data_2971_a
_audit_creation_method
;FinalCif 2024.9-0 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_publ_section_references          ?
_shelx_SHELXL_version_number      '2019/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_formula_sum             'C15 H12 O5 S'
_chemical_formula_moiety          ?
_chemical_formula_weight          304.31
_chemical_melting_point           ?
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/c'
_space_group_name_Hall            '-P 2ybc'
_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                    11.9241(3)
_cell_length_b                    16.2376(4)
_cell_length_c                    7.1175(2)
_cell_angle_alpha                 90
_cell_angle_beta                  95.5050(10)
_cell_angle_gamma                 90
_cell_volume                      1371.73(6)
_cell_formula_units_Z             4
_cell_measurement_temperature     100.14999999999998
_cell_measurement_reflns_used     9984
_cell_measurement_theta_min       3.1372
_cell_measurement_theta_max       28.22
_cell_measurement_wavelength      0.71073
_exptl_crystal_description        plate
_exptl_crystal_colour             'clear light colourless'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.474
_exptl_crystal_F_000              632
_exptl_crystal_size_max           0.183
_exptl_crystal_size_mid           0.12
_exptl_crystal_size_min           0.094
_exptl_absorpt_coefficient_mu     0.255
_exptl_absorpt_correction_type    Multi-Scan
_exptl_absorpt_correction_T_min   0.955
_exptl_absorpt_correction_T_max   0.976
_exptl_absorpt_process_details
;Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details    ?
_exptl_bruker_absorpt_correction_T_ratio 0.9462
_shelx_estimated_absorpt_T_min    0.955
_shelx_estimated_absorpt_T_max    0.976
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_special_details            ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_monochromator   'multilayer mirror'
_bruker_diffrn_measurement_temperature_device 'Oxford Cryostream 1000'
_diffrn_radiation_probe           ?
_diffrn_source                    'microfocus sealed tube'
_diffrn_source_type               'INCOATEC I\mS 3.0'
_diffrn_source_target             Mo
_diffrn_source_voltage            50
_diffrn_source_current            1.4
_diffrn_detector                  CPAD
_diffrn_detector_type             'Bruker PHOTON III'
_diffrn_detector_area_resol_mean  7.391
_diffrn_measurement_device        'FIXED CHI diffractometer'
_diffrn_measurement_device_type   'Bruker D8 QUEST'
_diffrn_measurement_method        'ω and φ scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details
;<Phi   scan: start=   0.0; len= 180.0; end= 180.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   0.000 deg omega= 360.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start= 180.0; len= 180.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   0.000 deg omega= 360.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Omega scan: start=   5.0; len= 106.0; end= 111.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   3.195 deg phi= 216.000 deg chi= -44.500 deg] 
measure for 4.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  66.0; end= 390.6 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  11.079 deg phi= 252.000 deg chi=  68.500 deg] 
measure for 4.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   5.0; len= 106.0; end= 111.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   3.195 deg phi=   0.000 deg chi= -44.500 deg] 
measure for 4.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  66.0; end= 390.6 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  11.079 deg phi=  36.000 deg chi=  68.500 deg] 
measure for 4.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   5.0; len= 106.0; end= 111.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   3.195 deg phi= 144.000 deg chi= -44.500 deg] 
measure for 4.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start=  15.7; len= 104.5; end= 120.2 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   3.195 deg omega= 270.316 deg chi=  24.000 deg] 
measure for 4.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  66.0; end= 390.6 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  11.079 deg phi= 108.000 deg chi=  68.500 deg] 
measure for 4.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   5.0; len= 106.0; end= 111.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   3.195 deg phi= 288.000 deg chi= -44.500 deg] 
