . . . ?
B23 Ru4 C45 C41 161.2(2) . . . . ?
B24 Ru4 C45 C41 107.1(6) . . . . ?
S2 Ru4 C45 C41 -105.3(2) . . . . ?
Ru3 Ru4 C45 C41 -49.5(3) . . . . ?
B22 Ru4 C45 C44 87.4(3) . . . . ?
C41 Ru4 C45 C44 -118.5(3) . . . . ?
C42 Ru4 C45 C44 -80.5(3) . . . . ?
C43 Ru4 C45 C44 -38.1(2) . . . . ?
B23 Ru4 C45 C44 42.8(3) . . . . ?
B24 Ru4 C45 C44 -11.3(7) . . . . ?
S2 Ru4 C45 C44 136.2(2) . . . . ?
Ru3 Ru4 C45 C44 -167.97(18) . . . . ?
B22 Ru4 C45 C50 -33.6(4) . . . . ?
C41 Ru4 C45 C50 120.5(5) . . . . ?
C42 Ru4 C45 C50 158.4(4) . . . . ?
C44 Ru4 C45 C50 -121.1(5) . . . . ?
C43 Ru4 C45 C50 -159.1(4) . . . . ?
B23 Ru4 C45 C50 -78.3(4) . . . . ?
B24 Ru4 C45 C50 -132.4(6) . . . . ?
S2 Ru4 C45 C50 15.2(4) . . . . ?
Ru3 Ru4 C45 C50 71.0(4) . . . . ?


#----------------------------------------------------------------------------#
# END OF CIF FILE FOR SGG1                                                   #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# 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_iitm122a
_database_code_depnum_ccdc_archive 'CCDC 1031975'
_audit_update_record             
;
2015-02-07 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        'compound 3'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H34 O9 Re2 Ru2 S2'
_chemical_formula_weight         1177.23

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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.4115(3)
_cell_length_b                   15.6418(4)
_cell_length_c                   18.9999(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.573(2)
_cell_angle_gamma                90
_cell_volume                     3637.24(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11347
_cell_measurement_theta_min      3.32
_cell_measurement_theta_max      31.32

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.150
_exptl_crystal_F_000             2224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    7.610
_shelx_estimated_absorpt_T_min   0.395
_shelx_estimated_absorpt_T_max   0.517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_reflns_number            31178
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.091
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6395
_reflns_number_gt                5315
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2012)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0758P)²+10.8194P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6395
_refine_ls_number_parameters     423
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1443
_refine_ls_wR_factor_gt          0.1330
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7038(8) 0.0736(7) 0.2204(6) 0.046(2) Uani 1 1 d . . . . .
C2 C 0.6850(8) 0.0754(7) 0.2926(6) 0.052(3) Uani 1 1 d . . . . .
C3 C 0.7603(8) 0.0215(7) 0.3357(6) 0.049(3) Uani 1 1 d . . . . .
C4 C 0.8271(8) -0.0196(7) 0.2890(7) 0.051(3) Uani 1 1 d . . . . .
C5 C 0.7893(8) 0.0116(7) 0.2177(5) 0.044(2) Uani 1 1 d . . . . .
C6 C 0.6408(9) 0.1168(9) 0.1583(7) 0.069(4) Uani 1 1 d . . . . .
H6A H 0.5773 0.0834 0.1402 0.104 Uiso 1 1 calc R U . . .
H6B H 0.6853 0.1230 0.1218 0.104 Uiso 1 1 calc R U . . .
H6C H 0.6186 0.1722 0.1721 0.104 Uiso 1 1 calc R U . . .
C7 C 0.5943(10) 0.1266(9) 0.3170(8) 0.071(4) Uani 1 1 d . . . . .
H7A H 0.5254 0.0994 0.3006 0.106 Uiso 1 1 calc R U . . .
H7B H 0.5935 0.1834 0.2976 0.106 Uiso 1 1 calc R U . . .
H7C H 0.6067 0.1296 0.3682 0.106 Uiso 1 1 calc R U . . .
C8 C 0.7665(11) -0.0003(9) 0.4134(7) 0.072(4) Uani 1 1 d . . . . .
H8A H 0.7318 0.0440 0.4366 0.108 Uiso 1 1 calc R U . . .
H8B H 0.8416 -0.0051 0.4355 0.108 Uiso 1 1 calc R U . . .
H8C H 0.7299 -0.0536 0.4177 0.108 Uiso 1 1 calc R U . . .
C9 C 0.9072(9) -0.0883(8) 0.3085(7) 0.061(3) Uani 1 1 d . . . . .
H9A H 0.8717 -0.1427 0.3001 0.091 Uiso 1 1 calc R U . . .
H9B H 0.9382 -0.0834 0.3581 0.091 Uiso 1 1 calc R U . . .
H9C H 0.9642 -0.0837 0.2802 0.091 Uiso 1 1 calc R U . . .
C10 C 0.8320(9) -0.0187(8) 0.1525(6) 0.056(3) Uani 1 1 d . . . . .
H10A H 0.9073 -0.0349 0.1655 0.084 Uiso 1 1 calc R U . . .
H10B H 0.8258 0.0265 0.1179 0.084 Uiso 1 1 calc R U . . .
H10C H 0.7902 -0.0671 0.1325 0.084 Uiso 1 1 calc R U . . .
C11 C 1.2515(11) 0.2388(10) 0.1202(6) 0.067(3) Uani 1 1 d . U . . .
C12 C 1.1739(12) 0.3077(9) 0.1088(6) 0.067(2) Uani 1 1 d . U . . .
C13 C 1.0779(12) 0.2716(10) 0.0748(7) 0.070(3) Uani 1 1 d . U . . .
C14 C 1.0924(11) 0.1868(9) 0.0636(6) 0.065(2) Uani 1 1 d . U . . .
C15 C 1.1984(11) 0.1662(10) 0.0908(6) 0.067(3) Uani 1 1 d . U . . .
C16 C 1.3737(15) 0.2486(19) 0.1477(11) 0.148(7) Uani 1 1 d . U . . .
H16A H 1.4111 0.1975 0.1375 0.222 Uiso 1 1 calc R U . . .
H16B H 1.3853 0.2579 0.1984 0.222 Uiso 1 1 calc R U . . .
H16C H 1.4015 0.2964 0.1246 0.222 Uiso 1 1 calc R U . . .
C17 C 1.203(2) 0.3992(12) 0.1266(10) 0.132(6) Uani 1 1 d . U . . .
H17A H 1.1382 0.4336 0.1186 0.197 Uiso 1 1 calc R U . . .
H17B H 1.2532 0.4191 0.0967 0.197 Uiso 1 1 calc R U . . .
H17C H 1.2368 0.4033 0.1757 0.197 Uiso 1 1 calc R U . . .
C18 C 0.9739(16) 0.3203(16) 0.0459(10) 0.131(6) Uani 1 1 d . U . . .
H18A H 0.9789 0.3425 -0.0006 0.196 Uiso 1 1 calc R U . . .
H18B H 0.9649 0.3667 0.0774 0.196 Uiso 1 1 calc R U . . .
H18C H 0.9124 0.2824 0.0425 0.196 Uiso 1 1 calc R U . . .
C19 C 1.0143(17) 0.1286(15) 0.0209(10) 0.135(7) Uani 1 1 d . U . . .
H19A H 1.0138 0.1391 -0.0289 0.202 Uiso 1 1 calc R U . . .
H19B H 0.9425 0.1382 0.0319 0.202 Uiso 1 1 calc R U . . .
H19C H 1.0356 0.0705 0.0319 0.202 Uiso 1 1 calc R U . . .
C20 C 1.253(2) 0.0828(14) 0.0814(12) 0.143(7) Uani 1 1 d . U . . .
H20A H 1.2189 0.0386 0.1052 0.214 Uiso 1 1 calc R U . . .
H20B H 1.3288 0.0865 0.1015 0.214 Uiso 1 1 calc R U . . .
H20C H 1.2451 0.0696 0.0315 0.214 Uiso 1 1 calc R U . . .
C21 C 0.8749(8) 0.2917(7) 0.2073(6) 0.048(3) Uani 1 1 d . . . . .
H21A H 0.9319 0.3343 0.2185 0.058 Uiso 1 1 calc R U . . .
H21B H 0.8228 0.3107 0.1665 0.058 Uiso 1 1 calc R U . . .
C22 C 0.9855(9) 0.1022(7) 0.3524(6) 0.049(3) Uani 1 1 d . . . . .
C23 C 0.8220(12) 0.2265(10) 0.4389(7) 0.074(4) Uani 1 1 d . . . . .
C24 C 1.1615(10) 0.1042(8) 0.2282(6) 0.057(3) Uani 1 1 d . . . . .
C25 C 0.9472(11) 0.3659(10) 0.4264(8) 0.072(4) Uani 1 1 d . . . . .
C26 C 1.0438(11) 0.2147(8) 0.4740(7) 0.064(3) Uani 1 1 d . . . . .
C27 C 1.1018(10) 0.4141(8) 0.2995(6) 0.056(3) Uani 1 1 d . . . . .
C28 C 1.2024(9) 0.3518(9) 0.4325(6) 0.061(3) Uani 1 1 d . . . . .
C29 C 1.3209(12) 0.3417(8) 0.3223(7) 0.067(3) Uani 1 1 d . . . . .
C30 C 1.2425(10) 0.1939(9) 0.3708(7) 0.064(3) Uani 1 1 d . . . . .
O1 O 1.1892(10) 0.0387(6) 0.2509(6) 0.101(4) Uani 1 1 d . . . . .
O2 O 1.0558(7) 0.0621(5) 0.3822(5) 0.070(2) Uani 1 1 d . . . . .
O3 O 0.7464(10) 0.2127(9) 0.4643(6) 0.114(5) Uani 1 1 d . . . . .
O4 O 0.9465(10) 0.4343(7) 0.4480(7) 0.106(4) Uani 1 1 d . . . . .
O5 O 1.1051(11) 0.1932(7) 0.5247(5) 0.101(4) Uani 1 1 d . . . . .
O6 O 1.0627(10) 0.4736(6) 0.2803(7) 0.101(4) Uani 1 1 d . . . . .
O7 O 1.2199(8) 0.3812(7) 0.4888(5) 0.087(3) Uani 1 1 d . . . . .
O8 O 1.4050(8) 0.3631(8) 0.3166(6) 0.099(4) Uani 1 1 d . . . . .
O9 O 1.2865(9) 0.1334(7) 0.3937(7) 0.112(4) Uani 1 1 d . . . . .
S1 S 0.8079(2) 0.27027(18) 0.28407(15) 0.0476(6) Uani 1 1 d . . . . .
S3 S 0.93236(19) 0.18671(17) 0.19070(13) 0.0410(6) Uani 1 1 d . . . . .
Ru1 Ru 1.11969(6) 0.20566(5) 0.17924(4) 0.0350(2) Uani 1 1 d D . . . .
Ru2 Ru 0.85384(6) 0.12276(5) 0.28645(4) 0.0377(2) Uani 1 1 d . . . . .
Re2 Re 0.94323(4) 0.25120(3) 0.39150(2) 0.04557(16) Uani 1 1 d D . . . .
Re3 Re 1.17518(3) 0.30542(3) 0.33658(2) 0.04186(15) Uani 1 1 d D . . . .
H13 H 1.147(11) 0.299(2) 0.2386(11) 0.08(3) Uiso 1 1 d D . . . .
H23 H 1.087(6) 0.221(8) 0.375(6) 0.08(3) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.428(15) . ?
C1 C5 1.445(15) . ?
C1 C6 1.468(16) . ?
C1 Ru2 2.203(10) . ?
C2 C3 1.414(16) . ?
C2 C7 1.516(15) . ?
C2 Ru2 2.244(10) . ?
C3 C4 1.462(15) . ?
C3 C8 1.504(16) . ?
C3 Ru2 2.258(10) . ?
C4 C5 1.442(16) . ?
C4 C9 1.469(16) . ?
C4 Ru2 2.254(10) . ?
C5 C10 1.503(14) . ?
C5 Ru2 2.241(10) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C15 1.384(19) . ?
C11 C12 1.439(19) . ?
C11 C16 1.53(2) . ?
C11 Ru1 2.194(12) . ?
C12 C13 1.378(19) . ?
C12 C17 1.50(2) . ?
C12 Ru1 2.257(11) . ?
C13 C14 1.360(19) . ?
C13 C18 1.52(2) . ?
C13 Ru1 2.221(12) . ?
C14 C15 1.369(19) . ?
C14 C19 1.47(2) . ?
C14 Ru1 2.187(12) . ?
C15 C20 1.49(2) . ?
C15 Ru1 2.170(12) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 S1 1.826(11) . ?
C21 S3 1.838(11) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 O2 1.146(13) . ?
C22 Ru2 1.913(11) . ?
C22 Re2 2.527(11) . ?
C23 O3 1.145(16) . ?
C23 Re2 1.917(14) . ?
C24 O1 1.142(14) . ?
C24 Ru1 1.868(12) . ?
C25 O4 1.146(16) . ?
C25 Re2 1.911(15) . ?
C26 O5 1.172(16) . ?
C26 Re2 1.921(15) . ?
C27 O6 1.084(14) . ?
C27 Re3 2.001(12) . ?
C28 O7 1.152(14) . ?
C28 Re3 1.938(12) . ?
C29 O8 1.118(15) . ?
C29 Re3 1.957(14) . ?
C30 O9 1.142(16) . ?
C30 Re3 1.996(15) . ?
S1 Ru2 2.375(3) . ?
S1 Re2 2.437(3) . ?
S3 Ru1 2.389(2) . ?
S3 Ru2 2.419(3) . ?
Ru1 H13 1.85(2) . ?
Ru2 Re2 2.9179(9) . ?
Re2 H23 1.92(7) . ?
Re3 H13 1.84(2) . ?
Re3 H23 1.92(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 106.6(9) . . ?
C2 C1 C6 127.8(10) . . ?
C5 C1 C6 125.2(10) . . ?
C2 C1 Ru2 72.8(6) . . ?
C5 C1 Ru2 72.4(5) . . ?
C6 C1 Ru2 125.7(8) . . ?
C3 C2 C1 110.3(9) . . ?
C3 C2 C7 126.2(11) . . ?
C1 C2 C7 123.5(11) . . ?
C3 C2 Ru2 72.2(5) . . ?
C1 C2 Ru2 69.7(6) . . ?
C7 C2 Ru2 126.0(8) . . ?
C2 C3 C4 107.3(10) . . ?
C2 C3 C8 128.7(11) . . ?
C4 C3 C8 123.7(11) . . ?
C2 C3 Ru2 71.2(6) . . ?
C4 C3 Ru2 70.9(5) . . ?
C8 C3 Ru2 128.3(8) . . ?
C5 C4 C3 107.0(9) . . ?
C5 C4 C9 125.9(11) . . ?
C3 C4 C9 126.6(11) . . ?
C5 C4 Ru2 70.8(6) . . ?
C3 C4 Ru2 71.2(6) . . ?
C9 C4 Ru2 129.2(7) . . ?
C4 C5 C1 108.7(9) . . ?
C4 C5 C10 124.2(10) . . ?
C1 C5 C10 127.1(10) . . ?
C4 C5 Ru2 71.8(6) . . ?
C1 C5 Ru2 69.6(6) . . ?
C10 C5 Ru2 125.7(7) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 107.0(12) . . ?
C15 C11 C16 126.8(17) . . ?
C12 C11 C16 125.4(16) . . ?
C15 C11 Ru1 70.6(7) . . ?
C12 C11 Ru1 73.5(7) . . ?
C16 C11 Ru1 129.1(10) . . ?
C13 C12 C11 105.6(13) . . ?
C13 C12 C17 130.9(16) . . ?
C11 C12 C17 123.3(15) . . ?
C13 C12 Ru1 70.6(7) . . ?
C11 C12 Ru1 68.8(7) . . ?
C17 C12 Ru1 128.7(10) . . ?
C14 C13 C12 110.3(14) . . ?
C14 C13 C18 124.0(16) . . ?
C12 C13 C18 125.4(16) . . ?
C14 C13 Ru1 70.7(7) . . ?
C12 C13 Ru1 73.5(7) . . ?
C18 C13 Ru1 127.8(10) . . ?
C13 C14 C15 108.3(13) . . ?
C13 C14 C19 126.7(16) . . ?
C15 C14 C19 124.4(16) . . ?
C13 C14 Ru1 73.4(8) . . ?
C15 C14 Ru1 71.0(7) . . ?
C19 C14 Ru1 128.0(10) . . ?
C14 C15 C11 108.8(14) . . ?
C14 C15 C20 125.8(16) . . ?
C11 C15 C20 124.9(16) . . ?
C14 C15 Ru1 72.4(7) . . ?
C11 C15 Ru1 72.5(7) . . ?
C20 C15 Ru1 127.7(11) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
S1 C21 S3 102.4(6) . . ?
S1 C21 H21A 111.3 . . ?
S3 C21 H21A 111.3 . . ?
S1 C21 H21B 111.3 . . ?
S3 C21 H21B 111.3 . . ?
H21A C21 H21B 109.2 . . ?
O2 C22 Ru2 155.9(10) . . ?
O2 C22 Re2 122.6(8) . . ?
Ru2 C22 Re2 80.9(4) . . ?
O3 C23 Re2 176.8(14) . . ?
O1 C24 Ru1 172.3(11) . . ?
O4 C25 Re2 177.9(14) . . ?
O5 C26 Re2 179.3(13) . . ?
O6 C27 Re3 179.0(12) . . ?
O7 C28 Re3 178.3(12) . . ?
O8 C29 Re3 177.6(12) . . ?
O9 C30 Re3 175.0(12) . . ?
C21 S1 Ru2 93.0(4) . . ?
C21 S1 Re2 110.4(4) . . ?
Ru2 S1 Re2 74.64(8) . . ?
C21 S3 Ru1 108.4(3) . . ?
C21 S3 Ru2 91.4(4) . . ?
Ru1 S3 Ru2 129.77(11) . . ?
C24 Ru1 C15 91.2(5) . . ?
C24 Ru1 C14 111.7(5) . . ?
C15 Ru1 C14 36.6(5) . . ?
C24 Ru1 C11 106.6(5) . . ?
C15 Ru1 C11 37.0(5) . . ?
C14 Ru1 C11 61.5(5) . . ?
C24 Ru1 C13 147.5(5) . . ?
C15 Ru1 C13 60.5(5) . . ?
C14 Ru1 C13 35.9(5) . . ?
C11 Ru1 C13 61.1(5) . . ?
C24 Ru1 C12 144.1(5) . . ?
C15 Ru1 C12 61.6(5) . . ?
C14 Ru1 C12 60.7(5) . . ?
C11 Ru1 C12 37.7(5) . . ?
C13 Ru1 C12 35.8(5) . . ?
C24 Ru1 S3 92.5(4) . . ?
C15 Ru1 S3 127.3(4) . . ?
C14 Ru1 S3 94.8(4) . . ?
C11 Ru1 S3 153.6(4) . . ?
C13 Ru1 S3 93.0(4) . . ?
C12 Ru1 S3 122.2(4) . . ?
C24 Ru1 H13 111.2(16) . . ?
C15 Ru1 H13 130(3) . . ?
C14 Ru1 H13 134.6(11) . . ?
C11 Ru1 H13 93(3) . . ?
C13 Ru1 H13 99.8(11) . . ?
C12 Ru1 H13 75.9(17) . . ?
S3 Ru1 H13 97(4) . . ?
C22 Ru2 C1 149.7(4) . . ?
C22 Ru2 C5 115.8(4) . . ?
C1 Ru2 C5 37.9(4) . . ?
C22 Ru2 C2 127.9(4) . . ?
C1 Ru2 C2 37.4(4) . . ?
C5 Ru2 C2 61.8(4) . . ?
C22 Ru2 C4 86.2(4) . . ?
C1 Ru2 C4 63.5(4) . . ?
C5 Ru2 C4 37.4(4) . . ?
C2 Ru2 C4 62.0(4) . . ?
C22 Ru2 C3 93.0(4) . . ?
C1 Ru2 C3 63.1(4) . . ?
C5 Ru2 C3 62.5(4) . . ?
C2 Ru2 C3 36.6(4) . . ?
C4 Ru2 C3 37.8(4) . . ?
C22 Ru2 S1 110.6(3) . . ?
C1 Ru2 S1 98.6(3) . . ?
C5 Ru2 S1 132.9(3) . . ?
C2 Ru2 S1 95.6(3) . . ?
C4 Ru2 S1 157.6(3) . . ?
C3 Ru2 S1 123.4(3) . . ?
C22 Ru2 S3 98.9(3) . . ?
C1 Ru2 S3 97.1(3) . . ?
C5 Ru2 S3 91.9(3) . . ?
C2 Ru2 S3 132.2(3) . . ?
C4 Ru2 S3 120.3(3) . . ?
C3 Ru2 S3 154.4(3) . . ?
S1 Ru2 S3 73.12(9) . . ?
C22 Ru2 Re2 58.8(3) . . ?
C1 Ru2 Re2 145.0(3) . . ?
C5 Ru2 Re2 172.4(3) . . ?
C2 Ru2 Re2 116.4(3) . . ?
C4 Ru2 Re2 134.9(3) . . ?
C3 Ru2 Re2 111.3(3) . . ?
S1 Ru2 Re2 53.63(7) . . ?
S3 Ru2 Re2 94.29(6) . . ?
C25 Re2 C23 90.2(6) . . ?
C25 Re2 C26 91.2(6) . . ?
C23 Re2 C26 90.6(6) . . ?
C25 Re2 S1 98.6(4) . . ?
C23 Re2 S1 86.1(4) . . ?
C26 Re2 S1 169.7(4) . . ?
C25 Re2 C22 166.7(5) . . ?
C23 Re2 C22 99.8(5) . . ?
C26 Re2 C22 80.1(5) . . ?
S1 Re2 C22 90.8(3) . . ?
C25 Re2 Ru2 150.3(4) . . ?
C23 Re2 Ru2 86.8(4) . . ?
C26 Re2 Ru2 118.4(4) . . ?
S1 Re2 Ru2 51.72(7) . . ?
C22 Re2 Ru2 40.3(3) . . ?
C25 Re2 H23 108(4) . . ?
C23 Re2 H23 149(3) . . ?
C26 Re2 H23 65(4) . . ?
S1 Re2 H23 115(4) . . ?
C22 Re2 H23 59(4) . . ?
Ru2 Re2 H23 89(4) . . ?
C28 Re3 C29 90.0(5) . . ?
C28 Re3 C30 91.3(6) . . ?
C29 Re3 C30 87.3(5) . . ?
C28 Re3 C27 90.6(5) . . ?
C29 Re3 C27 94.7(5) . . ?
C30 Re3 C27 177.3(5) . . ?
C28 Re3 H13 161.0(11) . . ?
C29 Re3 H13 84(4) . . ?
C30 Re3 H13 106(2) . . ?
C27 Re3 H13 72(2) . . ?
C28 Re3 H23 86(4) . . ?
C29 Re3 H23 148(3) . . ?
C30 Re3 H23 61(3) . . ?
C27 Re3 H23 117(3) . . ?
H13 Re3 H23 109(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 4.1(11) . . . . ?
C6 C1 C2 C3 176.7(10) . . . . ?
Ru2 C1 C2 C3 -61.0(7) . . . . ?
C5 C1 C2 C7 -174.4(10) . . . . ?
C6 C1 C2 C7 -1.8(18) . . . . ?
Ru2 C1 C2 C7 120.5(11) . . . . ?
C5 C1 C2 Ru2 65.1(6) . . . . ?
C6 C1 C2 Ru2 -122.3(12) . . . . ?
C1 C2 C3 C4 -2.6(11) . . . . ?
C7 C2 C3 C4 175.8(10) . . . . ?
Ru2 C2 C3 C4 -62.1(6) . . . . ?
C1 C2 C3 C8 -176.0(11) . . . . ?
C7 C2 C3 C8 2.4(18) . . . . ?
Ru2 C2 C3 C8 124.5(12) . . . . ?
C1 C2 C3 Ru2 59.5(7) . . . . ?
C7 C2 C3 Ru2 -122.0(11) . . . . ?
C2 C3 C4 C5 0.1(11) . . . . ?
C8 C3 C4 C5 173.9(10) . . . . ?
Ru2 C3 C4 C5 -62.2(6) . . . . ?
C2 C3 C4 C9 -172.3(10) . . . . ?
C8 C3 C4 C9 1.5(16) . . . . ?
Ru2 C3 C4 C9 125.4(10) . . . . ?
C2 C3 C4 Ru2 62.3(7) . . . . ?
C8 C3 C4 Ru2 -123.9(10) . . . . ?
C3 C4 C5 C1 2.4(10) . . . . ?
C9 C4 C5 C1 174.8(9) . . . . ?
Ru2 C4 C5 C1 -60.1(7) . . . . ?
C3 C4 C5 C10 -176.2(9) . . . . ?
C9 C4 C5 C10 -3.8(15) . . . . ?
Ru2 C4 C5 C10 121.3(10) . . . . ?
C3 C4 C5 Ru2 62.5(6) . . . . ?
C9 C4 C5 Ru2 -125.1(10) . . . . ?
C2 C1 C5 C4 -3.9(11) . . . . ?
C6 C1 C5 C4 -176.8(10) . . . . ?
Ru2 C1 C5 C4 61.4(7) . . . . ?
C2 C1 C5 C10 174.7(10) . . . . ?
C6 C1 C5 C10 1.8(17) . . . . ?
Ru2 C1 C5 C10 -120.0(10) . . . . ?
C2 C1 C5 Ru2 -65.3(7) . . . . ?
C6 C1 C5 Ru2 121.8(11) . . . . ?
C15 C11 C12 C13 1.6(13) . . . . ?
C16 C11 C12 C13 171.8(13) . . . . ?
Ru1 C11 C12 C13 -61.5(8) . . . . ?
C15 C11 C12 C17 -173.7(12) . . . . ?
C16 C11 C12 C17 -3(2) . . . . ?
Ru1 C11 C12 C17 123.2(12) . . . . ?
C15 C11 C12 Ru1 63.1(8) . . . . ?
C16 C11 C12 Ru1 -126.7(14) . . . . ?
C11 C12 C13 C14 -1.2(13) . . . . ?
C17 C12 C13 C14 173.5(14) . . . . ?
Ru1 C12 C13 C14 -61.5(9) . . . . ?
C11 C12 C13 C18 -174.7(13) . . . . ?
C17 C12 C13 C18 0(2) . . . . ?
Ru1 C12 C13 C18 125.1(14) . . . . ?
C11 C12 C13 Ru1 60.3(8) . . . . ?
C17 C12 C13 Ru1 -125.0(15) . . . . ?
C12 C13 C14 C15 0.4(14) . . . . ?
C18 C13 C14 C15 174.0(13) . . . . ?
Ru1 C13 C14 C15 -62.8(8) . . . . ?
C12 C13 C14 C19 -171.4(13) . . . . ?
C18 C13 C14 C19 2(2) . . . . ?
Ru1 C13 C14 C19 125.3(14) . . . . ?
C12 C13 C14 Ru1 63.2(9) . . . . ?
C18 C13 C14 Ru1 -123.2(14) . . . . ?
C13 C14 C15 C11 0.6(14) . . . . ?
C19 C14 C15 C11 172.7(13) . . . . ?
Ru1 C14 C15 C11 -63.8(8) . . . . ?
C13 C14 C15 C20 -171.5(14) . . . . ?
C19 C14 C15 C20 1(2) . . . . ?
Ru1 C14 C15 C20 124.1(15) . . . . ?
C13 C14 C15 Ru1 64.4(9) . . . . ?
C19 C14 C15 Ru1 -123.6(14) . . . . ?
C12 C11 C15 C14 -1.4(13) . . . . ?
C16 C11 C15 C14 -171.4(13) . . . . ?
Ru1 C11 C15 C14 63.7(8) . . . . ?
C12 C11 C15 C20 170.8(13) . . . . ?
C16 C11 C15 C20 1(2) . . . . ?
Ru1 C11 C15 C20 -124.1(14) . . . . ?
C12 C11 C15 Ru1 -65.0(8) . . . . ?
C16 C11 C15 Ru1 124.9(14) . . . . ?
S3 C21 S1 Ru2 -2.1(5) . . . . ?
S3 C21 S1 Re2 72.6(5) . . . . ?
S1 C21 S3 Ru1 -130.9(4) . . . . ?
S1 C21 S3 Ru2 2.1(4) . . . . ?

