# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics
# This journal is © The Owner Societies 2013


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
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#  disseminated in any form, whether machine-readable or not,  
#  except for the purpose of generating routine backup copies 
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk 
#
#  Bona fide researchers may freely download Mercury and enCIFer
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data_NM134
_database_code_depnum_ccdc_archive 'CCDC 910638'
#TrackingRef 'NM134_P21_cifdep.cif'
#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         '2(C4 H9 O3 Re S)'
_chemical_formula_sum            'C8 H18 O6 Re2 S2'
_chemical_formula_weight         646.74
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad
#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
_cell_length_a                   5.7787(2)
_cell_length_b                   17.0131(7)
_cell_length_c                   7.9775(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.043(2)
_cell_angle_gamma                90
_cell_volume                     784.30(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2286
_cell_measurement_theta_min      3.5
_cell_measurement_theta_max      25.65
_cell_measurement_wavelength     0.71073
#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    2.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592
_exptl_special_details           
;
?
;
#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#
_exptl_absorpt_coefficient_mu    15.699
_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  0.193
_exptl_absorpt_correction_T_max  0.390
#----------------------------------------------------------------------------#
# 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  0.0421
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_number            6229
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.5
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_reflns_number_total             2811
_reflns_number_gt                2090
_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, 1999),
CRYSCAL (T. Roisnel, local program)
;
#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0409P)^2^+0.5871P] where P=(Fo^2^+2Fc^2^)/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_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_coef       0.0063(4)
_refine_ls_number_reflns         2811
_refine_ls_number_parameters     105
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0944
_refine_ls_wR_factor_gt          0.084
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.004
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(6)
_refine_diff_density_max         1.598
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.23
_iucr_refine_instructions_details 
;
.res file for SHELXL : p21.res
.................................................................
TITL import in P 1 21/n 1
