##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_Ba
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_name_systematic
;
Aquabis(μ₃-6-methyl-2,2-dioxo-1,2λ⁶,3-oxathiazin-4-olato)barium(II)
;
_chemical_name_common     'barium acesulafame monohydrate'
_chemical_formula_moiety     'C8 H10 Ba N2 O9 S2'
_chemical_formula_sum     'C8 H10 Ba N2 O9 S2'
_chemical_formula_iupac     '[Ba (C4 H4 N1 O4 S1)2 (H2 O1)]'
_chemical_formula_weight     479.64
_chemical_melting_point     ?
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'P 21/n'
_space_group_name_Hall     '-P 2yn'
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     8.2086(5)
_cell_length_b     18.8899(11)
_cell_length_c     9.8999(6)
_cell_angle_alpha     90
_cell_angle_beta     99.5197(10)
_cell_angle_gamma     90
_cell_volume     1513.93(16)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     9794
_cell_measurement_theta_min     3.00
_cell_measurement_theta_max     36.34
_cell_measurement_temperature     173(2)
_exptl_crystal_description     'block'
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.52
_exptl_crystal_size_mid     0.205
_exptl_crystal_size_min     0.20
_exptl_crystal_density_diffrn     2.104
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     928
_exptl_absorpt_coefficient_mu     2.944
_exptl_absorpt_correction_type     numerical
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_shelx_estimated_absorpt_T_min     0.263
_shelx_estimated_absorpt_T_max     0.517
_exptl_absorpt_correction_T_min     0.3089
_exptl_absorpt_correction_T_max     0.6350
_diffrn_ambient_temperature     173.15
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'Bruker PHOTON-100 CMOS'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     41654
_diffrn_reflns_av_R_equivalents     0.0484
_diffrn_reflns_theta_min     2.991
_diffrn_reflns_theta_max     34.335
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -13
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -29
_diffrn_reflns_limit_k_max     29
_diffrn_reflns_limit_l_min     -15
_diffrn_reflns_limit_l_max     15
_diffrn_standards_number     0
_refine_special_details     ?
_reflns_number_total     6324
_reflns_number_gt     5218
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0478
_refine_ls_R_factor_gt     0.0323
_refine_ls_wR_factor_gt     0.0553
_refine_ls_wR_factor_ref     0.0590
_refine_ls_goodness_of_fit_ref     1.094
_refine_ls_restrained_S_all     1.094
_refine_ls_number_reflns     6324
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0158P)²+2.2204P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.024
_refine_diff_density_min     -0.607
_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'
    'N' 'N' 0.0061 0.0033
                         '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'
    'Ba' 'Ba' -0.3244 2.2819
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_structure_solution     ?
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Ba Ba1 0.73689(2) 0.46819(2) 0.43614(2) 0.01376(3) Uani d 1 . .
    S S1 0.07538(7) 0.32148(3) 0.54490(6) 0.01768(10) Uani d 1 . .
    S S2 1.36455(6) 0.52303(3) 0.15371(6) 0.01847(11) Uani d 1 . .
    O O1 0.6927(3) 0.37493(12) 0.2222(2) 0.0313(4) Uani d 1 . .
    H H1A 0.692(5) 0.336(2) 0.213(4) 0.047(12) Uiso d 1 . .
    H H1B 0.664(5) 0.389(2) 0.153(4) 0.041(11) Uiso d 1 . .
    O O2 0.4531(2) 0.40981(10) 0.48151(19) 0.0255(4) Uani d 1 . .
    O O3 0.0469(2) 0.28363(10) 0.39659(19) 0.0259(4) Uani d 1 . .
    O O4 0.1222(3) 0.26718(10) 0.6433(2) 0.0314(4) Uani d 1 . .
    O O5 -0.0809(2) 0.35404(9) 0.5498(2) 0.0260(4) Uani d 1 . .
    O O6 1.0152(2) 0.48791(10) 0.33283(18) 0.0227(4) Uani d 1 . .
    O O7 1.3411(2) 0.44828(10) 0.07381(19) 0.0270(4) Uani d 1 . .
    O O8 1.3107(2) 0.57651(11) 0.05494(18) 0.0270(4) Uani d 1 . .
    O O9 1.5363(2) 0.52380(11) 0.21146(18) 0.0257(4) Uani d 1 . .
    N N1 0.2129(2) 0.37885(10) 0.5425(2) 0.0190(4) Uani d 1 . .
    N N2 1.2552(2) 0.51888(11) 0.27018(19) 0.0190(4) Uani d 1 . .
    C C1 0.3361(3) 0.36655(12) 0.4691(2) 0.0185(4) Uani d 1 . .
    C C2 0.3227(3) 0.30894(13) 0.3700(3) 0.0240(5) Uani d 1 . .
    H H2 0.416716 0.296609 0.330515 0.029 Uiso calc 1 . .
    C C3 0.1826(3) 0.27297(13) 0.3330(3) 0.0233(5) Uani d 1 . .
    C C4 0.1416(4) 0.22233(17) 0.2179(3) 0.0381(7) Uani d 1 . .
    H H4A 0.104320 0.177552 0.252407 0.057 Uiso calc 1 . .
    H H4B 0.239932 0.213846 0.175937 0.057 Uiso calc 1 . .
    H H4C 0.053596 0.242128 0.149386 0.057 Uiso calc 1 . .
    C C5 1.1101(3) 0.48350(12) 0.2459(2) 0.0169(4) Uani d 1 . .
    C C6 1.0711(3) 0.43709(13) 0.1272(2) 0.0213(4) Uani d 1 . .