_refine_diff_density_max         2.948
_refine_diff_density_min         -1.353
_refine_diff_density_rms         0.210

_shelxl_version_number           2012-9

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1031976'
_audit_update_record             
;
2014-10-31 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C25 H32 O4 Re Ru2 S2) . 0.5(C H2 Cl2)'
_chemical_formula_sum            'C25.50 H33 Cl O4 Re Ru2 S2'
_chemical_formula_weight         891.43

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.489(3)
_cell_length_b                   18.360(4)
_cell_length_c                   19.101(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5783(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3522
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      26.2

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.048
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3440
_exptl_absorpt_coefficient_mu    5.474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_T_max  0.671
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            31101
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         24.99
_reflns_number_total             5076
_reflns_number_gt                3582
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0320P)²+88.4378P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5076
_refine_ls_number_parameters     345
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1242
_refine_ls_wR_factor_gt          0.1031
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5619(8) 0.8763(7) 0.5978(7) 0.044(3) Uani 1 1 d . . .
H1A H 0.5878 0.9188 0.5762 0.066 Uiso 1 1 calc R . .
H1B H 0.5394 0.8449 0.5612 0.066 Uiso 1 1 calc R . .
H1C H 0.6022 0.8491 0.6249 0.066 Uiso 1 1 calc R . .
C2 C 0.4949(6) 0.9013(5) 0.6455(6) 0.026(3) Uani 1 1 d . . .
C3 C 0.5019(6) 0.9136(6) 0.7182(6) 0.027(3) Uani 1 1 d . . .
C4 C 0.4258(6) 0.9434(6) 0.7425(6) 0.024(2) Uani 1 1 d . . .
C5 C 0.3715(7) 0.9472(6) 0.6835(6) 0.025(3) Uani 1 1 d . . .
C6 C 0.4128(6) 0.9208(5) 0.6229(5) 0.021(2) Uani 1 1 d . . .
C7 C 0.5769(7) 0.9065(6) 0.7625(7) 0.035(3) Uani 1 1 d . . .
H7A H 0.6154 0.8735 0.7395 0.052 Uiso 1 1 calc R . .
H7B H 0.5622 0.8868 0.8085 0.052 Uiso 1 1 calc R . .
H7C H 0.6020 0.9545 0.7684 0.052 Uiso 1 1 calc R . .
C8 C 0.4104(7) 0.9760(6) 0.8131(6) 0.031(3) Uani 1 1 d . . .
H8A H 0.4504 0.9574 0.8466 0.047 Uiso 1 1 calc R . .
H8B H 0.3558 0.9628 0.8289 0.047 Uiso 1 1 calc R . .
H8C H 0.4149 1.0291 0.8102 0.047 Uiso 1 1 calc R . .
C9 C 0.2891(6) 0.9820(6) 0.6861(6) 0.028(3) Uani 1 1 d . . .
H9A H 0.2951 1.0348 0.6915 0.043 Uiso 1 1 calc R . .
H9B H 0.2586 0.9625 0.7260 0.043 Uiso 1 1 calc R . .
H9C H 0.2598 0.9715 0.6427 0.043 Uiso 1 1 calc R . .
C10 C 0.3828(8) 0.9221(7) 0.5497(6) 0.038(3) Uani 1 1 d . . .
H10A H 0.3234 0.9205 0.5496 0.057 Uiso 1 1 calc R . .
H10B H 0.4040 0.8798 0.5244 0.057 Uiso 1 1 calc R . .
H10C H 0.4012 0.9669 0.5267 0.057 Uiso 1 1 calc R . .
C11 C 0.4927(8) 0.5928(6) 0.8645(7) 0.039(3) Uani 1 1 d . . .
H11A H 0.5393 0.6153 0.8410 0.058 Uiso 1 1 calc R . .
H11B H 0.4701 0.5545 0.8346 0.058 Uiso 1 1 calc R . .
H11C H 0.5103 0.5716 0.9091 0.058 Uiso 1 1 calc R . .
C12 C 0.4294(6) 0.6494(6) 0.8779(5) 0.023(2) Uani 1 1 d . . .
C13 C 0.4451(6) 0.7232(6) 0.8977(5) 0.021(2) Uani 1 1 d . . .
C14 C 0.3690(7) 0.7581(6) 0.9111(6) 0.027(3) Uani 1 1 d . . .
C15 C 0.3064(7) 0.7056(6) 0.8978(6) 0.027(3) Uani 1 1 d . . .
C16 C 0.3427(7) 0.6381(6) 0.8776(6) 0.031(3) Uani 1 1 d . . .
C17 C 0.5275(7) 0.7557(6) 0.9096(7) 0.035(3) Uani 1 1 d . . .
H17A H 0.5432 0.7489 0.9586 0.053 Uiso 1 1 calc R . .
H17B H 0.5260 0.8078 0.8987 0.053 Uiso 1 1 calc R . .
H17C H 0.5670 0.7316 0.8791 0.053 Uiso 1 1 calc R . .
C18 C 0.3581(8) 0.8331(7) 0.9407(6) 0.039(3) Uani 1 1 d . . .
H18A H 0.3639 0.8313 0.9917 0.058 Uiso 1 1 calc R . .
H18B H 0.3040 0.8512 0.9287 0.058 Uiso 1 1 calc R . .
H18C H 0.3993 0.8657 0.9211 0.058 Uiso 1 1 calc R . .
C19 C 0.2170(7) 0.7183(9) 0.9123(6) 0.049(4) Uani 1 1 d . . .
H19A H 0.1852 0.6783 0.8924 0.073 Uiso 1 1 calc R . .
H19B H 0.2001 0.7644 0.8910 0.073 Uiso 1 1 calc R . .
H19C H 0.2080 0.7204 0.9630 0.073 Uiso 1 1 calc R . .
C20 C 0.2997(9) 0.5668(7) 0.8645(7) 0.045(3) Uani 1 1 d . . .
H20A H 0.2988 0.5381 0.9077 0.068 Uiso 1 1 calc R . .
H20B H 0.3283 0.5396 0.8279 0.068 Uiso 1 1 calc R . .
H20C H 0.2439 0.5764 0.8493 0.068 Uiso 1 1 calc R . .
C21 C 0.3196(6) 0.8195(6) 0.7739(6) 0.025(2) Uani 1 1 d . . .
C22 C 0.4568(7) 0.6576(6) 0.6451(6) 0.034(3) Uani 1 1 d . . .
H22A H 0.4605 0.6205 0.6077 0.041 Uiso 1 1 calc R . .
H22B H 0.5113 0.6647 0.6658 0.041 Uiso 1 1 calc R . .
C23 C 0.2285(7) 0.8009(7) 0.6262(7) 0.034(3) Uani 1 1 d . . .
C24 C 0.1937(8) 0.6984(7) 0.7264(7) 0.036(3) Uani 1 1 d . . .
C25 C 0.2366(8) 0.6559(7) 0.5966(7) 0.040(3) Uani 1 1 d . . .
O1 O 0.2688(4) 0.8546(4) 0.8009(4) 0.0298(19) Uani 1 1 d . . .
O2 O 0.1940(5) 0.8497(5) 0.6007(5) 0.043(2) Uani 1 1 d . . .
O3 O 0.1391(5) 0.6849(6) 0.7613(5) 0.056(3) Uani 1 1 d . . .
O4 O 0.2041(6) 0.6195(5) 0.5540(5) 0.049(2) Uani 1 1 d . . .
S1 S 0.38437(19) 0.63015(16) 0.71173(16) 0.0324(7) Uani 1 1 d . . .
S2 S 0.41695(18) 0.74353(16) 0.61070(15) 0.0291(7) Uani 1 1 d . . .
Ru1 Ru 0.40673(5) 0.83025(5) 0.70061(5) 0.0207(2) Uani 1 1 d . . .
Ru2 Ru 0.37626(5) 0.72161(5) 0.79827(5) 0.0212(2) Uani 1 1 d . . .
Re1 Re 0.28421(3) 0.71848(2) 0.66510(2) 0.02610(16) Uani 1 1 d . . .
C26 C 0.4334(11) 0.449(2) 0.501(2) 0.091(13) Uani 0.50 1 d PDU A -1
H26A H 0.4255 0.4223 0.4565 0.110 Uiso 0.50 1 calc PR A -1
H26B H 0.4416 0.4132 0.5389 0.110 Uiso 0.50 1 calc PR A -1
Cl1 Cl 0.3476(9) 0.5027(7) 0.5189(8) 0.131(5) Uani 0.50 1 d PDU A -1
Cl2 Cl 0.5198(8) 0.5069(10) 0.4943(10) 0.088(4) Uani 0.50 1 d PDU A -1