CELL 0.71073 5.7787 17.0131 7.9775 90.000 90.043 90.000
ZERR 2.00 0.0002 0.0007 0.0002 0.000 0.002 0.000
LATT -1
SYMM - X, 1/2 + Y, - Z
SFAC C H O S RE
UNIT 16 36 12 4 4
MERG 2
TWIN
EADP O1 O2 O4
EADP O11 O12 O14
EADP C3 C5 C6 C7
EADP C13 C15 C16 C17
FMAP 2
PLAN 20
ACTA
BOND $H
CONF
LIST 4
WPDB -2
L.S. 4
TEMP -123.00
WGHT 0.040900 0.587100
EXTI 0.006323
BASF 0.47037
FVAR 0.43887
MOLE 1
RE1 5 0.838496 0.346457 0.499434 11.00000 0.03417 0.01827 =
0.05584 0.00037 0.00105 -0.00277
O1 3 0.969360 0.377935 0.676293 11.00000 0.05549 0.04461 =
0.08396 -0.00253 0.01892 -0.00240
O2 3 0.966217 0.384811 0.329606 11.00000 0.05549 0.04461 =
0.08396 -0.00253 0.01892 -0.00240
C3 1 0.564161 0.431894 0.497279 11.00000 0.04069 0.02029 =
0.08038 0.00315 0.00829 -0.00189
AFIX 33
H3A 2 0.465229 0.423151 0.399206 11.00000 -1.50000
H3B 2 0.630490 0.484850 0.492024 11.00000 -1.50000
H3C 2 0.471769 0.426609 0.599624 11.00000 -1.50000
AFIX 0
O4 3 0.925217 0.240670 0.500451 11.00000 0.05549 0.04461 =
0.08396 -0.00253 0.01892 -0.00240
C5 1 0.785721 0.169450 0.561214 11.00000 0.04069 0.02029 =
0.08038 0.00315 0.00829 -0.00189
AFIX 13
H5 2 0.760534 0.170177 0.685208 11.00000 -1.20000
AFIX 0
C6 1 0.913104 0.093698 0.501927 11.00000 0.04069 0.02029 =
0.08038 0.00315 0.00829 -0.00189
AFIX 33
H6A 2 1.056292 0.087183 0.566345 11.00000 -1.50000
H6B 2 0.950259 0.098278 0.382485 11.00000 -1.50000
H6C 2 0.812891 0.047983 0.519656 11.00000 -1.50000
AFIX 0
C7 1 0.566347 0.183240 0.465230 11.00000 0.04069 0.02029 =
0.08038 0.00315 0.00829 -0.00189
AFIX 23
H7A 2 0.444642 0.146394 0.503292 11.00000 -1.20000
H7B 2 0.592795 0.174697 0.343994 11.00000 -1.20000
AFIX 0
S2 4 -0.021550 0.154692 0.997539 11.00000 0.01818 0.05276 =
0.08736 -0.00565 -0.01009 -0.00033
MOLE 2
RE2 5 0.339081 0.094054 1.000559 11.00000 0.02937 0.02596 =
0.05688 0.00038 -0.00135 0.00348
O11 3 0.448677 0.054191 1.180559 11.00000 0.04193 0.02525 =
0.08821 -0.00482 -0.01859 0.00781
O12 3 0.450378 0.059735 0.818187 11.00000 0.04193 0.02525 =
0.08821 -0.00482 -0.01859 0.00781
C13 1 0.097286 -0.003766 0.997684 11.00000 0.04680 0.02068 =
0.08089 0.00485 0.00029 0.00195
AFIX 33
H13A 2 -0.002410 -0.001019 1.096834 11.00000 -1.50000
H13B 2 0.183372 -0.053394 0.998668 11.00000 -1.50000
H13C 2 0.001855 -0.000999 0.896254 11.00000 -1.50000
AFIX 0
O14 3 0.425318 0.200845 1.000722 11.00000 0.04193 0.02525 =
0.08821 -0.00482 -0.01859 0.00781
C15 1 0.284132 0.266524 0.940353 11.00000 0.04680 0.02068 =
0.08089 0.00485 0.00029 0.00195
AFIX 13
H15 2 0.261003 0.265749 0.816124 11.00000 -1.20000
AFIX 0
C16 1 0.422521 0.336767 0.999529 11.00000 0.04680 0.02068 =
0.08089 0.00485 0.00029 0.00195
AFIX 33
H16A 2 0.564945 0.340935 0.933513 11.00000 -1.50000
H16B 2 0.461832 0.330191 1.118224 11.00000 -1.50000
H16C 2 0.330408 0.384664 0.985172 11.00000 -1.50000
AFIX 0
C17 1 0.062416 0.256595 1.036247 11.00000 0.04680 0.02068 =
0.08089 0.00485 0.00029 0.00195
AFIX 23
H17A 2 -0.057598 0.293316 0.994828 11.00000 -1.20000
H17B 2 0.087120 0.266002 1.157413 11.00000 -1.20000
