# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex1
_database_code_depnum_ccdc_archive 'CCDC 1866768'
_audit_update_record             
;
2018-09-10 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H11 Li O5 S'
_chemical_formula_sum            'C12 H11 Li O5 S'
_chemical_formula_weight         274.21

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.1995(13)
_cell_length_b                   10.621(2)
_cell_length_c                   10.8086(17)
_cell_angle_alpha                73.540(16)
_cell_angle_beta                 87.889(15)
_cell_angle_gamma                74.954(18)
_cell_volume                     658.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1418
_cell_measurement_theta_min      3.24
_cell_measurement_theta_max      27.56

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             284
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9483
_exptl_absorpt_correction_T_max  0.9578
_exptl_absorpt_process_details   
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3881
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0780
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.24
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2315
_reflns_number_gt                1754
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_cell_refinement       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction        
;
CrysAlis Pro (Agilent, 2013)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'

_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)+(0.1280P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2315
_refine_ls_number_parameters     181
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0807
_refine_ls_wR_factor_ref         0.2114
_refine_ls_wR_factor_gt          0.1947
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001

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
Li1 Li 0.2375(9) -0.4259(5) 0.6087(5) 0.0360(12) Uani 1 1 d . . .
S1 S 0.10402(14) 0.22922(7) 0.25777(7) 0.0353(4) Uani 1 1 d . . .
O1 O 0.1250(4) -0.3490(2) 0.43086(19) 0.0344(6) Uani 1 1 d . . .
O1W O 0.5474(4) -0.4529(3) 0.6312(3) 0.0507(7) Uani 1 1 d D . .
H1W1 H 0.608(6) -0.395(3) 0.645(4) 0.076 Uiso 1 1 d D . .
H1W2 H 0.649(5) -0.520(3) 0.620(4) 0.076 Uiso 1 1 d D . .
O2 O 0.1556(4) 0.4039(2) -0.3071(2) 0.0380(6) Uani 1 1 d D . .
H2O H 0.065(5) 0.381(4) -0.348(3) 0.057 Uiso 1 1 d D . .
O3 O 0.3007(4) 0.2455(2) 0.3125(2) 0.0468(7) Uani 1 1 d . . .
O4 O -0.1115(4) 0.3037(2) 0.2879(2) 0.0458(7) Uani 1 1 d . . .
C1 C 0.1196(6) -0.2164(3) 0.3898(3) 0.0318(7) Uani 1 1 d . . .
C2 C 0.3114(6) -0.1745(3) 0.3508(4) 0.0448(9) Uani 1 1 d . . .
H2A H 0.4458 -0.2393 0.3523 0.054 Uiso 1 1 calc R . .
C3 C 0.3065(6) -0.0385(3) 0.3098(3) 0.0443(9) Uani 1 1 d . . .
H3 H 0.4368 -0.0117 0.2852 0.053 Uiso 1 1 calc R . .
C4 C 0.1063(5) 0.0575(3) 0.3055(3) 0.0317(7) Uani 1 1 d . . .
C5 C -0.0874(5) 0.0193(3) 0.3419(3) 0.0368(8) Uani 1 1 d . . .
H5 H -0.2218 0.0846 0.3387 0.044 Uiso 1 1 calc R . .
C6 C -0.0798(6) -0.1185(3) 0.3837(3) 0.0379(8) Uani 1 1 d . . .
H6 H -0.2104 -0.1451 0.4079 0.045 Uiso 1 1 calc R . .
C7 C 0.1238(6) 0.2769(3) 0.0893(3) 0.0361(8) Uani 1 1 d . . .
C8 C 0.2908(6) 0.3342(4) 0.0324(3) 0.0459(9) Uani 1 1 d . . .
H8 H 0.3986 0.3446 0.0836 0.055 Uiso 1 1 calc R . .
C9 C 0.2988(6) 0.3762(4) -0.0998(3) 0.0482(10) Uani 1 1 d . . .
H9 H 0.4119 0.4154 -0.1374 0.058 Uiso 1 1 calc R . .
C10 C 0.1411(6) 0.3609(3) -0.1774(3) 0.0347(8) Uani 1 1 d . . .
C11 C -0.0271(6) 0.3034(4) -0.1188(3) 0.0469(9) Uani 1 1 d . . .
H11 H -0.1356 0.2933 -0.1697 0.056 Uiso 1 1 calc R . .
C12 C -0.0354(7) 0.2618(4) 0.0118(3) 0.0510(10) Uani 1 1 d . . .
H12 H -0.1487 0.2228 0.0495 0.061 Uiso 1 1 calc R . .


_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
Li1 O1W 1.882(6) . ?
Li1 O1 1.940(6) . ?
Li1 O4 1.943(6) 2_556 ?
Li1 O2 1.966(5) 1_546 ?
Li1 C1 2.717(6) . ?
S1 O4 1.443(3) . ?
S1 O3 1.445(2) . ?
S1 C4 1.745(3) . ?
S1 C7 1.756(3) . ?
O1 C1 1.343(4) . ?
O1W H1W1 0.85(3) . ?
O1W H1W2 0.85(3) . ?
O2 C10 1.353(4) . ?
O2 Li1 1.966(5) 1_564 ?
O2 H2O 0.85(3) . ?
O4 Li1 1.943(6) 2_556 ?
C1 C6 1.383(5) . ?
C1 C2 1.386(5) . ?
C2 C3 1.378(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.379(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(4) . ?
C5 C6 1.393(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.374(5) . ?
C7 C12 1.385(5) . ?
C8 C9 1.374(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.381(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.387(5) . ?
C11 C12 1.358(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?

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
O1W Li1 O1 114.5(3) . . ?
O1W Li1 O4 103.0(3) . 2_556 ?
O1 Li1 O4 111.2(3) . 2_556 ?
O1W Li1 O2 109.6(3) . 1_546 ?
O1 Li1 O2 112.3(3) . 1_546 ?
O4 Li1 O2 105.5(3) 2_556 1_546 ?
O1W Li1 C1 104.5(2) . . ?
O1 Li1 C1 27.58(11) . . ?
O4 Li1 C1 90.1(2) 2_556 . ?
O2 Li1 C1 137.7(3) 1_546 . ?
O4 S1 O3 117.90(15) . . ?
O4 S1 C4 106.99(14) . . ?
O3 S1 C4 109.12(14) . . ?
O4 S1 C7 107.86(14) . . ?
O3 S1 C7 107.41(15) . . ?
C4 S1 C7 107.09(15) . . ?
C1 O1 Li1 110.4(2) . . ?
Li1 O1W H1W1 125(3) . . ?
Li1 O1W H1W2 126(3) . . ?
H1W1 O1W H1W2 109.1(17) . . ?
C10 O2 Li1 121.3(2) . 1_564 ?
C10 O2 H2O 113(3) . . ?
Li1 O2 H2O 117(3) 1_564 . ?
S1 O4 Li1 139.4(2) . 2_556 ?
O1 C1 C6 120.3(3) . . ?
O1 C1 C2 121.1(3) . . ?
C6 C1 C2 118.6(3) . . ?
C6 C1 Li1 119.2(2) . . ?
C2 C1 Li1 106.4(2) . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 H2A 119.4 . . ?
C1 C2 H2A 119.4 . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 S1 120.2(3) . . ?
C3 C4 S1 118.8(2) . . ?
C4 C5 C6 119.1(3) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C5 120.9(3) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C12 119.2(3) . . ?
C8 C7 S1 120.8(3) . . ?
C12 C7 S1 119.9(3) . . ?
C7 C8 C9 120.1(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C10 120.8(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
O2 C10 C9 118.8(3) . . ?
O2 C10 C11 122.8(3) . . ?
C9 C10 C11 118.4(3) . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C7 120.5(3) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?

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
O1W Li1 O1 C1 -74.0(4) . . . . ?
O4 Li1 O1 C1 42.3(4) 2_556 . . . ?
O2 Li1 O1 C1 160.3(3) 1_546 . . . ?
O3 S1 O4 Li1 -2.7(3) . . . 2_556 ?
C4 S1 O4 Li1 120.7(3) . . . 2_556 ?
C7 S1 O4 Li1 -124.4(3) . . . 2_556 ?
Li1 O1 C1 C6 -101.2(3) . . . . ?
Li1 O1 C1 C2 79.8(4) . . . . ?
O1W Li1 C1 O1 115.4(4) . . . . ?
O4 Li1 C1 O1 -141.1(4) 2_556 . . . ?
O2 Li1 C1 O1 -27.6(4) 1_546 . . . ?
O1W Li1 C1 C6 -140.6(3) . . . . ?
O1 Li1 C1 C6 104.1(3) . . . . ?
O4 Li1 C1 C6 -37.0(3) 2_556 . . . ?
O2 Li1 C1 C6 76.5(5) 1_546 . . . ?
O1W Li1 C1 C2 -3.2(3) . . . . ?
O1 Li1 C1 C2 -118.5(4) . . . . ?
O4 Li1 C1 C2 100.3(3) 2_556 . . . ?
O2 Li1 C1 C2 -146.1(4) 1_546 . . . ?
O1 C1 C2 C3 -179.4(3) . . . . ?
C6 C1 C2 C3 1.6(5) . . . . ?
Li1 C1 C2 C3 -136.0(3) . . . . ?
C1 C2 C3 C4 -1.1(6) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C2 C3 C4 S1 178.2(3) . . . . ?
O4 S1 C4 C5 9.8(3) . . . . ?
O3 S1 C4 C5 138.4(3) . . . . ?
C7 S1 C4 C5 -105.6(3) . . . . ?
O4 S1 C4 C3 -168.1(3) . . . . ?
O3 S1 C4 C3 -39.5(3) . . . . ?
C7 S1 C4 C3 76.5(3) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
S1 C4 C5 C6 -177.9(2) . . . . ?
O1 C1 C6 C5 179.7(3) . . . . ?
C2 C1 C6 C5 -1.3(5) . . . . ?
Li1 C1 C6 C5 131.0(3) . . . . ?
C4 C5 C6 C1 0.5(5) . . . . ?
O4 S1 C7 C8 120.7(3) . . . . ?
O3 S1 C7 C8 -7.3(4) . . . . ?
C4 S1 C7 C8 -124.4(3) . . . . ?
O4 S1 C7 C12 -56.7(3) . . . . ?
O3 S1 C7 C12 175.2(3) . . . . ?
C4 S1 C7 C12 58.1(3) . . . . ?
C12 C7 C8 C9 0.1(6) . . . . ?
S1 C7 C8 C9 -177.3(3) . . . . ?
C7 C8 C9 C10 -0.4(6) . . . . ?
Li1 O2 C10 C9 -40.0(4) 1_564 . . . ?
Li1 O2 C10 C11 139.2(4) 1_564 . . . ?
C8 C9 C10 O2 179.9(3) . . . . ?
C8 C9 C10 C11 0.6(6) . . . . ?
O2 C10 C11 C12 -179.9(3) . . . . ?
C9 C10 C11 C12 -0.7(6) . . . . ?
C10 C11 C12 C7 0.5(6) . . . . ?
C8 C7 C12 C11 -0.2(6) . . . . ?
S1 C7 C12 C11 177.3(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W1 O3 0.85(3) 1.986(11) 2.826(3) 170(4) 2_656
O1W H1W2 O1 0.85(3) 1.890(12) 2.736(3) 172(4) 2_646
O2 H2O O1 0.85(3) 1.664(11) 2.509(3) 176(4) 2

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.118
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex3
_database_code_depnum_ccdc_archive 'CCDC 1866770'
_audit_update_record             
;
2018-09-10 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H21 K O9 S2'
_chemical_formula_sum            'C24 H21 K O9 S2'
_chemical_formula_weight         556.63

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'
K K 0.2009 0.2494 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P na21'
_symmetry_space_group_name_Hall  'P 2c -2n'

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

_cell_length_a                   23.135(2)
_cell_length_b                   18.519(2)
_cell_length_c                   5.9607(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2553.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1187
_cell_measurement_theta_min      3.67
_cell_measurement_theta_max      26.43

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1152
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9166
_exptl_absorpt_correction_T_max  0.9317
_exptl_absorpt_process_details   
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5661
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0806
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.42
_diffrn_reflns_theta_max         27.56
_reflns_number_total             4494
_reflns_number_gt                3495
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_cell_refinement       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction        
;
CrysAlis Pro (Agilent, 2013)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'

_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)+(0.0324P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(7)
_refine_ls_number_reflns         4494
_refine_ls_number_parameters     340
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1120
_refine_ls_wR_factor_gt          0.0996
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_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
K1 K 0.30029(4) -0.09050(5) 0.56296(19) 0.0368(2) Uani 1 1 d . . .
S1 S 0.36488(4) 0.03078(6) 1.0835(2) 0.0299(3) Uani 1 1 d . . .
S2 S 0.18525(5) -0.05563(6) 0.0301(2) 0.0365(3) Uani 1 1 d . . .
O1 O 0.59237(14) 0.16360(17) 0.9691(6) 0.0420(9) Uani 1 1 d D . .
H1O H 0.597(2) 0.2004(18) 1.053(7) 0.063 Uiso 1 1 d D . .
O1W O 0.32299(18) -0.18584(19) 0.9720(7) 0.0609(12) Uani 1 1 d D . .
H1W1 H 0.337(2) -0.150(2) 1.044(10) 0.091 Uiso 1 1 d D . .
H1W2 H 0.3503(15) -0.211(3) 0.916(10) 0.091 Uiso 1 1 d D . .
O2 O 0.35604(13) 0.01321(16) 1.3160(5) 0.0380(8) Uani 1 1 d . . .
O3 O 0.35679(14) -0.02624(16) 0.9197(6) 0.0385(8) Uani 1 1 d . . .
O4 O 0.21871(17) 0.2796(2) 0.8758(6) 0.0516(10) Uani 1 1 d D . .
H4O H 0.201(2) 0.283(3) 0.752(6) 0.077 Uiso 1 1 d D . .
O5 O -0.02372(16) -0.2324(2) 0.1030(6) 0.0531(10) Uani 1 1 d D . .
H5O H -0.046(2) -0.232(3) -0.012(6) 0.080 Uiso 1 1 d D . .
O6 O 0.20432(14) -0.0543(2) -0.2007(6) 0.0467(9) Uani 1 1 d . . .
O7 O 0.22608(15) -0.07759(19) 0.1973(6) 0.0489(10) Uani 1 1 d . . .
O8 O 0.09752(15) 0.23193(17) 0.2625(6) 0.0451(9) Uani 1 1 d . . .
C1 C 0.54006(18) 0.1320(2) 1.0025(8) 0.0330(11) Uani 1 1 d . . .
C2 C 0.51687(19) 0.0912(2) 0.8274(9) 0.0352(11) Uani 1 1 d . . .
H2 H 0.5371 0.0864 0.6934 0.042 Uiso 1 1 calc R . .
C3 C 0.46477(19) 0.0587(2) 0.8534(8) 0.0307(10) Uani 1 1 d . . .
H3 H 0.4493 0.0315 0.7367 0.037 Uiso 1 1 calc R . .
C4 C 0.43447(16) 0.0656(2) 1.0522(8) 0.0276(9) Uani 1 1 d . . .
C5 C 0.4575(2) 0.1059(3) 1.2280(8) 0.0385(12) Uani 1 1 d . . .
H5A H 0.4374 0.1111 1.3620 0.046 Uiso 1 1 calc R . .
C6 C 0.5105(2) 0.1377(3) 1.1998(8) 0.0405(13) Uani 1 1 d . . .
H6 H 0.5266 0.1637 1.3176 0.049 Uiso 1 1 calc R . .
C7 C 0.31993(19) 0.1031(2) 1.0174(8) 0.0307(10) Uani 1 1 d . . .
C8 C 0.3091(3) 0.1552(3) 1.1744(9) 0.068(2) Uani 1 1 d . . .
H8 H 0.3250 0.1508 1.3171 0.081 Uiso 1 1 calc R . .
C9 C 0.2751(3) 0.2143(3) 1.1249(9) 0.068(2) Uani 1 1 d . . .
H9 H 0.2678 0.2491 1.2338 0.082 Uiso 1 1 calc R . .
C10 C 0.2524(2) 0.2213(3) 0.9150(9) 0.0368(12) Uani 1 1 d . . .
C11 C 0.2637(2) 0.1707(3) 0.7532(9) 0.0483(14) Uani 1 1 d . . .
H11 H 0.2486 0.1761 0.6096 0.058 Uiso 1 1 calc R . .
C12 C 0.2977(2) 0.1115(3) 0.8046(9) 0.0480(14) Uani 1 1 d . . .
H12 H 0.3056 0.0772 0.6948 0.058 Uiso 1 1 calc R . .
C13 C 0.1169(2) 0.1664(3) 0.2101(9) 0.0362(12) Uani 1 1 d . . .
C14 C 0.1445(3) 0.1241(3) 0.3666(9) 0.0528(15) Uani 1 1 d . . .
H14 H 0.1492 0.1417 0.5116 0.063 Uiso 1 1 calc R . .
C15 C 0.1654(2) 0.0564(3) 0.3142(9) 0.0492(14) Uani 1 1 d . . .
H15 H 0.1836 0.0287 0.4236 0.059 Uiso 1 1 calc R . .
C16 C 0.15912(19) 0.0297(2) 0.0985(9) 0.0336(10) Uani 1 1 d . . .
C17 C 0.1304(2) 0.0715(3) -0.0568(8) 0.0491(15) Uani 1 1 d . . .
H17 H 0.1248 0.0536 -0.2010 0.059 Uiso 1 1 calc R . .
C18 C 0.1098(2) 0.1387(3) -0.0042(9) 0.0475(14) Uani 1 1 d . . .
H18 H 0.0909 0.1659 -0.1129 0.057 Uiso 1 1 calc R . .
C19 C 0.0252(2) -0.1944(2) 0.0748(10) 0.0397(11) Uani 1 1 d . . .
C20 C 0.0369(2) -0.1546(3) -0.1147(9) 0.0574(16) Uani 1 1 d . . .
H20 H 0.0109 -0.1554 -0.2337 0.069 Uiso 1 1 calc R . .
C21 C 0.0858(2) -0.1139(3) -0.1311(9) 0.0554(16) Uani 1 1 d . . .
H21 H 0.0926 -0.0865 -0.2593 0.067 Uiso 1 1 calc R . .
C22 C 0.12545(18) -0.1133(2) 0.0431(9) 0.0347(11) Uani 1 1 d . . .
C23 C 0.1151(2) -0.1547(3) 0.2302(10) 0.0551(16) Uani 1 1 d . . .
H23 H 0.1419 -0.1555 0.3463 0.066 Uiso 1 1 calc R . .
C24 C 0.0660(3) -0.1945(3) 0.2466(10) 0.0573(16) Uani 1 1 d . . .
H24 H 0.0595 -0.2221 0.3744 0.069 Uiso 1 1 calc R . .