_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
C1 C2 1.503(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.412(16) . ?
C2 C6 1.465(15) . ?
C2 Ru1 2.219(10) . ?
C3 C4 1.446(15) . ?
C3 C7 1.504(15) . ?
C3 Ru1 2.217(11) . ?
C4 C5 1.442(15) . ?
C4 C8 1.497(15) . ?
C4 Ru1 2.248(11) . ?
C5 C6 1.426(15) . ?
C5 C9 1.503(14) . ?
C5 Ru1 2.248(11) . ?
C6 C10 1.484(15) . ?
C6 Ru1 2.231(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.495(14) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.431(15) . ?
C12 C16 1.446(15) . ?
C12 Ru2 2.200(10) . ?
C13 C14 1.432(15) . ?
C13 C17 1.500(15) . ?
C13 Ru2 2.213(9) . ?
C14 C15 1.436(16) . ?
C14 C18 1.498(15) . ?
C14 Ru2 2.260(11) . ?
C15 C16 1.428(16) . ?
C15 C19 1.518(15) . ?
C15 Ru2 2.242(10) . ?
C16 C20 1.511(16) . ?
C16 Ru2 2.225(11) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O1 1.176(12) . ?
C21 Ru1 2.015(11) . ?
C21 Ru2 2.079(11) . ?
C22 S1 1.817(12) . ?
C22 S2 1.831(12) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 O2 1.167(14) . ?
C23 Re1 1.920(12) . ?
C24 O3 1.148(14) . ?
C24 Re1 1.932(13) . ?
C25 O4 1.180(15) . ?
C25 Re1 1.911(14) . ?
S1 Ru2 2.360(3) . ?
S1 Re1 2.480(3) . ?
S2 Ru1 2.348(3) . ?
S2 Re1 2.466(3) . ?
Ru1 Ru2 2.7767(13) . ?
Ru1 Re1 2.9585(10) . ?
Ru2 Re1 2.9626(11) . ?
C26 Cl1 1.76(3) . ?
C26 Cl2 1.78(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C6 109.0(9) . . ?
C3 C2 C1 125.7(11) . . ?
C6 C2 C1 125.2(11) . . ?
C3 C2 Ru1 71.4(6) . . ?
C6 C2 Ru1 71.2(5) . . ?
C1 C2 Ru1 126.1(8) . . ?
C2 C3 C4 107.8(9) . . ?
C2 C3 C7 127.4(10) . . ?
C4 C3 C7 124.4(11) . . ?
C2 C3 Ru1 71.5(6) . . ?
C4 C3 Ru1 72.3(6) . . ?
C7 C3 Ru1 127.4(8) . . ?
C5 C4 C3 107.8(10) . . ?
C5 C4 C8 125.5(10) . . ?
C3 C4 C8 126.0(10) . . ?
C5 C4 Ru1 71.3(6) . . ?
C3 C4 Ru1 69.9(6) . . ?
C8 C4 Ru1 131.8(7) . . ?
C6 C5 C4 108.8(9) . . ?
C6 C5 C9 127.1(10) . . ?
C4 C5 C9 123.7(10) . . ?
C6 C5 Ru1 70.8(6) . . ?
C4 C5 Ru1 71.3(6) . . ?
C9 C5 Ru1 129.5(8) . . ?
C5 C6 C2 106.6(9) . . ?
C5 C6 C10 126.9(10) . . ?
C2 C6 C10 126.0(10) . . ?
C5 C6 Ru1 72.1(6) . . ?
C2 C6 Ru1 70.3(6) . . ?
C10 C6 Ru1 128.6(7) . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C16 108.4(9) . . ?
C13 C12 C11 125.3(10) . . ?
C16 C12 C11 126.2(10) . . ?
C13 C12 Ru2 71.6(6) . . ?
C16 C12 Ru2 71.9(6) . . ?
C11 C12 Ru2 125.3(8) . . ?
C12 C13 C14 108.2(9) . . ?
C12 C13 C17 125.4(10) . . ?
C14 C13 C17 126.1(10) . . ?
C12 C13 Ru2 70.6(6) . . ?
C14 C13 Ru2 73.1(6) . . ?
C17 C13 Ru2 126.8(8) . . ?
C13 C14 C15 107.3(9) . . ?
C13 C14 C18 125.6(11) . . ?
C15 C14 C18 126.7(10) . . ?
C13 C14 Ru2 69.6(6) . . ?
C15 C14 Ru2 70.7(6) . . ?
C18 C14 Ru2 129.7(8) . . ?
C16 C15 C14 109.2(10) . . ?
C16 C15 C19 126.1(11) . . ?
C14 C15 C19 124.2(11) . . ?
C16 C15 Ru2 70.7(6) . . ?
C14 C15 Ru2 72.1(6) . . ?
C19 C15 Ru2 129.3(8) . . ?
C15 C16 C12 106.8(10) . . ?
C15 C16 C20 126.9(11) . . ?
C12 C16 C20 126.1(11) . . ?
C15 C16 Ru2 72.0(6) . . ?
C12 C16 Ru2 70.0(6) . . ?
C20 C16 Ru2 127.0(8) . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 Ru1 139.4(9) . . ?
O1 C21 Ru2 134.1(9) . . ?
Ru1 C21 Ru2 85.4(4) . . ?
S1 C22 S2 104.7(6) . . ?
S1 C22 H22A 110.8 . . ?
S2 C22 H22A 110.8 . . ?
S1 C22 H22B 110.8 . . ?
S2 C22 H22B 110.8 . . ?
H22A C22 H22B 108.9 . . ?
O2 C23 Re1 177.9(12) . . ?
O3 C24 Re1 177.8(12) . . ?
O4 C25 Re1 176.8(12) . . ?
C22 S1 Ru2 109.3(4) . . ?
C22 S1 Re1 90.3(4) . . ?
Ru2 S1 Re1 75.44(9) . . ?
C22 S2 Ru1 110.3(4) . . ?
C22 S2 Re1 90.4(4) . . ?
Ru1 S2 Re1 75.79(9) . . ?
C21 Ru1 C3 117.8(4) . . ?
C21 Ru1 C2 148.6(4) . . ?
C3 Ru1 C2 37.1(4) . . ?
C21 Ru1 C6 124.5(4) . . ?
C3 Ru1 C6 63.6(4) . . ?
C2 Ru1 C6 38.4(4) . . ?
C21 Ru1 C5 90.6(4) . . ?
C3 Ru1 C5 63.0(4) . . ?
C2 Ru1 C5 62.5(4) . . ?
C6 Ru1 C5 37.1(4) . . ?
C21 Ru1 C4 86.7(4) . . ?
C3 Ru1 C4 37.8(4) . . ?
C2 Ru1 C4 62.3(4) . . ?
C6 Ru1 C4 62.7(4) . . ?
C5 Ru1 C4 37.4(4) . . ?
C21 Ru1 S2 119.6(3) . . ?
C3 Ru1 S2 121.9(3) . . ?
C2 Ru1 S2 90.2(3) . . ?
C6 Ru1 S2 90.9(3) . . ?
C5 Ru1 S2 124.0(3) . . ?
C4 Ru1 S2 151.3(3) . . ?
C21 Ru1 Ru2 48.3(3) . . ?
C3 Ru1 Ru2 121.5(3) . . ?
C2 Ru1 Ru2 149.3(3) . . ?
C6 Ru1 Ru2 172.0(3) . . ?
C5 Ru1 Ru2 137.5(3) . . ?
C4 Ru1 Ru2 116.7(3) . . ?
S2 Ru1 Ru2 90.98(8) . . ?
C21 Ru1 Re1 66.7(3) . . ?
C3 Ru1 Re1 175.3(3) . . ?
C2 Ru1 Re1 138.3(3) . . ?
C6 Ru1 Re1 113.3(3) . . ?
C5 Ru1 Re1 116.9(3) . . ?
C4 Ru1 Re1 144.9(3) . . ?
S2 Ru1 Re1 53.91(7) . . ?
Ru2 Ru1 Re1 62.11(3) . . ?
C21 Ru2 C12 148.7(4) . . ?
C21 Ru2 C13 114.2(4) . . ?
C12 Ru2 C13 37.8(4) . . ?
C21 Ru2 C16 129.5(4) . . ?
C12 Ru2 C16 38.1(4) . . ?
C13 Ru2 C16 63.4(4) . . ?
C21 Ru2 C15 94.1(4) . . ?
C12 Ru2 C15 62.6(4) . . ?
C13 Ru2 C15 62.5(4) . . ?
C16 Ru2 C15 37.3(4) . . ?
C21 Ru2 C14 86.1(4) . . ?
C12 Ru2 C14 62.7(4) . . ?
C13 Ru2 C14 37.3(4) . . ?
C16 Ru2 C14 62.7(4) . . ?
C15 Ru2 C14 37.2(4) . . ?
C21 Ru2 S1 119.0(3) . . ?
C12 Ru2 S1 91.9(3) . . ?
C13 Ru2 S1 125.6(3) . . ?
C16 Ru2 S1 90.0(3) . . ?
C15 Ru2 S1 122.0(3) . . ?
C14 Ru2 S1 151.9(3) . . ?
C21 Ru2 Ru1 46.3(3) . . ?
C12 Ru2 Ru1 145.6(3) . . ?
C13 Ru2 Ru1 118.3(3) . . ?
C16 Ru2 Ru1 175.7(3) . . ?
C15 Ru2 Ru1 139.2(3) . . ?
C14 Ru2 Ru1 115.9(3) . . ?
S1 Ru2 Ru1 91.74(8) . . ?
C21 Ru2 Re1 66.1(3) . . ?
C12 Ru2 Re1 141.8(3) . . ?
C13 Ru2 Re1 179.7(3) . . ?
C16 Ru2 Re1 116.3(3) . . ?
C15 Ru2 Re1 117.5(3) . . ?
C14 Ru2 Re1 142.9(3) . . ?
S1 Ru2 Re1 54.12(8) . . ?
Ru1 Ru2 Re1 61.96(3) . . ?
C25 Re1 C23 90.7(5) . . ?
C25 Re1 C24 89.0(5) . . ?
C23 Re1 C24 90.9(5) . . ?
C25 Re1 S2 100.9(4) . . ?
C23 Re1 S2 96.6(3) . . ?
C24 Re1 S2 167.5(4) . . ?
C25 Re1 S1 97.2(4) . . ?
C23 Re1 S1 166.7(3) . . ?
C24 Re1 S1 99.9(4) . . ?
S2 Re1 S1 71.47(10) . . ?
C25 Re1 Ru1 148.8(4) . . ?
C23 Re1 Ru1 82.5(3) . . ?
C24 Re1 Ru1 121.4(4) . . ?
S2 Re1 Ru1 50.30(7) . . ?
S1 Re1 Ru1 85.21(7) . . ?
C25 Re1 Ru2 144.1(4) . . ?
C23 Re1 Ru2 124.2(4) . . ?
C24 Re1 Ru2 83.1(4) . . ?
S2 Re1 Ru2 84.46(7) . . ?
S1 Re1 Ru2 50.44(7) . . ?
Ru1 Re1 Ru2 55.93(3) . . ?
Cl1 C26 Cl2 109(2) . . ?
Cl1 C26 H26A 109.9 . . ?
Cl2 C26 H26A 109.9 . . ?
Cl1 C26 H26B 109.9 . . ?
Cl2 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?