    H H6 0.962455 0.418511 0.104690 0.026 Uiso calc 1 . .
    C C7 1.1828(3) 0.41992(14) 0.0493(2) 0.0237(5) Uani d 1 . .
    C C8 1.1637(5) 0.36907(18) -0.0670(3) 0.0422(8) Uani d 1 . .
    H H8A 1.184568 0.393477 -0.149831 0.063 Uiso calc 1 . .
    H H8B 1.051152 0.350013 -0.082391 0.063 Uiso calc 1 . .
    H H8C 1.242929 0.330240 -0.045421 0.063 Uiso calc 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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Ba1 Ba1 3_666 4.4491(3) ?
    Ba1 O1 . 2.732(2) y
    Ba1 O2 3_666 2.9714(19) y
    Ba1 O2 . 2.6812(17) y
    Ba1 O5 1_655 2.7560(18) y
    Ba1 O6 . 2.6788(16) y
    Ba1 O6 3_766 2.9192(18) y
    Ba1 O9 1_455 2.7478(18) y
    Ba1 N1 3_666 2.921(2) y
    Ba1 N2 3_766 2.9077(19) y
    Ba1 C1 3_666 3.342(2) ?
    Ba1 C5 3_766 3.318(2) ?
    S1 O3 . 1.6149(19) ?
    S1 O4 . 1.4232(19) ?
    S1 O5 . 1.4309(17) ?
    S1 N1 . 1.568(2) ?
    S2 O7 . 1.6143(19) ?
    S2 O8 . 1.4245(19) ?
    S2 O9 . 1.4313(17) ?
    S2 N2 . 1.5758(19) ?
    O1 H1A . 0.75(4) ?
    O1 H1B . 0.74(4) ?
    O2 C1 . 1.252(3) ?
    O3 C3 . 1.382(3) ?
    O6 C5 . 1.256(3) ?
    O7 C7 . 1.389(3) ?
    N1 C1 . 1.359(3) ?
    N2 C5 . 1.352(3) ?
    C1 C2 . 1.457(3) ?
    C2 H2 . 0.9500 ?
    C2 C3 . 1.334(4) ?
    C3 C4 . 1.483(4) ?
    C4 H4A . 0.9800 ?
    C4 H4B . 0.9800 ?
    C4 H4C . 0.9800 ?
    C5 C6 . 1.459(3) ?
    C6 H6 . 0.9500 ?
    C6 C7 . 1.332(3) ?
    C7 C8 . 1.488(4) ?
    C8 H8A . 0.9800 ?
    C8 H8B . 0.9800 ?
    C8 H8C . 0.9800 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 Ba1 Ba1 . 3_666 112.59(5) ?
    O1 Ba1 O2 . 3_666 134.76(6) ?
    O1 Ba1 O5 . 1_655 78.79(7) ?
    O1 Ba1 O6 . 3_766 140.94(6) ?
    O1 Ba1 O9 . 1_455 68.53(7) ?
    O1 Ba1 N1 . 3_666 133.85(6) ?
    O1 Ba1 N2 . 3_766 143.83(6) ?
    O1 Ba1 C1 . 3_666 144.37(7) ?
    O1 Ba1 C5 . 3_766 153.32(7) ?
    O2 Ba1 Ba1 3_666 3_666 35.84(3) ?
    O2 Ba1 Ba1 . 3_666 40.45(4) ?
    O2 Ba1 O1 . . 81.78(6) ?
    O2 Ba1 O2 . 3_666 76.29(6) ?
    O2 Ba1 O5 . 1_655 92.16(5) ?
    O2 Ba1 O6 . 3_766 119.87(5) ?
    O2 Ba1 O9 . 1_455 82.65(5) ?
    O2 Ba1 N1 . 3_666 120.71(5) ?
    O2 Ba1 N2 . 3_766 75.13(5) ?
    O2 Ba1 C1 3_666 3_666 21.87(5) ?
    O2 Ba1 C1 . 3_666 97.82(6) ?
    O2 Ba1 C5 . 3_766 99.04(5) ?
    O2 Ba1 C5 3_666 3_766 70.11(5) ?
    O5 Ba1 Ba1 1_655 3_666 122.42(4) ?
    O5 Ba1 O2 1_655 3_666 140.25(5) ?
    O5 Ba1 O6 1_655 3_766 68.99(5) ?
    O5 Ba1 N1 1_655 3_666 133.14(6) ?
    O5 Ba1 N2 1_655 3_766 74.73(6) ?
    O5 Ba1 C1 1_655 3_666 136.60(6) ?
    O5 Ba1 C5 1_655 3_766 74.53(6) ?
    O6 Ba1 Ba1 . 3_666 155.73(4) ?
    O6 Ba1 Ba1 3_766 3_666 103.27(3) ?
    O6 Ba1 O1 . . 78.82(6) ?
    O6 Ba1 O2 3_766 3_666 83.93(5) ?
    O6 Ba1 O2 . . 160.13(6) ?
    O6 Ba1 O2 . 3_666 121.09(5) ?
    O6 Ba1 O5 . 1_655 79.94(5) ?
    O6 Ba1 O6 . 3_766 74.43(5) ?
    O6 Ba1 O9 . 1_455 94.15(5) ?
    O6 Ba1 N1 3_766 3_666 65.83(5) ?
    O6 Ba1 N1 . 3_666 76.77(5) ?
    O6 Ba1 N2 . 3_766 119.39(5) ?
    O6 Ba1 C1 3_766 3_666 69.44(5) ?
    O6 Ba1 C1 . 3_666 100.43(5) ?