measure for 4.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  47.0; end= 371.6 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   1.597 deg phi= 360.000 deg chi=  68.500 deg] 
measure for 4.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  66.0; end= 390.6 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  11.079 deg phi= 180.000 deg chi=  68.500 deg] 
measure for 4.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start= 223.7; len= 232.5; end= 456.2 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   3.195 deg omega= 359.214 deg chi= -24.000 deg] 
measure for 4.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start=   0.0; len= 180.0; end= 180.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   0.000 deg omega= 360.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
;
_diffrn_measurement_bruker_total_exposure_time 9116.0
_diffrn_reflns_number             44280
_diffrn_reflns_av_unetI/netI      0.0298
_diffrn_reflns_av_R_equivalents   0.049
_diffrn_reflns_theta_min          2.125
_diffrn_reflns_theta_max          28.319
_diffrn_reflns_theta_full         25.242
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -21
_diffrn_reflns_limit_k_max        21
_diffrn_reflns_limit_l_min        -9
_diffrn_reflns_limit_l_max        9
_diffrn_reflns_reduction_process  narrow-frame
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_bruker_av_norm_I   2647.06
_diffrn_reflns_bruker_number_gt   44592
_reflns_number_total              3400
_reflns_number_gt                 3094
_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        'Bruker Instrument Service v8.5.4.0'
_computing_cell_refinement        'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_reduction         'SAINT V8.41 (Bruker AXS LLC)'
_computing_structure_solution     'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement   'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics     'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material   ?
_computing_bruker_data_scaling    'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      'Intrinsic Phasing'
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_number_reflns          3400
_refine_ls_number_parameters      192
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0429
_refine_ls_R_factor_gt            0.0394
_refine_ls_wR_factor_ref          0.1418
_refine_ls_wR_factor_gt           0.1372
_refine_ls_goodness_of_fit_ref    1.202
_refine_ls_restrained_S_all       1.202
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
_refine_diff_density_max          0.529
_refine_diff_density_min          -0.219
_refine_diff_density_rms          0.074
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .

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'

_geom_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.
;
_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_
_bruker_diffrn_runs_axis
_bruker_diffrn_runs_distance
_bruker_diffrn_runs_theta
_bruker_diffrn_runs_omega
_bruker_diffrn_runs_phi
_bruker_diffrn_runs_chi
_bruker_diffrn_runs_width
_bruker_diffrn_runs_images
_bruker_diffrn_runs_time
_bruker_diffrn_runs_wavelength
_bruker_diffrn_runs_voltage
_bruker_diffrn_runs_current
_bruker_diffrn_runs_temperature
Phi   40.0 0.0     0.0             0.0      54.74 1.0 180 1.0 0.71073 50.0 1.4 100.14999999999998
Phi   40.0 0.0     0.0             180.0    54.74 1.0 180 1.0 0.71073 50.0 1.4 100.14999999999998
Omega 40.0 3.195   4.974           -144.0   -44.5 0.5 212 4.0 0.71073 50.0 1.4 100.14999999999998
Omega 40.0 11.0795 -35.394         252.0    68.5  0.5 132 4.0 0.71073 50.0 1.4 100.14999999999998
Omega 40.0 3.195   4.974           0.0      -44.5 0.5 212 4.0 0.71073 50.0 1.4 100.14999999999998
Omega 40.0 11.0795 -35.394         36.0     68.5  0.5 132 4.0 0.71073 50.0 1.4 100.14999999999998
Omega 40.0 3.195   4.974           144.0    -44.5 0.5 212 4.0 0.71073 50.0 1.4 100.14999999999998
Phi   40.0 3.195   -89.684         15.717   24.0  0.5 209 4.0 0.71073 50.0 1.4 100.14999999999998
Omega 40.0 11.0795 -35.394         108.0    68.5  0.5 132 4.0 0.71073 50.0 1.4 100.14999999999998
Omega 40.0 3.195   4.974           -72.0    -44.5 0.5 212 4.0 0.71073 50.0 1.4 100.14999999999998
Omega 40.0 1.5975  -35.394         0.0      68.5  0.5 94  4.0 0.71073 50.0 1.4 100.14999999999998
Omega 40.0 11.0795 -35.394         180.0    68.5  0.5 132 4.0 0.71073 50.0 1.4 100.14999999999998
Phi   40.0 3.195   -0.7858857255040429 -136.283 -24.0 0.5 465 4.0 0.71073 50.0 1.4 100.14999999999998

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 0.68909(10) 0.33623(7) 0.22125(17) 0.0173(3)   Uani 1 1 d    . . . . .