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
C6 C2 C3 C4 -2.0(11) . . . . ?
C1 C2 C3 C4 174.8(10) . . . . ?
Ru1 C2 C3 C4 -63.6(7) . . . . ?
C6 C2 C3 C7 -175.0(10) . . . . ?
C1 C2 C3 C7 1.8(18) . . . . ?
Ru1 C2 C3 C7 123.4(11) . . . . ?
C6 C2 C3 Ru1 61.6(7) . . . . ?
C1 C2 C3 Ru1 -121.6(11) . . . . ?
C2 C3 C4 C5 1.6(12) . . . . ?
C7 C3 C4 C5 174.8(10) . . . . ?
Ru1 C3 C4 C5 -61.6(7) . . . . ?
C2 C3 C4 C8 -169.1(10) . . . . ?
C7 C3 C4 C8 4.1(17) . . . . ?
Ru1 C3 C4 C8 127.8(10) . . . . ?
C2 C3 C4 Ru1 63.1(7) . . . . ?
C7 C3 C4 Ru1 -123.6(10) . . . . ?
C3 C4 C5 C6 -0.5(12) . . . . ?
C8 C4 C5 C6 170.3(10) . . . . ?
Ru1 C4 C5 C6 -61.2(7) . . . . ?
C3 C4 C5 C9 -173.8(10) . . . . ?
C8 C4 C5 C9 -3.0(17) . . . . ?
Ru1 C4 C5 C9 125.5(10) . . . . ?
C3 C4 C5 Ru1 60.7(7) . . . . ?
C8 C4 C5 Ru1 -128.5(10) . . . . ?
C4 C5 C6 C2 -0.7(11) . . . . ?
C9 C5 C6 C2 172.3(10) . . . . ?
Ru1 C5 C6 C2 -62.2(7) . . . . ?
C4 C5 C6 C10 -173.2(10) . . . . ?
C9 C5 C6 C10 -0.3(17) . . . . ?
Ru1 C5 C6 C10 125.2(11) . . . . ?
C4 C5 C6 Ru1 61.5(7) . . . . ?
C9 C5 C6 Ru1 -125.5(11) . . . . ?
C3 C2 C6 C5 1.7(11) . . . . ?
C1 C2 C6 C5 -175.1(10) . . . . ?
Ru1 C2 C6 C5 63.4(7) . . . . ?
C3 C2 C6 C10 174.3(10) . . . . ?
C1 C2 C6 C10 -2.5(17) . . . . ?
Ru1 C2 C6 C10 -124.0(10) . . . . ?
C3 C2 C6 Ru1 -61.7(7) . . . . ?
C1 C2 C6 Ru1 121.5(11) . . . . ?
C16 C12 C13 C14 1.0(12) . . . . ?
C11 C12 C13 C14 -175.4(10) . . . . ?
Ru2 C12 C13 C14 63.9(7) . . . . ?
C16 C12 C13 C17 175.2(10) . . . . ?
C11 C12 C13 C17 -1.2(18) . . . . ?
Ru2 C12 C13 C17 -121.9(11) . . . . ?
C16 C12 C13 Ru2 -62.9(8) . . . . ?
C11 C12 C13 Ru2 120.8(11) . . . . ?
C12 C13 C14 C15 -1.3(12) . . . . ?
C17 C13 C14 C15 -175.4(10) . . . . ?
Ru2 C13 C14 C15 61.0(7) . . . . ?
C12 C13 C14 C18 172.9(10) . . . . ?
C17 C13 C14 C18 -1.3(17) . . . . ?
Ru2 C13 C14 C18 -124.9(11) . . . . ?
C12 C13 C14 Ru2 -62.2(7) . . . . ?
C17 C13 C14 Ru2 123.6(11) . . . . ?
C13 C14 C15 C16 1.1(12) . . . . ?
C18 C14 C15 C16 -173.0(11) . . . . ?
Ru2 C14 C15 C16 61.3(8) . . . . ?
C13 C14 C15 C19 173.9(10) . . . . ?
C18 C14 C15 C19 -0.2(17) . . . . ?
Ru2 C14 C15 C19 -125.9(11) . . . . ?
C13 C14 C15 Ru2 -60.2(7) . . . . ?
C18 C14 C15 Ru2 125.7(11) . . . . ?
C14 C15 C16 C12 -0.4(12) . . . . ?
C19 C15 C16 C12 -173.1(10) . . . . ?
Ru2 C15 C16 C12 61.7(7) . . . . ?
C14 C15 C16 C20 174.7(11) . . . . ?
C19 C15 C16 C20 2.0(19) . . . . ?
Ru2 C15 C16 C20 -123.2(12) . . . . ?
C14 C15 C16 Ru2 -62.1(7) . . . . ?
C19 C15 C16 Ru2 125.2(11) . . . . ?
C13 C12 C16 C15 -0.4(12) . . . . ?
C11 C12 C16 C15 176.0(11) . . . . ?
Ru2 C12 C16 C15 -63.0(7) . . . . ?
C13 C12 C16 C20 -175.5(11) . . . . ?
C11 C12 C16 C20 0.8(18) . . . . ?
Ru2 C12 C16 C20 121.8(12) . . . . ?
C13 C12 C16 Ru2 62.7(7) . . . . ?
C11 C12 C16 Ru2 -121.0(11) . . . . ?
S2 C22 S1 Ru2 -59.3(6) . . . . ?
S2 C22 S1 Re1 15.3(5) . . . . ?
S1 C22 S2 Ru1 59.6(6) . . . . ?
S1 C22 S2 Re1 -15.4(5) . . . . ?
O1 C21 Ru1 C3 59.4(14) . . . . ?
Ru2 C21 Ru1 C3 -108.7(4) . . . . ?
O1 C21 Ru1 C2 29.5(18) . . . . ?
Ru2 C21 Ru1 C2 -138.6(7) . . . . ?
O1 C21 Ru1 C6 -16.2(15) . . . . ?
Ru2 C21 Ru1 C6 175.7(3) . . . . ?
O1 C21 Ru1 C5 -0.1(13) . . . . ?
Ru2 C21 Ru1 C5 -168.2(4) . . . . ?
O1 C21 Ru1 C4 37.2(13) . . . . ?
Ru2 C21 Ru1 C4 -130.9(4) . . . . ?
O1 C21 Ru1 S2 -130.5(12) . . . . ?
Ru2 C21 Ru1 S2 61.4(4) . . . . ?
O1 C21 Ru1 Ru2 168.1(15) . . . . ?
O1 C21 Ru1 Re1 -119.3(14) . . . . ?
Ru2 C21 Ru1 Re1 72.6(3) . . . . ?
C2 C3 Ru1 C21 -154.5(6) . . . . ?
C4 C3 Ru1 C21 -38.1(8) . . . . ?
C7 C3 Ru1 C21 82.1(11) . . . . ?
C4 C3 Ru1 C2 116.4(9) . . . . ?
C7 C3 Ru1 C2 -123.4(13) . . . . ?
C2 C3 Ru1 C6 -37.6(6) . . . . ?
C4 C3 Ru1 C6 78.8(6) . . . . ?
C7 C3 Ru1 C6 -161.0(11) . . . . ?
C2 C3 Ru1 C5 -79.3(7) . . . . ?
C4 C3 Ru1 C5 37.1(6) . . . . ?
C7 C3 Ru1 C5 157.2(11) . . . . ?
C2 C3 Ru1 C4 -116.4(9) . . . . ?
C7 C3 Ru1 C4 120.2(13) . . . . ?
C2 C3 Ru1 S2 35.7(7) . . . . ?
C4 C3 Ru1 S2 152.1(5) . . . . ?
C7 C3 Ru1 S2 -87.7(10) . . . . ?
C2 C3 Ru1 Ru2 149.5(5) . . . . ?
C4 C3 Ru1 Ru2 -94.1(6) . . . . ?
C7 C3 Ru1 Ru2 26.1(11) . . . . ?
C2 C3 Ru1 Re1 11(4) . . . . ?
C4 C3 Ru1 Re1 127(3) . . . . ?
C7 C3 Ru1 Re1 -113(3) . . . . ?
C3 C2 Ru1 C21 46.9(11) . . . . ?
C6 C2 Ru1 C21 -71.6(10) . . . . ?
C1 C2 Ru1 C21 168.1(10) . . . . ?
C6 C2 Ru1 C3 -118.5(9) . . . . ?
C1 C2 Ru1 C3 121.1(13) . . . . ?
C3 C2 Ru1 C6 118.5(9) . . . . ?
C1 C2 Ru1 C6 -120.3(13) . . . . ?
C3 C2 Ru1 C5 80.8(6) . . . . ?
C6 C2 Ru1 C5 -37.8(6) . . . . ?
C1 C2 Ru1 C5 -158.1(12) . . . . ?
C3 C2 Ru1 C4 38.3(6) . . . . ?
C6 C2 Ru1 C4 -80.2(6) . . . . ?
C1 C2 Ru1 C4 159.4(12) . . . . ?
C3 C2 Ru1 S2 -150.3(6) . . . . ?
C6 C2 Ru1 S2 91.2(6) . . . . ?
C1 C2 Ru1 S2 -29.2(11) . . . . ?
C3 C2 Ru1 Ru2 -58.0(8) . . . . ?
C6 C2 Ru1 Ru2 -176.5(5) . . . . ?
C1 C2 Ru1 Ru2 63.2(13) . . . . ?
C3 C2 Ru1 Re1 -178.7(5) . . . . ?
C6 C2 Ru1 Re1 62.8(7) . . . . ?
C1 C2 Ru1 Re1 -57.5(12) . . . . ?
C5 C6 Ru1 C21 27.4(8) . . . . ?
C2 C6 Ru1 C21 143.2(6) . . . . ?
C10 C6 Ru1 C21 -95.9(11) . . . . ?
C5 C6 Ru1 C3 -79.5(6) . . . . ?
C2 C6 Ru1 C3 36.3(6) . . . . ?
C10 C6 Ru1 C3 157.3(12) . . . . ?
C5 C6 Ru1 C2 -115.8(9) . . . . ?
C10 C6 Ru1 C2 120.9(13) . . . . ?
C2 C6 Ru1 C5 115.8(9) . . . . ?
C10 C6 Ru1 C5 -123.3(13) . . . . ?
C5 C6 Ru1 C4 -36.9(6) . . . . ?
C2 C6 Ru1 C4 78.9(6) . . . . ?
C10 C6 Ru1 C4 -160.2(12) . . . . ?
C5 C6 Ru1 S2 155.0(6) . . . . ?
C2 C6 Ru1 S2 -89.3(6) . . . . ?
C10 C6 Ru1 S2 31.7(10) . . . . ?
C5 C6 Ru1 Ru2 51(2) . . . . ?
C2 C6 Ru1 Ru2 167.0(16) . . . . ?
C10 C6 Ru1 Ru2 -72(2) . . . . ?
C5 C6 Ru1 Re1 104.3(6) . . . . ?
C2 C6 Ru1 Re1 -139.9(5) . . . . ?
C10 C6 Ru1 Re1 -18.9(11) . . . . ?
C6 C5 Ru1 C21 -157.7(6) . . . . ?
C4 C5 Ru1 C21 83.8(7) . . . . ?
C9 C5 Ru1 C21 -35.0(10) . . . . ?
C6 C5 Ru1 C3 81.1(7) . . . . ?
C4 C5 Ru1 C3 -37.4(6) . . . . ?
C9 C5 Ru1 C3 -156.2(11) . . . . ?
C6 C5 Ru1 C2 39.1(6) . . . . ?
C4 C5 Ru1 C2 -79.4(7) . . . . ?
C9 C5 Ru1 C2 161.9(11) . . . . ?
C4 C5 Ru1 C6 -118.5(9) . . . . ?
C9 C5 Ru1 C6 122.7(12) . . . . ?
C6 C5 Ru1 C4 118.5(9) . . . . ?
C9 C5 Ru1 C4 -118.7(12) . . . . ?
C6 C5 Ru1 S2 -30.7(7) . . . . ?
C4 C5 Ru1 S2 -149.2(5) . . . . ?
C9 C5 Ru1 S2 92.0(10) . . . . ?
C6 C5 Ru1 Ru2 -170.8(4) . . . . ?
C4 C5 Ru1 Ru2 70.7(7) . . . . ?
C9 C5 Ru1 Ru2 -48.0(11) . . . . ?
C6 C5 Ru1 Re1 -93.7(6) . . . . ?
C4 C5 Ru1 Re1 147.8(5) . . . . ?
C9 C5 Ru1 Re1 29.1(11) . . . . ?
C5 C4 Ru1 C21 -95.3(7) . . . . ?
C3 C4 Ru1 C21 146.8(7) . . . . ?
C8 C4 Ru1 C21 25.9(10) . . . . ?
C5 C4 Ru1 C3 117.9(9) . . . . ?
C8 C4 Ru1 C3 -120.9(13) . . . . ?
C5 C4 Ru1 C2 80.2(7) . . . . ?
C3 C4 Ru1 C2 -37.6(6) . . . . ?
C8 C4 Ru1 C2 -158.6(12) . . . . ?
C5 C4 Ru1 C6 36.6(6) . . . . ?
C3 C4 Ru1 C6 -81.2(7) . . . . ?
C8 C4 Ru1 C6 157.9(11) . . . . ?
C3 C4 Ru1 C5 -117.9(9) . . . . ?
C8 C4 Ru1 C5 121.2(13) . . . . ?
C5 C4 Ru1 S2 62.0(9) . . . . ?
C3 C4 Ru1 S2 -55.8(9) . . . . ?
C8 C4 Ru1 S2 -176.8(7) . . . . ?
C5 C4 Ru1 Ru2 -134.4(6) . . . . ?
C3 C4 Ru1 Ru2 107.7(6) . . . . ?
C8 C4 Ru1 Ru2 -13.2(11) . . . . ?
C5 C4 Ru1 Re1 -55.6(8) . . . . ?
C3 C4 Ru1 Re1 -173.5(5) . . . . ?
C8 C4 Ru1 Re1 65.6(12) . . . . ?
C22 S2 Ru1 C21 -72.2(5) . . . . ?
Re1 S2 Ru1 C21 12.8(4) . . . . ?
C22 S2 Ru1 C3 97.4(5) . . . . ?
Re1 S2 Ru1 C3 -177.6(3) . . . . ?
C22 S2 Ru1 C2 118.0(5) . . . . ?
Re1 S2 Ru1 C2 -157.0(3) . . . . ?
C22 S2 Ru1 C6 156.4(5) . . . . ?
Re1 S2 Ru1 C6 -118.5(3) . . . . ?
C22 S2 Ru1 C5 174.4(5) . . . . ?
Re1 S2 Ru1 C5 -100.6(3) . . . . ?
C22 S2 Ru1 C4 134.0(7) . . . . ?
Re1 S2 Ru1 C4 -140.9(6) . . . . ?
C22 S2 Ru1 Ru2 -31.3(4) . . . . ?
Re1 S2 Ru1 Ru2 53.74(6) . . . . ?
C22 S2 Ru1 Re1 -85.1(4) . . . . ?
O1 C21 Ru2 C12 -40.5(16) . . . . ?
Ru1 C21 Ru2 C12 128.8(7) . . . . ?
O1 C21 Ru2 C13 -62.4(12) . . . . ?
Ru1 C21 Ru2 C13 106.8(4) . . . . ?
O1 C21 Ru2 C16 12.2(14) . . . . ?
Ru1 C21 Ru2 C16 -178.5(4) . . . . ?
O1 C21 Ru2 C15 -0.8(12) . . . . ?
Ru1 C21 Ru2 C15 168.4(4) . . . . ?
O1 C21 Ru2 C14 -37.2(12) . . . . ?
Ru1 C21 Ru2 C14 132.0(4) . . . . ?
O1 C21 Ru2 S1 129.5(11) . . . . ?
Ru1 C21 Ru2 S1 -61.3(4) . . . . ?
O1 C21 Ru2 Ru1 -169.2(14) . . . . ?
O1 C21 Ru2 Re1 117.5(12) . . . . ?
Ru1 C21 Ru2 Re1 -73.3(3) . . . . ?
C13 C12 Ru2 C21 -33.8(11) . . . . ?
C16 C12 Ru2 C21 83.5(10) . . . . ?
C11 C12 Ru2 C21 -154.5(9) . . . . ?
C16 C12 Ru2 C13 117.3(9) . . . . ?
C11 C12 Ru2 C13 -120.7(12) . . . . ?
C13 C12 Ru2 C16 -117.3(9) . . . . ?
C11 C12 Ru2 C16 122.0(12) . . . . ?
C13 C12 Ru2 C15 -79.6(7) . . . . ?
C16 C12 Ru2 C15 37.8(7) . . . . ?
C11 C12 Ru2 C15 159.7(11) . . . . ?
C13 C12 Ru2 C14 -37.5(6) . . . . ?
C16 C12 Ru2 C14 79.9(7) . . . . ?
C11 C12 Ru2 C14 -158.2(11) . . . . ?
C13 C12 Ru2 S1 155.0(6) . . . . ?
C16 C12 Ru2 S1 -87.7(6) . . . . ?
C11 C12 Ru2 S1 34.3(9) . . . . ?
C13 C12 Ru2 Ru1 59.1(8) . . . . ?
C16 C12 Ru2 Ru1 176.5(5) . . . . ?
C11 C12 Ru2 Ru1 -61.5(11) . . . . ?
C13 C12 Ru2 Re1 179.9(4) . . . . ?
C16 C12 Ru2 Re1 -62.7(8) . . . . ?
C11 C12 Ru2 Re1 59.3(11) . . . . ?
C12 C13 Ru2 C21 161.5(6) . . . . ?
C14 C13 Ru2 C21 44.6(8) . . . . ?
C17 C13 Ru2 C21 -78.2(10) . . . . ?
C14 C13 Ru2 C12 -117.0(9) . . . . ?
C17 C13 Ru2 C12 120.3(12) . . . . ?
C12 C13 Ru2 C16 37.8(6) . . . . ?
C14 C13 Ru2 C16 -79.1(7) . . . . ?
C17 C13 Ru2 C16 158.1(11) . . . . ?
C12 C13 Ru2 C15 79.9(7) . . . . ?
C14 C13 Ru2 C15 -37.1(6) . . . . ?
C17 C13 Ru2 C15 -159.9(11) . . . . ?
C12 C13 Ru2 C14 117.0(9) . . . . ?
C17 C13 Ru2 C14 -122.8(12) . . . . ?
C12 C13 Ru2 S1 -31.3(7) . . . . ?
C14 C13 Ru2 S1 -148.2(5) . . . . ?
C17 C13 Ru2 S1 89.0(10) . . . . ?
C12 C13 Ru2 Ru1 -146.6(5) . . . . ?
C14 C13 Ru2 Ru1 96.5(6) . . . . ?
C17 C13 Ru2 Ru1 -26.3(10) . . . . ?