    O6 Ba1 C5 . 3_766 96.38(5) ?
    O6 Ba1 C5 3_766 3_766 22.06(5) ?
    O9 Ba1 Ba1 1_455 3_666 72.06(4) ?
    O9 Ba1 O2 1_455 3_666 69.77(5) ?
    O9 Ba1 O5 1_455 1_655 147.31(6) ?
    O9 Ba1 O6 1_455 3_766 140.57(6) ?
    O9 Ba1 N1 1_455 3_666 74.86(6) ?
    O9 Ba1 N2 1_455 3_766 133.52(6) ?
    O9 Ba1 C1 1_455 3_666 76.05(6) ?
    O9 Ba1 C5 1_455 3_766 138.14(6) ?
    N1 Ba1 Ba1 3_666 3_666 80.31(4) ?
    N1 Ba1 O2 3_666 3_666 44.54(5) ?
    N1 Ba1 C1 3_666 3_666 23.87(5) ?
    N1 Ba1 C5 3_666 3_766 68.44(6) ?
    N2 Ba1 Ba1 3_766 3_666 64.48(4) ?
    N2 Ba1 O2 3_766 3_666 65.57(5) ?
    N2 Ba1 O6 3_766 3_766 45.20(5) ?
    N2 Ba1 N1 3_766 3_666 82.24(6) ?
    N2 Ba1 C1 3_766 3_666 67.43(6) ?
    N2 Ba1 C5 3_766 3_766 23.94(5) ?
    C1 Ba1 Ba1 3_666 3_666 57.47(4) ?
    C5 Ba1 Ba1 3_766 3_666 82.39(4) ?
    C5 Ba1 C1 3_766 3_666 62.23(6) ?
    O4 S1 O3 . . 106.60(11) ?
    O4 S1 O5 . . 115.39(12) ?
    O4 S1 N1 . . 113.25(12) ?
    O5 S1 O3 . . 103.03(11) ?
    O5 S1 N1 . . 110.81(11) ?
    N1 S1 O3 . . 106.77(10) ?
    O8 S2 O7 . . 106.60(11) ?
    O8 S2 O9 . . 116.14(11) ?
    O8 S2 N2 . . 112.82(11) ?
    O9 S2 O7 . . 103.55(11) ?
    O9 S2 N2 . . 110.54(10) ?
    N2 S2 O7 . . 106.20(10) ?
    Ba1 O1 H1A . . 137(3) ?
    Ba1 O1 H1B . . 118(3) ?
    H1A O1 H1B . . 105(4) ?
    Ba1 O2 Ba1 . 3_666 103.71(6) ?
    C1 O2 Ba1 . . 157.81(16) ?
    C1 O2 Ba1 . 3_666 95.98(14) ?
    C3 O3 S1 . . 118.19(16) ?
    S1 O5 Ba1 . 1_455 138.72(10) ?
    Ba1 O6 Ba1 . 3_766 105.57(5) ?
    C5 O6 Ba1 . 3_766 97.13(14) ?
    C5 O6 Ba1 . . 156.59(16) ?
    C7 O7 S2 . . 117.07(15) ?
    S2 O9 Ba1 . 1_655 137.59(10) ?
    S1 N1 Ba1 . 3_666 140.88(10) ?
    C1 N1 Ba1 . 3_666 95.70(13) ?
    C1 N1 S1 . . 119.41(17) ?
    S2 N2 Ba1 . 3_766 143.73(10) ?
    C5 N2 Ba1 . 3_766 95.30(13) ?
    C5 N2 S2 . . 119.09(16) ?
    O2 C1 Ba1 . 3_666 62.15(13) ?
    O2 C1 N1 . . 117.5(2) ?
    O2 C1 C2 . . 121.7(2) ?
    N1 C1 Ba1 . 3_666 60.43(12) ?
    N1 C1 C2 . . 120.5(2) ?
    C2 C1 Ba1 . 3_666 152.82(16) ?
    C1 C2 H2 . . 119.0 ?
    C3 C2 C1 . . 122.1(2) ?
    C3 C2 H2 . . 119.0 ?
    O3 C3 C4 . . 110.3(2) ?
    C2 C3 O3 . . 121.6(2) ?
    C2 C3 C4 . . 128.0(2) ?
    C3 C4 H4A . . 109.5 ?
    C3 C4 H4B . . 109.5 ?
    C3 C4 H4C . . 109.5 ?
    H4A C4 H4B . . 109.5 ?
    H4A C4 H4C . . 109.5 ?
    H4B C4 H4C . . 109.5 ?
    O6 C5 Ba1 . 3_766 60.81(12) ?
    O6 C5 N2 . . 118.3(2) ?
    O6 C5 C6 . . 120.9(2) ?
    N2 C5 Ba1 . 3_766 60.77(11) ?
    N2 C5 C6 . . 120.65(19) ?
    C6 C5 Ba1 . 3_766 158.10(16) ?
    C5 C6 H6 . . 118.9 ?
    C7 C6 C5 . . 122.1(2) ?
    C7 C6 H6 . . 118.9 ?
    O7 C7 C8 . . 111.1(2) ?
    C6 C7 O7 . . 121.2(2) ?
    C6 C7 C8 . . 127.6(3) ?
    C7 C8 H8A . . 109.5 ?
    C7 C8 H8B . . 109.5 ?
    C7 C8 H8C . . 109.5 ?
    H8A C8 H8B . . 109.5 ?
    H8A C8 H8C . . 109.5 ?
    H8B C8 H8C . . 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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    Ba1 O2 C1 Ba1 . . . 3_666 -152.6(4) ?
