data_04src0924
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Dr. S. C. Carling / Dr. L. Martin
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          
 'C10 Cr2 O20, 4(C10 H8 S8)'
_chemical_formula_sum
 'C50 H32 Cr2 O20 S32'
_chemical_formula_weight          2082.68
 
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'
 'Cr'  'Cr'   0.3209   0.6236
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    C2/m
_symmetry_space_group_name_hall   '-C 2ym'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z'
 '-x, -y, -z'
 'x, -y, z'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z'
 
_cell_length_a                    22.831(5)
_cell_length_b                    10.900(2)
_cell_length_c                    16.916(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  124.56(3)
_cell_angle_gamma                 90.00
_cell_volume                      3466.8(17)
_cell_formula_units_Z             2
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     4177
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Plate
_exptl_crystal_colour             'Dark Brown'
_exptl_crystal_size_max           0.12
_exptl_crystal_size_mid           0.11
_exptl_crystal_size_min           0.02
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.995
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2104
_exptl_absorpt_coefficient_mu     1.352
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.8546
_exptl_absorpt_correction_T_max   0.9735
_exptl_absorpt_process_details       'SADABS V2.10 (Sheldrick, G.M., 2003)'

_diffrn_ambient_temperature           120(2)
_diffrn_radiation_wavelength           0.71073
_diffrn_radiation_type                      MoK\a
_diffrn_radiation_source                  'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator    '10cm confocal mirrors'
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method          'φ & ω scans'
_diffrn_detector_area_resol_mean   9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             23992
_diffrn_reflns_av_R_equivalents   0.0618
_diffrn_reflns_av_sigmaI/netI     0.0426
_diffrn_reflns_limit_h_min        -29
_diffrn_reflns_limit_h_max        29
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -21
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_theta_min          2.92
_diffrn_reflns_theta_max          27.48
_reflns_number_total              4172
_reflns_number_gt                 3462
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        
'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction         
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997a)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997b)' 
_computing_molecular_graphics     'ORTEP3 for Windows (Farrugia, 1997)'
_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)+(0.0356P)²+17.0594P] 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      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          4172
_refine_ls_number_parameters      346
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0652
_refine_ls_R_factor_gt            0.0507
_refine_ls_wR_factor_ref          0.1174
_refine_ls_wR_factor_gt           0.1114
_refine_ls_goodness_of_fit_ref    1.145
_refine_ls_restrained_S_all       1.145
_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
Cr1 Cr 0.04246(4) 0.0000 0.18272(6) 0.0220(2) Uani 1 2 d S . .
C1 C 0.0897(5) 0.0596(9) 0.5172(8) 0.029(2) Uani 0.50 1 d P . .
H1A H 0.0904 0.0461 0.5756 0.035 Uiso 0.50 1 calc PR . .
H1B H 0.0446 0.1019 0.4698 0.035 Uiso 0.50 1 calc PR . .
C7 C 0.0893(5) 0.0645(9) 0.4766(7) 0.0263(19) Uani 0.50 1 d P . .
H7A H 0.0461 0.1089 0.4610 0.032 Uiso 0.50 1 calc PR . .
H7B H 0.0846 0.0507 0.4154 0.032 Uiso 0.50 1 calc PR . .
C2 C 0.23218(18) 0.0621(3) 0.5783(3) 0.0229(7) Uani 1 1 d . . .
C3 C 0.3551(2) 0.0000 0.6238(3) 0.0195(10) Uani 1 2 d S . .
C4 C 0.4236(3) 0.0000 0.6438(3) 0.0195(10) Uani 1 2 d S . .
C5 C 0.53238(17) 0.0623(3) 0.6466(2) 0.0206(7) Uani 1 1 d . . .
C6 C 0.6579(4) 0.0638(7) 0.6637(7) 0.0291(17) Uani 0.50 1 d P . .
H6A H 0.6911 0.1079 0.6537 0.035 Uiso 0.50 1 calc PR . .
H6B H 0.6850 0.0347 0.7310 0.035 Uiso 0.50 1 calc PR . .
C8 C 0.6261(4) 0.0432(7) 0.5968(6) 0.0294(17) Uani 0.50 1 d P . .