_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
K1 O4 2.688(4) 3_544 ?
K1 O6 2.714(3) 1_556 ?
K1 O2 2.742(3) 1_554 ?
K1 O3 2.765(3) . ?
K1 O7 2.785(4) . ?
K1 O1 2.883(3) 2_654 ?
K1 O1W 3.056(4) . ?
S1 O2 1.438(3) . ?
S1 O3 1.450(3) . ?
S1 C7 1.741(4) . ?
S1 C4 1.745(4) . ?
S2 O7 1.432(3) . ?
S2 O6 1.445(3) . ?
S2 C16 1.740(4) . ?
S2 C22 1.749(4) . ?
O1 C1 1.359(5) . ?
O1 K1 2.883(3) 2_655 ?
O1 H1O 0.85(5) . ?
O1W H1W1 0.85(5) . ?
O1W H1W2 0.85(5) . ?
O2 K1 2.742(3) 1_556 ?
O4 C10 1.351(6) . ?
O4 K1 2.688(4) 3 ?
O4 H4O 0.85(5) . ?
O5 C19 1.344(5) . ?
O5 H5O 0.85(5) . ?
O6 K1 2.714(3) 1_554 ?
O8 C13 1.330(5) . ?
C1 C6 1.365(6) . ?
C1 C2 1.396(6) . ?
C2 C3 1.356(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(6) . ?
C5 C6 1.369(6) . ?
C5 H5A 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.367(7) . ?
C7 C12 1.378(7) . ?
C8 C9 1.379(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.363(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.371(7) . ?
C11 C12 1.383(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.375(7) . ?
C13 C18 1.387(7) . ?
C14 C15 1.381(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(6) . ?
C17 C18 1.369(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.375(7) . ?
C19 C24 1.392(7) . ?
C20 C21 1.364(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.385(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.375(7) . ?
C23 C24 1.357(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?

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
O4 K1 O6 107.63(12) 3_544 1_556 ?
O4 K1 O2 118.75(11) 3_544 1_554 ?
O6 K1 O2 119.36(11) 1_556 1_554 ?
O4 K1 O3 141.41(11) 3_544 . ?
O6 K1 O3 83.17(11) 1_556 . ?
O2 K1 O3 83.63(10) 1_554 . ?
O4 K1 O7 69.58(11) 3_544 . ?
O6 K1 O7 83.15(11) 1_556 . ?
O2 K1 O7 79.03(11) 1_554 . ?
O3 K1 O7 148.91(10) . . ?
O4 K1 O1 68.91(11) 3_544 2_654 ?
O6 K1 O1 157.16(11) 1_556 2_654 ?
O2 K1 O1 79.60(9) 1_554 2_654 ?
O3 K1 O1 86.80(10) . 2_654 ?
O7 K1 O1 114.79(11) . 2_654 ?
O4 K1 O1W 80.92(11) 3_544 . ?
O6 K1 O1W 82.49(11) 1_556 . ?
O2 K1 O1W 138.78(11) 1_554 . ?
O3 K1 O1W 63.50(10) . . ?
O7 K1 O1W 141.27(11) . . ?
O1 K1 O1W 74.67(10) 2_654 . ?
O2 S1 O3 117.7(2) . . ?
O2 S1 C7 107.9(2) . . ?
O3 S1 C7 109.3(2) . . ?
O2 S1 C4 108.6(2) . . ?
O3 S1 C4 108.5(2) . . ?
C7 S1 C4 104.03(19) . . ?
O7 S2 O6 117.8(2) . . ?
O7 S2 C16 108.9(2) . . ?
O6 S2 C16 108.3(2) . . ?
O7 S2 C22 108.5(2) . . ?
O6 S2 C22 107.1(2) . . ?
C16 S2 C22 105.6(2) . . ?
C1 O1 K1 122.4(3) . 2_655 ?
C1 O1 H1O 111(4) . . ?
K1 O1 H1O 99(4) 2_655 . ?
K1 O1W H1W1 91(5) . . ?
K1 O1W H1W2 97(5) . . ?
H1W1 O1W H1W2 110.2(18) . . ?
S1 O2 K1 137.96(19) . 1_556 ?
S1 O3 K1 153.13(19) . . ?
C10 O4 K1 137.5(3) . 3 ?
C10 O4 H4O 119(4) . . ?
K1 O4 H4O 103(4) 3 . ?
C19 O5 H5O 113(4) . . ?
S2 O6 K1 137.7(2) . 1_554 ?
S2 O7 K1 167.3(2) . . ?
O1 C1 C6 122.7(4) . . ?
O1 C1 C2 117.8(4) . . ?
C6 C1 C2 119.6(4) . . ?
C3 C2 C1 119.8(4) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 120.1(4) . . ?
C3 C4 S1 121.7(4) . . ?
C5 C4 S1 118.1(4) . . ?
C6 C5 C4 118.7(4) . . ?
C6 C5 H5A 120.6 . . ?
C4 C5 H5A 120.6 . . ?
C1 C6 C5 121.4(5) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C12 118.8(4) . . ?
C8 C7 S1 119.8(4) . . ?
C12 C7 S1 121.3(4) . . ?
C7 C8 C9 121.2(5) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 119.5(5) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
O4 C10 C9 117.2(5) . . ?
O4 C10 C11 122.4(5) . . ?
C9 C10 C11 120.4(5) . . ?
C10 C11 C12 119.7(5) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C7 C12 C11 120.4(5) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
O8 C13 C14 121.1(5) . . ?
O8 C13 C18 120.9(5) . . ?
C14 C13 C18 118.0(5) . . ?
C13 C14 C15 121.8(5) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C16 119.9(5) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 118.3(4) . . ?
C17 C16 S2 121.4(4) . . ?
C15 C16 S2 120.4(4) . . ?
C18 C17 C16 121.6(5) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C13 120.4(5) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
O5 C19 C20 123.3(5) . . ?
O5 C19 C24 118.6(5) . . ?
C20 C19 C24 118.1(5) . . ?
C21 C20 C19 121.2(5) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 120.0(5) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 119.2(4) . . ?
C23 C22 S2 121.0(4) . . ?
C21 C22 S2 119.7(4) . . ?
C24 C23 C22 120.5(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C19 120.9(5) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?

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
O3 S1 O2 K1 -20.5(4) . . . 1_556 ?
C7 S1 O2 K1 103.7(3) . . . 1_556 ?
C4 S1 O2 K1 -144.1(2) . . . 1_556 ?
O2 S1 O3 K1 113.8(4) . . . . ?
C7 S1 O3 K1 -9.7(5) . . . . ?
C4 S1 O3 K1 -122.6(4) . . . . ?
O4 K1 O3 S1 -154.7(4) 3_544 . . . ?
O6 K1 O3 S1 -44.9(4) 1_556 . . . ?
O2 K1 O3 S1 75.8(4) 1_554 . . . ?
O7 K1 O3 S1 19.5(6) . . . . ?
O1 K1 O3 S1 155.6(4) 2_654 . . . ?
O1W K1 O3 S1 -129.9(5) . . . . ?
O7 S2 O6 K1 4.6(4) . . . 1_554 ?
C16 S2 O6 K1 128.6(3) . . . 1_554 ?
C22 S2 O6 K1 -117.9(3) . . . 1_554 ?
O6 S2 O7 K1 122.3(11) . . . . ?
C16 S2 O7 K1 -1.4(12) . . . . ?
C22 S2 O7 K1 -115.9(11) . . . . ?
O4 K1 O7 S2 164.3(11) 3_544 . . . ?
O6 K1 O7 S2 52.6(11) 1_556 . . . ?
O2 K1 O7 S2 -69.2(11) 1_554 . . . ?
O3 K1 O7 S2 -11.9(12) . . . . ?
O1 K1 O7 S2 -142.2(11) 2_654 . . . ?
O1W K1 O7 S2 121.5(11) . . . . ?
K1 O1 C1 C6 90.9(5) 2_655 . . . ?
K1 O1 C1 C2 -87.9(4) 2_655 . . . ?
O1 C1 C2 C3 180.0(4) . . . . ?
C6 C1 C2 C3 1.1(7) . . . . ?
C1 C2 C3 C4 0.0(7) . . . . ?
C2 C3 C4 C5 -0.4(7) . . . . ?
C2 C3 C4 S1 174.7(3) . . . . ?
O2 S1 C4 C3 151.6(4) . . . . ?
O3 S1 C4 C3 22.6(4) . . . . ?
C7 S1 C4 C3 -93.7(4) . . . . ?
O2 S1 C4 C5 -33.2(4) . . . . ?
O3 S1 C4 C5 -162.3(3) . . . . ?
C7 S1 C4 C5 81.5(4) . . . . ?
C3 C4 C5 C6 -0.4(7) . . . . ?
S1 C4 C5 C6 -175.6(4) . . . . ?
O1 C1 C6 C5 179.3(4) . . . . ?
C2 C1 C6 C5 -1.9(8) . . . . ?
C4 C5 C6 C1 1.5(8) . . . . ?
O2 S1 C7 C8 34.7(5) . . . . ?
O3 S1 C7 C8 163.9(4) . . . . ?
C4 S1 C7 C8 -80.4(5) . . . . ?
O2 S1 C7 C12 -149.4(4) . . . . ?
O3 S1 C7 C12 -20.3(5) . . . . ?
C4 S1 C7 C12 95.4(4) . . . . ?
C12 C7 C8 C9 2.0(9) . . . . ?
S1 C7 C8 C9 178.0(5) . . . . ?
C7 C8 C9 C10 -0.7(11) . . . . ?
K1 O4 C10 C9 18.5(8) 3 . . . ?
K1 O4 C10 C11 -161.5(4) 3 . . . ?
C8 C9 C10 O4 179.1(6) . . . . ?
C8 C9 C10 C11 -0.9(10) . . . . ?
O4 C10 C11 C12 -178.9(5) . . . . ?
C9 C10 C11 C12 1.1(9) . . . . ?
C8 C7 C12 C11 -1.8(8) . . . . ?
S1 C7 C12 C11 -177.7(4) . . . . ?
C10 C11 C12 C7 0.3(8) . . . . ?
O8 C13 C14 C15 -179.4(5) . . . . ?
C18 C13 C14 C15 0.8(9) . . . . ?
C13 C14 C15 C16 0.5(9) . . . . ?
C14 C15 C16 C17 -1.9(8) . . . . ?
C14 C15 C16 S2 180.0(4) . . . . ?
O7 S2 C16 C17 164.1(4) . . . . ?
O6 S2 C16 C17 34.9(5) . . . . ?
C22 S2 C16 C17 -79.6(5) . . . . ?
O7 S2 C16 C15 -17.8(5) . . . . ?
O6 S2 C16 C15 -147.0(4) . . . . ?
C22 S2 C16 C15 98.5(5) . . . . ?
C15 C16 C17 C18 2.0(8) . . . . ?
S2 C16 C17 C18 -179.9(4) . . . . ?
C16 C17 C18 C13 -0.6(9) . . . . ?
O8 C13 C18 C17 179.4(5) . . . . ?
C14 C13 C18 C17 -0.8(8) . . . . ?
O5 C19 C20 C21 176.7(5) . . . . ?
C24 C19 C20 C21 -2.6(9) . . . . ?
C19 C20 C21 C22 1.3(9) . . . . ?
C20 C21 C22 C23 0.8(9) . . . . ?
C20 C21 C22 S2 -175.0(5) . . . . ?
O7 S2 C22 C23 18.4(5) . . . . ?
O6 S2 C22 C23 146.6(4) . . . . ?
C16 S2 C22 C23 -98.2(4) . . . . ?
O7 S2 C22 C21 -165.8(4) . . . . ?
O6 S2 C22 C21 -37.7(5) . . . . ?
C16 S2 C22 C21 77.6(5) . . . . ?
C21 C22 C23 C24 -1.5(9) . . . . ?
S2 C22 C23 C24 174.2(5) . . . . ?
C22 C23 C24 C19 0.2(9) . . . . ?
O5 C19 C24 C23 -177.4(5) . . . . ?
C20 C19 C24 C23 1.8(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W1 O3 0.85(5) 2.46(5) 3.073(5) 130(6) .
O1W H1W2 O8 0.85(5) 1.849(13) 2.695(5) 172(6) 3_545
O1 H1O O8 0.85(5) 1.770(15) 2.611(5) 169(5) 4_556
O5 H5O O8 0.85(5) 1.803(13) 2.652(5) 175(6) 2_554
O4 H4O O1W 0.85(5) 1.85(2) 2.671(5) 162(6) 3_554

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.064
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex5
_database_code_depnum_ccdc_archive 'CCDC 1866772'
_audit_update_record             
;
2018-09-10 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H19 Cs O6 S'
_chemical_formula_sum            'C15 H19 Cs O6 S'
_chemical_formula_weight         460.27

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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   5.8453(4)
_cell_length_b                   20.2492(13)
_cell_length_c                   16.2705(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.810(7)
_cell_angle_gamma                90.00
_cell_volume                     1903.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1425
_cell_measurement_theta_min      3.24
_cell_measurement_theta_max      27.56

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_exptl_absorpt_coefficient_mu    2.079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6577
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6696
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.24
_diffrn_reflns_theta_max         27.56
_reflns_number_total             4359
_reflns_number_gt                3012
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_cell_refinement       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction        
;
CrysAlis Pro (Agilent, 2013)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'

_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)+(0.0956P)²+4.1714P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4359
_refine_ls_number_parameters     213
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1977
_refine_ls_wR_factor_gt          0.1746
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_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
Cs1 Cs 0.84610(9) 0.48550(3) 0.70473(3) 0.0661(2) Uani 1 1 d . . .
S1 S 0.6454(3) 0.88360(8) 0.64969(11) 0.0473(4) Uani 1 1 d . . .
O1 O 0.2378(9) 0.9289(3) 0.3019(3) 0.0596(12) Uani 1 1 d D . .
H1O H 0.326(13) 0.920(5) 0.266(4) 0.089 Uiso 1 1 d D . .
O1W O 1.189(2) 0.5518(6) 0.5765(7) 0.210(7) Uani 1 1 d . . .
H1W1 H 1.2890 0.5702 0.6127 0.314 Uiso 1 1 d R . .
H1W2 H 1.1612 0.5772 0.5345 0.314 Uiso 1 1 d R . .
O2 O 0.5133(9) 0.9203(2) 0.7029(3) 0.0631(13) Uani 1 1 d . . .
O3 O 0.8936(7) 0.8947(3) 0.6578(3) 0.0600(12) Uani 1 1 d . . .
O4 O 0.4962(9) 0.6005(2) 0.6966(3) 0.0614(12) Uani 1 1 d . . .
O5 O 0.922(3) 0.3748(6) 0.5639(8) 0.215(7) Uani 1 1 d D . .
H5O H 1.0605 0.3875 0.5797 0.322 Uiso 1 1 d R . .
C1 C 0.3376(10) 0.9193(3) 0.3812(5) 0.0489(15) Uani 1 1 d . . .
C2 C 0.2171(11) 0.9363(3) 0.4450(5) 0.0550(17) Uani 1 1 d . . .
H2 H 0.0712 0.9554 0.4323 0.066 Uiso 1 1 calc R . .
C3 C 0.3073(11) 0.9256(3) 0.5259(5) 0.0521(16) Uani 1 1 d . . .
H3 H 0.2212 0.9358 0.5677 0.062 Uiso 1 1 calc R . .
C4 C 0.5287(9) 0.8995(3) 0.5460(4) 0.0422(13) Uani 1 1 d . . .
C5 C 0.6525(11) 0.8838(3) 0.4837(4) 0.0513(15) Uani 1 1 d . . .
H5 H 0.8006 0.8663 0.4970 0.062 Uiso 1 1 calc R . .
C6 C 0.5591(10) 0.8938(3) 0.4010(5) 0.0514(16) Uani 1 1 d . . .
H6 H 0.6448 0.8834 0.3591 0.062 Uiso 1 1 calc R . .
C7 C 0.5315(11) 0.6641(3) 0.6881(4) 0.0493(15) Uani 1 1 d . . .
C8 C 0.3743(11) 0.7116(4) 0.7089(5) 0.0589(18) Uani 1 1 d . . .
H8 H 0.2445 0.6981 0.7311 0.071 Uiso 1 1 calc R . .
C9 C 0.4102(12) 0.7785(3) 0.6969(5) 0.0557(17) Uani 1 1 d . . .
H9 H 0.3035 0.8092 0.7105 0.067 Uiso 1 1 calc R . .
C10 C 0.6014(10) 0.7997(3) 0.6652(4) 0.0436(13) Uani 1 1 d . . .
C11 C 0.7596(11) 0.7540(3) 0.6443(5) 0.0559(17) Uani 1 1 d . . .
H11 H 0.8889 0.7683 0.6223 0.067 Uiso 1 1 calc R . .
C12 C 0.7259(12) 0.6880(4) 0.6559(5) 0.0583(18) Uani 1 1 d . . .
H12 H 0.8345 0.6580 0.6420 0.070 Uiso 1 1 calc R . .
C13 C 0.684(4) 0.2722(15) 0.5446(19) 0.293(14) Uani 1 1 d DU . .
H13A H 0.5771 0.3007 0.5106 0.440 Uiso 1 1 calc R . .
H13B H 0.6201 0.2597 0.5933 0.440 Uiso 1 1 calc R . .
H13C H 0.7105 0.2334 0.5135 0.440 Uiso 1 1 calc R . .
C14 C 0.913(4) 0.3085(7) 0.5705(17) 0.227(10) Uani 1 1 d DU . .
H14 H 0.9777 0.2988 0.5198 0.272 Uiso 1 1 calc R . .
C15 C 1.089(4) 0.2675(13) 0.6295(16) 0.253(12) Uani 1 1 d DU . .
H15A H 1.2368 0.2691 0.6108 0.379 Uiso 1 1 calc R . .
H15B H 1.0371 0.2225 0.6298 0.379 Uiso 1 1 calc R . .
H15C H 1.1026 0.2854 0.6847 0.379 Uiso 1 1 calc R . .