AFIX 0
S1 4 0.477543 0.283470 0.502822 11.00000 0.04242 0.02529 =
0.08394 -0.00473 0.01203 -0.00733
HKLF 4
REM import in P 1 21/n 1
REM R1 = 0.0355 for 2090 Fo > 4sig(Fo) and 0.0504 for all 2811 data
REM 105 parameters refined using 1 restraints
END
WGHT 0.0411 0.4658
REM Highest difference peak 1.60, deepest hole -1.42, 1-sigma level 0.23
Q1 1 0.8357 0.3984 0.5007 11.00000 0.05 1.60
Q2 1 0.8358 0.2956 0.5007 11.00000 0.05 1.59
Q3 1 0.3362 0.0419 1.0028 11.00000 0.05 1.49
Q4 1 0.3397 0.1448 1.0032 11.00000 0.05 1.46
Q5 1 0.4201 0.2014 0.9545 11.00000 0.05 1.16
Q6 1 0.9198 0.2387 0.4574 11.00000 0.05 1.16
Q7 1 0.9149 0.2409 0.5422 11.00000 0.05 1.10
Q8 1 0.4134 0.1985 1.0403 11.00000 0.05 1.09
Q9 1 0.8753 0.3780 0.7358 11.00000 0.05 0.96
Q10 1 0.3732 0.0613 1.2362 11.00000 0.05 0.93
Q11 1 0.7787 0.1626 0.4301 11.00000 0.05 0.92
Q12 1 0.8646 0.3778 0.2695 11.00000 0.05 0.92
Q13 1 0.7513 0.3470 0.5708 11.00000 0.05 0.91
Q14 1 0.2833 0.2568 1.0725 11.00000 0.05 0.91
Q15 1 0.3621 0.0614 0.7691 11.00000 0.05 0.83
Q16 1 0.2284 0.0921 1.0553 11.00000 0.05 0.77
Q17 1 0.4166 0.3335 0.9251 11.00000 0.05 0.67
Q18 1 0.9001 0.3490 0.5212 11.00000 0.05 0.66
Q19 1 0.7505 0.0361 0.4100 11.00000 0.05 0.64
Q20 1 0.9164 0.1051 0.4263 11.00000 0.05 0.64
;
#----------------------------------------------------------------------------#
# 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'
Re Re -1.0185 7.231 '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 0.83850(13) 0.34646(3) 0.49943(9) 0.0361(3) Uani 1 1 d . . .
O1 O 0.969(2) 0.3779(11) 0.6763(17) 0.061(3) Uani 1 1 d . . .
O2 O 0.966(2) 0.3848(11) 0.3296(18) 0.061(3) Uani 1 1 d . . .
C3 C 0.564(3) 0.4319(13) 0.497(2) 0.047(2) Uani 1 1 d . . .
H3A H 0.4652 0.4232 0.3992 0.071 Uiso 1 1 calc R . .
H3B H 0.6305 0.4849 0.492 0.071 Uiso 1 1 calc R . .
H3C H 0.4718 0.4266 0.5996 0.071 Uiso 1 1 calc R . .
O4 O 0.925(3) 0.2407(15) 0.500(2) 0.061(3) Uani 1 1 d . . .
C5 C 0.786(2) 0.1695(10) 0.561(2) 0.047(2) Uani 1 1 d . . .
H5 H 0.7605 0.1702 0.6852 0.057 Uiso 1 1 calc R . .
C6 C 0.913(3) 0.0937(15) 0.502(2) 0.047(2) Uani 1 1 d . . .
H6A H 1.0563 0.0872 0.5663 0.071 Uiso 1 1 calc R . .
H6B H 0.9503 0.0983 0.3825 0.071 Uiso 1 1 calc R . .
H6C H 0.8129 0.048 0.5197 0.071 Uiso 1 1 calc R . .
C7 C 0.566(2) 0.1832(11) 0.465(2) 0.047(2) Uani 1 1 d . . .
H7A H 0.4446 0.1464 0.5033 0.057 Uiso 1 1 calc R . .
H7B H 0.5928 0.1747 0.344 0.057 Uiso 1 1 calc R . .
S2 S -0.0215(12) 0.1547(6) 0.9975(9) 0.053(2) Uani 1 1 d . . .
Re2 Re 0.33908(13) 0.09405(3) 1.00056(10) 0.0374(3) Uani 1 1 d . . .
O11 O 0.4487(18) 0.0542(10) 1.1806(16) 0.052(3) Uani 1 1 d . . .
O12 O 0.4504(18) 0.0597(10) 0.8182(16) 0.052(3) Uani 1 1 d . . .
C13 C 0.097(3) -0.0038(14) 0.998(2) 0.049(2) Uani 1 1 d . . .
H13A H -0.0024 -0.001 1.0968 0.074 Uiso 1 1 calc R . .
H13B H 0.1834 -0.0534 0.9987 0.074 Uiso 1 1 calc R . .
H13C H 0.0019 -0.001 0.8963 0.074 Uiso 1 1 calc R . .
O14 O 0.425(2) 0.2008(12) 1.0007(19) 0.052(3) Uani 1 1 d . . .