    Ba1 O2 C1 N1 . . . . -177.7(3) ?
    Ba1 O2 C1 N1 3_666 . . . -25.2(2) ?
    Ba1 O2 C1 C2 . . . . -3.7(6) ?
    Ba1 O2 C1 C2 3_666 . . . 148.9(2) ?
    Ba1 O6 C5 Ba1 . . . 3_766 -165.9(4) ?
    Ba1 O6 C5 N2 3_766 . . . -20.6(2) ?
    Ba1 O6 C5 N2 . . . . 173.5(3) ?
    Ba1 O6 C5 C6 . . . . -11.1(5) ?
    Ba1 O6 C5 C6 3_766 . . . 154.73(19) ?
    Ba1 N1 C1 O2 3_666 . . . 25.6(2) ?
    Ba1 N1 C1 C2 3_666 . . . -148.52(19) ?
    Ba1 N2 C5 O6 3_766 . . . 20.6(2) ?
    Ba1 N2 C5 C6 3_766 . . . -154.73(19) ?
    Ba1 C1 C2 C3 3_666 . . . -74.1(4) ?
    Ba1 C5 C6 C7 3_766 . . . -77.8(5) ?
    S1 O3 C3 C2 . . . . -18.7(3) ?
    S1 O3 C3 C4 . . . . 165.55(19) ?
    S1 N1 C1 Ba1 . . . 3_666 162.0(2) ?
    S1 N1 C1 O2 . . . . -172.35(18) ?
    S1 N1 C1 C2 . . . . 13.5(3) ?
    S2 O7 C7 C6 . . . . -24.1(3) ?
    S2 O7 C7 C8 . . . . 157.7(2) ?
    S2 N2 C5 Ba1 . . . 3_766 168.0(2) ?
    S2 N2 C5 O6 . . . . -171.40(18) ?
    S2 N2 C5 C6 . . . . 13.3(3) ?
    O2 C1 C2 C3 . . . . -164.1(2) ?
    O3 S1 O5 Ba1 . . . 1_455 -73.61(18) ?
    O3 S1 N1 Ba1 . . . 3_666 117.32(17) ?
    O3 S1 N1 C1 . . . . -33.6(2) ?
    O4 S1 O3 C3 . . . . -84.9(2) ?
    O4 S1 O5 Ba1 . . . 1_455 170.65(15) ?
    O4 S1 N1 Ba1 . . . 3_666 -125.67(17) ?
    O4 S1 N1 C1 . . . . 83.4(2) ?
    O5 S1 O3 C3 . . . . 153.20(18) ?
    O5 S1 N1 Ba1 . . . 3_666 5.8(2) ?
    O5 S1 N1 C1 . . . . -145.06(19) ?
    O6 C5 C6 C7 . . . . -165.8(2) ?
    O7 S2 O9 Ba1 . . . 1_655 -80.89(17) ?
    O7 S2 N2 Ba1 . . . 3_766 124.24(18) ?
    O7 S2 N2 C5 . . . . -35.3(2) ?
    O8 S2 O7 C7 . . . . -79.77(19) ?
    O8 S2 O9 Ba1 . . . 1_655 162.65(14) ?
    O8 S2 N2 Ba1 . . . 3_766 -119.34(18) ?
    O8 S2 N2 C5 . . . . 81.1(2) ?
    O9 S2 O7 C7 . . . . 157.23(18) ?
    O9 S2 N2 Ba1 . . . 3_766 12.6(2) ?
    O9 S2 N2 C5 . . . . -146.95(19) ?
    N1 S1 O3 C3 . . . . 36.4(2) ?
    N1 S1 O5 Ba1 . . . 1_455 40.3(2) ?
    N1 C1 C2 C3 . . . . 9.8(4) ?
    N2 S2 O7 C7 . . . . 40.8(2) ?
    N2 S2 O9 Ba1 . . . 1_655 32.5(2) ?
    N2 C5 C6 C7 . . . . 9.4(4) ?
    C1 C2 C3 O3 . . . . -6.5(4) ?
    C1 C2 C3 C4 . . . . 168.5(3) ?
    C5 C6 C7 O7 . . . . -3.1(4) ?
    C5 C6 C7 C8 . . . . 174.7(3) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    O1 H1A O4 4_665 0.74(4) 2.12(4) 2.829(3) 162(4)
    O1 H1B O8 3_765 0.74(4) 2.20(4) 2.889(3) 156(4)
    C4 H4B O5 4_665 0.98 2.44 3.361(4) 155
    C6 H6 O8 3_765 0.95 2.52 3.357(3) 147
data_Sr
_journal_data_validation_number     ?
_journal_date_recd_electronic     2018-04-17
_journal_date_accepted     2018-04-19
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2018
_journal_volume     74
_journal_issue      5
_journal_page_first     698
_journal_page_last     702
_journal_paper_category     GM
_journal_paper_doi     10.1107/S2056989018006059
_journal_coeditor_code     ZL2727
_publ_contact_author_name     'Alexander Y. Nazarenko'
_publ_contact_author_address
;
Chemistry Department
SUNY Buffalo State
1300 Elmwood Ave
Buffalo
NY 14222
USA
;
_publ_contact_author_email     nazareay@buffalostate.edu
_publ_contact_author_phone     1-716-878-5923
_publ_section_title
;
Crystal structure of strontium and barium acesulafame
(6-methyl-4-oxo-4H-1,2,3-oxathiazin-3-ide 2,2-dioxide)
;
_publ_section_title_footnote     .
loop_
    _publ_author_name
    _publ_author_address
    'Nazarenko, Alexander Y.'