_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
Cs1 O2 3.063(5) 2_646 ?
Cs1 O4 3.088(5) . ?
Cs1 O1 3.104(5) 4_676 ?
Cs1 O3 3.107(5) 2_746 ?
Cs1 O5 3.284(13) . ?
Cs1 O1W 3.385(14) . ?
Cs1 H5O 3.2300 . ?
S1 O2 1.450(5) . ?
S1 O3 1.454(5) . ?
S1 C10 1.742(6) . ?
S1 C4 1.750(7) . ?
O1 C1 1.346(8) . ?
O1 Cs1 3.104(5) 4_475 ?
O1 H1O 0.85(7) . ?
O1W H1W1 0.8500 . ?
O1W H1W2 0.8502 . ?
O2 Cs1 3.063(5) 2_656 ?
O3 Cs1 3.107(5) 2_756 ?
O4 C7 1.315(8) . ?
O5 C14 1.349(10) . ?
O5 H5O 0.8500 . ?
C1 C6 1.385(8) . ?
C1 C2 1.386(10) . ?
C2 C3 1.357(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(9) . ?
C5 C6 1.387(10) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.408(9) . ?
C7 C8 1.408(9) . ?
C8 C9 1.389(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.370(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.387(9) . ?
C11 C12 1.369(10) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.528(10) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.540(10) . ?
C14 H14 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?

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 Cs1 O4 81.19(13) 2_646 . ?
O2 Cs1 O1 119.91(14) 2_646 4_676 ?
O4 Cs1 O1 91.89(14) . 4_676 ?
O2 Cs1 O3 71.88(13) 2_646 2_746 ?
O4 Cs1 O3 136.49(14) . 2_746 ?
O1 Cs1 O3 73.86(14) 4_676 2_746 ?
O2 Cs1 O5 103.0(3) 2_646 . ?
O4 Cs1 O5 130.1(3) . . ?
O1 Cs1 O5 124.6(3) 4_676 . ?
O3 Cs1 O5 89.7(2) 2_746 . ?
O2 Cs1 O1W 171.4(2) 2_646 . ?
O4 Cs1 O1W 97.2(3) . . ?
O1 Cs1 O1W 68.4(2) 4_676 . ?
O3 Cs1 O1W 114.0(3) 2_746 . ?
O5 Cs1 O1W 71.6(3) . . ?
O2 Cs1 S1 89.46(10) 2_646 2_746 ?
O4 Cs1 S1 145.84(10) . 2_746 ?
O1 Cs1 S1 64.55(10) 4_676 2_746 ?
O3 Cs1 S1 17.66(9) 2_746 2_746 ?
O5 Cs1 S1 84.0(2) . 2_746 ?
O1W Cs1 S1 96.4(2) . 2_746 ?
O2 Cs1 H5O 113.9 2_646 . ?
O4 Cs1 H5O 139.0 . . ?
O1 Cs1 H5O 109.7 4_676 . ?
O3 Cs1 H5O 84.0 2_746 . ?
O5 Cs1 H5O 15.0 . . ?
O1W Cs1 H5O 62.1 . . ?
S1 Cs1 H5O 74.7 2_746 . ?
O2 S1 O3 118.8(3) . . ?
O2 S1 C10 108.0(3) . . ?
O3 S1 C10 107.7(3) . . ?
O2 S1 C4 108.5(3) . . ?
O3 S1 C4 107.2(3) . . ?
C10 S1 C4 106.0(3) . . ?
O2 S1 Cs1 78.5(2) . 2_756 ?
C10 S1 Cs1 121.4(2) . 2_756 ?
C4 S1 Cs1 127.59(19) . 2_756 ?
C1 O1 Cs1 138.3(4) . 4_475 ?
C1 O1 H1O 114(6) . . ?
Cs1 O1 H1O 104(6) 4_475 . ?
Cs1 O1W H1W1 99.0 . . ?
Cs1 O1W H1W2 132.6 . . ?
H1W1 O1W H1W2 108.5 . . ?
S1 O2 Cs1 169.0(3) . 2_656 ?
S1 O3 Cs1 121.9(3) . 2_756 ?
C7 O4 Cs1 129.0(4) . . ?
C14 O5 Cs1 127.7(15) . . ?
C14 O5 H5O 108.9 . . ?
Cs1 O5 H5O 78.9 . . ?
O1 C1 C6 122.0(6) . . ?
O1 C1 C2 119.1(6) . . ?
C6 C1 C2 118.8(7) . . ?
C3 C2 C1 121.4(6) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 119.9(6) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 119.5(6) . . ?
C5 C4 S1 119.9(5) . . ?
C3 C4 S1 120.6(5) . . ?
C4 C5 C6 120.6(6) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 119.7(6) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
O4 C7 C12 121.6(6) . . ?
O4 C7 C8 121.7(6) . . ?
C12 C7 C8 116.7(6) . . ?
C9 C8 C7 121.0(6) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C8 120.6(6) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 119.8(6) . . ?
C9 C10 S1 120.5(5) . . ?
C11 C10 S1 119.7(5) . . ?
C12 C11 C10 120.2(6) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C7 121.9(6) . . ?
C11 C12 H12 119.1 . . ?
C7 C12 H12 119.1 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O5 C14 C13 120(2) . . ?
O5 C14 C15 124(2) . . ?
C13 C14 C15 112.7(19) . . ?
O5 C14 H14 96.2 . . ?
C13 C14 H14 96.2 . . ?
C15 C14 H14 96.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 S1 O2 Cs1 173.8(16) . . . 2_656 ?
C10 S1 O2 Cs1 -63.3(17) . . . 2_656 ?
C4 S1 O2 Cs1 51.1(17) . . . 2_656 ?
Cs1 S1 O2 Cs1 177.2(17) 2_756 . . 2_656 ?
O2 S1 O3 Cs1 5.2(5) . . . 2_756 ?
C10 S1 O3 Cs1 -117.9(3) . . . 2_756 ?
C4 S1 O3 Cs1 128.4(3) . . . 2_756 ?
O2 Cs1 O4 C7 155.8(6) 2_646 . . . ?
O1 Cs1 O4 C7 35.9(6) 4_676 . . . ?
O3 Cs1 O4 C7 104.2(6) 2_746 . . . ?
O5 Cs1 O4 C7 -104.6(6) . . . . ?
O1W Cs1 O4 C7 -32.6(6) . . . . ?
S1 Cs1 O4 C7 80.0(6) 2_746 . . . ?
O2 Cs1 O5 C14 -33.1(19) 2_646 . . . ?
O4 Cs1 O5 C14 -122.5(17) . . . . ?
O1 Cs1 O5 C14 108.2(18) 4_676 . . . ?
O3 Cs1 O5 C14 38.2(18) 2_746 . . . ?
O1W Cs1 O5 C14 153.7(19) . . . . ?
S1 Cs1 O5 C14 54.9(18) 2_746 . . . ?
Cs1 O1 C1 C6 -157.5(5) 4_475 . . . ?
Cs1 O1 C1 C2 21.4(9) 4_475 . . . ?
O1 C1 C2 C3 178.0(6) . . . . ?
C6 C1 C2 C3 -3.0(10) . . . . ?
C1 C2 C3 C4 2.5(10) . . . . ?
C2 C3 C4 C5 -1.0(10) . . . . ?
C2 C3 C4 S1 -178.5(5) . . . . ?
O2 S1 C4 C5 164.6(5) . . . . ?
O3 S1 C4 C5 35.2(6) . . . . ?
C10 S1 C4 C5 -79.7(6) . . . . ?
Cs1 S1 C4 C5 75.0(6) 2_756 . . . ?
O2 S1 C4 C3 -17.9(6) . . . . ?
O3 S1 C4 C3 -147.4(5) . . . . ?
C10 S1 C4 C3 97.8(5) . . . . ?
Cs1 S1 C4 C3 -107.5(5) 2_756 . . . ?
C3 C4 C5 C6 0.0(10) . . . . ?
S1 C4 C5 C6 177.5(5) . . . . ?
O1 C1 C6 C5 -179.0(6) . . . . ?
C2 C1 C6 C5 2.1(10) . . . . ?
C4 C5 C6 C1 -0.6(10) . . . . ?
Cs1 O4 C7 C12 20.1(9) . . . . ?
Cs1 O4 C7 C8 -161.4(5) . . . . ?
O4 C7 C8 C9 -177.8(7) . . . . ?
C12 C7 C8 C9 0.8(11) . . . . ?
C7 C8 C9 C10 -0.7(12) . . . . ?
C8 C9 C10 C11 0.6(11) . . . . ?
C8 C9 C10 S1 179.7(6) . . . . ?
O2 S1 C10 C9 21.9(7) . . . . ?
O3 S1 C10 C9 151.3(6) . . . . ?
C4 S1 C10 C9 -94.2(6) . . . . ?
Cs1 S1 C10 C9 109.1(5) 2_756 . . . ?
O2 S1 C10 C11 -159.0(6) . . . . ?
O3 S1 C10 C11 -29.6(7) . . . . ?
C4 S1 C10 C11 84.9(6) . . . . ?
Cs1 S1 C10 C11 -71.7(6) 2_756 . . . ?
C9 C10 C11 C12 -0.5(11) . . . . ?
S1 C10 C11 C12 -179.7(6) . . . . ?
C10 C11 C12 C7 0.7(12) . . . . ?
O4 C7 C12 C11 177.8(7) . . . . ?
C8 C7 C12 C11 -0.8(11) . . . . ?
Cs1 O5 C14 C13 91(3) . . . . ?
Cs1 O5 C14 C15 -67(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1O O4 0.85(7) 1.670(14) 2.524(7) 177(10) 4_575
O1W H1W1 O4 0.85 1.79 2.634(11) 173.1 1_655
O1W H1W2 O5 0.85 1.87 2.718(17) 173.2 3_766

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.406
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.127
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex4
_database_code_depnum_ccdc_archive 'CCDC 1866771'
_audit_update_record             
;
2018-09-10 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H11 Cs O5 S, C2 H6 O'
_chemical_formula_sum            'C14 H17 Cs O6 S'
_chemical_formula_weight         446.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   5.8479(8)
_cell_length_b                   19.8676(18)
_cell_length_c                   15.163(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.894(14)
_cell_angle_gamma                90.00
_cell_volume                     1755.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1278
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.56

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    2.251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6373
_exptl_absorpt_correction_T_max  0.7147
_exptl_absorpt_process_details   
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6327
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.36
_diffrn_reflns_theta_max         27.56
_reflns_number_total             4027
_reflns_number_gt                2404
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_cell_refinement       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction        
;
CrysAlis Pro (Agilent, 2013)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'

_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)+(0.0636P)²+2.7315P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4027
_refine_ls_number_parameters     207
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0706
_refine_ls_wR_factor_ref         0.1808
_refine_ls_wR_factor_gt          0.1571
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.083
_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
Cs1 Cs 0.57542(10) 0.03416(3) 0.81377(4) 0.0795(3) Uani 1 1 d . . .
S1 S -0.0004(3) 0.12462(9) 0.64176(13) 0.0566(5) Uani 1 1 d . . .
O1 O 0.2466(9) 0.4114(2) 0.6648(4) 0.0697(14) Uani 1 1 d . . .
O1W O 0.904(7) 0.061(2) 1.006(2) 0.180(7) Uani 0.346(17) 1 d P A 1
O1W' O 0.749(4) 0.0095(12) 1.0183(11) 0.180(7) Uani 0.654(17) 1 d P . 2
O2 O 0.1675(10) 0.0866(3) 0.6970(4) 0.0745(15) Uani 1 1 d . A .
O3 O -0.2380(8) 0.1187(3) 0.6583(4) 0.0693(14) Uani 1 1 d . . .
O4 O 0.0934(9) 0.0609(3) 0.2690(4) 0.0680(14) Uani 1 1 d D . .
H4O H -0.017(11) 0.071(5) 0.231(5) 0.102 Uiso 1 1 d D . .
O5 O 0.651(4) 0.2023(14) 0.909(2) 0.454(15) Uani 1 1 d DU A .
H5O H 0.5563 0.2326 0.9078 0.681 Uiso 1 1 calc R . .
C1 C 0.1949(13) 0.3466(4) 0.6591(5) 0.0574(18) Uani 1 1 d . . .
C2 C 0.3507(13) 0.2957(4) 0.6864(6) 0.065(2) Uani 1 1 d . A .
H2 H 0.4978 0.3076 0.7092 0.078 Uiso 1 1 calc R . .
C3 C 0.2932(12) 0.2289(4) 0.6807(6) 0.064(2) Uani 1 1 d . . .
H3 H 0.4027 0.1963 0.6971 0.076 Uiso 1 1 calc R A .
C4 C 0.0723(11) 0.2098(3) 0.6505(5) 0.0521(16) Uani 1 1 d . A .
C5 C -0.0878(13) 0.2582(4) 0.6236(6) 0.069(2) Uani 1 1 d . . .
H5 H -0.2351 0.2455 0.6020 0.082 Uiso 1 1 calc R A .
C6 C -0.0282(13) 0.3260(4) 0.6288(6) 0.073(2) Uani 1 1 d . A .
H6 H -0.1383 0.3583 0.6118 0.088 Uiso 1 1 calc R . .
C7 C 0.0620(12) 0.0737(3) 0.3541(5) 0.0531(17) Uani 1 1 d . . .
C8 C 0.2443(13) 0.0610(4) 0.4179(6) 0.065(2) Uani 1 1 d . A .
H8 H 0.3801 0.0429 0.4006 0.078 Uiso 1 1 calc R . .
C9 C 0.2256(11) 0.0750(3) 0.5053(6) 0.0574(18) Uani 1 1 d . . .
H9 H 0.3483 0.0665 0.5469 0.069 Uiso 1 1 calc R A .
C10 C 0.0239(11) 0.1019(3) 0.5319(5) 0.0513(16) Uani 1 1 d . A .
C11 C -0.1561(12) 0.1145(4) 0.4687(5) 0.0607(19) Uani 1 1 d . . .
H11 H -0.2908 0.1333 0.4862 0.073 Uiso 1 1 calc R A .
C12 C -0.1406(11) 0.1001(4) 0.3808(5) 0.0575(18) Uani 1 1 d . A .
H12 H -0.2647 0.1080 0.3395 0.069 Uiso 1 1 calc R . .
C13 C 0.865(4) 0.2291(12) 0.9037(19) 0.267(11) Uani 1 1 d DU . .
H13A H 0.8661 0.2553 0.8498 0.321 Uiso 1 1 calc R A .
H13B H 0.8988 0.2593 0.9534 0.321 Uiso 1 1 calc R . .
C14 C 1.056(4) 0.1736(13) 0.905(2) 0.297(13) Uani 1 1 d DU A .
H14A H 1.0119 0.1356 0.9383 0.446 Uiso 1 1 calc R . .
H14B H 1.1982 0.1916 0.9313 0.446 Uiso 1 1 calc R . .
H14C H 1.0757 0.1598 0.8451 0.446 Uiso 1 1 calc R . .