H8A H 0.5871 0.0141 0.5324 0.035 Uiso 0.50 1 calc PR . .
H8B H 0.6627 0.0817 0.5910 0.035 Uiso 0.50 1 calc PR . .
S1 S 0.16213(5) 0.16034(10) 0.54772(9) 0.0412(3) Uani 1 1 d . . .
S2 S 0.31063(5) 0.13336(8) 0.60940(7) 0.0268(2) Uani 1 1 d . . .
S3 S 0.46605(4) 0.13422(8) 0.65107(7) 0.0226(2) Uani 1 1 d . . .
S4 S 0.58968(5) 0.16287(9) 0.64181(8) 0.0327(2) Uani 1 1 d . . .
C11 C 0.1893(4) 0.0503(8) 0.0655(7) 0.0294(18) Uani 0.50 1 d P . .
H11A H 0.1909 0.0311 0.1239 0.035 Uiso 0.50 1 calc PR . .
H11B H 0.1439 0.0935 0.0204 0.035 Uiso 0.50 1 calc PR . .
C17 C 0.1887(4) 0.0674(8) 0.0203(7) 0.0294(18) Uani 0.50 1 d P . .
H17A H 0.1451 0.1139 0.0006 0.035 Uiso 0.50 1 calc PR . .
H17B H 0.1875 0.0497 -0.0380 0.035 Uiso 0.50 1 calc PR . .
C12 C 0.32842(17) 0.0625(3) 0.1079(2) 0.0209(7) Uani 1 1 d . . .
C13 C 0.4392(3) 0.0000 0.1150(3) 0.0191(9) Uani 1 2 d S . .
C14 C 0.5041(3) 0.0000 0.1267(4) 0.0201(10) Uani 1 2 d S . .
C15 C 0.62093(18) -0.0624(3) 0.1492(2) 0.0231(7) Uani 1 1 d . . .
C16 C 0.7606(4) -0.0736(7) 0.2143(6) 0.0260(16) Uani 0.50 1 d P . .
H16A H 0.7779 -0.0496 0.2807 0.031 Uiso 0.50 1 calc PR . .
H16B H 0.7987 -0.1205 0.2168 0.031 Uiso 0.50 1 calc PR . .
C18 C 0.7432(4) -0.0387(7) 0.1540(6) 0.0279(18) Uani 0.50 1 d P . .
H18A H 0.7883 -0.0770 0.1709 0.034 Uiso 0.50 1 calc PR . .
H18B H 0.7168 -0.0135 0.0858 0.034 Uiso 0.50 1 calc PR . .
S11 S 0.26409(5) 0.15771(9) 0.09965(8) 0.0322(2) Uani 1 1 d . . .
S12 S 0.39715(4) 0.13409(8) 0.10988(6) 0.02106(19) Uani 1 1 d . . .
S13 S 0.54742(5) -0.13435(8) 0.13489(7) 0.0233(2) Uani 1 1 d . . .
S14 S 0.68701(5) -0.16224(11) 0.16692(8) 0.0353(3) Uani 1 1 d . . .
C21 C 0.1766(6) -0.0507(10) 0.3360(8) 0.028(2) Uani 0.50 1 d P . .
C22 C 0.1801(6) 0.0783(9) 0.3043(9) 0.034(2) Uani 0.50 1 d P . .
O21 O 0.1129(3) -0.0983(5) 0.2912(4) 0.0283(11) Uani 0.50 1 d P . .
O22 O 0.1213(3) 0.1111(5) 0.2236(4) 0.0329(13) Uani 0.50 1 d P . .
O23 O 0.2333(4) 0.1399(7) 0.3524(7) 0.060(2) Uani 0.50 1 d P . .
O24 O 0.2311(3) -0.1032(7) 0.3976(5) 0.0357(15) Uani 0.50 1 d P . .
C31 C -0.0699(4) -0.0754(7) 0.1876(6) 0.0298(17) Uani 0.50 1 d P . .
C32 C -0.0421(4) 0.0385(7) 0.2507(6) 0.0300(19) Uani 0.50 1 d P . .
O31 O -0.0360(2) -0.1073(4) 0.1503(4) 0.0227(10) Uani 0.50 1 d P . .