;
Chemistry Department
SUNY Buffalo State
1300 Elmwood Ave
Buffalo
NY 14222
USA
;
_publ_section_synopsis
;
Strontium and barium acesulfames crystallize in nearly identical isotypic
forms, with barium--oxygen interatomic distances being longer due to the
larger ionic radius of the barium(II) ion. The conformation of the acesulafame
ions is a distorted envelope with an out-of-plane S atom. Metal and acesulfame
ions are assembled in infinitive chains along the [100] axis. These chains are
connected via hydrogen bonds into a three-dimensional network.
;
_chemical_name_systematic
;
Aquabis(μ₃-6-methyl-2,2-dioxo-1,2λ⁶,3-oxathiazin-4-olato)strontium(II)
;
_chemical_name_common
;
strontium acesulafame monohydrate
;
_chemical_formula_moiety     'C8 H10 N2 O9 S2 Sr'
_chemical_formula_sum     'C8 H10 N2 O9 S2 Sr'
_chemical_formula_iupac     '[Sr (C4 H4 N1 O4 S1)2 (H2 O1)]'
_chemical_formula_weight     429.92
_chemical_melting_point     ?
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'P 21/n'
_space_group_name_Hall     '-P 2yn'
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     7.9695(3)
_cell_length_b     18.5217(8)
_cell_length_c     9.7310(4)
_cell_angle_alpha     90
_cell_angle_beta     99.6510(10)
_cell_angle_gamma     90
_cell_volume     1416.05(10)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     9082
_cell_measurement_theta_min     3.06
_cell_measurement_theta_max     33.25
_cell_measurement_temperature     173(2)
_exptl_crystal_description     'needle'
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.55
_exptl_crystal_size_mid     0.13
_exptl_crystal_size_min     0.07
_exptl_crystal_density_diffrn     2.017
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     856
_exptl_absorpt_coefficient_mu     4.151
_exptl_absorpt_correction_type     numerical
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_shelx_estimated_absorpt_T_min     0.257
_shelx_estimated_absorpt_T_max     0.491
_exptl_absorpt_correction_T_min     0.2280
_exptl_absorpt_correction_T_max     0.7974
_diffrn_ambient_temperature     173
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'Bruker PHOTON-100 CMOS'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     54583
_diffrn_reflns_av_R_equivalents     0.0428
_diffrn_reflns_theta_min     3.057
_diffrn_reflns_theta_max     33.213
_diffrn_reflns_theta_full     26.000
_diffrn_measured_fraction_theta_max     0.997
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -28
_diffrn_reflns_limit_k_max     28
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     0
_refine_special_details     ?
_reflns_number_total     5414
_reflns_number_gt     4548
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0398
_refine_ls_R_factor_gt     0.0274
_refine_ls_wR_factor_gt     0.0574
_refine_ls_wR_factor_ref     0.0619
_refine_ls_goodness_of_fit_ref     1.039
_refine_ls_restrained_S_all     1.039
_refine_ls_number_reflns     5414
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0247P)²+1.3759P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.725
_refine_diff_density_min     -0.462
_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'
    'N' 'N' 0.0061 0.0033
                         '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'
    'Sr' 'Sr' -1.5307 3.2498
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXLL2016 (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Sr Sr1 0.73894(2) 0.46960(2) 0.43922(2) 0.01161(4) Uani d 1 . .
    S S1 0.07248(5) 0.32528(2) 0.53917(4) 0.01432(7) Uani d 1 . .
    S S2 1.37055(5) 0.52355(2) 0.16245(4) 0.01457(8) Uani d 1 . .
    O O1 0.69696(19) 0.37734(8) 0.23495(15) 0.0236(3) Uani d 1 . .
    H H1A 0.703(4) 0.3346(16) 0.232(3) 0.038(8) Uiso d 1 . .
    H H1B 0.656(4) 0.3914(17) 0.155(3) 0.049(9) Uiso d 1 . .
    O O2 0.46642(16) 0.41317(7) 0.48048(14) 0.0216(3) Uani d 1 . .
    O O3 0.04339(16) 0.28794(7) 0.38723(14) 0.0207(3) Uani d 1 . .
    O O4 0.11859(18) 0.26877(7) 0.63821(14) 0.0247(3) Uani d 1 . .
    O O5 -0.08823(16) 0.35905(7) 0.54351(14) 0.0200(2) Uani d 1 . .
    O O6 1.00611(16) 0.48946(7) 0.33932(13) 0.0185(2) Uani d 1 . .
    O O7 1.34454(16) 0.44775(8) 0.07948(14) 0.0218(3) Uani d 1 . .
    O O8 1.31994(17) 0.57900(8) 0.06234(13) 0.0223(3) Uani d 1 . .
    O O9 1.54716(15) 0.52276(7) 0.22320(13) 0.0197(2) Uani d 1 . .
    N N1 0.21644(18) 0.38308(8) 0.53881(15) 0.0159(3) Uani d 1 . .
    N N2 1.25495(18) 0.51967(8) 0.27867(14) 0.0162(3) Uani d 1 . .
    C C1 0.3450(2) 0.36951(9) 0.46730(17) 0.0149(3) Uani d 1 . .
    C C2 0.3318(2) 0.30990(10) 0.36758(18) 0.0191(3) Uani d 1 . .
    H H2 0.4300 0.2956 0.3311 0.023 Uiso calc 1 . .
    C C3 0.1853(2) 0.27495(10) 0.32641(18) 0.0188(3) Uani d 1 . .
    C C4 0.1419(3) 0.22384(12) 0.2083(2) 0.0310(4) Uani d 1 . .