_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
Cs1 O2 3.032(5) . ?
Cs1 O4 3.051(5) 3_656 ?
Cs1 O1 3.114(5) 2_546 ?
Cs1 O3 3.163(5) 1_655 ?
Cs1 O1W' 3.217(18) . ?
Cs1 O1W 3.40(4) . ?
Cs1 O1W' 3.41(2) 3_657 ?
Cs1 O5 3.65(3) . ?
S1 O3 1.438(5) . ?
S1 O2 1.447(5) . ?
S1 C10 1.743(7) . ?
S1 C4 1.747(7) . ?
O1 C1 1.324(8) . ?
O1 Cs1 3.114(5) 2_556 ?
O1W' Cs1 3.41(2) 3_657 ?
O3 Cs1 3.163(5) 1_455 ?
O4 C7 1.343(9) . ?
O4 Cs1 3.051(5) 3_656 ?
O4 H4O 0.85(7) . ?
O5 C13 1.365(10) . ?
O5 H5O 0.8200 . ?
C1 C2 1.400(10) . ?
C1 C6 1.408(10) . ?
C2 C3 1.370(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(10) . ?
C5 C6 1.391(11) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.387(10) . ?
C7 C8 1.400(10) . ?
C8 C9 1.368(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.386(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(9) . ?
C11 C12 1.374(10) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.57(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

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 Cs1 O4 117.90(16) . 3_656 ?
O2 Cs1 O1 82.97(14) . 2_546 ?
O4 Cs1 O1 88.23(15) 3_656 2_546 ?
O2 Cs1 O3 71.72(14) . 1_655 ?
O4 Cs1 O3 75.56(15) 3_656 1_655 ?
O1 Cs1 O3 138.02(14) 2_546 1_655 ?
O2 Cs1 O1W' 141.5(3) . . ?
O4 Cs1 O1W' 98.3(3) 3_656 . ?
O1 Cs1 O1W' 85.6(5) 2_546 . ?
O3 Cs1 O1W' 134.3(5) 1_655 . ?
O2 Cs1 O1W 143.9(6) . . ?
O4 Cs1 O1W 96.8(6) 3_656 . ?
O1 Cs1 O1W 109.6(8) 2_546 . ?
O3 Cs1 O1W 110.6(8) 1_655 . ?
O1W' Cs1 O1W 24.0(7) . . ?
O2 Cs1 O1W' 93.7(4) . 3_657 ?
O4 Cs1 O1W' 124.2(4) 3_656 3_657 ?
O1 Cs1 O1W' 49.0(4) 2_546 3_657 ?
O3 Cs1 O1W' 160.0(4) 1_655 3_657 ?
O1W' Cs1 O1W' 52.5(7) . 3_657 ?
O1W Cs1 O1W' 73.0(9) . 3_657 ?
O2 Cs1 O5 88.8(5) . . ?
O4 Cs1 O5 132.0(4) 3_656 . ?
O1 Cs1 O5 136.9(5) 2_546 . ?
O3 Cs1 O5 76.7(5) 1_655 . ?
O1W' Cs1 O5 75.0(7) . . ?
O1W Cs1 O5 58.5(9) . . ?
O1W' Cs1 O5 89.7(6) 3_657 . ?
O2 Cs1 S1 88.09(11) . 1_655 ?
O4 Cs1 S1 64.90(11) 3_656 1_655 ?
O1 Cs1 S1 143.34(11) 2_546 1_655 ?
O3 Cs1 S1 16.46(10) 1_655 1_655 ?
O1W' Cs1 S1 121.0(4) . 1_655 ?
O1W Cs1 S1 98.5(8) . 1_655 ?
O1W' Cs1 S1 167.6(4) 3_657 1_655 ?
O5 Cs1 S1 78.0(5) . 1_655 ?
O3 S1 O2 118.3(3) . . ?
O3 S1 C10 107.7(3) . . ?
O2 S1 C10 108.1(3) . . ?
O3 S1 C4 107.4(3) . . ?
O2 S1 C4 108.2(3) . . ?
C10 S1 C4 106.6(3) . . ?
O2 S1 Cs1 79.8(2) . 1_455 ?
C10 S1 Cs1 126.1(2) . 1_455 ?
C4 S1 Cs1 121.7(3) . 1_455 ?
C1 O1 Cs1 129.2(5) . 2_556 ?
Cs1 O1W' Cs1 127.5(7) . 3_657 ?
S1 O2 Cs1 168.1(3) . . ?
S1 O3 Cs1 125.0(3) . 1_455 ?
C7 O4 Cs1 131.0(4) . 3_656 ?
C7 O4 H4O 117(7) . . ?
Cs1 O4 H4O 110(7) 3_656 . ?
C13 O5 Cs1 114.7(19) . . ?
C13 O5 H5O 109.5 . . ?
Cs1 O5 H5O 127.5 . . ?
O1 C1 C2 123.0(7) . . ?
O1 C1 C6 120.4(7) . . ?
C2 C1 C6 116.6(7) . . ?
C3 C2 C1 122.1(7) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C2 C3 C4 120.2(7) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 119.8(7) . . ?
C5 C4 S1 119.9(5) . . ?
C3 C4 S1 120.3(5) . . ?
C4 C5 C6 119.8(7) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 121.4(7) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
O4 C7 C12 122.8(7) . . ?
O4 C7 C8 118.1(7) . . ?
C12 C7 C8 119.1(7) . . ?
C9 C8 C7 120.9(7) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 120.1(7) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 118.9(7) . . ?
C9 C10 S1 121.2(5) . . ?
C11 C10 S1 119.7(6) . . ?
C12 C11 C10 121.6(7) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C7 119.4(7) . . ?
C11 C12 H12 120.3 . . ?
C7 C12 H12 120.3 . . ?
C14 C13 O5 112(2) . . ?
C14 C13 H13A 109.1 . . ?
O5 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
O5 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Cs1 O1W' Cs1 33.3(13) . . . 3_657 ?
O4 Cs1 O1W' Cs1 -127.2(7) 3_656 . . 3_657 ?
O1 Cs1 O1W' Cs1 -39.6(7) 2_546 . . 3_657 ?
O3 Cs1 O1W' Cs1 155.0(5) 1_655 . . 3_657 ?
O1W Cs1 O1W' Cs1 145(2) . . . 3_657 ?
O1W' Cs1 O1W' Cs1 0.0 3_657 . . 3_657 ?
O5 Cs1 O1W' Cs1 101.5(8) . . . 3_657 ?
S1 Cs1 O1W' Cs1 167.2(6) 1_655 . . 3_657 ?
O3 S1 O2 Cs1 -135.4(17) . . . . ?
C10 S1 O2 Cs1 101.9(18) . . . . ?
C4 S1 O2 Cs1 -13.2(19) . . . . ?
Cs1 S1 O2 Cs1 -133.3(18) 1_455 . . . ?
O4 Cs1 O2 S1 -105.9(18) 3_656 . . . ?
O1 Cs1 O2 S1 169.9(18) 2_546 . . . ?
O3 Cs1 O2 S1 -44.1(18) 1_655 . . . ?
O1W' Cs1 O2 S1 96.0(19) . . . . ?
O1W Cs1 O2 S1 56(2) . . . . ?
O1W' Cs1 O2 S1 121.9(18) 3_657 . . . ?
O5 Cs1 O2 S1 32.3(18) . . . . ?
S1 Cs1 O2 S1 -45.8(18) 1_655 . . . ?
O2 S1 O3 Cs1 3.3(5) . . . 1_455 ?
C10 S1 O3 Cs1 126.2(3) . . . 1_455 ?
C4 S1 O3 Cs1 -119.4(3) . . . 1_455 ?
O2 Cs1 O5 C13 -125(3) . . . . ?
O4 Cs1 O5 C13 3(3) 3_656 . . . ?
O1 Cs1 O5 C13 157(2) 2_546 . . . ?
O3 Cs1 O5 C13 -53(2) 1_655 . . . ?
O1W' Cs1 O5 C13 90(3) . . . . ?
O1W Cs1 O5 C13 71(3) . . . . ?
O1W' Cs1 O5 C13 141(3) 3_657 . . . ?
S1 Cs1 O5 C13 -37(2) 1_655 . . . ?
Cs1 O1 C1 C2 -152.1(6) 2_556 . . . ?
Cs1 O1 C1 C6 24.6(10) 2_556 . . . ?
O1 C1 C2 C3 179.4(8) . . . . ?
C6 C1 C2 C3 2.6(12) . . . . ?
C1 C2 C3 C4 -2.7(13) . . . . ?
C2 C3 C4 C5 2.1(12) . . . . ?
C2 C3 C4 S1 179.1(7) . . . . ?
O3 S1 C4 C5 -34.6(7) . . . . ?
O2 S1 C4 C5 -163.3(6) . . . . ?
C10 S1 C4 C5 80.6(7) . . . . ?
Cs1 S1 C4 C5 -74.2(7) 1_455 . . . ?
O3 S1 C4 C3 148.3(6) . . . . ?
O2 S1 C4 C3 19.6(7) . . . . ?
C10 S1 C4 C3 -96.5(7) . . . . ?
Cs1 S1 C4 C3 108.7(6) 1_455 . . . ?
C3 C4 C5 C6 -1.5(12) . . . . ?
S1 C4 C5 C6 -178.6(7) . . . . ?
C4 C5 C6 C1 1.6(14) . . . . ?
O1 C1 C6 C5 -178.9(8) . . . . ?
C2 C1 C6 C5 -2.0(13) . . . . ?
Cs1 O4 C7 C12 -157.7(5) 3_656 . . . ?
Cs1 O4 C7 C8 23.9(9) 3_656 . . . ?
O4 C7 C8 C9 177.9(7) . . . . ?
C12 C7 C8 C9 -0.6(11) . . . . ?
C7 C8 C9 C10 0.2(11) . . . . ?
C8 C9 C10 C11 -0.4(10) . . . . ?
C8 C9 C10 S1 -176.4(6) . . . . ?
O3 S1 C10 C9 -152.3(6) . . . . ?
O2 S1 C10 C9 -23.3(7) . . . . ?
C4 S1 C10 C9 92.8(6) . . . . ?
Cs1 S1 C10 C9 -113.8(5) 1_455 . . . ?
O3 S1 C10 C11 31.7(6) . . . . ?
O2 S1 C10 C11 160.7(5) . . . . ?
C4 S1 C10 C11 -83.2(6) . . . . ?
Cs1 S1 C10 C11 70.2(6) 1_455 . . . ?
C9 C10 C11 C12 1.1(11) . . . . ?
S1 C10 C11 C12 177.2(6) . . . . ?
C10 C11 C12 C7 -1.6(11) . . . . ?
O4 C7 C12 C11 -177.2(7) . . . . ?
C8 C7 C12 C11 1.3(11) . . . . ?
Cs1 O5 C13 C14 -29(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4O O1 0.85(7) 1.675(16) 2.523(7) 174(10) 4_565

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.107
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex2
_database_code_depnum_ccdc_archive 'CCDC 1866769'
_audit_update_record             
;
2018-09-10 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H11 Na O5 S'
_chemical_formula_sum            'C12 H11 Na O5 S'
_chemical_formula_weight         290.26

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'
Na Na 0.0362 0.0249 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   10.4150(6)
_cell_length_b                   20.7690(11)
_cell_length_c                   6.1304(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.375(6)
_cell_angle_gamma                90.00
_cell_volume                     1326.03(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    4367
_cell_measurement_theta_min      3.86
_cell_measurement_theta_max      29.15

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9341
_exptl_absorpt_correction_T_max  0.9971
_exptl_absorpt_process_details   
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17065
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.47
_diffrn_reflns_theta_max         27.56
_reflns_number_total             3047
_reflns_number_gt                2742
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_cell_refinement       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction        
;
CrysAlis Pro (Agilent, 2013)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'

_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)+(0.0264P)²+7.2604P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3047
_refine_ls_number_parameters     181
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.1732
_refine_ls_wR_factor_gt          0.1706
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_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
Na1 Na 0.55062(15) 0.70110(8) -0.1830(3) 0.0315(4) Uani 1 1 d . . .
S1 S 0.72591(9) 0.64797(5) 0.32550(17) 0.0265(2) Uani 1 1 d . . .
O1 O 1.2836(3) 0.66416(17) 0.2473(5) 0.0396(8) Uani 1 1 d D . .
H1O H 1.311(5) 0.647(3) 0.130(5) 0.059 Uiso 1 1 d D . .
O2 O 0.6158(3) 0.37963(15) 0.0927(6) 0.0445(8) Uani 1 1 d . . .
O3 O 0.6887(3) 0.65516(15) 0.5508(5) 0.0371(7) Uani 1 1 d . . .
O4 O 0.6652(3) 0.69029(15) 0.1672(5) 0.0387(7) Uani 1 1 d . . .
O1W O 0.4174(3) 0.73408(14) -0.4625(5) 0.0301(6) Uani 1 1 d D . .
H1W1 H 0.381(4) 0.7079(18) -0.549(7) 0.045 Uiso 1 1 d D . .
H1W2 H 0.363(3) 0.7607(18) -0.414(7) 0.045 Uiso 1 1 d D . .
C1 C 1.1580(4) 0.6619(2) 0.2653(7) 0.0319(9) Uani 1 1 d . . .
C2 C 1.1016(4) 0.6403(3) 0.4557(8) 0.0440(12) Uani 1 1 d . . .
H2 H 1.1534 0.6274 0.5719 0.053 Uiso 1 1 calc R . .
C3 C 0.9685(4) 0.6377(3) 0.4756(8) 0.0417(11) Uani 1 1 d . . .
H3 H 0.9320 0.6226 0.6038 0.050 Uiso 1 1 calc R . .
C4 C 0.8915(4) 0.65746(19) 0.3063(7) 0.0284(8) Uani 1 1 d . . .
C5 C 0.9455(5) 0.6799(2) 0.1156(8) 0.0399(10) Uani 1 1 d . . .
H5 H 0.8930 0.6935 0.0013 0.048 Uiso 1 1 calc R . .
C6 C 1.0766(5) 0.6821(3) 0.0947(8) 0.0420(11) Uani 1 1 d . . .
H6 H 1.1121 0.6972 -0.0344 0.050 Uiso 1 1 calc R . .
C7 C 0.6943(4) 0.56807(18) 0.2516(7) 0.0270(8) Uani 1 1 d . . .
C8 C 0.6545(5) 0.5252(2) 0.4080(8) 0.0451(12) Uani 1 1 d . . .
H8 H 0.6433 0.5391 0.5509 0.054 Uiso 1 1 calc R . .
C9 C 0.6310(6) 0.4617(2) 0.3541(8) 0.0485(13) Uani 1 1 d . . .
H9 H 0.6058 0.4328 0.4613 0.058 Uiso 1 1 calc R . .
C10 C 0.6447(4) 0.4412(2) 0.1418(7) 0.0339(9) Uani 1 1 d . . .
C11 C 0.6880(6) 0.4840(2) -0.0140(8) 0.0473(13) Uani 1 1 d . . .
H11 H 0.7007 0.4699 -0.1563 0.057 Uiso 1 1 calc R . .
C12 C 0.7125(6) 0.5471(2) 0.0395(8) 0.0475(13) Uani 1 1 d . . .
H12 H 0.7412 0.5756 -0.0664 0.057 Uiso 1 1 calc R . .


_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
Na1 O1W 2.302(3) . ?
Na1 O1W 2.364(3) 4_576 ?
Na1 O3 2.382(3) 1_554 ?
Na1 O4 2.459(4) . ?
Na1 O2 2.476(4) 3_665 ?
Na1 O4 2.715(4) 4_575 ?
Na1 Na1 3.6772(19) 4_576 ?
Na1 Na1 3.6772(19) 4_575 ?
S1 O3 1.445(3) . ?
S1 O4 1.451(3) . ?
S1 C4 1.740(4) . ?
S1 C7 1.751(4) . ?
O1 C1 1.314(5) . ?
O1 H1O 0.85(4) . ?
O2 C10 1.348(5) . ?
O2 Na1 2.476(4) 3_665 ?
O3 Na1 2.382(3) 1_556 ?
O4 Na1 2.715(4) 4_576 ?
O1W Na1 2.364(3) 4_575 ?
O1W H1W1 0.85(4) . ?
O1W H1W2 0.85(4) . ?
C1 C2 1.385(6) . ?
C1 C6 1.406(6) . ?
C2 C3 1.394(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.371(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(6) . ?
C5 C6 1.373(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.374(6) . ?
C7 C12 1.385(6) . ?
C8 C9 1.381(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.378(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(6) . ?
C11 C12 1.375(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?