C15 C 0.284(2) 0.2665(10) 0.940(3) 0.049(2) Uani 1 1 d . . .
H15 H 0.261 0.2657 0.8161 0.059 Uiso 1 1 calc R . .
C16 C 0.423(4) 0.3368(15) 1.000(2) 0.049(2) Uani 1 1 d . . .
H16A H 0.5649 0.3409 0.9335 0.074 Uiso 1 1 calc R . .
H16B H 0.4618 0.3302 1.1182 0.074 Uiso 1 1 calc R . .
H16C H 0.3304 0.3847 0.9852 0.074 Uiso 1 1 calc R . .
C17 C 0.062(3) 0.2566(11) 1.036(2) 0.049(2) Uani 1 1 d . . .
H17A H -0.0576 0.2933 0.9948 0.059 Uiso 1 1 calc R . .
H17B H 0.0871 0.266 1.1574 0.059 Uiso 1 1 calc R . .
S1 S 0.4775(14) 0.2835(6) 0.5028(9) 0.0505(19) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Re1 0.0342(5) 0.0183(6) 0.0558(7) 0.0004(6) 0.0011(3) -0.0028(7)
O1 0.055(5) 0.045(8) 0.084(7) -0.003(6) 0.019(4) -0.002(5)
O2 0.055(5) 0.045(8) 0.084(7) -0.003(6) 0.019(4) -0.002(5)
C3 0.041(4) 0.020(6) 0.080(6) 0.003(4) 0.008(3) -0.002(3)
O4 0.055(5) 0.045(8) 0.084(7) -0.003(6) 0.019(4) -0.002(5)
C5 0.041(4) 0.020(6) 0.080(6) 0.003(4) 0.008(3) -0.002(3)
C6 0.041(4) 0.020(6) 0.080(6) 0.003(4) 0.008(3) -0.002(3)
C7 0.041(4) 0.020(6) 0.080(6) 0.003(4) 0.008(3) -0.002(3)
S2 0.018(3) 0.053(6) 0.087(4) -0.006(5) -0.010(2) 0.000(3)
Re2 0.0294(4) 0.0260(7) 0.0569(7) 0.0004(6) -0.0013(3) 0.0035(7)
O11 0.042(5) 0.025(6) 0.088(7) -0.005(5) -0.019(4) 0.008(4)
O12 0.042(5) 0.025(6) 0.088(7) -0.005(5) -0.019(4) 0.008(4)
C13 0.047(5) 0.021(6) 0.081(6) 0.005(4) 0.000(4) 0.002(4)
O14 0.042(5) 0.025(6) 0.088(7) -0.005(5) -0.019(4) 0.008(4)
C15 0.047(5) 0.021(6) 0.081(6) 0.005(4) 0.000(4) 0.002(4)
C16 0.047(5) 0.021(6) 0.081(6) 0.005(4) 0.000(4) 0.002(4)
C17 0.047(5) 0.021(6) 0.081(6) 0.005(4) 0.000(4) 0.002(4)
S1 0.042(4) 0.025(5) 0.084(4) -0.005(4) 0.012(3) -0.007(4)
#----------------------------------------------------------------------------#
# 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 O2 1.676(15) . ?
Re1 O1 1.688(15) . ?
Re1 O4 1.87(2) . ?
Re1 C3 2.15(2) . ?
Re1 S1 2.345(8) . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
O4 C5 1.53(3) . ?
C5 C7 1.50(2) . ?
C5 C6 1.56(3) . ?
C5 H5 1 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 S1 1.81(2) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
S2 C17 1.83(2) . ?
S2 Re2 2.325(7) . ?
Re2 O12 1.695(14) . ?
Re2 O11 1.709(13) . ?
Re2 O14 1.88(2) . ?
Re2 C13 2.17(2) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
O14 C15 1.46(2) . ?
C15 C17 1.50(2) . ?
C15 C16 1.51(3) . ?
C15 H15 1 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Re1 O1 110.8(7) . . ?
O2 Re1 O4 105.1(8) . . ?