    H H4A 0.0983 0.1789 0.2419 0.046 Uiso calc 1 . .
    H H4B 0.2441 0.2135 0.1680 0.046 Uiso calc 1 . .
    H H4C 0.0548 0.2454 0.1370 0.046 Uiso calc 1 . .
    C C5 1.1042(2) 0.48462(9) 0.25133(17) 0.0142(3) Uani d 1 . .
    C C6 1.0638(2) 0.43825(10) 0.12897(17) 0.0175(3) Uani d 1 . .
    H H6 0.9511 0.4203 0.1040 0.021 Uiso calc 1 . .
    C C7 1.1800(2) 0.42032(10) 0.05129(17) 0.0186(3) Uani d 1 . .
    C C8 1.1604(3) 0.36965(12) -0.0686(2) 0.0312(4) Uani d 1 . .
    H H8A 1.1812 0.3954 -0.1521 0.047 Uiso calc 1 . .
    H H8B 1.0446 0.3500 -0.0848 0.047 Uiso calc 1 . .
    H H8C 1.2424 0.3301 -0.0480 0.047 Uiso calc 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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Sr1 Sr1 3_766 4.2816(3) ?
    Sr1 O1 . 2.6000(14) y
    Sr1 O2 3_666 2.9039(14) y
    Sr1 O2 . 2.5026(12) y
    Sr1 O5 1_655 2.5790(13) y
    Sr1 O6 . 2.5116(12) y
    Sr1 O6 3_766 2.8070(13) y
    Sr1 O9 1_455 2.5782(12) y
    Sr1 N1 3_666 2.7553(15) y
    Sr1 N2 3_766 2.7447(14) y
    Sr1 C1 3_666 3.2186(17) ?
    Sr1 C5 3_766 3.1761(16) ?
    S1 O3 . 1.6134(13) ?
    S1 O4 . 1.4285(13) ?
    S1 O5 . 1.4323(13) ?
    S1 N1 . 1.5697(15) ?
    S2 O7 . 1.6156(14) ?
    S2 O8 . 1.4264(13) ?
    S2 O9 . 1.4324(13) ?
    S2 N2 . 1.5755(14) ?
    O1 H1A . 0.79(3) ?
    O1 H1B . 0.84(3) ?
    O2 Sr1 3_666 2.9040(14) ?
    O2 C1 . 1.251(2) ?
    O3 C3 . 1.383(2) ?
    O5 Sr1 1_455 2.5789(13) ?
    O6 Sr1 3_766 2.8070(13) ?
    O6 C5 . 1.2556(19) ?
    O7 C7 . 1.390(2) ?
    O9 Sr1 1_655 2.5782(12) ?
    N1 Sr1 3_666 2.7553(15) ?
    N1 C1 . 1.355(2) ?
    N2 Sr1 3_766 2.7448(14) ?
    N2 C5 . 1.352(2) ?
    C1 Sr1 3_666 3.2186(17) ?
    C1 C2 . 1.462(2) ?
    C2 H2 . 0.9500 ?
    C2 C3 . 1.336(2) ?
    C3 C4 . 1.484(3) ?
    C4 H4A . 0.9800 ?
    C4 H4B . 0.9800 ?
    C4 H4C . 0.9800 ?
    C5 Sr1 3_766 3.1762(16) ?
    C5 C6 . 1.460(2) ?
    C6 H6 . 0.9500 ?
    C6 C7 . 1.332(2) ?
    C7 C8 . 1.485(3) ?
    C8 H8A . 0.9800 ?
    C8 H8B . 0.9800 ?
    C8 H8C . 0.9800 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 Sr1 Sr1 . 3_766 112.25(3) ?
    O1 Sr1 O2 . 3_666 133.71(4) ?
    O1 Sr1 O6 . 3_766 138.44(4) ?
    O1 Sr1 N1 . 3_666 135.12(5) ?
    O1 Sr1 N2 . 3_766 142.25(5) ?
    O1 Sr1 C1 . 3_666 144.92(5) ?
    O1 Sr1 C5 . 3_766 151.65(5) ?
    O2 Sr1 Sr1 . 3_766 153.49(3) ?
    O2 Sr1 Sr1 3_666 3_766 107.12(3) ?
    O2 Sr1 O1 . . 81.04(5) ?
    O2 Sr1 O2 . 3_666 74.08(5) ?
    O2 Sr1 O5 . 1_655 91.48(4) ?
    O2 Sr1 O6 . . 159.74(4) ?
    O2 Sr1 O6 . 3_766 121.71(4) ?
    O2 Sr1 O9 . 1_455 83.02(4) ?
    O2 Sr1 N1 . 3_666 120.35(4) ?
    O2 Sr1 N2 . 3_766 74.94(4) ?
    O2 Sr1 C1 3_666 3_666 22.85(4) ?
    O2 Sr1 C1 . 3_666 96.57(4) ?
    O2 Sr1 C5 3_666 3_766 72.26(4) ?
    O2 Sr1 C5 . 3_766 100.00(4) ?
    O5 Sr1 Sr1 1_655 3_766 70.73(3) ?
    O5 Sr1 O1 1_655 . 76.75(5) ?
    O5 Sr1 O2 1_655 3_666 140.87(4) ?
    O5 Sr1 O6 1_655 3_766 69.04(4) ?
    O5 Sr1 N1 1_655 3_666 134.61(4) ?
    O5 Sr1 N2 1_655 3_766 75.24(4) ?
    O5 Sr1 C1 1_655 3_666 138.28(4) ?