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
O1W Na1 O1W 84.44(9) . 4_576 ?
O1W Na1 O3 88.43(12) . 1_554 ?
O1W Na1 O3 168.27(13) 4_576 1_554 ?
O1W Na1 O4 164.46(13) . . ?
O1W Na1 O4 80.56(11) 4_576 . ?
O3 Na1 O4 105.67(12) 1_554 . ?
O1W Na1 O2 87.06(13) . 3_665 ?
O1W Na1 O2 81.01(11) 4_576 3_665 ?
O3 Na1 O2 107.96(13) 1_554 3_665 ?
O4 Na1 O2 94.55(13) . 3_665 ?
O1W Na1 O4 76.40(11) . 4_575 ?
O1W Na1 O4 88.92(11) 4_576 4_575 ?
O3 Na1 O4 80.35(12) 1_554 4_575 ?
O4 Na1 O4 99.17(12) . 4_575 ?
O2 Na1 O4 161.42(13) 3_665 4_575 ?
O1W Na1 Na1 116.93(10) . 4_576 ?
O1W Na1 Na1 37.40(8) 4_576 4_576 ?
O3 Na1 Na1 142.74(9) 1_554 4_576 ?
O4 Na1 Na1 47.58(8) . 4_576 ?
O2 Na1 Na1 100.60(8) 3_665 4_576 ?
O4 Na1 Na1 79.95(9) 4_575 4_576 ?
O1W Na1 Na1 38.59(8) . 4_575 ?
O1W Na1 Na1 99.51(10) 4_576 4_575 ?
O3 Na1 Na1 69.31(8) 1_554 4_575 ?
O4 Na1 Na1 140.84(10) . 4_575 ?
O2 Na1 Na1 124.34(10) 3_665 4_575 ?
O4 Na1 Na1 41.97(8) 4_575 4_575 ?
Na1 Na1 Na1 112.94(9) 4_576 4_575 ?
O3 S1 O4 117.25(19) . . ?
O3 S1 C4 108.99(19) . . ?
O4 S1 C4 108.3(2) . . ?
O3 S1 C7 107.11(19) . . ?
O4 S1 C7 108.70(19) . . ?
C4 S1 C7 105.94(19) . . ?
C1 O1 H1O 114(4) . . ?
C10 O2 Na1 138.5(3) . 3_665 ?
S1 O3 Na1 149.7(2) . 1_556 ?
S1 O4 Na1 147.7(2) . . ?
S1 O4 Na1 117.88(19) . 4_576 ?
Na1 O4 Na1 90.44(10) . 4_576 ?
Na1 O1W Na1 104.01(13) . 4_575 ?
Na1 O1W H1W1 123(3) . . ?
Na1 O1W H1W1 106(4) 4_575 . ?
Na1 O1W H1W2 110(3) . . ?
Na1 O1W H1W2 103(4) 4_575 . ?
H1W1 O1W H1W2 109.8(17) . . ?
O1 C1 C2 120.6(4) . . ?
O1 C1 C6 121.5(4) . . ?
C2 C1 C6 117.9(4) . . ?
C1 C2 C3 120.9(4) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.1(4) . . ?
C3 C4 S1 119.4(3) . . ?
C5 C4 S1 120.3(3) . . ?
C6 C5 C4 120.1(4) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 121.0(4) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C8 C7 C12 119.7(4) . . ?
C8 C7 S1 119.3(3) . . ?
C12 C7 S1 120.9(3) . . ?
C7 C8 C9 120.3(4) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
O2 C10 C9 118.7(4) . . ?
O2 C10 C11 122.0(4) . . ?
C9 C10 C11 119.4(4) . . ?
C12 C11 C10 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C7 119.8(4) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?

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
O4 S1 O3 Na1 9.2(5) . . . 1_556 ?
C4 S1 O3 Na1 132.6(4) . . . 1_556 ?
C7 S1 O3 Na1 -113.2(4) . . . 1_556 ?
O3 S1 O4 Na1 -130.2(4) . . . . ?
C4 S1 O4 Na1 106.1(4) . . . . ?
C7 S1 O4 Na1 -8.6(4) . . . . ?
O3 S1 O4 Na1 18.6(3) . . . 4_576 ?
C4 S1 O4 Na1 -105.2(2) . . . 4_576 ?
C7 S1 O4 Na1 140.16(18) . . . 4_576 ?
O1W Na1 O4 S1 147.9(4) . . . . ?
O1W Na1 O4 S1 132.6(4) 4_576 . . . ?
O3 Na1 O4 S1 -57.6(4) 1_554 . . . ?
O2 Na1 O4 S1 52.5(4) 3_665 . . . ?
O4 Na1 O4 S1 -140.1(3) 4_575 . . . ?
Na1 Na1 O4 S1 152.7(4) 4_576 . . . ?
Na1 Na1 O4 S1 -133.9(3) 4_575 . . . ?
O1W Na1 O4 Na1 -4.8(5) . . . 4_576 ?
O1W Na1 O4 Na1 -20.12(11) 4_576 . . 4_576 ?
O3 Na1 O4 Na1 149.70(12) 1_554 . . 4_576 ?
O2 Na1 O4 Na1 -100.20(10) 3_665 . . 4_576 ?
O4 Na1 O4 Na1 67.23(16) 4_575 . . 4_576 ?
Na1 Na1 O4 Na1 73.39(18) 4_575 . . 4_576 ?
O1W Na1 O1W Na1 112.83(18) 4_576 . . 4_575 ?
O3 Na1 O1W Na1 -57.84(12) 1_554 . . 4_575 ?
O4 Na1 O1W Na1 97.7(5) . . . 4_575 ?
O2 Na1 O1W Na1 -165.92(13) 3_665 . . 4_575 ?
O4 Na1 O1W Na1 22.61(12) 4_575 . . 4_575 ?
Na1 Na1 O1W Na1 93.68(13) 4_576 . . 4_575 ?
O1 C1 C2 C3 -179.8(5) . . . . ?
C6 C1 C2 C3 1.1(8) . . . . ?
C1 C2 C3 C4 -0.8(8) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C2 C3 C4 S1 175.0(4) . . . . ?
O3 S1 C4 C3 32.8(4) . . . . ?
O4 S1 C4 C3 161.4(4) . . . . ?
C7 S1 C4 C3 -82.2(4) . . . . ?
O3 S1 C4 C5 -152.4(4) . . . . ?
O4 S1 C4 C5 -23.8(4) . . . . ?
C7 S1 C4 C5 92.7(4) . . . . ?
C3 C4 C5 C6 0.4(7) . . . . ?
S1 C4 C5 C6 -174.5(4) . . . . ?
C4 C5 C6 C1 -0.1(8) . . . . ?
O1 C1 C6 C5 -179.7(4) . . . . ?
C2 C1 C6 C5 -0.6(7) . . . . ?
O3 S1 C7 C8 -6.0(4) . . . . ?
O4 S1 C7 C8 -133.6(4) . . . . ?
C4 S1 C7 C8 110.2(4) . . . . ?
O3 S1 C7 C12 175.9(4) . . . . ?
O4 S1 C7 C12 48.3(4) . . . . ?
C4 S1 C7 C12 -67.8(4) . . . . ?
C12 C7 C8 C9 -0.8(8) . . . . ?
S1 C7 C8 C9 -179.0(4) . . . . ?
C7 C8 C9 C10 -1.4(9) . . . . ?
Na1 O2 C10 C9 41.2(7) 3_665 . . . ?
Na1 O2 C10 C11 -139.1(4) 3_665 . . . ?
C8 C9 C10 O2 -177.2(5) . . . . ?
C8 C9 C10 C11 3.1(8) . . . . ?
O2 C10 C11 C12 177.8(5) . . . . ?
C9 C10 C11 C12 -2.6(8) . . . . ?
C10 C11 C12 C7 0.3(9) . . . . ?
C8 C7 C12 C11 1.4(8) . . . . ?
S1 C7 C12 C11 179.5(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1O O2 0.85(4) 1.661(14) 2.510(4) 172(6) 3_765
O1W H1W1 O1 0.85(4) 1.842(14) 2.680(4) 169(4) 1_454
O1W H1W2 O1 0.85(4) 2.027(15) 2.844(4) 162(4) 4_475

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.086
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex11
_database_code_depnum_ccdc_archive 'CCDC 1866778'
_audit_update_record             
;
2018-09-10 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H8 Ca O4 S'
_chemical_formula_sum            'C12 H8 Ca O4 S'
_chemical_formula_weight         288.32

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'
Ca Ca 0.2262 0.3064 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C mcm'
_symmetry_space_group_name_Hall  '-C 2c 2'

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

_cell_length_a                   12.4476(9)
_cell_length_b                   13.9099(8)
_cell_length_c                   7.1000(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1229.33(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    803
_cell_measurement_theta_min      4.11
_cell_measurement_theta_max      29.06

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8590
_exptl_absorpt_correction_T_max  0.8814
_exptl_absorpt_process_details   
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            1610
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.27
_diffrn_reflns_theta_max         27.55
_reflns_number_total             798
_reflns_number_gt                685
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_cell_refinement       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction        
;
CrysAlis Pro (Agilent, 2013)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'

_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)+(0.1137P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         798
_refine_ls_number_parameters     51
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1659
_refine_ls_wR_factor_gt          0.1593
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_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
Ca1 Ca 0.0000 0.5000 0.5000 0.0140(4) Uani 1 4 d S . .
S1 S 0.0000 0.27663(8) 0.7500 0.0174(4) Uani 1 4 d S . .
O1 O 0.3813(2) 0.02868(19) 0.7500 0.0185(7) Uani 1 2 d S . .
O2 O 0.0000 0.33218(19) 0.5763(5) 0.0237(7) Uani 1 2 d S . .
C1 C 0.2938(3) 0.0833(2) 0.7500 0.0171(8) Uani 1 2 d S . .
C2 C 0.2459(3) 0.1134(2) 0.5800(5) 0.0237(7) Uani 1 1 d . . .
H2 H 0.2746 0.0930 0.4659 0.028 Uiso 1 1 calc R . .
C3 C 0.1569(2) 0.1726(2) 0.5804(4) 0.0238(7) Uani 1 1 d . . .
H3 H 0.1263 0.1920 0.4671 0.029 Uiso 1 1 calc R . .
C4 C 0.1130(3) 0.2034(3) 0.7500 0.0187(8) Uani 1 2 d S . .


_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
Ca1 O1 2.3439(18) 15 ?
Ca1 O1 2.3439(18) 7_456 ?
Ca1 O1 2.3439(18) 5_455 ?
Ca1 O1 2.3439(18) 13_556 ?
Ca1 O2 2.396(3) 9_566 ?
Ca1 O2 2.396(3) . ?
Ca1 Ca1 3.5500(3) 2_565 ?
Ca1 Ca1 3.5500(3) 2_564 ?
S1 O2 1.455(3) 10_557 ?
S1 O2 1.455(3) . ?
S1 C4 1.737(4) 11 ?
S1 C4 1.737(4) . ?
O1 C1 1.328(5) . ?
O1 Ca1 2.3439(18) 6 ?
O1 Ca1 2.3439(18) 5_545 ?
C1 C2 1.410(4) 10_557 ?
C1 C2 1.410(4) . ?
C2 C3 1.381(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(4) . ?
C3 H3 0.9300 . ?
C4 C3 1.389(4) 10_557 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ca1 O1 180.0 15 7_456 ?
O1 Ca1 O1 78.18(11) 15 5_455 ?
O1 Ca1 O1 101.82(11) 7_456 5_455 ?
O1 Ca1 O1 101.82(11) 15 13_556 ?
O1 Ca1 O1 78.18(11) 7_456 13_556 ?
O1 Ca1 O1 180.0 5_455 13_556 ?
O1 Ca1 O2 90.31(9) 15 9_566 ?
O1 Ca1 O2 89.69(9) 7_456 9_566 ?
O1 Ca1 O2 90.31(9) 5_455 9_566 ?
O1 Ca1 O2 89.69(9) 13_556 9_566 ?
O1 Ca1 O2 89.69(9) 15 . ?
O1 Ca1 O2 90.31(9) 7_456 . ?
O1 Ca1 O2 89.69(9) 5_455 . ?
O1 Ca1 O2 90.31(9) 13_556 . ?
O2 Ca1 O2 180.00(3) 9_566 . ?
O1 Ca1 Ca1 40.77(5) 15 2_565 ?
O1 Ca1 Ca1 139.23(5) 7_456 2_565 ?
O1 Ca1 Ca1 40.77(5) 5_455 2_565 ?
O1 Ca1 Ca1 139.23(5) 13_556 2_565 ?
O2 Ca1 Ca1 103.06(8) 9_566 2_565 ?
O2 Ca1 Ca1 76.94(8) . 2_565 ?
O1 Ca1 Ca1 139.23(5) 15 2_564 ?
O1 Ca1 Ca1 40.77(5) 7_456 2_564 ?
O1 Ca1 Ca1 139.23(5) 5_455 2_564 ?
O1 Ca1 Ca1 40.77(5) 13_556 2_564 ?
O2 Ca1 Ca1 76.94(8) 9_566 2_564 ?
O2 Ca1 Ca1 103.06(8) . 2_564 ?
Ca1 Ca1 Ca1 180.0 2_565 2_564 ?
O2 S1 O2 115.9(2) 10_557 . ?
O2 S1 C4 108.15(9) 10_557 11 ?
O2 S1 C4 108.15(9) . 11 ?
O2 S1 C4 108.15(9) 10_557 . ?
O2 S1 C4 108.15(9) . . ?
C4 S1 C4 108.2(3) 11 . ?
C1 O1 Ca1 127.91(8) . 6 ?
C1 O1 Ca1 127.91(8) . 5_545 ?
Ca1 O1 Ca1 98.45(10) 6 5_545 ?
S1 O2 Ca1 135.13(19) . . ?
O1 C1 C2 121.13(19) . 10_557 ?
O1 C1 C2 121.13(19) . . ?
C2 C1 C2 117.7(4) 10_557 . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C3 120.1(4) . 10_557 ?
C3 C4 S1 119.91(18) . . ?
C3 C4 S1 119.91(18) 10_557 . ?

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 S1 O2 Ca1 0.0 10_557 . . . ?
C4 S1 O2 Ca1 121.54(12) 11 . . . ?
C4 S1 O2 Ca1 -121.54(12) . . . . ?
O1 Ca1 O2 S1 39.09(5) 15 . . . ?
O1 Ca1 O2 S1 -140.91(5) 7_456 . . . ?
O1 Ca1 O2 S1 -39.09(5) 5_455 . . . ?
O1 Ca1 O2 S1 140.91(5) 13_556 . . . ?
Ca1 Ca1 O2 S1 0.0 2_565 . . . ?
Ca1 Ca1 O2 S1 180.0 2_564 . . . ?
Ca1 O1 C1 C2 -16.2(5) 6 . . 10_557 ?
Ca1 O1 C1 C2 -163.6(2) 5_545 . . 10_557 ?
Ca1 O1 C1 C2 163.6(2) 6 . . . ?
Ca1 O1 C1 C2 16.2(5) 5_545 . . . ?
O1 C1 C2 C3 -178.0(3) . . . . ?
C2 C1 C2 C3 1.9(6) 10_557 . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C2 C3 C4 C3 -1.6(6) . . . 10_557 ?
C2 C3 C4 S1 -179.2(2) . . . . ?
O2 S1 C4 C3 -154.3(3) 10_557 . . . ?
O2 S1 C4 C3 -28.1(3) . . . . ?
C4 S1 C4 C3 88.8(3) 11 . . . ?
O2 S1 C4 C3 28.1(3) 10_557 . . 10_557 ?
O2 S1 C4 C3 154.3(3) . . . 10_557 ?
C4 S1 C4 C3 -88.8(3) 11 . . 10_557 ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.120
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex6
_database_code_depnum_ccdc_archive 'CCDC 1866773'
_audit_update_record             
;
2018-09-10 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C12 H9 O4 S), C12 H10 O4 S, H12 Mg O6, 4(H2 O)'
_chemical_formula_sum            'C36 H48 Mg O22 S3'
_chemical_formula_weight         953.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   13.1788(5)
_cell_length_b                   13.0520(3)
_cell_length_c                   25.6276(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.014(4)
_cell_angle_gamma                90.00
_cell_volume                     4295.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2926
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      27.56

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2000
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9451
_exptl_absorpt_correction_T_max  0.9552
_exptl_absorpt_process_details   
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16305
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0939
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.26
_diffrn_reflns_theta_max         27.56
_reflns_number_total             9828
_reflns_number_gt                5672
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_cell_refinement       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction        
;
CrysAlis Pro (Agilent, 2013)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'