O32 O 0.0123(3) 0.0879(5) 0.2537(4) 0.0309(12) Uani 0.50 1 d P . .
O33 O -0.0663(3) 0.0786(7) 0.2912(5) 0.0514(18) Uani 0.50 1 d P . .
O34 O -0.1230(3) -0.1286(6) 0.1724(5) 0.0435(15) Uani 0.50 1 d P . .
C41 C 0.0244(3) -0.0540(6) 0.0110(5) 0.0216(14) Uani 0.50 1 d P . .
O41 O 0.0616(2) -0.0929(5) 0.0950(3) 0.0218(10) Uani 0.50 1 d P . .
O42 O 0.0226(2) -0.0960(4) -0.0603(3) 0.0215(10) Uani 0.50 1 d P . .
 
 
_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
Cr1 O21 1.937(5) 6 ?
Cr1 O21 1.937(5) . ?
Cr1 O31 1.940(5) . ?
Cr1 O31 1.940(5) 6 ?
Cr1 O32 1.942(5) . ?
Cr1 O32 1.942(5) 6 ?
Cr1 O22 1.942(5) . ?
Cr1 O22 1.942(5) 6 ?
Cr1 O42 2.025(5) 2 ?
Cr1 O42 2.025(5) 5 ?
Cr1 O41 2.038(5) . ?
Cr1 O41 2.038(5) 6 ?
C1 C7 1.515(10) 6 ?
C1 S1 1.799(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C7 C1 1.515(10) 6 ?
C7 S1 1.742(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C2 C2 1.354(7) 6 ?
C2 S2 1.738(3) . ?
C2 S1 1.742(3) . ?
C3 C4 1.400(6) . ?
C3 S2 1.710(3) . ?
C3 S2 1.710(3) 6 ?
C4 S3 1.720(3) . ?
C4 S3 1.720(3) 6 ?
C5 C5 1.358(7) 6 ?
C5 S4 1.744(3) . ?
C5 S3 1.744(3) . ?
C6 C8 1.495(10) 6 ?
C6 S4 1.754(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 C6 1.495(10) 6 ?
C8 S4 1.921(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C11 C17 1.489(10) 6 ?
C11 S11 1.871(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C17 C11 1.489(10) 6 ?
C17 S11 1.764(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C12 C12 1.362(7) 6 ?
C12 S12 1.736(3) . ?
C12 S11 1.739(3) . ?
C13 C14 1.378(7) . ?
C13 S12 1.724(3) . ?
C13 S12 1.724(3) 6 ?
C14 S13 1.728(3) 6 ?
C14 S13 1.728(3) . ?
C15 C15 1.360(7) 6 ?
C15 S13 1.740(4) . ?
C15 S14 1.743(3) . ?
C16 C18 1.497(10) 6 ?
C16 S14 1.694(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C18 C16 1.497(10) 6 ?
C18 S14 1.956(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C21 O24 1.220(13) . ?
C21 O21 1.307(12) . ?
C21 C22 1.523(13) . ?
C22 O23 1.212(13) . ?
C22 O22 1.309(13) . ?
C31 O34 1.231(9) . ?
C31 O31 1.293(9) . ?
C31 C32 1.521(11) . ?
C32 O33 1.181(9) . ?
C32 O32 1.328(9) . ?
C41 O41 1.246(8) . ?
C41 O42 1.268(8) . ?
C41 C41 1.516(13) 5 ?
O42 Cr1 2.025(5) 5 ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O21 Cr1 O21 67.2(3) 6 . ?
O21 Cr1 O31 137.6(2) 6 . ?
O21 Cr1 O31 94.1(2) . . ?
O21 Cr1 O31 94.1(2) 6 6 ?
O21 Cr1 O31 137.6(2) . 6 ?
O31 Cr1 O31 74.2(3) . 6 ?
O21 Cr1 O32 62.4(2) 6 . ?
O21 Cr1 O32 94.7(2) . . ?
O31 Cr1 O32 83.0(2) . . ?
O31 Cr1 O32 44.2(2) 6 . ?
O21 Cr1 O32 94.7(2) 6 6 ?
O21 Cr1 O32 62.4(2) . 6 ?