    O5 Sr1 C5 1_655 3_766 74.90(4) ?
    O6 Sr1 Sr1 3_766 3_766 34.10(2) ?
    O6 Sr1 Sr1 . 3_766 38.80(3) ?
    O6 Sr1 O1 . . 79.00(4) ?
    O6 Sr1 O2 3_766 3_666 87.68(4) ?
    O6 Sr1 O2 . 3_666 123.18(4) ?
    O6 Sr1 O5 . 1_655 80.62(4) ?
    O6 Sr1 O6 . 3_766 72.91(4) ?
    O6 Sr1 O9 . 1_455 93.08(4) ?
    O6 Sr1 N1 . 3_666 77.19(4) ?
    O6 Sr1 N2 . 3_766 120.16(4) ?
    O6 Sr1 C1 3_766 3_666 71.99(4) ?
    O6 Sr1 C1 . 3_666 101.74(4) ?
    O6 Sr1 C5 . 3_766 95.93(4) ?
    O6 Sr1 C5 3_766 3_766 23.19(4) ?
    O9 Sr1 Sr1 1_455 3_766 122.73(3) ?
    O9 Sr1 O1 1_455 . 69.20(5) ?
    O9 Sr1 O2 1_455 3_666 69.51(4) ?
    O9 Sr1 O5 1_455 1_655 145.95(4) ?
    O9 Sr1 O6 1_455 3_766 140.95(4) ?
    O9 Sr1 N1 1_455 3_666 74.71(4) ?
    O9 Sr1 N2 1_455 3_766 134.15(4) ?
    O9 Sr1 C1 1_455 3_666 75.76(4) ?
    O9 Sr1 C5 1_455 3_766 139.15(4) ?
    N1 Sr1 Sr1 3_666 3_766 67.12(3) ?
    N1 Sr1 O2 3_666 3_666 46.36(4) ?
    N1 Sr1 O6 3_666 3_766 66.77(4) ?
    N1 Sr1 C1 3_666 3_666 24.69(4) ?
    N1 Sr1 C5 3_666 3_766 68.71(4) ?
    N2 Sr1 Sr1 3_766 3_766 81.44(3) ?
    N2 Sr1 O2 3_766 3_666 65.98(4) ?
    N2 Sr1 O6 3_766 3_766 47.42(4) ?
    N2 Sr1 N1 3_766 3_666 82.54(4) ?
    N2 Sr1 C1 3_766 3_666 67.66(4) ?
    N2 Sr1 C5 3_766 3_766 25.07(4) ?
    C1 Sr1 Sr1 3_666 3_766 85.22(3) ?
    C5 Sr1 Sr1 3_766 3_766 57.18(3) ?
    C5 Sr1 C1 3_766 3_666 63.40(4) ?
    O4 S1 O3 . . 106.58(8) ?
    O4 S1 O5 . . 115.48(8) ?
    O4 S1 N1 . . 113.32(8) ?
    O5 S1 O3 . . 102.85(7) ?
    O5 S1 N1 . . 111.08(8) ?
    N1 S1 O3 . . 106.45(7) ?
    O8 S2 O7 . . 106.65(8) ?
    O8 S2 O9 . . 115.79(8) ?
    O8 S2 N2 . . 113.00(8) ?
    O9 S2 O7 . . 103.43(8) ?
    O9 S2 N2 . . 110.83(8) ?
    N2 S2 O7 . . 106.12(7) ?
    Sr1 O1 H1A . . 133(2) ?
    Sr1 O1 H1B . . 119(2) ?
    H1A O1 H1B . . 107(3) ?
    Sr1 O2 Sr1 . 3_666 105.92(5) ?
    C1 O2 Sr1 . . 158.55(12) ?
    C1 O2 Sr1 . 3_666 92.84(10) ?
    C3 O3 S1 . . 117.69(11) ?
    S1 O5 Sr1 . 1_455 139.14(7) ?
    Sr1 O6 Sr1 . 3_766 107.09(4) ?
    C5 O6 Sr1 . 3_766 95.14(10) ?
    C5 O6 Sr1 . . 156.71(12) ?
    C7 O7 S2 . . 117.00(11) ?
    S2 O9 Sr1 . 1_655 138.38(8) ?
    S1 N1 Sr1 . 3_666 139.48(8) ?
    C1 N1 Sr1 . 3_666 97.17(10) ?
    C1 N1 S1 . . 119.36(12) ?
    S2 N2 Sr1 . 3_766 143.15(8) ?
    C5 N2 Sr1 . 3_766 95.61(9) ?
    C5 N2 S2 . . 119.20(12) ?
    O2 C1 Sr1 . 3_666 64.31(9) ?
    O2 C1 N1 . . 117.77(16) ?
    O2 C1 C2 . . 121.63(15) ?
    N1 C1 Sr1 . 3_666 58.14(9) ?
    N1 C1 C2 . . 120.30(15) ?
    C2 C1 Sr1 . 3_666 153.07(11) ?
    C1 C2 H2 . . 119.1 ?
    C3 C2 C1 . . 121.80(15) ?
    C3 C2 H2 . . 119.1 ?
    O3 C3 C4 . . 109.98(16) ?
    C2 C3 O3 . . 121.56(16) ?
    C2 C3 C4 . . 128.27(17) ?
    C3 C4 H4A . . 109.5 ?
    C3 C4 H4B . . 109.5 ?
    C3 C4 H4C . . 109.5 ?
    H4A C4 H4B . . 109.5 ?
    H4A C4 H4C . . 109.5 ?
    H4B C4 H4C . . 109.5 ?
    O6 C5 Sr1 . 3_766 61.67(9) ?