C12 C13 Ru2 Re1 -8(47) . . . . ?
C14 C13 Ru2 Re1 -125(46) . . . . ?
C17 C13 Ru2 Re1 113(46) . . . . ?
C15 C16 Ru2 C21 -21.8(9) . . . . ?
C12 C16 Ru2 C21 -138.1(6) . . . . ?
C20 C16 Ru2 C21 101.2(12) . . . . ?
C15 C16 Ru2 C12 116.2(10) . . . . ?
C20 C16 Ru2 C12 -120.8(14) . . . . ?
C15 C16 Ru2 C13 78.7(7) . . . . ?
C12 C16 Ru2 C13 -37.5(6) . . . . ?
C20 C16 Ru2 C13 -158.3(12) . . . . ?
C12 C16 Ru2 C15 -116.2(10) . . . . ?
C20 C16 Ru2 C15 123.0(14) . . . . ?
C15 C16 Ru2 C14 36.6(6) . . . . ?
C12 C16 Ru2 C14 -79.6(7) . . . . ?
C20 C16 Ru2 C14 159.6(13) . . . . ?
C15 C16 Ru2 S1 -150.8(6) . . . . ?
C12 C16 Ru2 S1 93.0(6) . . . . ?
C20 C16 Ru2 S1 -27.8(11) . . . . ?
C15 C16 Ru2 Ru1 -36(4) . . . . ?
C12 C16 Ru2 Ru1 -152(4) . . . . ?
C20 C16 Ru2 Ru1 87(4) . . . . ?
C15 C16 Ru2 Re1 -101.6(6) . . . . ?
C12 C16 Ru2 Re1 142.2(5) . . . . ?
C20 C16 Ru2 Re1 21.4(12) . . . . ?
C16 C15 Ru2 C21 163.3(7) . . . . ?
C14 C15 Ru2 C21 -78.0(7) . . . . ?
C19 C15 Ru2 C21 41.9(12) . . . . ?
C16 C15 Ru2 C12 -38.6(6) . . . . ?
C14 C15 Ru2 C12 80.1(7) . . . . ?
C19 C15 Ru2 C12 -160.0(13) . . . . ?
C16 C15 Ru2 C13 -81.5(7) . . . . ?
C14 C15 Ru2 C13 37.2(6) . . . . ?
C19 C15 Ru2 C13 157.1(13) . . . . ?
C14 C15 Ru2 C16 118.7(9) . . . . ?
C19 C15 Ru2 C16 -121.4(14) . . . . ?
C16 C15 Ru2 C14 -118.7(9) . . . . ?
C19 C15 Ru2 C14 119.9(14) . . . . ?
C16 C15 Ru2 S1 35.1(7) . . . . ?
C14 C15 Ru2 S1 153.8(5) . . . . ?
C19 C15 Ru2 S1 -86.2(11) . . . . ?
C16 C15 Ru2 Ru1 176.1(5) . . . . ?
C14 C15 Ru2 Ru1 -65.2(7) . . . . ?
C19 C15 Ru2 Ru1 54.8(13) . . . . ?
C16 C15 Ru2 Re1 98.1(6) . . . . ?
C14 C15 Ru2 Re1 -143.2(5) . . . . ?
C19 C15 Ru2 Re1 -23.2(12) . . . . ?
C13 C14 Ru2 C21 -140.1(7) . . . . ?
C15 C14 Ru2 C21 102.1(7) . . . . ?
C18 C14 Ru2 C21 -20.2(11) . . . . ?
C13 C14 Ru2 C12 38.0(6) . . . . ?
C15 C14 Ru2 C12 -79.9(7) . . . . ?
C18 C14 Ru2 C12 157.9(12) . . . . ?
C15 C14 Ru2 C13 -117.9(9) . . . . ?
C18 C14 Ru2 C13 119.9(14) . . . . ?
C13 C14 Ru2 C16 81.1(7) . . . . ?
C15 C14 Ru2 C16 -36.7(6) . . . . ?
C18 C14 Ru2 C16 -158.9(12) . . . . ?
C13 C14 Ru2 C15 117.9(9) . . . . ?
C18 C14 Ru2 C15 -122.2(14) . . . . ?
C13 C14 Ru2 S1 65.3(10) . . . . ?
C15 C14 Ru2 S1 -52.6(10) . . . . ?
C18 C14 Ru2 S1 -174.8(8) . . . . ?
C13 C14 Ru2 Ru1 -103.4(6) . . . . ?
C15 C14 Ru2 Ru1 138.7(5) . . . . ?
C18 C14 Ru2 Ru1 16.5(12) . . . . ?
C13 C14 Ru2 Re1 179.5(5) . . . . ?
C15 C14 Ru2 Re1 61.7(8) . . . . ?
C18 C14 Ru2 Re1 -60.5(13) . . . . ?
C22 S1 Ru2 C21 71.6(6) . . . . ?
Re1 S1 Ru2 C21 -13.5(4) . . . . ?
C22 S1 Ru2 C12 -113.7(5) . . . . ?
Re1 S1 Ru2 C12 161.2(3) . . . . ?
C22 S1 Ru2 C13 -95.1(6) . . . . ?
Re1 S1 Ru2 C13 179.8(3) . . . . ?
C22 S1 Ru2 C16 -151.7(5) . . . . ?
Re1 S1 Ru2 C16 123.2(3) . . . . ?
C22 S1 Ru2 C15 -172.2(5) . . . . ?
Re1 S1 Ru2 C15 102.7(3) . . . . ?
C22 S1 Ru2 C14 -137.7(8) . . . . ?
Re1 S1 Ru2 C14 137.2(6) . . . . ?
C22 S1 Ru2 Ru1 32.1(4) . . . . ?
Re1 S1 Ru2 Ru1 -52.95(6) . . . . ?
C22 S1 Ru2 Re1 85.1(4) . . . . ?
C3 Ru1 Ru2 C21 100.8(5) . . . . ?
C2 Ru1 Ru2 C21 137.6(7) . . . . ?
C6 Ru1 Ru2 C21 -26(2) . . . . ?
C5 Ru1 Ru2 C21 17.6(6) . . . . ?
C4 Ru1 Ru2 C21 57.6(5) . . . . ?
S2 Ru1 Ru2 C21 -130.2(4) . . . . ?
Re1 Ru1 Ru2 C21 -82.7(4) . . . . ?
C21 Ru1 Ru2 C12 -134.3(6) . . . . ?
C3 Ru1 Ru2 C12 -33.5(6) . . . . ?
C2 Ru1 Ru2 C12 3.4(7) . . . . ?
C6 Ru1 Ru2 C12 -161(2) . . . . ?
C5 Ru1 Ru2 C12 -116.6(6) . . . . ?
C4 Ru1 Ru2 C12 -76.7(6) . . . . ?
S2 Ru1 Ru2 C12 95.5(5) . . . . ?
Re1 Ru1 Ru2 C12 143.0(5) . . . . ?
C21 Ru1 Ru2 C13 -97.5(5) . . . . ?
C3 Ru1 Ru2 C13 3.3(4) . . . . ?
C2 Ru1 Ru2 C13 40.1(6) . . . . ?
C6 Ru1 Ru2 C13 -124.0(19) . . . . ?
C5 Ru1 Ru2 C13 -79.9(5) . . . . ?
C4 Ru1 Ru2 C13 -39.9(4) . . . . ?
S2 Ru1 Ru2 C13 132.3(3) . . . . ?
Re1 Ru1 Ru2 C13 179.7(3) . . . . ?
C21 Ru1 Ru2 C16 15(4) . . . . ?
C3 Ru1 Ru2 C16 116(4) . . . . ?
C2 Ru1 Ru2 C16 153(4) . . . . ?
C6 Ru1 Ru2 C16 -11(5) . . . . ?
C5 Ru1 Ru2 C16 33(4) . . . . ?
C4 Ru1 Ru2 C16 73(4) . . . . ?
S2 Ru1 Ru2 C16 -115(4) . . . . ?
Re1 Ru1 Ru2 C16 -68(4) . . . . ?
C21 Ru1 Ru2 C15 -17.9(6) . . . . ?
C3 Ru1 Ru2 C15 82.9(6) . . . . ?
C2 Ru1 Ru2 C15 119.8(7) . . . . ?
C6 Ru1 Ru2 C15 -44(2) . . . . ?
C5 Ru1 Ru2 C15 -0.2(6) . . . . ?
C4 Ru1 Ru2 C15 39.7(5) . . . . ?
S2 Ru1 Ru2 C15 -148.1(5) . . . . ?
Re1 Ru1 Ru2 C15 -100.6(5) . . . . ?
C21 Ru1 Ru2 C14 -55.5(5) . . . . ?
C3 Ru1 Ru2 C14 45.3(5) . . . . ?
C2 Ru1 Ru2 C14 82.2(6) . . . . ?
C6 Ru1 Ru2 C14 -82(2) . . . . ?
C5 Ru1 Ru2 C14 -37.8(5) . . . . ?
C4 Ru1 Ru2 C14 2.1(4) . . . . ?
S2 Ru1 Ru2 C14 174.3(3) . . . . ?
Re1 Ru1 Ru2 C14 -138.2(3) . . . . ?
C21 Ru1 Ru2 S1 129.8(4) . . . . ?
C3 Ru1 Ru2 S1 -129.4(3) . . . . ?
C2 Ru1 Ru2 S1 -92.5(5) . . . . ?
C6 Ru1 Ru2 S1 103.3(19) . . . . ?
C5 Ru1 Ru2 S1 147.5(4) . . . . ?
C4 Ru1 Ru2 S1 -172.6(3) . . . . ?
S2 Ru1 Ru2 S1 -0.38(11) . . . . ?
Re1 Ru1 Ru2 S1 47.11(8) . . . . ?
C21 Ru1 Ru2 Re1 82.7(4) . . . . ?
C3 Ru1 Ru2 Re1 -176.5(3) . . . . ?
C2 Ru1 Ru2 Re1 -139.6(5) . . . . ?
C6 Ru1 Ru2 Re1 56.2(19) . . . . ?
C5 Ru1 Ru2 Re1 100.4(4) . . . . ?
C4 Ru1 Ru2 Re1 140.3(3) . . . . ?
S2 Ru1 Ru2 Re1 -47.49(7) . . . . ?
O4 C25 Re1 C23 -25(20) . . . . ?
O4 C25 Re1 C24 66(20) . . . . ?
O4 C25 Re1 S2 -122(20) . . . . ?
O4 C25 Re1 S1 166(20) . . . . ?
O4 C25 Re1 Ru1 -102(20) . . . . ?
O4 C25 Re1 Ru2 142(20) . . . . ?
O2 C23 Re1 C25 -11(29) . . . . ?
O2 C23 Re1 C24 -100(29) . . . . ?
O2 C23 Re1 S2 90(29) . . . . ?
O2 C23 Re1 S1 116(29) . . . . ?
O2 C23 Re1 Ru1 139(29) . . . . ?
O2 C23 Re1 Ru2 178(100) . . . . ?
O3 C24 Re1 C25 6(31) . . . . ?
O3 C24 Re1 C23 97(31) . . . . ?
O3 C24 Re1 S2 -136(30) . . . . ?
O3 C24 Re1 S1 -91(31) . . . . ?
O3 C24 Re1 Ru1 179(100) . . . . ?
O3 C24 Re1 Ru2 -139(32) . . . . ?
C22 S2 Re1 C25 -82.6(6) . . . . ?
Ru1 S2 Re1 C25 166.5(4) . . . . ?
C22 S2 Re1 C23 -174.6(6) . . . . ?
Ru1 S2 Re1 C23 74.5(4) . . . . ?
C22 S2 Re1 C24 59.0(18) . . . . ?
Ru1 S2 Re1 C24 -51.9(17) . . . . ?
C22 S2 Re1 S1 11.5(4) . . . . ?
Ru1 S2 Re1 S1 -99.43(10) . . . . ?
C22 S2 Re1 Ru1 110.9(4) . . . . ?
C22 S2 Re1 Ru2 61.5(4) . . . . ?
Ru1 S2 Re1 Ru2 -49.39(6) . . . . ?
C22 S1 Re1 C25 87.5(5) . . . . ?
Ru2 S1 Re1 C25 -162.6(4) . . . . ?
C22 S1 Re1 C23 -38.6(18) . . . . ?
Ru2 S1 Re1 C23 71.2(17) . . . . ?
C22 S1 Re1 C24 177.8(5) . . . . ?
Ru2 S1 Re1 C24 -72.4(4) . . . . ?
C22 S1 Re1 S2 -11.5(4) . . . . ?
Ru2 S1 Re1 S2 98.32(10) . . . . ?
C22 S1 Re1 Ru1 -61.2(4) . . . . ?
Ru2 S1 Re1 Ru1 48.71(6) . . . . ?
C22 S1 Re1 Ru2 -109.9(4) . . . . ?
C21 Ru1 Re1 C25 165.9(8) . . . . ?
C3 Ru1 Re1 C25 0(3) . . . . ?
C2 Ru1 Re1 C25 9.7(9) . . . . ?
C6 Ru1 Re1 C25 46.8(8) . . . . ?
C5 Ru1 Re1 C25 87.7(8) . . . . ?
C4 Ru1 Re1 C25 122.0(9) . . . . ?
S2 Ru1 Re1 C25 -26.3(8) . . . . ?
Ru2 Ru1 Re1 C25 -140.5(7) . . . . ?
C21 Ru1 Re1 C23 87.1(5) . . . . ?
C3 Ru1 Re1 C23 -79(3) . . . . ?
C2 Ru1 Re1 C23 -69.1(6) . . . . ?
C6 Ru1 Re1 C23 -32.0(5) . . . . ?
C5 Ru1 Re1 C23 8.9(5) . . . . ?
C4 Ru1 Re1 C23 43.2(6) . . . . ?
S2 Ru1 Re1 C23 -105.1(4) . . . . ?
Ru2 Ru1 Re1 C23 140.7(4) . . . . ?
C21 Ru1 Re1 C24 0.6(5) . . . . ?
C3 Ru1 Re1 C24 -165(3) . . . . ?
C2 Ru1 Re1 C24 -155.5(6) . . . . ?
C6 Ru1 Re1 C24 -118.5(5) . . . . ?
C5 Ru1 Re1 C24 -77.5(5) . . . . ?
C4 Ru1 Re1 C24 -43.3(6) . . . . ?
S2 Ru1 Re1 C24 168.5(4) . . . . ?
Ru2 Ru1 Re1 C24 54.3(4) . . . . ?
C21 Ru1 Re1 S2 -167.9(3) . . . . ?
C3 Ru1 Re1 S2 26(3) . . . . ?
C2 Ru1 Re1 S2 36.0(4) . . . . ?
C6 Ru1 Re1 S2 73.0(3) . . . . ?
C5 Ru1 Re1 S2 114.0(3) . . . . ?
C4 Ru1 Re1 S2 148.2(5) . . . . ?
Ru2 Ru1 Re1 S2 -114.20(10) . . . . ?
C21 Ru1 Re1 S1 -98.0(3) . . . . ?
C3 Ru1 Re1 S1 96(3) . . . . ?
C2 Ru1 Re1 S1 105.8(4) . . . . ?
C6 Ru1 Re1 S1 142.8(3) . . . . ?
C5 Ru1 Re1 S1 -176.2(3) . . . . ?
C4 Ru1 Re1 S1 -141.9(5) . . . . ?
S2 Ru1 Re1 S1 69.82(12) . . . . ?
Ru2 Ru1 Re1 S1 -44.37(8) . . . . ?
C21 Ru1 Re1 Ru2 -53.7(3) . . . . ?
C3 Ru1 Re1 Ru2 140(3) . . . . ?
C2 Ru1 Re1 Ru2 150.2(4) . . . . ?
C6 Ru1 Re1 Ru2 -172.8(3) . . . . ?
C5 Ru1 Re1 Ru2 -131.8(3) . . . . ?
C4 Ru1 Re1 Ru2 -97.6(5) . . . . ?
S2 Ru1 Re1 Ru2 114.20(10) . . . . ?
C21 Ru2 Re1 C25 -162.5(7) . . . . ?
C12 Ru2 Re1 C25 -0.9(8) . . . . ?
C13 Ru2 Re1 C25 7(46) . . . . ?
C16 Ru2 Re1 C25 -38.7(7) . . . . ?
C15 Ru2 Re1 C25 -80.7(7) . . . . ?
C14 Ru2 Re1 C25 -117.5(8) . . . . ?
S1 Ru2 Re1 C25 30.4(7) . . . . ?
Ru1 Ru2 Re1 C25 145.7(7) . . . . ?
C21 Ru2 Re1 C23 2.4(5) . . . . ?
C12 Ru2 Re1 C23 164.0(6) . . . . ?
C13 Ru2 Re1 C23 172(100) . . . . ?
C16 Ru2 Re1 C23 126.2(5) . . . . ?
C15 Ru2 Re1 C23 84.2(5) . . . . ?
C14 Ru2 Re1 C23 47.4(6) . . . . ?
S1 Ru2 Re1 C23 -164.7(4) . . . . ?
Ru1 Ru2 Re1 C23 -49.4(4) . . . . ?
C21 Ru2 Re1 C24 -84.0(5) . . . . ?
C12 Ru2 Re1 C24 77.6(6) . . . . ?
C13 Ru2 Re1 C24 85(46) . . . . ?
C16 Ru2 Re1 C24 39.9(5) . . . . ?
C15 Ru2 Re1 C24 -2.1(5) . . . . ?
C14 Ru2 Re1 C24 -39.0(6) . . . . ?
S1 Ru2 Re1 C24 109.0(4) . . . . ?
Ru1 Ru2 Re1 C24 -135.7(4) . . . . ?
C21 Ru2 Re1 S2 96.6(3) . . . . ?
C12 Ru2 Re1 S2 -101.8(5) . . . . ?
C13 Ru2 Re1 S2 -94(46) . . . . ?
C16 Ru2 Re1 S2 -139.6(4) . . . . ?
C15 Ru2 Re1 S2 178.4(3) . . . . ?
C14 Ru2 Re1 S2 141.5(5) . . . . ?
S1 Ru2 Re1 S2 -70.49(12) . . . . ?
Ru1 Ru2 Re1 S2 44.84(7) . . . . ?
C21 Ru2 Re1 S1 167.1(3) . . . . ?
C12 Ru2 Re1 S1 -31.3(5) . . . . ?
C13 Ru2 Re1 S1 -24(46) . . . . ?
C16 Ru2 Re1 S1 -69.1(4) . . . . ?
C15 Ru2 Re1 S1 -111.1(3) . . . . ?
C14 Ru2 Re1 S1 -148.0(5) . . . . ?
Ru1 Ru2 Re1 S1 115.33(10) . . . . ?
C21 Ru2 Re1 Ru1 51.7(3) . . . . ?
C12 Ru2 Re1 Ru1 -146.7(5) . . . . ?
C13 Ru2 Re1 Ru1 -139(46) . . . . ?
C16 Ru2 Re1 Ru1 175.6(4) . . . . ?
C15 Ru2 Re1 Ru1 133.6(3) . . . . ?
C14 Ru2 Re1 Ru1 96.7(5) . . . . ?
S1 Ru2 Re1 Ru1 -115.33(10) . . . . ?