_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)+(0.0448P)²+1.3347P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9828
_refine_ls_number_parameters     619
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.1380
_refine_ls_wR_factor_gt          0.1178
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.015
_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
Mg1 Mg 0.98792(9) 0.43055(7) 0.38448(4) 0.0291(3) Uani 1 1 d . . .
S1 S 0.81549(7) 1.09073(6) 0.37197(4) 0.0349(2) Uani 1 1 d . . .
S2 S 1.57777(7) 0.70304(6) 0.33985(3) 0.0342(2) Uani 1 1 d . . .
S3 S 0.32850(7) 0.87451(6) 0.01080(3) 0.0322(2) Uani 1 1 d . . .
O1 O 0.94886(19) 0.68025(15) 0.45138(9) 0.0368(6) Uani 1 1 d . . .
O1W O 0.9889(2) 0.52328(18) 0.31974(10) 0.0452(7) Uani 1 1 d D . .
H1WA H 0.9353(18) 0.533(3) 0.2948(12) 0.068 Uiso 1 1 d D . .
H1WB H 1.036(2) 0.567(2) 0.3182(15) 0.068 Uiso 1 1 d D . .
O2W O 1.0797(2) 0.53659(18) 0.43101(11) 0.0468(7) Uani 1 1 d D . .
H2WA H 1.1365(18) 0.534(3) 0.4545(13) 0.070 Uiso 1 1 d D . .
H2WB H 1.046(2) 0.590(2) 0.4353(15) 0.070 Uiso 1 1 d D . .
O2 O 0.8466(2) 1.16223(16) 0.41591(11) 0.0459(7) Uani 1 1 d . . .
O3 O 0.8477(2) 1.11290(18) 0.32294(10) 0.0489(7) Uani 1 1 d . . .
O3W O 1.1157(2) 0.3508(2) 0.37148(11) 0.0527(8) Uani 1 1 d D . .
H3WA H 1.148(3) 0.310(2) 0.3952(10) 0.079 Uiso 1 1 d D . .
H3WB H 1.123(4) 0.331(3) 0.3409(7) 0.079 Uiso 1 1 d D . .
O4 O 0.3599(2) 1.0520(2) 0.32537(10) 0.0421(6) Uani 1 1 d D . .
H4O H 0.335(3) 1.046(3) 0.3532(10) 0.063 Uiso 1 1 d D . .
O4W O 0.8829(2) 0.34079(18) 0.33060(10) 0.0638(9) Uani 1 1 d . . .
H4WA H 0.8607 0.2803 0.3227 0.096 Uiso 1 1 d R . .
H4WB H 0.8421 0.3829 0.3110 0.096 Uiso 1 1 d R . .
O5W O 0.8610(2) 0.51219(17) 0.39977(10) 0.0374(6) Uani 1 1 d D . .
H5WA H 0.827(3) 0.478(2) 0.4188(12) 0.056 Uiso 1 1 d D . .
H5WB H 0.882(3) 0.5681(15) 0.4161(12) 0.056 Uiso 1 1 d D . .
O5 O 1.1264(2) 0.6874(2) 0.32002(14) 0.0643(9) Uani 1 1 d D . .
H5O H 1.095(4) 0.743(2) 0.310(2) 0.096 Uiso 1 1 d D . .
O6W O 0.9839(2) 0.32932(17) 0.44371(10) 0.0409(6) Uani 1 1 d D . .
H6WA H 0.936(2) 0.285(2) 0.4362(12) 0.061 Uiso 1 1 d D . .
H6WB H 1.010(3) 0.329(3) 0.4772(5) 0.061 Uiso 1 1 d D . .
O6 O 1.6146(2) 0.60257(18) 0.33003(10) 0.0487(7) Uani 1 1 d . . .
O7 O 1.5992(2) 0.78838(18) 0.30782(9) 0.0442(6) Uani 1 1 d . . .
O7W O 0.0330(2) 0.6470(2) -0.22578(14) 0.0668(9) Uani 1 1 d D . .
H7WA H -0.0306(14) 0.660(3) -0.240(2) 0.100 Uiso 1 1 d D . .
H7WB H 0.038(3) 0.589(2) -0.2101(19) 0.100 Uiso 1 1 d D . .
O8 O 1.7633(2) 0.80062(16) 0.56408(9) 0.0427(7) Uani 1 1 d D . .
H8O H 1.747(3) 0.8598(15) 0.5726(16) 0.064 Uiso 1 1 d D . .
O8W O 1.7727(3) 0.5269(4) 0.27554(14) 0.164(3) Uani 1 1 d . . .
H8WA H 1.7395 0.5318 0.2431 0.246 Uiso 1 1 d R . .
H8WB H 1.7333 0.5482 0.2953 0.246 Uiso 1 1 d R . .
O9 O 0.6395(2) 0.8229(2) 0.21265(10) 0.0521(7) Uani 1 1 d D . .
H9O H 0.610(3) 0.808(3) 0.2378(13) 0.078 Uiso 1 1 d D . .
O9W O 0.0773(3) 0.4452(3) -0.18309(13) 0.0785(10) Uani 1 1 d D . .
H9WA H 0.021(2) 0.436(5) -0.1730(18) 0.118 Uiso 1 1 d D . .
H9WB H 0.126(3) 0.460(4) -0.1563(13) 0.118 Uiso 1 1 d D . .
O10 O 0.2313(2) 0.90751(17) 0.02253(10) 0.0455(7) Uani 1 1 d . . .
O10W O 0.8477(3) 0.7616(3) 0.22085(15) 0.0746(10) Uani 1 1 d D . .
H10A H 0.859(4) 0.6976(12) 0.219(2) 0.112 Uiso 1 1 d D . .
H10B H 0.7851(17) 0.772(3) 0.223(2) 0.112 Uiso 1 1 d D . .
O11 O 0.3754(2) 0.94019(16) -0.02213(9) 0.0477(7) Uani 1 1 d . . .
O12 O 0.25861(19) 0.47923(15) -0.10210(9) 0.0336(6) Uani 1 1 d . . .
C1 C 0.9215(3) 0.7731(2) 0.43291(13) 0.0294(8) Uani 1 1 d . . .
C2 C 0.9275(3) 0.8570(2) 0.46789(13) 0.0317(8) Uani 1 1 d . . .
H2 H 0.9528 0.8473 0.5045 0.038 Uiso 1 1 calc R . .
C3 C 0.8964(3) 0.9534(2) 0.44892(14) 0.0313(8) Uani 1 1 d . . .
H3 H 0.8995 1.0077 0.4727 0.038 Uiso 1 1 calc R . .
C4 C 0.8606(3) 0.9695(2) 0.39457(13) 0.0291(8) Uani 1 1 d . . .
C5 C 0.8540(3) 0.8881(2) 0.35913(14) 0.0393(9) Uani 1 1 d . . .
H5A H 0.8288 0.8986 0.3226 0.047 Uiso 1 1 calc R . .
C6 C 0.8849(3) 0.7919(2) 0.37817(14) 0.0395(9) Uani 1 1 d . . .
H6 H 0.8814 0.7380 0.3541 0.047 Uiso 1 1 calc R . .
C7 C 0.6787(3) 1.0845(2) 0.35753(13) 0.0292(8) Uani 1 1 d . . .
C8 C 0.6274(3) 1.0978(2) 0.39852(14) 0.0300(8) Uani 1 1 d . . .
H8A H 0.6651 1.1129 0.4329 0.036 Uiso 1 1 calc R . .
C9 C 0.5208(3) 1.0888(2) 0.38852(13) 0.0304(8) Uani 1 1 d . . .
H9A H 0.4862 1.0991 0.4159 0.036 Uiso 1 1 calc R . .
C10 C 0.4647(3) 1.0641(2) 0.33704(14) 0.0321(8) Uani 1 1 d . . .
C11 C 0.5170(3) 1.0520(3) 0.29621(14) 0.0366(9) Uani 1 1 d . . .
H11 H 0.4796 1.0370 0.2617 0.044 Uiso 1 1 calc R . .
C12 C 0.6235(3) 1.0620(2) 0.30610(14) 0.0372(9) Uani 1 1 d . . .
H12 H 0.6582 1.0537 0.2785 0.045 Uiso 1 1 calc R . .
C13 C 1.2302(3) 0.6924(3) 0.32334(15) 0.0416(9) Uani 1 1 d . . .
C14 C 1.2766(3) 0.7790(3) 0.30773(15) 0.0410(9) Uani 1 1 d . . .
H14 H 1.2359 0.8353 0.2942 0.049 Uiso 1 1 calc R . .
C15 C 1.3821(3) 0.7820(2) 0.31220(14) 0.0379(9) Uani 1 1 d . . .
H15 H 1.4130 0.8404 0.3018 0.045 Uiso 1 1 calc R . .
C16 C 1.4428(3) 0.6977(2) 0.33227(12) 0.0304(8) Uani 1 1 d . . .
C17 C 1.3966(3) 0.6117(3) 0.34834(16) 0.0458(10) Uani 1 1 d . . .
H17 H 1.4374 0.5556 0.3623 0.055 Uiso 1 1 calc R . .
C18 C 1.2911(3) 0.6088(3) 0.34377(17) 0.0554(12) Uani 1 1 d . . .
H18 H 1.2603 0.5507 0.3544 0.067 Uiso 1 1 calc R . .
C19 C 1.6301(3) 0.7331(2) 0.40690(12) 0.0262(7) Uani 1 1 d . . .
C20 C 1.6334(3) 0.8345(2) 0.42377(13) 0.0286(8) Uani 1 1 d . . .
H20 H 1.6073 0.8862 0.3995 0.034 Uiso 1 1 calc R . .
C21 C 1.6752(3) 0.8580(2) 0.47625(13) 0.0311(8) Uani 1 1 d . . .
H21 H 1.6761 0.9256 0.4877 0.037 Uiso 1 1 calc R . .
C22 C 1.7163(3) 0.7813(2) 0.51244(13) 0.0290(8) Uani 1 1 d . . .
C23 C 1.7112(3) 0.6799(2) 0.49565(13) 0.0330(8) Uani 1 1 d . . .
H23 H 1.7371 0.6282 0.5200 0.040 Uiso 1 1 calc R . .
C24 C 1.6681(3) 0.6556(2) 0.44311(13) 0.0315(8) Uani 1 1 d . . .
H24 H 1.6644 0.5877 0.4319 0.038 Uiso 1 1 calc R . .
C25 C 0.5635(3) 0.8340(2) 0.16713(13) 0.0318(8) Uani 1 1 d . . .
C26 C 0.4582(3) 0.8325(2) 0.16701(13) 0.0339(8) Uani 1 1 d . . .
H26 H 0.4367 0.8238 0.1989 0.041 Uiso 1 1 calc R . .
C27 C 0.3854(3) 0.8439(2) 0.11943(13) 0.0324(8) Uani 1 1 d . . .
H27 H 0.3147 0.8414 0.1190 0.039 Uiso 1 1 calc R . .
C28 C 0.4178(3) 0.8591(2) 0.07229(13) 0.0263(7) Uani 1 1 d . . .
C29 C 0.5231(3) 0.8626(2) 0.07287(13) 0.0330(8) Uani 1 1 d . . .
H29 H 0.5448 0.8737 0.0412 0.040 Uiso 1 1 calc R . .
C30 C 0.5955(3) 0.8497(2) 0.12004(14) 0.0361(9) Uani 1 1 d . . .
H30 H 0.6662 0.8516 0.1203 0.043 Uiso 1 1 calc R . .
C31 C 0.3069(3) 0.7539(2) -0.02007(12) 0.0279(8) Uani 1 1 d . . .
C32 C 0.2095(3) 0.7100(2) -0.03179(14) 0.0344(8) Uani 1 1 d . . .
H32 H 0.1545 0.7421 -0.0211 0.041 Uiso 1 1 calc R . .
C33 C 0.1932(3) 0.6180(2) -0.05944(14) 0.0350(8) Uani 1 1 d . . .
H33 H 0.1268 0.5897 -0.0677 0.042 Uiso 1 1 calc R . .
C34 C 0.2737(3) 0.5674(2) -0.07506(12) 0.0277(7) Uani 1 1 d . . .
C35 C 0.3729(3) 0.6128(2) -0.06164(14) 0.0362(9) Uani 1 1 d . . .
H35 H 0.4288 0.5796 -0.0708 0.043 Uiso 1 1 calc R . .
C36 C 0.3891(3) 0.7049(2) -0.03527(14) 0.0355(8) Uani 1 1 d . . .
H36 H 0.4550 0.7344 -0.0276 0.043 Uiso 1 1 calc R . .


_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
Mg1 O6W 2.022(2) . ?
Mg1 O2W 2.038(2) . ?
Mg1 O1W 2.056(2) . ?
Mg1 O3W 2.070(3) . ?
Mg1 O4W 2.082(3) . ?
Mg1 O5W 2.093(3) . ?
S1 O3 1.443(3) . ?
S1 O2 1.449(2) . ?
S1 C4 1.743(3) . ?
S1 C7 1.759(4) . ?
S2 O6 1.440(2) . ?
S2 O7 1.449(2) . ?
S2 C19 1.746(3) . ?
S2 C16 1.747(4) . ?
S3 O11 1.437(3) . ?
S3 O10 1.446(3) . ?
S3 C28 1.753(3) . ?
S3 C31 1.756(3) . ?
O1 C1 1.322(3) . ?
O1W H1WA 0.85(4) . ?
O1W H1WB 0.85(4) . ?
O2W H2WA 0.85(4) . ?
O2W H2WB 0.85(4) . ?
O3W H3WA 0.85(4) . ?
O3W H3WB 0.85(4) . ?
O4 C10 1.354(4) . ?
O4 H4O 0.85(4) . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8499 . ?
O5W H5WA 0.85(4) . ?
O5W H5WB 0.85(4) . ?
O5 C13 1.354(5) . ?
O5 H5O 0.85(4) . ?
O6W H6WA 0.85(4) . ?
O6W H6WB 0.85(4) . ?
O7W H7WA 0.85(4) . ?
O7W H7WB 0.85(4) . ?
O8 C22 1.352(4) . ?
O8 H8O 0.85(4) . ?
O8W H8WA 0.8499 . ?
O8W H8WB 0.8500 . ?
O9 C25 1.363(4) . ?
O9 H9O 0.85(4) . ?
O9W H9WA 0.85(4) . ?
O9W H9WB 0.85(4) . ?
O10W H10A 0.85(4) . ?
O10W H10B 0.85(4) . ?
O12 C34 1.335(3) . ?
C1 C6 1.398(4) . ?
C1 C2 1.406(4) . ?
C2 C3 1.377(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(4) . ?
C5 C6 1.375(4) . ?
C5 H5A 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.382(5) . ?
C7 C12 1.386(5) . ?
C8 C9 1.376(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.397(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.385(5) . ?
C11 C12 1.376(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.385(5) . ?
C13 C14 1.387(5) . ?
C14 C15 1.369(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.390(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(5) . ?
C17 C18 1.369(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.387(4) . ?
C19 C20 1.390(4) . ?
C20 C21 1.368(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.389(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.389(4) . ?
C23 C24 1.375(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.380(5) . ?
C25 C26 1.388(5) . ?
C26 C27 1.379(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.383(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.386(5) . ?
C29 C30 1.371(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.375(5) . ?
C31 C36 1.387(5) . ?
C32 C33 1.386(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.383(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.406(5) . ?
C35 C36 1.372(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?

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
O6W Mg1 O2W 96.71(11) . . ?
O6W Mg1 O1W 175.12(11) . . ?
O2W Mg1 O1W 87.80(12) . . ?
O6W Mg1 O3W 87.24(12) . . ?
O2W Mg1 O3W 92.18(13) . . ?
O1W Mg1 O3W 90.75(12) . . ?
O6W Mg1 O4W 90.25(11) . . ?
O2W Mg1 O4W 171.45(11) . . ?
O1W Mg1 O4W 85.42(11) . . ?
O3W Mg1 O4W 93.10(13) . . ?
O6W Mg1 O5W 92.02(11) . . ?
O2W Mg1 O5W 86.49(11) . . ?
O1W Mg1 O5W 90.09(11) . . ?
O3W Mg1 O5W 178.40(12) . . ?
O4W Mg1 O5W 88.32(12) . . ?
O3 S1 O2 117.41(16) . . ?
O3 S1 C4 109.04(16) . . ?
O2 S1 C4 108.10(15) . . ?
O3 S1 C7 108.32(16) . . ?
O2 S1 C7 106.92(16) . . ?
C4 S1 C7 106.53(15) . . ?
O6 S2 O7 118.97(16) . . ?
O6 S2 C19 107.60(15) . . ?
O7 S2 C19 107.48(14) . . ?
O6 S2 C16 108.63(15) . . ?
O7 S2 C16 106.96(15) . . ?
C19 S2 C16 106.58(16) . . ?
O11 S3 O10 117.59(16) . . ?
O11 S3 C28 107.83(16) . . ?
O10 S3 C28 107.11(15) . . ?
O11 S3 C31 108.51(15) . . ?
O10 S3 C31 107.43(16) . . ?
C28 S3 C31 108.04(14) . . ?
Mg1 O1W H1WA 123(2) . . ?
Mg1 O1W H1WB 125(2) . . ?
H1WA O1W H1WB 110.8(17) . . ?
Mg1 O2W H2WA 135(2) . . ?
Mg1 O2W H2WB 112(2) . . ?
H2WA O2W H2WB 109.9(17) . . ?
Mg1 O3W H3WA 120(3) . . ?
Mg1 O3W H3WB 124(3) . . ?
H3WA O3W H3WB 109.1(17) . . ?
C10 O4 H4O 113(3) . . ?
Mg1 O4W H4WA 145.2 . . ?
Mg1 O4W H4WB 105.4 . . ?
H4WA O4W H4WB 108.8 . . ?
Mg1 O5W H5WA 113(3) . . ?
Mg1 O5W H5WB 110(2) . . ?
H5WA O5W H5WB 108.3(16) . . ?
C13 O5 H5O 113(4) . . ?
Mg1 O6W H6WA 115(2) . . ?
Mg1 O6W H6WB 133(2) . . ?
H6WA O6W H6WB 110.2(17) . . ?
H7WA O7W H7WB 109.5(17) . . ?
C22 O8 H8O 110(3) . . ?
H8WA O8W H8WB 108.1 . . ?
C25 O9 H9O 107(3) . . ?
H9WA O9W H9WB 109.9(18) . . ?
H10A O10W H10B 109.7(17) . . ?
O1 C1 C6 121.6(3) . . ?
O1 C1 C2 121.0(3) . . ?
C6 C1 C2 117.4(3) . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 S1 119.1(2) . . ?
C5 C4 S1 120.7(3) . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
C5 C6 C1 121.6(3) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
C8 C7 C12 120.5(3) . . ?
C8 C7 S1 119.2(3) . . ?
C12 C7 S1 120.2(3) . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C8 C9 C10 119.8(3) . . ?
C8 C9 H9A 120.1 . . ?
C10 C9 H9A 120.1 . . ?
O4 C10 C11 118.4(3) . . ?
O4 C10 C9 122.1(3) . . ?
C11 C10 C9 119.5(3) . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C7 119.4(3) . . ?
C11 C12 H12 120.3 . . ?
C7 C12 H12 120.3 . . ?
O5 C13 C18 118.5(3) . . ?
O5 C13 C14 121.8(3) . . ?
C18 C13 C14 119.7(4) . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 S2 120.3(3) . . ?
C15 C16 S2 119.8(3) . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C13 120.1(3) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C24 C19 C20 120.3(3) . . ?
C24 C19 S2 119.8(2) . . ?
C20 C19 S2 119.9(2) . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.3(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
O8 C22 C21 122.9(3) . . ?
O8 C22 C23 117.4(3) . . ?
C21 C22 C23 119.7(3) . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C19 119.6(3) . . ?
C23 C24 H24 120.2 . . ?
C19 C24 H24 120.2 . . ?
O9 C25 C30 117.0(3) . . ?
O9 C25 C26 122.8(3) . . ?
C30 C25 C26 120.2(3) . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 119.8(3) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C29 120.1(3) . . ?
C27 C28 S3 121.7(3) . . ?
C29 C28 S3 118.3(3) . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C25 120.0(3) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C32 C31 C36 119.7(3) . . ?
C32 C31 S3 121.3(3) . . ?
C36 C31 S3 118.9(3) . . ?
C31 C32 C33 120.1(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 121.4(3) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
O12 C34 C33 121.8(3) . . ?
O12 C34 C35 120.8(3) . . ?
C33 C34 C35 117.4(3) . . ?
C36 C35 C34 121.5(3) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C31 119.9(3) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?