C2   C 0.78157(10) 0.29076(7) 0.31525(17) 0.0193(3)   Uani 1 1 d    . . . . .
H2   H 0.772610    0.246782   0.400567    0.023       Uiso 1 1 calc R U . . .
C3   C 0.88412(11) 0.31787(8) 0.26817(18) 0.0208(3)   Uani 1 1 d    . . . . .
H3   H 0.954473    0.295329   0.316964    0.025       Uiso 1 1 calc R U . . .
C4   C 0.72573(10) 0.39606(7) 0.10509(17) 0.0187(3)   Uani 1 1 d    . . . . .
H4   H 0.676958    0.432213   0.030919    0.022       Uiso 1 1 calc R U . . .
C5   C 0.56984(10) 0.31642(7) 0.23940(16) 0.0166(3)   Uani 1 1 d    . . . . .
C6   C 0.48665(10) 0.37791(7) 0.24746(16) 0.0165(3)   Uani 1 1 d    . . . . .
C7   C 0.37295(10) 0.35527(7) 0.24952(16) 0.0160(3)   Uani 1 1 d    . . . . .
C8   C 0.34261(10) 0.27232(7) 0.25099(16) 0.0163(3)   Uani 1 1 d    . . . . .
C9   C 0.42621(11) 0.21182(7) 0.24780(17) 0.0183(3)   Uani 1 1 d    . . . . .
H9   H 0.406033    0.155265   0.250635    0.022       Uiso 1 1 calc R U . . .
C10  C 0.53738(10) 0.23357(7) 0.24058(17) 0.0187(3)   Uani 1 1 d    . . . . .
H10  H 0.592807    0.191764   0.236340    0.022       Uiso 1 1 calc R U . . .
C11  C 0.51973(10) 0.46591(8) 0.26971(17) 0.0190(3)   Uani 1 1 d    . . . . .
H11  H 0.595653    0.477843   0.314229    0.023       Uiso 1 1 calc R U . . .
C12  C 0.28288(10) 0.42118(7) 0.24050(16) 0.0170(3)   Uani 1 1 d    . . . . .
C13  C 0.18348(13) 0.51506(9) 0.4083(2)   0.0318(3)   Uani 1 1 d    . . . . .
H13A H 0.205751    0.562239   0.334452    0.048       Uiso 1 1 calc R U . . .
H13B H 0.175136    0.532702   0.537877    0.048       Uiso 1 1 calc R U . . .
H13C H 0.111607    0.493078   0.351145    0.048       Uiso 1 1 calc R U . . .
C14  C 0.22286(10) 0.24865(7) 0.26356(16) 0.0177(3)   Uani 1 1 d    . . . . .
C15  C 0.09411(12) 0.13962(8) 0.2588(2)   0.0295(3)   Uani 1 1 d    . . . . .
H15A H 0.044121    0.161843   0.153587    0.044       Uiso 1 1 calc R U . . .
H15B H 0.068606    0.158318   0.378483    0.044       Uiso 1 1 calc R U . . .
H15C H 0.092540    0.079306   0.253994    0.044       Uiso 1 1 calc R U . . .
O1   O 0.45663(8)  0.52326(6) 0.23503(15) 0.0269(2)   Uani 1 1 d    . . . . .
O2   O 0.26886(7)  0.45192(6) 0.41031(12) 0.0220(2)   Uani 1 1 d    . . . . .
O3   O 0.20722(8)  0.16806(5) 0.24446(15) 0.0256(2)   Uani 1 1 d    . . . . .