    O6 C5 N2 . . 117.76(15) ?
    O6 C5 C6 . . 121.39(15) ?
    N2 C5 Sr1 . 3_766 59.32(8) ?
    N2 C5 C6 . . 120.67(14) ?
    C6 C5 Sr1 . 3_766 158.19(11) ?
    C5 C6 H6 . . 119.0 ?
    C7 C6 C5 . . 122.03(16) ?
    C7 C6 H6 . . 119.0 ?
    O7 C7 C8 . . 110.95(16) ?
    C6 C7 O7 . . 121.31(15) ?
    C6 C7 C8 . . 127.71(17) ?
    C7 C8 H8A . . 109.5 ?
    C7 C8 H8B . . 109.5 ?
    C7 C8 H8C . . 109.5 ?
    H8A C8 H8B . . 109.5 ?
    H8A C8 H8C . . 109.5 ?
    H8B C8 H8C . . 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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    Sr1 O2 C1 Sr1 . . . 3_666 -151.3(3) ?
    Sr1 O2 C1 N1 . . . . -175.1(2) ?
    Sr1 O2 C1 N1 3_666 . . . -23.76(15) ?
    Sr1 O2 C1 C2 . . . . -1.4(4) ?
    Sr1 O2 C1 C2 3_666 . . . 149.95(14) ?
    Sr1 O6 C5 Sr1 . . . 3_766 -162.9(3) ?
    Sr1 O6 C5 N2 3_766 . . . -20.16(16) ?
    Sr1 O6 C5 N2 . . . . 177.0(2) ?
    Sr1 O6 C5 C6 . . . . -7.8(4) ?
    Sr1 O6 C5 C6 3_766 . . . 155.04(14) ?
    Sr1 N1 C1 O2 3_666 . . . 25.31(16) ?
    Sr1 N1 C1 C2 3_666 . . . -148.50(13) ?
    Sr1 N2 C5 O6 3_766 . . . 20.65(16) ?
    Sr1 N2 C5 C6 3_766 . . . -154.58(13) ?
    Sr1 C1 C2 C3 3_666 . . . -67.2(3) ?
    Sr1 C5 C6 C7 3_766 . . . -73.7(4) ?
    S1 O3 C3 C2 . . . . -19.8(2) ?
    S1 O3 C3 C4 . . . . 164.84(13) ?
    S1 N1 C1 Sr1 . . . 3_666 161.78(14) ?
    S1 N1 C1 O2 . . . . -172.91(13) ?
    S1 N1 C1 C2 . . . . 13.3(2) ?
    S2 O7 C7 C6 . . . . -24.5(2) ?
    S2 O7 C7 C8 . . . . 157.25(14) ?
    S2 N2 C5 Sr1 . . . 3_766 167.42(14) ?
    S2 N2 C5 O6 . . . . -171.93(13) ?
    S2 N2 C5 C6 . . . . 12.8(2) ?
    O2 C1 C2 C3 . . . . -162.30(17) ?
    O3 S1 O5 Sr1 . . . 1_455 -74.19(13) ?
    O3 S1 N1 Sr1 . . . 3_666 116.42(12) ?
    O3 S1 N1 C1 . . . . -35.06(15) ?
    O4 S1 O3 C3 . . . . -82.71(14) ?
    O4 S1 O5 Sr1 . . . 1_455 170.15(11) ?
    O4 S1 N1 Sr1 . . . 3_666 -126.76(12) ?
    O4 S1 N1 C1 . . . . 81.76(15) ?
    O5 S1 O3 C3 . . . . 155.40(13) ?
    O5 S1 N1 Sr1 . . . 3_666 5.17(15) ?
    O5 S1 N1 C1 . . . . -146.30(13) ?
    O6 C5 C6 C7 . . . . -165.34(17) ?
    O7 S2 O9 Sr1 . . . 1_655 -82.06(12) ?
    O7 S2 N2 Sr1 . . . 3_766 123.73(13) ?
    O7 S2 N2 C5 . . . . -35.08(15) ?
    O8 S2 O7 C7 . . . . -79.80(14) ?
    O8 S2 O9 Sr1 . . . 1_655 161.68(10) ?
    O8 S2 N2 Sr1 . . . 3_766 -119.74(13) ?
    O8 S2 N2 C5 . . . . 81.44(15) ?
    O9 S2 O7 C7 . . . . 157.64(12) ?
    O9 S2 N2 Sr1 . . . 3_766 12.10(16) ?
    O9 S2 N2 C5 . . . . -146.71(13) ?
    N1 S1 O3 C3 . . . . 38.52(15) ?
    N1 S1 O5 Sr1 . . . 1_455 39.33(14) ?
    N1 C1 C2 C3 . . . . 11.3(3) ?
    N2 S2 O7 C7 . . . . 40.92(14) ?
    N2 S2 O9 Sr1 . . . 1_655 31.28(14) ?
    N2 C5 C6 C7 . . . . 9.7(3) ?
    C1 C2 C3 O3 . . . . -7.2(3) ?
    C1 C2 C3 C4 . . . . 167.20(19) ?
    C5 C6 C7 O7 . . . . -3.0(3) ?
    C5 C6 C7 C8 . . . . 175.01(18) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    O1 H1A O4 4_665 0.79(3) 2.18(3) 2.899(2) 151(3)
    O1 H1B O8 3_765 0.83(3) 2.22(3) 2.9850(19) 152(3)
    C4 H4B O5 4_665 0.98 2.37 3.273(3) 153
    C6 H6 O8 3_765 0.95 2.47 3.318(2) 148