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
C22 H22B O3 0.99 2.55 3.532(15) 170.3 6_657

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.171
_refine_diff_density_min         -1.234
_refine_diff_density_rms         0.220
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1031977'
_audit_update_record             
;
2014-10-31 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H18 Mn O5 Ru S'
_chemical_formula_weight         478.37

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'
Mn Mn 0.3368 0.7283 '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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.0465(7)
_cell_length_b                   9.2479(4)
_cell_length_c                   15.2684(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.888(4)
_cell_angle_gamma                90.00
_cell_volume                     1916.79(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             956
_exptl_absorpt_coefficient_mu    1.575
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15559
_diffrn_reflns_av_R_equivalents  0.1190
_diffrn_reflns_av_sigmaI/netI    0.0877
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         25.99
_reflns_number_total             3757
_reflns_number_gt                2649
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0946P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0107(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3757
_refine_ls_number_parameters     224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1846
_refine_ls_wR_factor_gt          0.1347
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8153(6) 1.0726(9) -0.1311(4) 0.0471(19) Uani 1 1 d . . .
C2 C 0.8219(6) 0.8328(8) -0.2093(4) 0.0500(19) Uani 1 1 d . . .
C3 C 0.6978(6) 0.7151(10) -0.1319(5) 0.059(2) Uani 1 1 d . . .
C4 C 0.6483(7) 0.9497(9) -0.2191(5) 0.058(2) Uani 1 1 d . . .
C5 C 0.8917(7) 0.6578(9) 0.0248(6) 0.068(2) Uani 1 1 d . . .
H5A H 0.8297 0.6126 0.0227 0.102 Uiso 1 1 calc R . .
H5B H 0.9356 0.6441 0.0838 0.102 Uiso 1 1 calc R . .
H5C H 0.9198 0.6152 -0.0201 0.102 Uiso 1 1 calc R . .
C6 C 0.7181(6) 1.1823(8) 0.0655(4) 0.0456(18) Uani 1 1 d . . .
C7 C 0.8175(5) 1.1538(8) 0.1048(4) 0.0446(17) Uani 1 1 d . . .
C8 C 0.8231(6) 1.0502(8) 0.1763(4) 0.0486(19) Uani 1 1 d . . .
C9 C 0.7261(6) 1.0222(9) 0.1817(4) 0.0513(19) Uani 1 1 d . . .
C10 C 0.6600(5) 1.1044(8) 0.1128(5) 0.0472(18) Uani 1 1 d . . .
C11 C 0.6777(8) 1.2943(9) -0.0056(5) 0.074(3) Uani 1 1 d . . .
H11A H 0.6689 1.3839 0.0232 0.112 Uiso 1 1 calc R . .
H11B H 0.6155 1.2623 -0.0430 0.112 Uiso 1 1 calc R . .
H11C H 0.7230 1.3085 -0.0424 0.112 Uiso 1 1 calc R . .
C12 C 0.9049(6) 1.2243(10) 0.0829(5) 0.070(3) Uani 1 1 d . . .
H12A H 0.8829 1.2866 0.0313 0.105 Uiso 1 1 calc R . .
H12B H 0.9475 1.1512 0.0693 0.105 Uiso 1 1 calc R . .
H12C H 0.9402 1.2801 0.1339 0.105 Uiso 1 1 calc R . .
C13 C 0.9150(7) 0.9962(11) 0.2399(6) 0.082(3) Uani 1 1 d . . .
H13A H 0.9419 1.0702 0.2833 0.122 Uiso 1 1 calc R . .
H13B H 0.9620 0.9716 0.2065 0.122 Uiso 1 1 calc R . .
H13C H 0.9003 0.9121 0.2708 0.122 Uiso 1 1 calc R . .
C14 C 0.6978(9) 0.9342(10) 0.2528(6) 0.087(3) Uani 1 1 d . . .
H14A H 0.7472 0.8620 0.2751 0.131 Uiso 1 1 calc R . .
H14B H 0.6356 0.8880 0.2274 0.131 Uiso 1 1 calc R . .
H14C H 0.6923 0.9959 0.3019 0.131 Uiso 1 1 calc R . .
C15 C 0.5524(7) 1.1152(12) 0.0996(7) 0.086(3) Uani 1 1 d . . .
H15A H 0.5208 1.1208 0.0360 0.129 Uiso 1 1 calc R . .
H15B H 0.5374 1.2004 0.1294 0.129 Uiso 1 1 calc R . .
H15C H 0.5292 1.0314 0.1249 0.129 Uiso 1 1 calc R . .
C16 C 0.6803(6) 0.7710(9) 0.0616(4) 0.055(2) Uani 1 1 d . . .
O1 O 0.8525(5) 1.1791(7) -0.1369(3) 0.0713(18) Uani 1 1 d . . .
O2 O 0.8656(5) 0.7950(7) -0.2593(4) 0.0704(17) Uani 1 1 d . . .
O3 O 0.6605(6) 0.6049(8) -0.1355(5) 0.091(2) Uani 1 1 d . . .
O4 O 0.5814(5) 0.9790(8) -0.2752(4) 0.084(2) Uani 1 1 d . . .
O5 O 0.6404(5) 0.6686(7) 0.0737(4) 0.085(2) Uani 1 1 d . . .
S1 S 0.87318(14) 0.8487(2) 0.00258(11) 0.0440(5) Uani 1 1 d . . .
Mn1 Mn 0.75540(8) 0.89455(12) -0.13126(6) 0.0417(3) Uani 1 1 d . . .
Ru1 Ru 0.74213(4) 0.94470(6) 0.05061(3) 0.0370(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.129(8) . ?
C1 Mn1 1.849(8) . ?
C2 O2 1.150(9) . ?
C2 Mn1 1.786(8) . ?
C3 O3 1.141(10) . ?
C3 Mn1 1.845(10) . ?
C4 O4 1.130(9) . ?
C4 Mn1 1.812(9) . ?
C5 S1 1.804(8) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.396(10) . ?
C6 C10 1.417(10) . ?
C6 C11 1.503(10) . ?
C6 Ru1 2.243(7) . ?
C7 C8 1.440(9) . ?
C7 C12 1.501(10) . ?
C7 Ru1 2.257(6) . ?
C8 C9 1.410(11) . ?
C8 C13 1.487(10) . ?
C8 Ru1 2.193(6) . ?
C9 C10 1.430(11) . ?
C9 C14 1.491(10) . ?
C9 Ru1 2.191(6) . ?
C10 C15 1.475(11) . ?
C10 Ru1 2.231(7) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O5 1.140(9) . ?
C16 Ru1 1.854(9) . ?
S1 Mn1 2.3142(19) . ?
S1 Ru1 2.3257(18) . ?
Mn1 Ru1 2.8683(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Mn1 175.2(6) . . ?
O2 C2 Mn1 178.9(7) . . ?
O3 C3 Mn1 177.6(7) . . ?
O4 C4 Mn1 177.4(7) . . ?
S1 C5 H5A 109.5 . . ?
S1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C10 109.2(6) . . ?
C7 C6 C11 126.2(8) . . ?
C10 C6 C11 123.9(8) . . ?
C7 C6 Ru1 72.5(4) . . ?
C10 C6 Ru1 71.0(4) . . ?
C11 C6 Ru1 129.9(5) . . ?
C6 C7 C8 107.8(6) . . ?
C6 C7 C12 127.4(7) . . ?
C8 C7 C12 124.7(7) . . ?
C6 C7 Ru1 71.4(4) . . ?
C8 C7 Ru1 68.7(4) . . ?
C12 C7 Ru1 128.6(5) . . ?
C9 C8 C7 107.5(7) . . ?
C9 C8 C13 126.2(8) . . ?
C7 C8 C13 126.0(8) . . ?
C9 C8 Ru1 71.2(4) . . ?
C7 C8 Ru1 73.5(4) . . ?
C13 C8 Ru1 126.1(6) . . ?
C8 C9 C10 108.4(6) . . ?
C8 C9 C14 125.8(8) . . ?
C10 C9 C14 125.6(8) . . ?
C8 C9 Ru1 71.3(4) . . ?
C10 C9 Ru1 72.6(4) . . ?
C14 C9 Ru1 126.6(6) . . ?
C6 C10 C9 107.1(6) . . ?
C6 C10 C15 126.9(8) . . ?
C9 C10 C15 125.8(8) . . ?
C6 C10 Ru1 72.0(4) . . ?
C9 C10 Ru1 69.6(4) . . ?
C15 C10 Ru1 127.6(5) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O5 C16 Ru1 174.9(7) . . ?
C5 S1 Mn1 112.4(3) . . ?
C5 S1 Ru1 113.7(3) . . ?
Mn1 S1 Ru1 76.36(6) . . ?
C2 Mn1 C4 94.2(3) . . ?
C2 Mn1 C3 90.7(3) . . ?
C4 Mn1 C3 88.2(4) . . ?
C2 Mn1 C1 88.3(3) . . ?
C4 Mn1 C1 92.4(3) . . ?
C3 Mn1 C1 178.9(4) . . ?
C2 Mn1 S1 98.8(2) . . ?
C4 Mn1 S1 166.9(3) . . ?
C3 Mn1 S1 93.0(2) . . ?
C1 Mn1 S1 86.6(2) . . ?
C2 Mn1 Ru1 150.8(2) . . ?
C4 Mn1 Ru1 115.0(3) . . ?
C3 Mn1 Ru1 90.8(2) . . ?
C1 Mn1 Ru1 89.9(2) . . ?
S1 Mn1 Ru1 52.00(5) . . ?
C16 Ru1 C9 92.3(3) . . ?
C16 Ru1 C8 117.1(3) . . ?
C9 Ru1 C8 37.5(3) . . ?
C16 Ru1 C10 103.3(3) . . ?
C9 Ru1 C10 37.7(3) . . ?
C8 Ru1 C10 62.7(3) . . ?
C16 Ru1 C6 138.9(3) . . ?
C9 Ru1 C6 62.2(3) . . ?
C8 Ru1 C6 62.2(3) . . ?
C10 Ru1 C6 36.9(3) . . ?
C16 Ru1 C7 153.6(3) . . ?
C9 Ru1 C7 62.2(3) . . ?
C8 Ru1 C7 37.7(2) . . ?
C10 Ru1 C7 61.4(3) . . ?
C6 Ru1 C7 36.1(3) . . ?
C16 Ru1 S1 97.1(3) . . ?
C9 Ru1 S1 133.5(2) . . ?
C8 Ru1 S1 99.9(2) . . ?
C10 Ru1 S1 157.6(2) . . ?
C6 Ru1 S1 123.9(2) . . ?
C7 Ru1 S1 96.2(2) . . ?
C16 Ru1 Mn1 95.5(2) . . ?
C9 Ru1 Mn1 169.9(2) . . ?
C8 Ru1 Mn1 140.5(2) . . ?
C10 Ru1 Mn1 133.50(19) . . ?
C6 Ru1 Mn1 107.78(17) . . ?
C7 Ru1 Mn1 110.62(17) . . ?
S1 Ru1 Mn1 51.64(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C6 C7 C8 2.6(8) . . . . ?
C11 C6 C7 C8 173.7(7) . . . . ?
Ru1 C6 C7 C8 -59.3(5) . . . . ?
C10 C6 C7 C12 -173.3(7) . . . . ?
C11 C6 C7 C12 -2.2(12) . . . . ?
Ru1 C6 C7 C12 124.8(7) . . . . ?
C10 C6 C7 Ru1 61.9(5) . . . . ?
C11 C6 C7 Ru1 -127.0(7) . . . . ?
C6 C7 C8 C9 -2.5(8) . . . . ?
C12 C7 C8 C9 173.5(7) . . . . ?
Ru1 C7 C8 C9 -63.5(5) . . . . ?
C6 C7 C8 C13 -175.9(7) . . . . ?
C12 C7 C8 C13 0.1(12) . . . . ?
Ru1 C7 C8 C13 123.1(8) . . . . ?
C6 C7 C8 Ru1 61.0(5) . . . . ?
C12 C7 C8 Ru1 -123.0(7) . . . . ?
C7 C8 C9 C10 1.5(8) . . . . ?
C13 C8 C9 C10 174.9(7) . . . . ?
Ru1 C8 C9 C10 -63.6(5) . . . . ?
C7 C8 C9 C14 -172.8(7) . . . . ?
C13 C8 C9 C14 0.6(13) . . . . ?
Ru1 C8 C9 C14 122.1(8) . . . . ?
C7 C8 C9 Ru1 65.1(5) . . . . ?
C13 C8 C9 Ru1 -121.5(8) . . . . ?
C7 C6 C10 C9 -1.7(8) . . . . ?
C11 C6 C10 C9 -173.0(7) . . . . ?
Ru1 C6 C10 C9 61.1(5) . . . . ?
C7 C6 C10 C15 173.2(7) . . . . ?
C11 C6 C10 C15 1.9(12) . . . . ?
Ru1 C6 C10 C15 -124.0(7) . . . . ?
C7 C6 C10 Ru1 -62.8(5) . . . . ?
C11 C6 C10 Ru1 125.9(7) . . . . ?
C8 C9 C10 C6 0.1(8) . . . . ?
C14 C9 C10 C6 174.4(8) . . . . ?
Ru1 C9 C10 C6 -62.7(5) . . . . ?
C8 C9 C10 C15 -174.9(7) . . . . ?
C14 C9 C10 C15 -0.6(13) . . . . ?
Ru1 C9 C10 C15 122.4(8) . . . . ?
C8 C9 C10 Ru1 62.8(5) . . . . ?
C14 C9 C10 Ru1 -123.0(8) . . . . ?
O2 C2 Mn1 C4 103(40) . . . . ?
O2 C2 Mn1 C3 -169(40) . . . . ?
O2 C2 Mn1 C1 11(40) . . . . ?
O2 C2 Mn1 S1 -76(40) . . . . ?
O2 C2 Mn1 Ru1 -76(40) . . . . ?
O4 C4 Mn1 C2 52(18) . . . . ?
O4 C4 Mn1 C3 -39(18) . . . . ?
O4 C4 Mn1 C1 140(18) . . . . ?
O4 C4 Mn1 S1 -135(18) . . . . ?
O4 C4 Mn1 Ru1 -129(18) . . . . ?
O3 C3 Mn1 C2 -66(20) . . . . ?
O3 C3 Mn1 C4 28(20) . . . . ?
O3 C3 Mn1 C1 -94(26) . . . . ?
O3 C3 Mn1 S1 -165(20) . . . . ?
O3 C3 Mn1 Ru1 143(20) . . . . ?
O1 C1 Mn1 C2 26(9) . . . . ?
O1 C1 Mn1 C4 -68(9) . . . . ?
O1 C1 Mn1 C3 54(20) . . . . ?
O1 C1 Mn1 S1 125(9) . . . . ?
O1 C1 Mn1 Ru1 177(9) . . . . ?
C5 S1 Mn1 C2 -69.5(4) . . . . ?
Ru1 S1 Mn1 C2 -179.8(2) . . . . ?
C5 S1 Mn1 C4 117.0(12) . . . . ?
Ru1 S1 Mn1 C4 6.7(12) . . . . ?
C5 S1 Mn1 C3 21.7(4) . . . . ?
Ru1 S1 Mn1 C3 -88.6(3) . . . . ?
C5 S1 Mn1 C1 -157.2(4) . . . . ?
Ru1 S1 Mn1 C1 92.5(2) . . . . ?
C5 S1 Mn1 Ru1 110.3(3) . . . . ?
O5 C16 Ru1 C9 11(9) . . . . ?
O5 C16 Ru1 C8 40(9) . . . . ?
O5 C16 Ru1 C10 -26(9) . . . . ?
O5 C16 Ru1 C6 -38(9) . . . . ?
O5 C16 Ru1 C7 25(9) . . . . ?
O5 C16 Ru1 S1 145(9) . . . . ?
O5 C16 Ru1 Mn1 -163(9) . . . . ?
C8 C9 Ru1 C16 134.1(5) . . . . ?
C10 C9 Ru1 C16 -108.9(5) . . . . ?
C14 C9 Ru1 C16 13.0(8) . . . . ?
C10 C9 Ru1 C8 117.0(6) . . . . ?
C14 C9 Ru1 C8 -121.2(10) . . . . ?
C8 C9 Ru1 C10 -117.0(6) . . . . ?
C14 C9 Ru1 C10 121.8(10) . . . . ?
C8 C9 Ru1 C6 -79.7(5) . . . . ?
C10 C9 Ru1 C6 37.3(4) . . . . ?
C14 C9 Ru1 C6 159.2(9) . . . . ?
C8 C9 Ru1 C7 -38.6(4) . . . . ?
C10 C9 Ru1 C7 78.4(5) . . . . ?
C14 C9 Ru1 C7 -159.8(9) . . . . ?
C8 C9 Ru1 S1 32.0(6) . . . . ?
C10 C9 Ru1 S1 149.0(4) . . . . ?
C14 C9 Ru1 S1 -89.2(8) . . . . ?
C8 C9 Ru1 Mn1 -84.8(13) . . . . ?
C10 C9 Ru1 Mn1 32.2(15) . . . . ?
C14 C9 Ru1 Mn1 154.0(9) . . . . ?
C9 C8 Ru1 C16 -53.7(6) . . . . ?
C7 C8 Ru1 C16 -169.2(5) . . . . ?
C13 C8 Ru1 C16 67.9(8) . . . . ?
C7 C8 Ru1 C9 -115.6(7) . . . . ?
C13 C8 Ru1 C9 121.6(9) . . . . ?
C9 C8 Ru1 C10 37.8(5) . . . . ?
C7 C8 Ru1 C10 -77.7(5) . . . . ?
C13 C8 Ru1 C10 159.4(8) . . . . ?
C9 C8 Ru1 C6 79.7(5) . . . . ?
C7 C8 Ru1 C6 -35.9(4) . . . . ?
C13 C8 Ru1 C6 -158.8(9) . . . . ?
C9 C8 Ru1 C7 115.6(7) . . . . ?
C13 C8 Ru1 C7 -122.9(9) . . . . ?
C9 C8 Ru1 S1 -157.0(4) . . . . ?
C7 C8 Ru1 S1 87.4(4) . . . . ?
C13 C8 Ru1 S1 -35.5(8) . . . . ?
C9 C8 Ru1 Mn1 164.1(4) . . . . ?
C7 C8 Ru1 Mn1 48.6(6) . . . . ?
C13 C8 Ru1 Mn1 -74.3(8) . . . . ?
C6 C10 Ru1 C16 -166.9(4) . . . . ?
C9 C10 Ru1 C16 76.3(5) . . . . ?
C15 C10 Ru1 C16 -43.8(9) . . . . ?
C6 C10 Ru1 C9 116.8(6) . . . . ?
C15 C10 Ru1 C9 -120.1(10) . . . . ?
C6 C10 Ru1 C8 79.2(4) . . . . ?
C9 C10 Ru1 C8 -37.6(4) . . . . ?
C15 C10 Ru1 C8 -157.7(9) . . . . ?
C9 C10 Ru1 C6 -116.8(6) . . . . ?
C15 C10 Ru1 C6 123.1(10) . . . . ?
C6 C10 Ru1 C7 36.3(4) . . . . ?
C9 C10 Ru1 C7 -80.5(5) . . . . ?
C15 C10 Ru1 C7 159.4(9) . . . . ?
C6 C10 Ru1 S1 37.5(7) . . . . ?
C9 C10 Ru1 S1 -79.3(7) . . . . ?
C15 C10 Ru1 S1 160.6(6) . . . . ?
C6 C10 Ru1 Mn1 -55.8(5) . . . . ?
C9 C10 Ru1 Mn1 -172.6(3) . . . . ?
C15 C10 Ru1 Mn1 67.3(9) . . . . ?
C7 C6 Ru1 C16 137.8(5) . . . . ?
C10 C6 Ru1 C16 19.6(6) . . . . ?
C11 C6 Ru1 C16 -99.3(9) . . . . ?
C7 C6 Ru1 C9 80.1(4) . . . . ?
C10 C6 Ru1 C9 -38.1(4) . . . . ?
C11 C6 Ru1 C9 -157.0(9) . . . . ?
C7 C6 Ru1 C8 37.5(4) . . . . ?
C10 C6 Ru1 C8 -80.8(4) . . . . ?
C11 C6 Ru1 C8 160.4(9) . . . . ?
C7 C6 Ru1 C10 118.2(5) . . . . ?
C11 C6 Ru1 C10 -118.8(10) . . . . ?
C10 C6 Ru1 C7 -118.2(5) . . . . ?
C11 C6 Ru1 C7 122.9(10) . . . . ?
C7 C6 Ru1 S1 -45.6(4) . . . . ?
C10 C6 Ru1 S1 -163.8(3) . . . . ?
C11 C6 Ru1 S1 77.3(9) . . . . ?
C7 C6 Ru1 Mn1 -100.8(4) . . . . ?
C10 C6 Ru1 Mn1 140.9(4) . . . . ?
C11 C6 Ru1 Mn1 22.1(9) . . . . ?
C6 C7 Ru1 C16 -96.5(8) . . . . ?
C8 C7 Ru1 C16 21.9(9) . . . . ?
C12 C7 Ru1 C16 140.0(8) . . . . ?
C6 C7 Ru1 C9 -80.1(4) . . . . ?
C8 C7 Ru1 C9 38.4(5) . . . . ?
C12 C7 Ru1 C9 156.5(8) . . . . ?
C6 C7 Ru1 C8 -118.5(6) . . . . ?
C12 C7 Ru1 C8 118.1(9) . . . . ?
C6 C7 Ru1 C10 -37.1(4) . . . . ?
C8 C7 Ru1 C10 81.4(5) . . . . ?
C12 C7 Ru1 C10 -160.5(8) . . . . ?
C8 C7 Ru1 C6 118.5(6) . . . . ?
C12 C7 Ru1 C6 -123.4(9) . . . . ?
C6 C7 Ru1 S1 143.4(4) . . . . ?
C8 C7 Ru1 S1 -98.1(4) . . . . ?
C12 C7 Ru1 S1 20.0(7) . . . . ?
C6 C7 Ru1 Mn1 92.2(4) . . . . ?
C8 C7 Ru1 Mn1 -149.3(4) . . . . ?
C12 C7 Ru1 Mn1 -31.3(7) . . . . ?
C5 S1 Ru1 C16 -17.5(4) . . . . ?
Mn1 S1 Ru1 C16 91.4(2) . . . . ?
C5 S1 Ru1 C9 82.7(4) . . . . ?
Mn1 S1 Ru1 C9 -168.5(3) . . . . ?
C5 S1 Ru1 C8 101.8(4) . . . . ?
Mn1 S1 Ru1 C8 -149.4(2) . . . . ?
C5 S1 Ru1 C10 138.6(6) . . . . ?
Mn1 S1 Ru1 C10 -112.6(5) . . . . ?
C5 S1 Ru1 C6 164.8(4) . . . . ?
Mn1 S1 Ru1 C6 -86.4(2) . . . . ?
C5 S1 Ru1 C7 139.7(4) . . . . ?
Mn1 S1 Ru1 C7 -111.46(18) . . . . ?
C5 S1 Ru1 Mn1 -108.8(3) . . . . ?
C2 Mn1 Ru1 C16 -94.4(6) . . . . ?
C4 Mn1 Ru1 C16 86.9(4) . . . . ?
C3 Mn1 Ru1 C16 -1.5(4) . . . . ?
C1 Mn1 Ru1 C16 179.4(3) . . . . ?
S1 Mn1 Ru1 C16 -94.8(3) . . . . ?
C2 Mn1 Ru1 C9 124.8(13) . . . . ?
C4 Mn1 Ru1 C9 -54.0(13) . . . . ?
C3 Mn1 Ru1 C9 -142.4(12) . . . . ?
C1 Mn1 Ru1 C9 38.6(12) . . . . ?
S1 Mn1 Ru1 C9 124.4(12) . . . . ?
C2 Mn1 Ru1 C8 52.4(6) . . . . ?
C4 Mn1 Ru1 C8 -126.4(4) . . . . ?
C3 Mn1 Ru1 C8 145.2(4) . . . . ?
C1 Mn1 Ru1 C8 -33.8(4) . . . . ?
S1 Mn1 Ru1 C8 52.0(3) . . . . ?
C2 Mn1 Ru1 C10 151.5(6) . . . . ?
C4 Mn1 Ru1 C10 -27.3(4) . . . . ?
C3 Mn1 Ru1 C10 -115.7(4) . . . . ?
C1 Mn1 Ru1 C10 65.3(4) . . . . ?
S1 Mn1 Ru1 C10 151.0(3) . . . . ?
C2 Mn1 Ru1 C6 120.0(5) . . . . ?
C4 Mn1 Ru1 C6 -58.8(4) . . . . ?
C3 Mn1 Ru1 C6 -147.2(3) . . . . ?
C1 Mn1 Ru1 C6 33.8(3) . . . . ?
S1 Mn1 Ru1 C6 119.6(2) . . . . ?
C2 Mn1 Ru1 C7 81.8(5) . . . . ?
C4 Mn1 Ru1 C7 -97.0(3) . . . . ?
C3 Mn1 Ru1 C7 174.6(3) . . . . ?
C1 Mn1 Ru1 C7 -4.5(3) . . . . ?
S1 Mn1 Ru1 C7 81.3(2) . . . . ?
C2 Mn1 Ru1 S1 0.4(5) . . . . ?
C4 Mn1 Ru1 S1 -178.3(3) . . . . ?
C3 Mn1 Ru1 S1 93.3(3) . . . . ?
C1 Mn1 Ru1 S1 -85.8(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.237
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.299