O4   O 0.23165(8)  0.44271(6) 0.09565(13) 0.0240(2)   Uani 1 1 d    . . . . .
O5   O 0.14897(8)  0.29672(6) 0.28998(16) 0.0318(3)   Uani 1 1 d    . . . . .
S1   S 0.86912(3)  0.39788(2) 0.10956(4)  0.02192(15) Uani 1 1 d    . . . . .


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  C4   1.3739(17) . ?
C1  C2   1.4378(16) . ?
C1  C5   1.4756(16) . ?
C2  C3   1.3711(17) . ?
C2  H2   0.9500     . ?
C3  S1   1.7191(13) . ?
C3  H3   0.9500     . ?
C4  S1   1.7073(13) . ?
C4  H4   0.9500     . ?
C5  C10  1.4000(17) . ?
C5  C6   1.4125(16) . ?
C6  C7   1.4063(16) . ?
C6  C11  1.4868(17) . ?
C7  C8   1.3949(17) . ?
C7  C12  1.5132(16) . ?
C8  C9   1.4014(16) . ?
C8  C14  1.4897(16) . ?
C9  C10  1.3775(17) . ?
C9  H9   0.9500     . ?
C10 H10  0.9500     . ?
C11 O1   1.2076(16) . ?
C11 H11  0.9500     . ?
C12 O4   1.1990(15) . ?
C12 O2   1.3330(15) . ?
C13 O2   1.4439(16) . ?
C13 H13A 0.9800     . ?
C13 H13B 0.9800     . ?
C13 H13C 0.9800     . ?
C14 O5   1.2052(15) . ?
C14 O3   1.3270(15) . ?
C15 O3   1.4384(16) . ?
C15 H15A 0.9800     . ?
C15 H15B 0.9800     . ?
C15 H15C 0.9800     . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4   C1  C2   111.67(11) . . ?
C4   C1  C5   124.86(11) . . ?
C2   C1  C5   123.35(11) . . ?
C3   C2  C1   112.55(11) . . ?
C3   C2  H2   123.7      . . ?
C1   C2  H2   123.7      . . ?
C2   C3  S1   111.35(9)  . . ?
C2   C3  H3   124.3      . . ?
S1   C3  H3   124.3      . . ?
C1   C4  S1   112.13(9)  . . ?
C1   C4  H4   123.9      . . ?
S1   C4  H4   123.9      . . ?
C10  C5  C6   118.90(11) . . ?
C10  C5  C1   118.65(11) . . ?
C6   C5  C1   122.40(11) . . ?
C7   C6  C5   119.81(11) . . ?
C7   C6  C11  119.76(11) . . ?
C5   C6  C11  120.24(11) . . ?
C8   C7  C6   120.24(11) . . ?
C8   C7  C12  119.98(11) . . ?
C6   C7  C12  119.72(10) . . ?
C7   C8  C9   119.43(11) . . ?
C7   C8  C14  120.02(11) . . ?
C9   C8  C14  120.50(11) . . ?
C10  C9  C8   120.63(11) . . ?
C10  C9  H9   119.7      . . ?
C8   C9  H9   119.7      . . ?
C9   C10 C5   120.95(11) . . ?
C9   C10 H10  119.5      . . ?
C5   C10 H10  119.5      . . ?
O1   C11 C6   124.44(12) . . ?
O1   C11 H11  117.8      . . ?
C6   C11 H11  117.8      . . ?
O4   C12 O2   124.93(11) . . ?
O4   C12 C7   122.95(11) . . ?
O2   C12 C7   112.13(10) . . ?
O2   C13 H13A 109.5      . . ?
O2   C13 H13B 109.5      . . ?
H13A C13 H13B 109.5      . . ?
O2   C13 H13C 109.5      . . ?
H13A C13 H13C 109.5      . . ?
H13B C13 H13C 109.5      . . ?
O5   C14 O3   123.84(12) . . ?