O1 Re1 O4 100.5(8) . . ?
O2 Re1 C3 93.2(8) . . ?
O1 Re1 C3 97.0(7) . . ?
O4 Re1 C3 148.1(7) . . ?
O2 Re1 S1 125.4(5) . . ?
O1 Re1 S1 122.2(5) . . ?
O4 Re1 S1 78.4(6) . . ?
C3 Re1 S1 69.7(5) . . ?
Re1 C3 H3A 109.5 . . ?
Re1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Re1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 O4 Re1 128.4(11) . . ?
C7 C5 O4 99.2(14) . . ?
C7 C5 C6 112.0(15) . . ?
O4 C5 C6 108.0(13) . . ?
C7 C5 H5 112.3 . . ?
O4 C5 H5 112.3 . . ?
C6 C5 H5 112.3 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 S1 107.7(12) . . ?
C5 C7 H7A 110.2 . . ?
S1 C7 H7A 110.2 . . ?
C5 C7 H7B 110.2 . . ?
S1 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
C17 S2 Re2 100.5(6) . . ?
O12 Re2 O11 116.3(7) . . ?
O12 Re2 O14 103.4(8) . . ?
O11 Re2 O14 106.5(7) . . ?
O12 Re2 C13 88.4(7) . . ?
O11 Re2 C13 86.7(6) . . ?
O14 Re2 C13 155.3(6) . . ?
O12 Re2 S2 119.0(4) . . ?
O11 Re2 S2 121.1(4) . . ?
O14 Re2 S2 79.0(5) . . ?
C13 Re2 S2 76.3(5) . . ?
Re2 C13 H13A 109.5 . . ?
Re2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Re2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 O14 Re2 126.0(10) . . ?
O14 C15 C17 102.8(14) . . ?
O14 C15 C16 101.9(14) . . ?
C17 C15 C16 112.4(15) . . ?
O14 C15 H15 112.9 . . ?
C17 C15 H15 112.9 . . ?
C16 C15 H15 112.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 S2 104.3(13) . . ?
C15 C17 H17A 110.9 . . ?
S2 C17 H17A 110.9 . . ?
C15 C17 H17B 110.9 . . ?
S2 C17 H17B 110.9 . . ?
H17A C17 H17B 108.9 . . ?
C7 S1 Re1 100.2(6) . . ?
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
O2 Re1 O4 C5 -146.8(15) . . . . ?
O1 Re1 O4 C5 98.1(16) . . . . ?
C3 Re1 O4 C5 -24(2) . . . . ?
S1 Re1 O4 C5 -22.9(15) . . . . ?
Re1 O4 C5 C7 52(2) . . . . ?
Re1 O4 C5 C6 168.6(14) . . . . ?
O4 C5 C7 S1 -51.0(15) . . . . ?
C6 C5 C7 S1 -164.7(12) . . . . ?
C17 S2 Re2 O12 -109.2(9) . . . . ?
C17 S2 Re2 O11 92.9(10) . . . . ?
C17 S2 Re2 O14 -9.9(8) . . . . ?
C17 S2 Re2 C13 170.5(8) . . . . ?
O12 Re2 O14 C15 94.1(16) . . . . ?
O11 Re2 O14 C15 -142.8(15) . . . . ?
C13 Re2 O14 C15 -23(2) . . . . ?
S2 Re2 O14 C15 -23.4(14) . . . . ?
Re2 O14 C15 C17 54(2) . . . . ?
Re2 O14 C15 C16 170.5(15) . . . . ?
O14 C15 C17 S2 -52.5(16) . . . . ?
C16 C15 C17 S2 -161.3(13) . . . . ?
Re2 S2 C17 C15 37.7(13) . . . . ?
C5 C7 S1 Re1 39.1(12) . . . . ?
O2 Re1 S1 C7 90.4(11) . . . . ?
O1 Re1 S1 C7 -105.1(10) . . . . ?
O4 Re1 S1 C7 -10.0(8) . . . . ?
C3 Re1 S1 C7 169.4(8) . . . . ?