####################################################################### 
# 
# 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_SGG7
_database_code_depnum_ccdc_archive 'CCDC 1031978'
_audit_update_record             
;
2014-10-31 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;

_audit_creation_date             2014-03-26T16:40:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C17 H16 Fe2 O7 Ru S'
_chemical_formula_sum            'C17 H16 Fe2 O7 Ru S'
_chemical_formula_weight         577.13
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_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                   19.1610(6)
_cell_length_b                   8.4810(2)
_cell_length_c                   26.7034(7)
_cell_angle_alpha                90
_cell_angle_beta                 111.4380(10)
_cell_angle_gamma                90
_cell_volume                     4039.19(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2730
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      26.9
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2288
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_T_max  0.871


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_number            14484
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.24
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             4620
_reflns_number_gt                3425
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
           WinGX publication routines (Farrugia, 2012),
           CRYSCAL (T. Roisnel, local program)
;

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0328P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4620
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.038
_refine_ls_wR_factor_ref         0.0878
_refine_ls_wR_factor_gt          0.077
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.135

# End of res file
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.67257(3) 0.58982(6) 0.07074(2) 0.02025(14) Uani 1 1 d . . .
Fe2 Fe 0.65811(3) 0.30223(6) 0.10094(2) 0.02030(15) Uani 1 1 d . . .
S1 S 0.73177(5) 0.37893(12) 0.05981(4) 0.0211(2) Uani 1 1 d . . .
C1 C 0.7179(2) 0.7568(5) 0.05463(16) 0.0274(10) Uani 1 1 d . . .
O2 O 0.74720(19) 0.8647(4) 0.04553(12) 0.0430(9) Uani 1 1 d . . .
C3 C 0.6001(2) 0.5710(5) 0.00656(17) 0.0278(10) Uani 1 1 d . . .
O4 O 0.55520(18) 0.5579(4) -0.03570(11) 0.0411(8) Uani 1 1 d . . .
C5 C 0.6161(2) 0.6894(5) 0.10237(16) 0.0265(10) Uani 1 1 d . . .
O6 O 0.57988(16) 0.7521(4) 0.12165(12) 0.0353(7) Uani 1 1 d . . .
C11 C 0.5877(2) 0.2287(5) 0.04208(17) 0.0281(10) Uani 1 1 d . . .
O12 O 0.54297(18) 0.1794(4) 0.00392(12) 0.0450(9) Uani 1 1 d . . .
C13 C 0.5929(2) 0.3547(4) 0.13227(15) 0.0216(9) Uani 1 1 d . . .
O14 O 0.55088(16) 0.3892(3) 0.15200(11) 0.0310(7) Uani 1 1 d . . .
C15 C 0.6935(2) 0.1119(5) 0.12860(16) 0.0262(9) Uani 1 1 d . . .
O16 O 0.71827(17) -0.0069(3) 0.14657(12) 0.0356(7) Uani 1 1 d . . .
C21 C 0.7364(2) 0.3992(5) 0.19276(16) 0.0238(9) Uani 1 1 d . . .
O22 O 0.72169(16) 0.3819(4) 0.23027(11) 0.0385(8) Uani 1 1 d . . .
Ru1 Ru 0.792022(17) 0.44496(4) 0.148655(12) 0.01674(10) Uani 1 1 d . . .
C31 C 0.8996(2) 0.4896(5) 0.13763(15) 0.0200(8) Uani 1 1 d . . .
C32 C 0.8974(2) 0.3271(5) 0.15257(15) 0.0214(9) Uani 1 1 d . . .
C33 C 0.8932(2) 0.3245(4) 0.20469(15) 0.0201(8) Uani 1 1 d . . .
C34 C 0.8931(2) 0.4852(4) 0.22249(14) 0.0191(8) Uani 1 1 d . . .
C35 C 0.8976(2) 0.5857(4) 0.18133(16) 0.0220(9) Uani 1 1 d . . .
C36 C 0.9102(2) 0.5473(5) 0.08744(17) 0.0340(11) Uani 1 1 d . . .
H36A H 0.9632 0.5399 0.0922 0.051 Uiso 1 1 calc R . .
H36B H 0.8937 0.6573 0.0807 0.051 Uiso 1 1 calc R . .
H36C H 0.8803 0.4821 0.0568 0.051 Uiso 1 1 calc R . .
C37 C 0.9020(2) 0.1854(5) 0.12007(17) 0.0302(10) Uani 1 1 d . . .
H37A H 0.8824 0.2127 0.0818 0.045 Uiso 1 1 calc R . .
H37B H 0.8723 0.0993 0.1265 0.045 Uiso 1 1 calc R . .
H37C H 0.9544 0.152 0.1308 0.045 Uiso 1 1 calc R . .
C38 C 0.8939(2) 0.1796(5) 0.23778(17) 0.0305(10) Uani 1 1 d . . .
H38A H 0.9453 0.1578 0.2621 0.046 Uiso 1 1 calc R . .
H38B H 0.8746 0.0893 0.2138 0.046 Uiso 1 1 calc R . .
H38C H 0.8622 0.1978 0.2589 0.046 Uiso 1 1 calc R . .
C39 C 0.8949(2) 0.5348(5) 0.27676(15) 0.0284(10) Uani 1 1 d . . .
H39A H 0.9471 0.5471 0.3013 0.043 Uiso 1 1 calc R . .
H39B H 0.8703 0.4543 0.2909 0.043 Uiso 1 1 calc R . .
H39C H 0.8685 0.6354 0.2736 0.043 Uiso 1 1 calc R . .
C40 C 0.9016(2) 0.7631(5) 0.18401(18) 0.0322(10) Uani 1 1 d . . .
H40A H 0.8752 0.8016 0.2069 0.048 Uiso 1 1 calc R . .
H40B H 0.878 0.8068 0.1477 0.048 Uiso 1 1 calc R . .
H40C H 0.9542 0.7963 0.1992 0.048 Uiso 1 1 calc R . .
H1 H 0.741(2) 0.615(4) 0.1337(15) 0.037(12) Uiso 1 1 d . . .





#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Fe1 C3 1.775(4) . ?
Fe1 C1 1.794(4) . ?
Fe1 C5 1.807(4) . ?
Fe1 S1 2.1938(11) . ?
Fe1 Fe2 2.6153(8) . ?
Fe1 Ru1 2.7561(6) . ?
Fe1 H1 1.73(4) . ?
Fe2 C11 1.769(4) . ?
Fe2 C13 1.795(4) . ?
Fe2 C15 1.802(4) . ?
Fe2 S1 2.1805(11) . ?
Fe2 C21 2.500(4) . ?
Fe2 Ru1 2.6986(6) . ?
S1 Ru1 2.2964(10) . ?
C1 O2 1.146(5) . ?
C3 O4 1.147(5) . ?
C5 O6 1.136(5) . ?
C11 O12 1.144(5) . ?
C13 O14 1.150(5) . ?
C15 O16 1.142(5) . ?
C21 O22 1.145(5) . ?
C21 Ru1 1.895(4) . ?
Ru1 C33 2.218(4) . ?
Ru1 C31 2.219(4) . ?
Ru1 C32 2.220(4) . ?
Ru1 C34 2.227(3) . ?
Ru1 C35 2.233(4) . ?
Ru1 H1 1.70(4) . ?
C31 C35 1.436(5) . ?
C31 C32 1.440(5) . ?
C31 C36 1.508(5) . ?
C32 C33 1.423(5) . ?
C32 C37 1.503(5) . ?
C33 C34 1.443(5) . ?
C33 C38 1.510(5) . ?
C34 C35 1.419(5) . ?
C34 C39 1.497(5) . ?
C35 C40 1.507(5) . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?


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
C3 Fe1 C1 96.65(18) . . ?
C3 Fe1 C5 95.88(18) . . ?
C1 Fe1 C5 99.66(19) . . ?
C3 Fe1 S1 93.35(13) . . ?
C1 Fe1 S1 107.03(14) . . ?
C5 Fe1 S1 150.49(13) . . ?
C3 Fe1 Fe2 94.61(13) . . ?
C1 Fe1 Fe2 157.74(13) . . ?
C5 Fe1 Fe2 98.20(13) . . ?
S1 Fe1 Fe2 53.05(3) . . ?
C3 Fe1 Ru1 146.06(13) . . ?
C1 Fe1 Ru1 101.07(13) . . ?
C5 Fe1 Ru1 109.23(12) . . ?
S1 Fe1 Ru1 53.84(3) . . ?
Fe2 Fe1 Ru1 60.250(18) . . ?
C3 Fe1 H1 177.7(13) . . ?
C1 Fe1 H1 82.7(13) . . ?
C5 Fe1 H1 82.1(13) . . ?
S1 Fe1 H1 89.0(13) . . ?
Fe2 Fe1 H1 86.8(12) . . ?
Ru1 Fe1 H1 36.2(12) . . ?
C11 Fe2 C13 93.83(18) . . ?
C11 Fe2 C15 95.69(19) . . ?
C13 Fe2 C15 104.66(18) . . ?
C11 Fe2 S1 94.67(14) . . ?
C13 Fe2 S1 148.16(13) . . ?
C15 Fe2 S1 104.94(14) . . ?
C11 Fe2 C21 167.61(16) . . ?
C13 Fe2 C21 74.42(15) . . ?
C15 Fe2 C21 83.78(16) . . ?
S1 Fe2 C21 97.43(10) . . ?
C11 Fe2 Fe1 100.78(14) . . ?
C13 Fe2 Fe1 94.73(12) . . ?
C15 Fe2 Fe1 153.60(13) . . ?
S1 Fe2 Fe1 53.52(3) . . ?
C21 Fe2 Fe1 84.41(9) . . ?
C11 Fe2 Ru1 149.58(14) . . ?
C13 Fe2 Ru1 111.85(12) . . ?
C15 Fe2 Ru1 93.32(13) . . ?
S1 Fe2 Ru1 54.92(3) . . ?
C21 Fe2 Ru1 42.55(9) . . ?
Fe1 Fe2 Ru1 62.462(18) . . ?
Fe2 S1 Fe1 73.43(4) . . ?
Fe2 S1 Ru1 74.09(3) . . ?
Fe1 S1 Ru1 75.69(3) . . ?
O2 C1 Fe1 178.4(4) . . ?
O4 C3 Fe1 177.5(4) . . ?
O6 C5 Fe1 179.1(4) . . ?
O12 C11 Fe2 178.9(4) . . ?
O14 C13 Fe2 179.4(4) . . ?
O16 C15 Fe2 177.8(4) . . ?
O22 C21 Ru1 160.8(3) . . ?
O22 C21 Fe2 124.4(3) . . ?
Ru1 C21 Fe2 74.34(13) . . ?
C21 Ru1 C33 92.16(15) . . ?
C21 Ru1 C31 151.43(15) . . ?
C33 Ru1 C31 62.81(14) . . ?
C21 Ru1 C32 125.91(16) . . ?
C33 Ru1 C32 37.41(14) . . ?
C31 Ru1 C32 37.85(14) . . ?
C21 Ru1 C34 89.18(15) . . ?
C33 Ru1 C34 37.90(13) . . ?
C31 Ru1 C34 62.76(13) . . ?
C32 Ru1 C34 63.01(14) . . ?
C21 Ru1 C35 120.11(16) . . ?
C33 Ru1 C35 62.57(14) . . ?
C31 Ru1 C35 37.62(14) . . ?
C32 Ru1 C35 62.89(14) . . ?
C34 Ru1 C35 37.09(13) . . ?
C21 Ru1 S1 114.04(12) . . ?
C33 Ru1 S1 124.76(10) . . ?
C31 Ru1 S1 92.59(10) . . ?
C32 Ru1 S1 92.52(10) . . ?
C34 Ru1 S1 153.90(10) . . ?
C35 Ru1 S1 125.14(11) . . ?
C21 Ru1 Fe2 63.11(12) . . ?
C33 Ru1 Fe2 123.88(10) . . ?
C31 Ru1 Fe2 141.54(10) . . ?
C32 Ru1 Fe2 120.75(10) . . ?
C34 Ru1 Fe2 148.80(10) . . ?
C35 Ru1 Fe2 173.37(10) . . ?
S1 Ru1 Fe2 50.99(3) . . ?
C21 Ru1 Fe1 93.43(12) . . ?
C33 Ru1 Fe1 173.97(10) . . ?
C31 Ru1 Fe1 112.29(10) . . ?
C32 Ru1 Fe1 136.56(10) . . ?
C34 Ru1 Fe1 144.42(10) . . ?
C35 Ru1 Fe1 116.12(10) . . ?
S1 Ru1 Fe1 50.47(3) . . ?
Fe2 Ru1 Fe1 57.288(17) . . ?
C21 Ru1 H1 85.3(13) . . ?
C33 Ru1 H1 146.2(13) . . ?
C31 Ru1 H1 107.6(13) . . ?
C32 Ru1 H1 145.4(13) . . ?
C34 Ru1 H1 108.3(13) . . ?
C35 Ru1 H1 89.8(13) . . ?
S1 Ru1 H1 86.4(12) . . ?
Fe2 Ru1 H1 84.7(13) . . ?
Fe1 Ru1 H1 36.9(12) . . ?
C35 C31 C32 107.8(3) . . ?
C35 C31 C36 126.2(4) . . ?
C32 C31 C36 125.7(4) . . ?
C35 C31 Ru1 71.7(2) . . ?
C32 C31 Ru1 71.1(2) . . ?
C36 C31 Ru1 127.3(3) . . ?
C33 C32 C31 107.7(3) . . ?
C33 C32 C37 126.1(4) . . ?
C31 C32 C37 126.2(4) . . ?
C33 C32 Ru1 71.2(2) . . ?
C31 C32 Ru1 71.0(2) . . ?
C37 C32 Ru1 125.3(3) . . ?
C32 C33 C34 108.4(3) . . ?
C32 C33 C38 126.4(3) . . ?
C34 C33 C38 125.2(4) . . ?
C32 C33 Ru1 71.4(2) . . ?
C34 C33 Ru1 71.4(2) . . ?
C38 C33 Ru1 126.0(3) . . ?
C35 C34 C33 107.7(3) . . ?
C35 C34 C39 126.5(3) . . ?
C33 C34 C39 125.6(3) . . ?
C35 C34 Ru1 71.7(2) . . ?
C33 C34 Ru1 70.7(2) . . ?
C39 C34 Ru1 127.3(3) . . ?
C34 C35 C31 108.4(3) . . ?
C34 C35 C40 125.4(4) . . ?
C31 C35 C40 126.1(4) . . ?
C34 C35 Ru1 71.2(2) . . ?
C31 C35 Ru1 70.7(2) . . ?
C40 C35 Ru1 125.1(3) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?


loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 Fe1 Fe2 C11 2.89(19) . . . . ?
C1 Fe1 Fe2 C11 -117.3(4) . . . . ?
C5 Fe1 Fe2 C11 99.52(19) . . . . ?
S1 Fe1 Fe2 C11 -87.84(14) . . . . ?
Ru1 Fe1 Fe2 C11 -152.97(14) . . . . ?
C3 Fe1 Fe2 C13 -91.93(18) . . . . ?
C1 Fe1 Fe2 C13 147.8(4) . . . . ?
C5 Fe1 Fe2 C13 4.70(17) . . . . ?
S1 Fe1 Fe2 C13 177.34(12) . . . . ?
Ru1 Fe1 Fe2 C13 112.21(12) . . . . ?
C3 Fe1 Fe2 C15 130.5(3) . . . . ?
C1 Fe1 Fe2 C15 10.3(4) . . . . ?
C5 Fe1 Fe2 C15 -132.9(3) . . . . ?
S1 Fe1 Fe2 C15 39.8(3) . . . . ?
Ru1 Fe1 Fe2 C15 -25.4(3) . . . . ?
C3 Fe1 Fe2 S1 90.73(14) . . . . ?
C1 Fe1 Fe2 S1 -29.5(3) . . . . ?
C5 Fe1 Fe2 S1 -172.64(13) . . . . ?
Ru1 Fe1 Fe2 S1 -65.13(3) . . . . ?
C3 Fe1 Fe2 C21 -165.74(16) . . . . ?
C1 Fe1 Fe2 C21 74.0(3) . . . . ?
C5 Fe1 Fe2 C21 -69.11(15) . . . . ?
S1 Fe1 Fe2 C21 103.53(10) . . . . ?
Ru1 Fe1 Fe2 C21 38.40(9) . . . . ?
C3 Fe1 Fe2 Ru1 155.87(14) . . . . ?
C1 Fe1 Fe2 Ru1 35.6(3) . . . . ?
C5 Fe1 Fe2 Ru1 -107.51(13) . . . . ?
S1 Fe1 Fe2 Ru1 65.13(3) . . . . ?
C11 Fe2 S1 Fe1 99.96(14) . . . . ?
C13 Fe2 S1 Fe1 -5.0(2) . . . . ?
C15 Fe2 S1 Fe1 -162.88(13) . . . . ?
C21 Fe2 S1 Fe1 -77.37(9) . . . . ?
Ru1 Fe2 S1 Fe1 -79.44(3) . . . . ?
C11 Fe2 S1 Ru1 179.39(14) . . . . ?
C13 Fe2 S1 Ru1 74.4(2) . . . . ?
C15 Fe2 S1 Ru1 -83.44(13) . . . . ?
C21 Fe2 S1 Ru1 2.07(9) . . . . ?
Fe1 Fe2 S1 Ru1 79.44(3) . . . . ?
C3 Fe1 S1 Fe2 -93.25(14) . . . . ?
C1 Fe1 S1 Fe2 168.75(13) . . . . ?
C5 Fe1 S1 Fe2 14.9(3) . . . . ?
Ru1 Fe1 S1 Fe2 77.33(3) . . . . ?
C3 Fe1 S1 Ru1 -170.58(14) . . . . ?
C1 Fe1 S1 Ru1 91.42(13) . . . . ?
C5 Fe1 S1 Ru1 -62.4(3) . . . . ?
Fe2 Fe1 S1 Ru1 -77.33(3) . . . . ?
C11 Fe2 C21 O22 14.9(10) . . . . ?
C13 Fe2 C21 O22 33.9(4) . . . . ?
C15 Fe2 C21 O22 -73.3(4) . . . . ?
S1 Fe2 C21 O22 -177.6(4) . . . . ?
Fe1 Fe2 C21 O22 130.4(4) . . . . ?
Ru1 Fe2 C21 O22 -175.1(5) . . . . ?
C11 Fe2 C21 Ru1 -170.0(7) . . . . ?
C13 Fe2 C21 Ru1 -151.04(18) . . . . ?
C15 Fe2 C21 Ru1 101.82(17) . . . . ?
S1 Fe2 C21 Ru1 -2.50(11) . . . . ?
Fe1 Fe2 C21 Ru1 -54.53(10) . . . . ?
O22 C21 Ru1 C33 40.3(11) . . . . ?
Fe2 C21 Ru1 C33 -127.33(11) . . . . ?
O22 C21 Ru1 C31 12.8(13) . . . . ?
Fe2 C21 Ru1 C31 -154.8(3) . . . . ?
O22 C21 Ru1 C32 57.7(11) . . . . ?
Fe2 C21 Ru1 C32 -109.92(15) . . . . ?
O22 C21 Ru1 C34 2.5(11) . . . . ?
Fe2 C21 Ru1 C34 -165.11(12) . . . . ?
O22 C21 Ru1 C35 -19.0(12) . . . . ?
Fe2 C21 Ru1 C35 173.40(11) . . . . ?
O22 C21 Ru1 S1 170.2(11) . . . . ?
Fe2 C21 Ru1 S1 2.58(12) . . . . ?
O22 C21 Ru1 Fe2 167.6(11) . . . . ?
O22 C21 Ru1 Fe1 -142.0(11) . . . . ?
Fe2 C21 Ru1 Fe1 50.40(7) . . . . ?
Fe2 S1 Ru1 C21 -2.96(13) . . . . ?
Fe1 S1 Ru1 C21 73.55(13) . . . . ?
Fe2 S1 Ru1 C33 108.13(12) . . . . ?
Fe1 S1 Ru1 C33 -175.36(12) . . . . ?
Fe2 S1 Ru1 C31 166.43(10) . . . . ?
Fe1 S1 Ru1 C31 -117.06(10) . . . . ?
Fe2 S1 Ru1 C32 128.54(10) . . . . ?
Fe1 S1 Ru1 C32 -154.95(10) . . . . ?
Fe2 S1 Ru1 C34 148.1(2) . . . . ?
Fe1 S1 Ru1 C34 -135.4(2) . . . . ?
Fe2 S1 Ru1 C35 -173.25(12) . . . . ?
Fe1 S1 Ru1 C35 -96.74(12) . . . . ?
Fe1 S1 Ru1 Fe2 76.51(3) . . . . ?
Fe2 S1 Ru1 Fe1 -76.51(3) . . . . ?
C11 Fe2 Ru1 C21 175.8(3) . . . . ?
C13 Fe2 Ru1 C21 30.17(19) . . . . ?
C15 Fe2 Ru1 C21 -77.08(19) . . . . ?
S1 Fe2 Ru1 C21 176.97(14) . . . . ?
Fe1 Fe2 Ru1 C21 113.92(13) . . . . ?
C11 Fe2 Ru1 C33 -111.1(3) . . . . ?
C13 Fe2 Ru1 C33 103.33(18) . . . . ?
C15 Fe2 Ru1 C33 -3.92(18) . . . . ?
S1 Fe2 Ru1 C33 -109.87(13) . . . . ?
C21 Fe2 Ru1 C33 73.16(18) . . . . ?
Fe1 Fe2 Ru1 C33 -172.92(12) . . . . ?
C11 Fe2 Ru1 C31 -23.3(3) . . . . ?
C13 Fe2 Ru1 C31 -168.9(2) . . . . ?
C15 Fe2 Ru1 C31 83.8(2) . . . . ?
S1 Fe2 Ru1 C31 -22.14(16) . . . . ?
C21 Fe2 Ru1 C31 160.9(2) . . . . ?
Fe1 Fe2 Ru1 C31 -85.19(16) . . . . ?
C11 Fe2 Ru1 C32 -66.6(3) . . . . ?
C13 Fe2 Ru1 C32 147.78(17) . . . . ?
C15 Fe2 Ru1 C32 40.54(18) . . . . ?
S1 Fe2 Ru1 C32 -65.41(12) . . . . ?
C21 Fe2 Ru1 C32 117.62(18) . . . . ?
Fe1 Fe2 Ru1 C32 -128.46(12) . . . . ?
C11 Fe2 Ru1 C34 -154.5(3) . . . . ?
C13 Fe2 Ru1 C34 59.9(2) . . . . ?
C15 Fe2 Ru1 C34 -47.3(2) . . . . ?
S1 Fe2 Ru1 C34 -153.30(19) . . . . ?
C21 Fe2 Ru1 C34 29.7(2) . . . . ?
Fe1 Fe2 Ru1 C34 143.65(19) . . . . ?
C11 Fe2 Ru1 S1 -1.2(3) . . . . ?
C13 Fe2 Ru1 S1 -146.80(13) . . . . ?
C15 Fe2 Ru1 S1 105.95(13) . . . . ?
C21 Fe2 Ru1 S1 -176.97(14) . . . . ?
Fe1 Fe2 Ru1 S1 -63.05(4) . . . . ?
C11 Fe2 Ru1 Fe1 61.9(3) . . . . ?
C13 Fe2 Ru1 Fe1 -83.76(13) . . . . ?
C15 Fe2 Ru1 Fe1 169.00(13) . . . . ?
S1 Fe2 Ru1 Fe1 63.05(4) . . . . ?
C21 Fe2 Ru1 Fe1 -113.92(13) . . . . ?
C3 Fe1 Ru1 C21 -101.6(3) . . . . ?
C1 Fe1 Ru1 C21 138.23(18) . . . . ?
C5 Fe1 Ru1 C21 33.79(18) . . . . ?
S1 Fe1 Ru1 C21 -118.66(12) . . . . ?
Fe2 Fe1 Ru1 C21 -54.76(12) . . . . ?
C3 Fe1 Ru1 C31 91.1(3) . . . . ?
C1 Fe1 Ru1 C31 -29.06(17) . . . . ?
C5 Fe1 Ru1 C31 -133.50(17) . . . . ?
S1 Fe1 Ru1 C31 74.04(11) . . . . ?
Fe2 Fe1 Ru1 C31 137.95(11) . . . . ?
C3 Fe1 Ru1 C32 55.0(3) . . . . ?
C1 Fe1 Ru1 C32 -65.1(2) . . . . ?
C5 Fe1 Ru1 C32 -169.6(2) . . . . ?
S1 Fe1 Ru1 C32 37.96(15) . . . . ?
Fe2 Fe1 Ru1 C32 101.87(15) . . . . ?
C3 Fe1 Ru1 C34 165.0(3) . . . . ?
C1 Fe1 Ru1 C34 44.8(2) . . . . ?
C5 Fe1 Ru1 C34 -59.6(2) . . . . ?
S1 Fe1 Ru1 C34 147.94(17) . . . . ?
Fe2 Fe1 Ru1 C34 -148.15(16) . . . . ?
C3 Fe1 Ru1 C35 132.3(3) . . . . ?
C1 Fe1 Ru1 C35 12.14(17) . . . . ?
C5 Fe1 Ru1 C35 -92.30(18) . . . . ?
S1 Fe1 Ru1 C35 115.24(12) . . . . ?
Fe2 Fe1 Ru1 C35 179.15(12) . . . . ?
C3 Fe1 Ru1 S1 17.0(2) . . . . ?
C1 Fe1 Ru1 S1 -103.10(14) . . . . ?
C5 Fe1 Ru1 S1 152.46(14) . . . . ?
Fe2 Fe1 Ru1 S1 63.91(4) . . . . ?
C3 Fe1 Ru1 Fe2 -46.9(2) . . . . ?
C1 Fe1 Ru1 Fe2 -167.01(13) . . . . ?
C5 Fe1 Ru1 Fe2 88.55(14) . . . . ?
S1 Fe1 Ru1 Fe2 -63.91(4) . . . . ?
C21 Ru1 C31 C35 -48.3(4) . . . . ?
C33 Ru1 C31 C35 -79.5(2) . . . . ?
C32 Ru1 C31 C35 -117.0(3) . . . . ?
C34 Ru1 C31 C35 -36.7(2) . . . . ?
S1 Ru1 C31 C35 152.3(2) . . . . ?
Fe2 Ru1 C31 C35 169.32(16) . . . . ?
Fe1 Ru1 C31 C35 104.3(2) . . . . ?
C21 Ru1 C31 C32 68.6(4) . . . . ?
C33 Ru1 C31 C32 37.4(2) . . . . ?
C34 Ru1 C31 C32 80.3(2) . . . . ?
C35 Ru1 C31 C32 117.0(3) . . . . ?
S1 Ru1 C31 C32 -90.8(2) . . . . ?
Fe2 Ru1 C31 C32 -73.7(3) . . . . ?
Fe1 Ru1 C31 C32 -138.70(19) . . . . ?
C21 Ru1 C31 C36 -170.3(3) . . . . ?
C33 Ru1 C31 C36 158.5(4) . . . . ?
C32 Ru1 C31 C36 121.0(4) . . . . ?
C34 Ru1 C31 C36 -158.7(4) . . . . ?
C35 Ru1 C31 C36 -122.0(4) . . . . ?
S1 Ru1 C31 C36 30.3(3) . . . . ?
Fe2 Ru1 C31 C36 47.3(4) . . . . ?
Fe1 Ru1 C31 C36 -17.7(4) . . . . ?
C35 C31 C32 C33 0.6(4) . . . . ?
C36 C31 C32 C33 175.0(4) . . . . ?
Ru1 C31 C32 C33 -62.1(3) . . . . ?
C35 C31 C32 C37 -176.9(4) . . . . ?
C36 C31 C32 C37 -2.5(6) . . . . ?
Ru1 C31 C32 C37 120.3(4) . . . . ?
C35 C31 C32 Ru1 62.8(3) . . . . ?
C36 C31 C32 Ru1 -122.9(4) . . . . ?
C21 Ru1 C32 C33 -29.5(3) . . . . ?
C31 Ru1 C32 C33 117.2(3) . . . . ?
C34 Ru1 C32 C33 37.6(2) . . . . ?
C35 Ru1 C32 C33 79.5(2) . . . . ?
S1 Ru1 C32 C33 -151.9(2) . . . . ?
Fe2 Ru1 C32 C33 -106.8(2) . . . . ?
Fe1 Ru1 C32 C33 179.79(16) . . . . ?
C21 Ru1 C32 C31 -146.6(2) . . . . ?
C33 Ru1 C32 C31 -117.2(3) . . . . ?
C34 Ru1 C32 C31 -79.5(2) . . . . ?
C35 Ru1 C32 C31 -37.7(2) . . . . ?
S1 Ru1 C32 C31 91.0(2) . . . . ?
Fe2 Ru1 C32 C31 136.00(18) . . . . ?
Fe1 Ru1 C32 C31 62.6(3) . . . . ?
C21 Ru1 C32 C37 91.9(4) . . . . ?
C33 Ru1 C32 C37 121.4(4) . . . . ?
C31 Ru1 C32 C37 -121.5(4) . . . . ?
C34 Ru1 C32 C37 159.0(4) . . . . ?
C35 Ru1 C32 C37 -159.1(4) . . . . ?
S1 Ru1 C32 C37 -30.5(3) . . . . ?
Fe2 Ru1 C32 C37 14.5(4) . . . . ?
Fe1 Ru1 C32 C37 -58.8(4) . . . . ?
C31 C32 C33 C34 -0.2(4) . . . . ?
C37 C32 C33 C34 177.4(4) . . . . ?
Ru1 C32 C33 C34 -62.2(2) . . . . ?
C31 C32 C33 C38 -176.4(4) . . . . ?
C37 C32 C33 C38 1.1(6) . . . . ?
Ru1 C32 C33 C38 121.5(4) . . . . ?
C31 C32 C33 Ru1 62.0(2) . . . . ?
C37 C32 C33 Ru1 -120.4(4) . . . . ?
C21 Ru1 C33 C32 156.5(2) . . . . ?
C31 Ru1 C33 C32 -37.9(2) . . . . ?
C34 Ru1 C33 C32 -117.6(3) . . . . ?
C35 Ru1 C33 C32 -80.4(2) . . . . ?
S1 Ru1 C33 C32 35.0(2) . . . . ?
Fe2 Ru1 C33 C32 97.8(2) . . . . ?
C21 Ru1 C33 C34 -85.9(2) . . . . ?
C31 Ru1 C33 C34 79.8(2) . . . . ?
C32 Ru1 C33 C34 117.6(3) . . . . ?
C35 Ru1 C33 C34 37.2(2) . . . . ?
S1 Ru1 C33 C34 152.62(17) . . . . ?
Fe2 Ru1 C33 C34 -144.56(18) . . . . ?
C21 Ru1 C33 C38 34.6(4) . . . . ?
C31 Ru1 C33 C38 -159.8(4) . . . . ?
C32 Ru1 C33 C38 -121.9(4) . . . . ?
C34 Ru1 C33 C38 120.5(4) . . . . ?
C35 Ru1 C33 C38 157.7(4) . . . . ?
S1 Ru1 C33 C38 -86.9(3) . . . . ?
Fe2 Ru1 C33 C38 -24.1(4) . . . . ?
C32 C33 C34 C35 -0.3(4) . . . . ?
C38 C33 C34 C35 176.0(4) . . . . ?
Ru1 C33 C34 C35 -62.5(3) . . . . ?
C32 C33 C34 C39 -175.2(4) . . . . ?
C38 C33 C34 C39 1.1(6) . . . . ?
Ru1 C33 C34 C39 122.5(4) . . . . ?
C32 C33 C34 Ru1 62.2(2) . . . . ?
C38 C33 C34 Ru1 -121.5(4) . . . . ?
C21 Ru1 C34 C35 -148.3(2) . . . . ?
C33 Ru1 C34 C35 117.1(3) . . . . ?
C31 Ru1 C34 C35 37.2(2) . . . . ?
C32 Ru1 C34 C35 80.0(2) . . . . ?
S1 Ru1 C34 C35 58.0(3) . . . . ?
Fe2 Ru1 C34 C35 -174.56(17) . . . . ?
Fe1 Ru1 C34 C35 -53.6(3) . . . . ?
C21 Ru1 C34 C33 94.6(2) . . . . ?
C31 Ru1 C34 C33 -79.9(2) . . . . ?
C32 Ru1 C34 C33 -37.2(2) . . . . ?
C35 Ru1 C34 C33 -117.1(3) . . . . ?
S1 Ru1 C34 C33 -59.2(3) . . . . ?
Fe2 Ru1 C34 C33 68.3(3) . . . . ?
Fe1 Ru1 C34 C33 -170.68(17) . . . . ?
C21 Ru1 C34 C39 -26.0(3) . . . . ?
C33 Ru1 C34 C39 -120.5(4) . . . . ?
C31 Ru1 C34 C39 159.6(4) . . . . ?
C32 Ru1 C34 C39 -157.7(4) . . . . ?
C35 Ru1 C34 C39 122.3(4) . . . . ?
S1 Ru1 C34 C39 -179.7(2) . . . . ?
Fe2 Ru1 C34 C39 -52.2(4) . . . . ?
Fe1 Ru1 C34 C39 68.8(4) . . . . ?
C33 C34 C35 C31 0.7(4) . . . . ?
C39 C34 C35 C31 175.6(3) . . . . ?
Ru1 C34 C35 C31 -61.2(3) . . . . ?
C33 C34 C35 C40 -177.9(4) . . . . ?
C39 C34 C35 C40 -3.0(6) . . . . ?
Ru1 C34 C35 C40 120.2(4) . . . . ?
C33 C34 C35 Ru1 61.9(2) . . . . ?
C39 C34 C35 Ru1 -123.2(4) . . . . ?
C32 C31 C35 C34 -0.8(4) . . . . ?
C36 C31 C35 C34 -175.2(4) . . . . ?
Ru1 C31 C35 C34 61.5(3) . . . . ?
C32 C31 C35 C40 177.7(4) . . . . ?
C36 C31 C35 C40 3.4(6) . . . . ?
Ru1 C31 C35 C40 -119.9(4) . . . . ?
C32 C31 C35 Ru1 -62.4(2) . . . . ?
C36 C31 C35 Ru1 123.3(4) . . . . ?
C21 Ru1 C35 C34 37.4(3) . . . . ?
C33 Ru1 C35 C34 -38.0(2) . . . . ?
C31 Ru1 C35 C34 -118.2(3) . . . . ?
C32 Ru1 C35 C34 -80.3(2) . . . . ?
S1 Ru1 C35 C34 -152.87(18) . . . . ?
Fe1 Ru1 C35 C34 148.58(18) . . . . ?
C21 Ru1 C35 C31 155.6(2) . . . . ?
C33 Ru1 C35 C31 80.2(2) . . . . ?
C32 Ru1 C35 C31 37.9(2) . . . . ?
C34 Ru1 C35 C31 118.2(3) . . . . ?
S1 Ru1 C35 C31 -34.6(2) . . . . ?
Fe1 Ru1 C35 C31 -93.2(2) . . . . ?
C21 Ru1 C35 C40 -83.2(4) . . . . ?
C33 Ru1 C35 C40 -158.6(4) . . . . ?
C31 Ru1 C35 C40 121.1(4) . . . . ?
C32 Ru1 C35 C40 159.1(4) . . . . ?
C34 Ru1 C35 C40 -120.6(4) . . . . ?
S1 Ru1 C35 C40 86.5(3) . . . . ?
Fe1 Ru1 C35 C40 28.0(4) . . . . ?


#----------------------------------------------------------------------------#
# END OF CIF FILE FOR SGG7                                                   #
#---------------------------------------------------------------------