O31 Cr1 O32 44.2(2) . 6 ?
O31 Cr1 O32 83.0(2) 6 6 ?
O32 Cr1 O32 59.1(3) . 6 ?
O21 Cr1 O22 38.2(2) 6 . ?
O21 Cr1 O22 84.5(2) . . ?
O31 Cr1 O22 175.7(2) . . ?
O31 Cr1 O22 104.2(2) 6 . ?
O32 Cr1 O22 93.1(2) . . ?
O32 Cr1 O22 132.0(2) 6 . ?
O21 Cr1 O22 84.5(2) 6 6 ?
O21 Cr1 O22 38.2(2) . 6 ?
O31 Cr1 O22 104.2(2) . 6 ?
O31 Cr1 O22 175.7(2) 6 6 ?
O32 Cr1 O22 132.0(2) . 6 ?
O32 Cr1 O22 93.1(2) 6 6 ?
O22 Cr1 O22 77.1(3) . 6 ?
O21 Cr1 O42 171.0(2) 6 2 ?
O21 Cr1 O42 114.6(2) . 2 ?
O31 Cr1 O42 51.3(2) . 2 ?
O31 Cr1 O42 89.9(2) 6 2 ?
O32 Cr1 O42 125.2(2) . 2 ?
O32 Cr1 O42 93.8(2) 6 2 ?
O22 Cr1 O42 132.9(2) . 2 ?
O22 Cr1 O42 92.1(2) 6 2 ?
O21 Cr1 O42 114.6(2) 6 5 ?
O21 Cr1 O42 171.0(2) . 5 ?
O31 Cr1 O42 89.9(2) . 5 ?
O31 Cr1 O42 51.3(2) 6 5 ?
O32 Cr1 O42 93.8(2) . 5 ?
O32 Cr1 O42 125.2(2) 6 5 ?
O22 Cr1 O42 92.1(2) . 5 ?
O22 Cr1 O42 132.9(2) 6 5 ?
O42 Cr1 O42 62.2(3) 2 5 ?
O21 Cr1 O41 123.9(2) 6 . ?
O21 Cr1 O41 90.5(2) . . ?
O31 Cr1 O41 92.30(19) . . ?
O31 Cr1 O41 129.7(2) 6 . ?
O32 Cr1 O41 173.2(2) . . ?
O32 Cr1 O41 120.2(2) 6 . ?
O22 Cr1 O41 91.7(2) . . ?
O22 Cr1 O41 53.9(2) 6 . ?
O42 Cr1 O41 48.31(18) 2 . ?
O42 Cr1 O41 81.27(19) 5 . ?
O21 Cr1 O41 90.5(2) 6 6 ?
O21 Cr1 O41 123.9(2) . 6 ?
O31 Cr1 O41 129.7(2) . 6 ?
O31 Cr1 O41 92.30(19) 6 6 ?
O32 Cr1 O41 120.2(2) . 6 ?
O32 Cr1 O41 173.2(2) 6 6 ?
O22 Cr1 O41 53.9(2) . 6 ?
O22 Cr1 O41 91.7(2) 6 6 ?
O42 Cr1 O41 81.27(19) 2 6 ?
O42 Cr1 O41 48.31(18) 5 6 ?
O41 Cr1 O41 59.6(3) . 6 ?
C7 C1 S1 116.3(7) 6 . ?
C7 C1 H1A 108.2 6 . ?
S1 C1 H1A 108.2 . . ?
C7 C1 H1B 108.2 6 . ?
S1 C1 H1B 108.2 . . ?
H1A C1 H1B 107.4 . . ?
C1 C7 S1 117.7(7) 6 . ?
C1 C7 H7A 107.9 6 . ?
S1 C7 H7A 107.9 . . ?
C1 C7 H7B 107.9 6 . ?
S1 C7 H7B 107.9 . . ?
H7A C7 H7B 107.2 . . ?
C2 C2 S2 116.55(12) 6 . ?
C2 C2 S1 127.94(12) 6 . ?
S2 C2 S1 115.5(2) . . ?
C4 C3 S2 121.76(13) . . ?
C4 C3 S2 121.76(13) . 6 ?
S2 C3 S2 116.4(3) . 6 ?