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
O1 C1 C2 C3 -178.3(3) . . . . ?
C6 C1 C2 C3 1.3(5) . . . . ?
C1 C2 C3 C4 -1.4(5) . . . . ?
C2 C3 C4 C5 1.3(5) . . . . ?
C2 C3 C4 S1 176.7(3) . . . . ?
O3 S1 C4 C3 141.8(3) . . . . ?
O2 S1 C4 C3 13.1(3) . . . . ?
C7 S1 C4 C3 -101.5(3) . . . . ?
O3 S1 C4 C5 -42.8(3) . . . . ?
O2 S1 C4 C5 -171.5(3) . . . . ?
C7 S1 C4 C5 73.9(3) . . . . ?
C3 C4 C5 C6 -1.1(6) . . . . ?
S1 C4 C5 C6 -176.5(3) . . . . ?
C4 C5 C6 C1 1.1(6) . . . . ?
O1 C1 C6 C5 178.4(3) . . . . ?
C2 C1 C6 C5 -1.2(6) . . . . ?
O3 S1 C7 C8 -158.9(2) . . . . ?
O2 S1 C7 C8 -31.5(3) . . . . ?
C4 S1 C7 C8 83.9(3) . . . . ?
O3 S1 C7 C12 23.9(3) . . . . ?
O2 S1 C7 C12 151.3(2) . . . . ?
C4 S1 C7 C12 -93.3(3) . . . . ?
C12 C7 C8 C9 0.0(4) . . . . ?
S1 C7 C8 C9 -177.2(2) . . . . ?
C7 C8 C9 C10 1.3(4) . . . . ?
C8 C9 C10 O4 178.5(3) . . . . ?
C8 C9 C10 C11 -2.0(4) . . . . ?
O4 C10 C11 C12 -179.1(3) . . . . ?
C9 C10 C11 C12 1.4(5) . . . . ?
C10 C11 C12 C7 -0.1(5) . . . . ?
C8 C7 C12 C11 -0.6(5) . . . . ?
S1 C7 C12 C11 176.5(2) . . . . ?
O5 C13 C14 C15 179.2(4) . . . . ?
C18 C13 C14 C15 0.3(6) . . . . ?
C13 C14 C15 C16 0.3(6) . . . . ?
C14 C15 C16 C17 -0.9(5) . . . . ?
C14 C15 C16 S2 -178.1(3) . . . . ?
O6 S2 C16 C17 36.2(3) . . . . ?
O7 S2 C16 C17 165.8(3) . . . . ?
C19 S2 C16 C17 -79.4(3) . . . . ?
O6 S2 C16 C15 -146.6(3) . . . . ?
O7 S2 C16 C15 -17.0(3) . . . . ?
C19 S2 C16 C15 97.7(3) . . . . ?
C15 C16 C17 C18 1.0(6) . . . . ?
S2 C16 C17 C18 178.1(3) . . . . ?
C16 C17 C18 C13 -0.4(6) . . . . ?
O5 C13 C18 C17 -179.2(4) . . . . ?
C14 C13 C18 C17 -0.2(6) . . . . ?
O6 S2 C19 C24 -18.9(3) . . . . ?
O7 S2 C19 C24 -148.1(3) . . . . ?
C16 S2 C19 C24 97.5(3) . . . . ?
O6 S2 C19 C20 161.2(3) . . . . ?
O7 S2 C19 C20 32.0(3) . . . . ?
C16 S2 C19 C20 -82.4(3) . . . . ?
C24 C19 C20 C21 0.6(5) . . . . ?
S2 C19 C20 C21 -179.5(3) . . . . ?
C19 C20 C21 C22 1.3(5) . . . . ?
C20 C21 C22 O8 176.5(3) . . . . ?
C20 C21 C22 C23 -2.4(5) . . . . ?
O8 C22 C23 C24 -177.4(3) . . . . ?
C21 C22 C23 C24 1.6(5) . . . . ?
C22 C23 C24 C19 0.3(5) . . . . ?
C20 C19 C24 C23 -1.4(5) . . . . ?
S2 C19 C24 C23 178.7(3) . . . . ?
O9 C25 C26 C27 -179.8(3) . . . . ?
C30 C25 C26 C27 1.8(5) . . . . ?
C25 C26 C27 C28 -1.5(4) . . . . ?
C26 C27 C28 C29 0.1(4) . . . . ?
C26 C27 C28 S3 -179.7(2) . . . . ?
O11 S3 C28 C27 149.2(2) . . . . ?
O10 S3 C28 C27 21.8(3) . . . . ?
C31 S3 C28 C27 -93.7(3) . . . . ?
O11 S3 C28 C29 -30.7(3) . . . . ?
O10 S3 C28 C29 -158.1(2) . . . . ?
C31 S3 C28 C29 86.4(3) . . . . ?
C27 C28 C29 C30 0.8(4) . . . . ?
S3 C28 C29 C30 -179.3(2) . . . . ?
C28 C29 C30 C25 -0.5(5) . . . . ?
O9 C25 C30 C29 -179.3(3) . . . . ?
C26 C25 C30 C29 -0.9(5) . . . . ?
O11 S3 C31 C32 -124.5(3) . . . . ?
O10 S3 C31 C32 3.6(3) . . . . ?
C28 S3 C31 C32 118.8(3) . . . . ?
O11 S3 C31 C36 52.1(3) . . . . ?
O10 S3 C31 C36 -179.8(3) . . . . ?
C28 S3 C31 C36 -64.5(3) . . . . ?
C36 C31 C32 C33 -1.0(5) . . . . ?
S3 C31 C32 C33 175.6(3) . . . . ?
C31 C32 C33 C34 1.1(5) . . . . ?
C32 C33 C34 O12 -179.4(3) . . . . ?
C32 C33 C34 C35 0.2(5) . . . . ?
O12 C34 C35 C36 178.0(3) . . . . ?
C33 C34 C35 C36 -1.6(5) . . . . ?
C34 C35 C36 C31 1.7(5) . . . . ?
C32 C31 C36 C35 -0.3(5) . . . . ?
S3 C31 C36 C35 -177.0(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O8W 0.85(4) 2.09(2) 2.819(5) 144(4) 1_455
O1W H1WB O5 0.85(4) 1.974(14) 2.805(4) 168(4) .
O2W H2WA O10 0.85(4) 2.05(2) 2.813(3) 150(3) 4_676
O2W H2WB O1 0.85(4) 1.850(15) 2.677(3) 164(4) .
O3W H3WA O8 0.85(4) 1.998(15) 2.827(3) 166(3) 3_866
O3W H3WB O10W 0.85(4) 1.936(14) 2.775(4) 168(3) 2_745
O4 H4O O12 0.85(4) 1.722(15) 2.554(3) 165(4) 4_576
O4W H4WB O8W 0.85 2.19 3.012(5) 161.4 1_455
O4W H4WA O3 0.85 2.19 3.010(3) 161.5 1_545
O5W H5WA O10 0.85(4) 2.058(13) 2.899(3) 168(3) 2_645
O5W H5WB O1 0.85(4) 1.837(11) 2.685(3) 170(4) .
O5 H5O O7W 0.85(4) 1.801(17) 2.629(4) 166(5) 4_676
O6W H6WA O2 0.85(4) 1.989(13) 2.821(3) 168(4) 1_545
O6W H6WB O1 0.85(4) 1.791(12) 2.638(3) 172(3) 3_766
O7W H7WA O10W 0.85(4) 1.977(16) 2.785(5) 158(4) 4_475
O7W H7WB O9W 0.85(4) 2.031(16) 2.861(5) 165(5) .
O8 H8O O12 0.85(4) 1.741(14) 2.568(3) 166(4) 2_755
O8W H8WA O4 0.85 1.96 2.796(4) 168.5 2_745
O8W H8WB O6 0.85 2.09 2.928(5) 168.8 .
O9 H9O O7 0.85(4) 1.85(2) 2.649(3) 156(5) 1_455
O9W H9WA O3 0.85(4) 2.353(19) 3.158(4) 159(4) 4_475
O9W H9WB O12 0.85(4) 1.986(13) 2.825(4) 168(5) .
O10W H10A O9W 0.85(4) 2.32(2) 3.103(6) 154(5) 3_665
O10W H10B O9 0.85(4) 1.993(17) 2.820(5) 164(5) .

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.066
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex7
_database_code_depnum_ccdc_archive 'CCDC 1866774'
_audit_update_record             
;
2018-09-10 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H26 Ca O12 S2'
_chemical_formula_sum            'C24 H26 Ca O12 S2'
_chemical_formula_weight         610.65

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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.6916(10)
_cell_length_b                   11.2202(13)
_cell_length_c                   12.0632(14)
_cell_angle_alpha                106.848(10)
_cell_angle_beta                 99.540(12)
_cell_angle_gamma                94.197(12)
_cell_volume                     721.09(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1135
_cell_measurement_theta_min      3.52
_cell_measurement_theta_max      27.55

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             318
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9131
_exptl_absorpt_correction_T_max  0.9958
_exptl_absorpt_process_details   
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4215
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.52
_diffrn_reflns_theta_max         27.55
_reflns_number_total             3283
_reflns_number_gt                2296
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_cell_refinement       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction        
;
CrysAlis Pro (Agilent, 2013)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'

_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)+(0.0909P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3283
_refine_ls_number_parameters     187
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.2001
_refine_ls_wR_factor_gt          0.1752
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_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
Ca1 Ca 0.0000 0.5000 0.5000 0.0286(3) Uani 1 2 d S . .
S1 S 0.49902(17) 1.21287(8) 0.73603(8) 0.0353(3) Uani 1 1 d . . .
O1W O 0.3280(4) 0.3876(2) 0.5070(2) 0.0375(6) Uani 1 1 d D . .
H1WA H 0.444(5) 0.391(4) 0.471(3) 0.056 Uiso 1 1 d D . .
H1WB H 0.371(6) 0.356(4) 0.562(3) 0.056 Uiso 1 1 d D . .
O1 O 0.4383(5) 1.4172(3) 1.2347(2) 0.0478(7) Uani 1 1 d D . .
H1O H 0.522(7) 1.380(4) 1.277(4) 0.072 Uiso 1 1 d D . .
O2 O 0.7470(5) 1.2393(3) 0.7266(3) 0.0489(7) Uani 1 1 d . . .
O2W O 0.0862(5) 0.5442(3) 0.3319(2) 0.0468(7) Uani 1 1 d D . .
H2WA H 0.2175 0.5133 0.3228 0.070 Uiso 1 1 d RD . .
H2WB H 0.0990 0.6173 0.3237 0.070 Uiso 1 1 d RD . .
O3 O 0.3153(5) 1.2582(2) 0.6680(2) 0.0450(7) Uani 1 1 d . . .
O4 O 0.2877(4) 0.6669(2) 0.6165(2) 0.0360(6) Uani 1 1 d . . .
C1 C 0.4587(7) 1.3701(4) 1.1205(3) 0.0373(8) Uani 1 1 d . . .
C2 C 0.2834(7) 1.3881(4) 1.0341(3) 0.0461(10) Uani 1 1 d . . .
H2 H 0.1589 1.4333 1.0558 0.055 Uiso 1 1 calc R . .
C3 C 0.2928(7) 1.3394(4) 0.9167(3) 0.0446(10) Uani 1 1 d . . .
H3 H 0.1723 1.3492 0.8589 0.054 Uiso 1 1 calc R . .
C4 C 0.4816(6) 1.2759(3) 0.8849(3) 0.0348(8) Uani 1 1 d . . .
C5 C 0.6612(7) 1.2610(4) 0.9708(3) 0.0475(10) Uani 1 1 d . . .
H5 H 0.7905 1.2200 0.9491 0.057 Uiso 1 1 calc R . .
C6 C 0.6480(7) 1.3072(4) 1.0888(3) 0.0471(10) Uani 1 1 d . . .
H6 H 0.7666 1.2958 1.1465 0.057 Uiso 1 1 calc R . .
C7 C 0.3332(6) 0.7912(3) 0.6445(3) 0.0320(8) Uani 1 1 d . . .
C8 C 0.1579(7) 0.8633(4) 0.6142(4) 0.0444(10) Uani 1 1 d . . .
H8 H 0.0052 0.8235 0.5748 0.053 Uiso 1 1 calc R . .
C9 C 0.2053(7) 0.9926(4) 0.6413(4) 0.0431(9) Uani 1 1 d . . .
H9 H 0.0862 1.0392 0.6207 0.052 Uiso 1 1 calc R . .
C10 C 0.4310(6) 1.0502(3) 0.6988(3) 0.0333(8) Uani 1 1 d . . .
C11 C 0.6111(7) 0.9815(4) 0.7300(4) 0.0467(10) Uani 1 1 d . . .
H11 H 0.7644 1.0219 0.7677 0.056 Uiso 1 1 calc R . .
C12 C 0.5607(7) 0.8533(4) 0.7048(4) 0.0474(10) Uani 1 1 d . . .
H12 H 0.6791 0.8078 0.7281 0.057 Uiso 1 1 calc R . .


_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
Ca1 O4 2.329(2) . ?
Ca1 O4 2.329(2) 2_566 ?
Ca1 O1W 2.331(2) 2_566 ?
Ca1 O1W 2.331(2) . ?
Ca1 O2W 2.340(2) 2_566 ?
Ca1 O2W 2.340(2) . ?
Ca1 H2WA 2.6752 . ?
S1 O3 1.435(3) . ?
S1 O2 1.450(3) . ?
S1 C10 1.745(4) . ?
S1 C4 1.751(4) . ?
O1W H1WA 0.85(4) . ?
O1W H1WB 0.85(4) . ?
O1 C1 1.353(4) . ?
O1 H1O 0.85(4) . ?
O2W H2WA 0.8527 . ?
O2W H2WB 0.8524 . ?
O4 C7 1.332(4) . ?
C1 C6 1.377(5) . ?
C1 C2 1.389(5) . ?
C2 C3 1.374(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(5) . ?
C5 C6 1.384(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.397(5) . ?
C7 C12 1.397(5) . ?
C8 C9 1.386(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.368(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.394(5) . ?
C11 C12 1.378(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?