O5   C14 C8   124.17(11) . . ?
O3   C14 C8   111.99(10) . . ?
O3   C15 H15A 109.5      . . ?
O3   C15 H15B 109.5      . . ?
H15A C15 H15B 109.5      . . ?
O3   C15 H15C 109.5      . . ?
H15A C15 H15C 109.5      . . ?
H15B C15 H15C 109.5      . . ?
C12  O2  C13  113.99(10) . . ?
C14  O3  C15  115.65(10) . . ?
C4   S1  C3   92.30(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
C4  C1  C2  C3  0.36(15)    . . . . ?
C5  C1  C2  C3  176.54(11)  . . . . ?
C1  C2  C3  S1  -0.31(13)   . . . . ?
C2  C1  C4  S1  -0.24(13)   . . . . ?
C5  C1  C4  S1  -176.36(9)  . . . . ?
C4  C1  C5  C10 135.44(13)  . . . . ?
C2  C1  C5  C10 -40.24(17)  . . . . ?
C4  C1  C5  C6  -41.79(18)  . . . . ?
C2  C1  C5  C6  142.53(12)  . . . . ?
C10 C5  C6  C7  -2.31(17)   . . . . ?
C1  C5  C6  C7  174.91(10)  . . . . ?
C10 C5  C6  C11 172.63(10)  . . . . ?
C1  C5  C6  C11 -10.14(17)  . . . . ?
C5  C6  C7  C8  2.48(17)    . . . . ?
C11 C6  C7  C8  -172.49(11) . . . . ?
C5  C6  C7  C12 -174.54(11) . . . . ?
C11 C6  C7  C12 10.49(16)   . . . . ?
C6  C7  C8  C9  -0.86(17)   . . . . ?
C12 C7  C8  C9  176.15(11)  . . . . ?
C6  C7  C8  C14 176.73(10)  . . . . ?
C12 C7  C8  C14 -6.26(16)   . . . . ?
C7  C8  C9  C10 -0.91(18)   . . . . ?
C14 C8  C9  C10 -178.49(10) . . . . ?
C8  C9  C10 C5  1.06(18)    . . . . ?
C6  C5  C10 C9  0.56(18)    . . . . ?
C1  C5  C10 C9  -176.77(11) . . . . ?
C7  C6  C11 O1  -22.92(18)  . . . . ?
C5  C6  C11 O1  162.13(12)  . . . . ?
C8  C7  C12 O4  -82.50(15)  . . . . ?
C6  C7  C12 O4  94.52(15)   . . . . ?
C8  C7  C12 O2  97.99(13)   . . . . ?
C6  C7  C12 O2  -84.99(13)  . . . . ?
C7  C8  C14 O5  -6.98(18)   . . . . ?
C9  C8  C14 O5  170.58(12)  . . . . ?
C7  C8  C14 O3  173.77(10)  . . . . ?
C9  C8  C14 O3  -8.67(15)   . . . . ?
O4  C12 O2  C13 0.56(18)    . . . . ?
C7  C12 O2  C13 -179.94(11) . . . . ?
O5  C14 O3  C15 -0.50(18)   . . . . ?
C8  C14 O3  C15 178.75(11)  . . . . ?
C1  C4  S1  C3  0.06(10)    . . . . ?
C2  C3  S1  C4  0.15(10)    . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0  0.035
-1 1  1  0.067
-1 1  -1 0.064
-1 -1 -1 0.052
-1 1  0  0.065
-1 -1 1  0.032
-1 0  -1 0.055
0  1  0  0.05
0  -1 0  0.087
0  -1 1  0.066
0  1  -1 0.082
0  -1 -1 0.078
0  1  1  0.064
0  0  -1 0.07
0  0  1  0.061
1  1  0  0.051
1  -1 -1 0.083
1  -1 1  0.054
1  1  1  0.04
1  -1 0  0.077
1  0  0  0.06
1  1  -1 0.057
1  0  1  0.036