C3 C4 S3 121.60(14) . . ?
C3 C4 S3 121.60(14) . 6 ?
S3 C4 S3 116.5(3) . 6 ?
C5 C5 S4 128.95(12) 6 . ?
C5 C5 S3 116.72(12) 6 . ?
S4 C5 S3 114.3(2) . . ?
C8 C6 S4 109.2(5) 6 . ?
C8 C6 H6A 109.8 6 . ?
S4 C6 H6A 109.8 . . ?
C8 C6 H6B 109.8 6 . ?
S4 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
C6 C8 S4 111.3(5) 6 . ?
C6 C8 H8A 109.4 6 . ?
S4 C8 H8A 109.4 . . ?
C6 C8 H8B 109.4 6 . ?
S4 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C2 S1 C7 101.1(3) . . ?
C2 S1 C1 104.4(3) . . ?
C3 S2 C2 95.18(18) . . ?
C4 S3 C5 94.70(18) . . ?
C5 S4 C6 101.7(3) . . ?
C5 S4 C8 95.5(3) . . ?
C17 C11 S11 116.0(6) 6 . ?
C17 C11 H11A 108.3 6 . ?
S11 C11 H11A 108.3 . . ?
C17 C11 H11B 108.3 6 . ?
S11 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C11 C17 S11 111.7(6) 6 . ?
C11 C17 H17A 109.3 6 . ?
S11 C17 H17A 109.3 . . ?
C11 C17 H17B 109.3 6 . ?
S11 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C12 C12 S12 116.73(12) 6 . ?
C12 C12 S11 126.66(12) 6 . ?
S12 C12 S11 116.5(2) . . ?
C14 C13 S12 122.01(14) . . ?
C14 C13 S12 122.01(14) . 6 ?
S12 C13 S12 115.9(3) . 6 ?
C13 C14 S13 122.07(13) . 6 ?
C13 C14 S13 122.07(13) . . ?
S13 C14 S13 115.9(3) 6 . ?
C15 C15 S13 116.79(12) 6 . ?
C15 C15 S14 128.64(12) 6 . ?
S13 C15 S14 114.5(2) . . ?
C18 C16 S14 109.6(5) 6 . ?
C18 C16 H16A 109.7 6 . ?
S14 C16 H16A 109.7 . . ?
C18 C16 H16B 109.7 6 . ?
S14 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C16 C18 S14 115.1(5) 6 . ?
C16 C18 H18A 108.5 6 . ?
S14 C18 H18A 108.5 . . ?
C16 C18 H18B 108.5 6 . ?
S14 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C12 S11 C17 98.2(3) . . ?
C12 S11 C11 103.5(3) . . ?
C13 S12 C12 95.27(18) . . ?
C14 S13 C15 95.28(18) . . ?
C16 S14 C15 104.7(3) . . ?
C15 S14 C18 96.3(2) . . ?
O24 C21 O21 124.7(10) . . ?
O24 C21 C22 120.2(11) . . ?
O21 C21 C22 115.1(10) . . ?
O23 C22 O22 126.4(10) . . ?
O23 C22 C21 120.5(12) . . ?
O22 C22 C21 113.1(10) . . ?
C21 O21 Cr1 112.5(6) . . ?
C22 O22 Cr1 113.3(6) . . ?
O34 C31 O31 124.2(8) . . ?
O34 C31 C32 120.0(7) . . ?
O31 C31 C32 115.7(7) . . ?
O33 C32 O32 124.2(8) . . ?
O33 C32 C31 124.2(8) . . ?
O32 C32 C31 111.6(6) . . ?
C31 O31 Cr1 114.4(5) . . ?
C32 O32 Cr1 115.3(5) . . ?
O41 C41 O42 126.5(6) . . ?
O41 C41 C41 118.3(8) . 5 ?
O42 C41 C41 115.2(8) . 5 ?
C41 O41 Cr1 111.9(4) . . ?
C41 O42 Cr1 113.3(4) . 5 ?
 
_diffrn_measured_fraction_theta_max    0.995
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.995
_refine_diff_density_max    0.722
_refine_diff_density_min   -0.692
_refine_diff_density_rms    0.091