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
O4 Ca1 O4 180.00(10) . 2_566 ?
O4 Ca1 O1W 97.62(9) . 2_566 ?
O4 Ca1 O1W 82.38(9) 2_566 2_566 ?
O4 Ca1 O1W 82.38(9) . . ?
O4 Ca1 O1W 97.62(9) 2_566 . ?
O1W Ca1 O1W 180.000(1) 2_566 . ?
O4 Ca1 O2W 90.95(9) . 2_566 ?
O4 Ca1 O2W 89.05(9) 2_566 2_566 ?
O1W Ca1 O2W 90.39(9) 2_566 2_566 ?
O1W Ca1 O2W 89.61(9) . 2_566 ?
O4 Ca1 O2W 89.05(9) . . ?
O4 Ca1 O2W 90.95(9) 2_566 . ?
O1W Ca1 O2W 89.61(9) 2_566 . ?
O1W Ca1 O2W 90.39(9) . . ?
O2W Ca1 O2W 180.000(1) 2_566 . ?
O4 Ca1 H2WA 85.3 . . ?
O4 Ca1 H2WA 94.7 2_566 . ?
O1W Ca1 H2WA 107.7 2_566 . ?
O1W Ca1 H2WA 72.3 . . ?
O2W Ca1 H2WA 161.9 2_566 . ?
O2W Ca1 H2WA 18.1 . . ?
O3 S1 O2 118.77(17) . . ?
O3 S1 C10 108.11(17) . . ?
O2 S1 C10 107.54(17) . . ?
O3 S1 C4 107.37(17) . . ?
O2 S1 C4 107.36(17) . . ?
C10 S1 C4 107.17(16) . . ?
Ca1 O1W H1WA 126(2) . . ?
Ca1 O1W H1WB 122(2) . . ?
H1WA O1W H1WB 108.9(16) . . ?
C1 O1 H1O 109(4) . . ?
Ca1 O2W H2WA 103.6 . . ?
Ca1 O2W H2WB 124.8 . . ?
H2WA O2W H2WB 108.6 . . ?
C7 O4 Ca1 140.8(2) . . ?
O1 C1 C6 121.9(3) . . ?
O1 C1 C2 118.1(3) . . ?
C6 C1 C2 119.9(3) . . ?
C3 C2 C1 120.4(4) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 S1 120.8(3) . . ?
C5 C4 S1 118.9(3) . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C1 C6 C5 119.7(4) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
O4 C7 C8 121.5(3) . . ?
O4 C7 C12 120.4(3) . . ?
C8 C7 C12 118.0(3) . . ?
C9 C8 C7 121.9(4) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C10 C9 C8 118.6(4) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C9 C10 C11 121.3(3) . . ?
C9 C10 S1 120.4(3) . . ?
C11 C10 S1 118.4(3) . . ?
C12 C11 C10 119.7(4) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C7 120.6(4) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?

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
O1W Ca1 O4 C7 -25.6(3) 2_566 . . . ?
O1W Ca1 O4 C7 154.4(3) . . . . ?
O2W Ca1 O4 C7 -116.1(3) 2_566 . . . ?
O2W Ca1 O4 C7 63.9(3) . . . . ?
O1 C1 C2 C3 -178.4(4) . . . . ?
C6 C1 C2 C3 2.4(6) . . . . ?
C1 C2 C3 C4 -2.1(6) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C2 C3 C4 S1 -179.9(3) . . . . ?
O3 S1 C4 C3 9.0(4) . . . . ?
O2 S1 C4 C3 137.8(3) . . . . ?
C10 S1 C4 C3 -106.9(3) . . . . ?
O3 S1 C4 C5 -171.0(3) . . . . ?
O2 S1 C4 C5 -42.3(4) . . . . ?
C10 S1 C4 C5 73.0(4) . . . . ?
C3 C4 C5 C6 1.6(6) . . . . ?
S1 C4 C5 C6 -178.3(3) . . . . ?
O1 C1 C6 C5 -179.9(4) . . . . ?
C2 C1 C6 C5 -0.6(7) . . . . ?
C4 C5 C6 C1 -1.3(7) . . . . ?
Ca1 O4 C7 C8 11.9(5) . . . . ?
Ca1 O4 C7 C12 -167.5(3) . . . . ?
O4 C7 C8 C9 -178.9(4) . . . . ?
C12 C7 C8 C9 0.6(6) . . . . ?
C7 C8 C9 C10 0.3(6) . . . . ?
C8 C9 C10 C11 0.0(6) . . . . ?
C8 C9 C10 S1 -179.4(3) . . . . ?
O3 S1 C10 C9 -16.5(4) . . . . ?
O2 S1 C10 C9 -145.9(3) . . . . ?
C4 S1 C10 C9 99.0(3) . . . . ?
O3 S1 C10 C11 164.0(3) . . . . ?
O2 S1 C10 C11 34.7(3) . . . . ?
C4 S1 C10 C11 -80.5(3) . . . . ?
C9 C10 C11 C12 -1.3(6) . . . . ?
S1 C10 C11 C12 178.2(3) . . . . ?
C10 C11 C12 C7 2.3(6) . . . . ?
O4 C7 C12 C11 177.6(4) . . . . ?
C8 C7 C12 C11 -1.9(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O4 0.85(4) 2.041(19) 2.851(3) 159(4) 2_666
O1W H1WA O1W 0.85(4) 2.64(4) 3.140(5) 119(4) 2_666
O1W H1WB O3 0.85(4) 1.957(17) 2.748(3) 154(3) 1_545
O1 H1O O4 0.85(4) 1.765(15) 2.610(4) 168(5) 2_677
O2W H2WA O1 0.85 1.96 2.766(4) 155.8 1_544
O2W H2WB O2 0.85 2.07 2.860(4) 154.8 2_676

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.093
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex9
_database_code_depnum_ccdc_archive 'CCDC 1866776'
_audit_update_record             
;
2018-09-10 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H76 Ba2 O32 S8'
_chemical_formula_sum            'C96 H76 Ba2 O32 S8'
_chemical_formula_weight         2272.73
_chemical_absolute_configuration rm

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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4'
_symmetry_space_group_name_Hall  'I 4'

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

_cell_length_a                   17.1688(10)
_cell_length_b                   17.1688(10)
_cell_length_c                   16.0605(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4734.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1709
_cell_measurement_theta_min      3.47
_cell_measurement_theta_max      27.67

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2296
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7958
_exptl_absorpt_correction_T_max  0.9892
_exptl_absorpt_process_details   
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4021
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.47
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2755
_reflns_number_gt                2714
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_cell_refinement       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction        
;
CrysAlis Pro (Agilent, 2013)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'

_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)+(0.1236P)²+134.0808P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(6)
_refine_ls_number_reflns         2755
_refine_ls_number_parameters     313
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0845
_refine_ls_wR_factor_ref         0.2279
_refine_ls_wR_factor_gt          0.2259
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_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
Ba1 Ba 0.5000 0.5000 0.50235(12) 0.0144(4) Uani 1 4 d S . .
Ba2 Ba 0.5000 0.5000 0.15100(19) 0.0500(7) Uani 1 4 d S . .
S1 S 0.60667(19) 0.63395(18) 0.3196(3) 0.0266(8) Uani 1 1 d U . .
S2 S 0.6226(3) 0.3331(2) 0.6283(3) 0.0324(10) Uani 1 1 d . . .
O1 O 0.5917(9) 0.9696(8) 0.3713(10) 0.056(4) Uani 1 1 d U . .
H1O H 0.6125 0.9788 0.4183 0.084 Uiso 1 1 d R . .
O2 O 0.5902(7) 0.5954(7) 0.4003(8) 0.033(3) Uani 1 1 d U . .
O3 O 0.5589(6) 0.6159(7) 0.2506(9) 0.035(3) Uani 1 1 d . . .
O4 O 0.9341(8) 0.5953(11) 0.2249(13) 0.076(6) Uani 1 1 d . . .
H4O H 0.9638 0.5942 0.2673 0.115 Uiso 1 1 d R . .
O5 O 0.5677(17) 0.2778(10) 0.9820(9) 0.103(8) Uani 1 1 d . . .
O6 O 0.5552(9) 0.3734(9) 0.5908(10) 0.062(4) Uani 1 1 d . . .
O7 O 0.6992(8) 0.3683(8) 0.6185(9) 0.048(3) Uani 1 1 d . . .
O8 O 0.6507(10) 0.0082(10) 0.5103(15) 0.086(6) Uani 1 1 d . . .
H8O H 0.6980 -0.0058 0.5051 0.128 Uiso 1 1 d R . .
C1 C 0.5944(11) 0.8927(10) 0.3578(11) 0.035(4) Uani 1 1 d . . .
C2 C 0.5892(12) 0.8641(10) 0.2790(13) 0.037(4) Uani 1 1 d . . .
H2 H 0.5832 0.8969 0.2334 0.045 Uiso 1 1 calc R . .
C3 C 0.5933(12) 0.7811(10) 0.2693(12) 0.037(4) Uani 1 1 d . . .
H3 H 0.5916 0.7586 0.2167 0.045 Uiso 1 1 calc R . .
C4 C 0.5999(7) 0.7354(7) 0.3395(11) 0.022(3) Uani 1 1 d . . .
C5 C 0.6060(12) 0.7641(11) 0.4172(13) 0.038(4) Uani 1 1 d . . .
H5 H 0.6108 0.7301 0.4619 0.045 Uiso 1 1 calc R . .
C6 C 0.6052(12) 0.8445(11) 0.4314(14) 0.047(5) Uani 1 1 d U . .
H6 H 0.6113 0.8657 0.4843 0.056 Uiso 1 1 calc R . .
C7 C 0.7055(9) 0.6217(9) 0.2936(10) 0.023(3) Uani 1 1 d U . .
C8 C 0.7251(10) 0.6184(10) 0.2106(13) 0.039(4) Uani 1 1 d U . .
H8 H 0.6871 0.6223 0.1695 0.046 Uiso 1 1 calc R . .
C9 C 0.7996(11) 0.6093(14) 0.1905(12) 0.050(5) Uani 1 1 d . . .
H9 H 0.8132 0.6053 0.1347 0.060 Uiso 1 1 calc R . .
C10 C 0.8586(10) 0.6057(12) 0.2514(12) 0.042(5) Uani 1 1 d . . .
C11 C 0.8345(10) 0.6057(10) 0.3381(11) 0.038(4) Uani 1 1 d . . .
H11 H 0.8715 0.6023 0.3803 0.046 Uiso 1 1 calc R . .
C12 C 0.7600(9) 0.6107(11) 0.3565(13) 0.041(4) Uani 1 1 d . . .
H12 H 0.7438 0.6069 0.4116 0.049 Uiso 1 1 calc R . .
C13 C 0.5779(13) 0.2863(12) 0.9003(18) 0.086(9) Uani 1 1 d DU . .
C14 C 0.5185(17) 0.2902(12) 0.8427(14) 0.107(11) Uani 1 1 d DU . .
H14 H 0.4683 0.2816 0.8626 0.129 Uiso 1 1 calc R . .
C15 C 0.5255(16) 0.3056(11) 0.7592(14) 0.075(8) Uani 1 1 d D . .
H15 H 0.4827 0.3072 0.7237 0.090 Uiso 1 1 calc R . .
C16 C 0.6053(9) 0.3191(9) 0.7297(13) 0.035(4) Uani 1 1 d D . .
C17 C 0.6712(14) 0.3146(9) 0.7922(13) 0.049(6) Uani 1 1 d D . .
H17 H 0.7226 0.3222 0.7759 0.059 Uiso 1 1 calc R . .
C18 C 0.6530(14) 0.2989(10) 0.8727(14) 0.068(8) Uani 1 1 d D . .
H18 H 0.6933 0.2966 0.9113 0.081 Uiso 1 1 calc R . .
C19 C 0.6258(11) 0.2382(9) 0.5938(13) 0.037(4) Uani 1 1 d . . .
C20 C 0.7009(14) 0.2079(10) 0.5710(13) 0.047(5) Uani 1 1 d . . .
H20 H 0.7447 0.2395 0.5753 0.057 Uiso 1 1 calc R . .
C21 C 0.7088(19) 0.1300(17) 0.5419(17) 0.075(7) Uani 1 1 d . . .
H21 H 0.7577 0.1109 0.5273 0.090 Uiso 1 1 calc R . .
C22 C 0.6492(13) 0.0864(18) 0.5358(15) 0.065(7) Uani 1 1 d . . .
C23 C 0.5708(14) 0.1125(13) 0.5564(15) 0.055(6) Uani 1 1 d . . .
H23 H 0.5282 0.0792 0.5531 0.067 Uiso 1 1 calc R . .
C24 C 0.5624(16) 0.1928(14) 0.5824(17) 0.071(8) Uani 1 1 d . . .
H24 H 0.5130 0.2134 0.5912 0.086 Uiso 1 1 calc R . .


_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
Ba1 O6 2.764(14) 2_655 ?
Ba1 O6 2.764(14) . ?
Ba1 O6 2.764(14) 4_565 ?
Ba1 O6 2.764(14) 3_665 ?
Ba1 O2 2.786(10) 3_665 ?
Ba1 O2 2.786(10) 4_565 ?
Ba1 O2 2.786(10) 2_655 ?
Ba1 O2 2.786(10) . ?
Ba2 O3 2.746(12) . ?
Ba2 O3 2.746(12) 4_565 ?
Ba2 O3 2.746(12) 3_665 ?
Ba2 O3 2.746(12) 2_655 ?
S1 O3 1.413(14) . ?
S1 O2 1.483(12) . ?
S1 C7 1.760(16) . ?
S1 C4 1.775(13) . ?
S2 O7 1.457(14) . ?
S2 O6 1.477(15) . ?
S2 C16 1.67(2) . ?
S2 C19 1.722(16) . ?
O1 C1 1.34(2) . ?
O1 H1O 0.8500 . ?
O4 C10 1.38(2) . ?
O4 H4O 0.8500 . ?
O5 C13 1.33(3) . ?
O8 C22 1.40(3) . ?
O8 H8O 0.8501 . ?
C1 C2 1.36(3) . ?
C1 C6 1.45(3) . ?
C2 C3 1.43(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.38(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.35(3) . ?
C5 C6 1.40(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.38(3) . ?
C7 C12 1.39(2) . ?
C8 C9 1.33(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.41(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.45(2) . ?
C11 C12 1.32(2) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.379(10) . ?
C13 C18 1.380(10) . ?
C14 C15 1.372(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.47(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.51(3) . ?
C17 C18 1.36(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.35(3) . ?
C19 C20 1.44(3) . ?
C20 C21 1.42(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.27(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.46(3) . ?
C23 C24 1.45(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?

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
O6 Ba1 O6 74.7(3) 2_655 . ?
O6 Ba1 O6 118.1(7) 2_655 4_565 ?
O6 Ba1 O6 74.7(3) . 4_565 ?
O6 Ba1 O6 74.7(3) 2_655 3_665 ?
O6 Ba1 O6 118.1(7) . 3_665 ?
O6 Ba1 O6 74.7(3) 4_565 3_665 ?
O6 Ba1 O2 160.2(4) 2_655 3_665 ?
O6 Ba1 O2 91.8(4) . 3_665 ?
O6 Ba1 O2 70.4(4) 4_565 3_665 ?
O6 Ba1 O2 125.0(4) 3_665 3_665 ?
O6 Ba1 O2 91.8(4) 2_655 4_565 ?
O6 Ba1 O2 70.4(4) . 4_565 ?
O6 Ba1 O2 125.0(4) 4_565 4_565 ?
O6 Ba1 O2 160.2(4) 3_665 4_565 ?
O2 Ba1 O2 69.8(3) 3_665 4_565 ?
O6 Ba1 O2 125.0(4) 2_655 2_655 ?
O6 Ba1 O2 160.2(4) . 2_655 ?
O6 Ba1 O2 91.8(4) 4_565 2_655 ?
O6 Ba1 O2 70.4(4) 3_665 2_655 ?
O2 Ba1 O2 69.8(3) 3_665 2_655 ?
O2 Ba1 O2 108.0(5) 4_565 2_655 ?
O6 Ba1 O2 70.4(4) 2_655 . ?
O6 Ba1 O2 125.0(4) . . ?
O6 Ba1 O2 160.2(4) 4_565 . ?
O6 Ba1 O2 91.8(4) 3_665 . ?
O2 Ba1 O2 108.0(5) 3_665 . ?
O2 Ba1 O2 69.8(3) 4_565 . ?
O2 Ba1 O2 69.8(3) 2_655 . ?
O3 Ba2 O3 70.2(3) . 4_565 ?
O3 Ba2 O3 108.7(6) . 3_665 ?
O3 Ba2 O3 70.2(3) 4_565 3_665 ?
O3 Ba2 O3 70.2(3) . 2_655 ?
O3 Ba2 O3 108.7(6) 4_565 2_655 ?
O3 Ba2 O3 70.2(3) 3_665 2_655 ?
O3 S1 O2 118.5(7) . . ?
O3 S1 C7 110.3(8) . . ?
O2 S1 C7 109.7(7) . . ?
O3 S1 C4 108.6(7) . . ?
O2 S1 C4 105.6(8) . . ?
C7 S1 C4 102.9(6) . . ?
O7 S2 O6 117.9(9) . . ?
O7 S2 C16 109.0(9) . . ?
O6 S2 C16 109.0(8) . . ?
O7 S2 C19 109.2(9) . . ?
O6 S2 C19 109.7(10) . . ?
C16 S2 C19 100.6(9) . . ?
C1 O1 H1O 108.3 . . ?
S1 O2 Ba1 152.0(7) . . ?
S1 O3 Ba2 146.1(8) . . ?
C10 O4 H4O 108.7 . . ?
S2 O6 Ba1 147.9(10) . . ?
C22 O8 H8O 108.4 . . ?
O1 C1 C2 120.3(15) . . ?
O1 C1 C6 115.7(17) . . ?
C2 C1 C6 124.0(16) . . ?
C1 C2 C3 117.1(18) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 H2 121.4 . . ?
C4 C3 C2 118.8(18) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C5 C4 C3 123.8(15) . . ?
C5 C4 S1 121.4(13) . . ?
C3 C4 S1 114.7(13) . . ?
C4 C5 C6 120.8(18) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 115.5(19) . . ?
C5 C6 H6 122.3 . . ?
C1 C6 H6 122.3 . . ?
C8 C7 C12 122.3(16) . . ?
C8 C7 S1 118.0(12) . . ?
C12 C7 S1 119.6(13) . . ?
C9 C8 C7 118.3(18) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C8 C9 C10 122.0(19) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
O4 C10 C9 118.0(17) . . ?
O4 C10 C11 124.4(18) . . ?
C9 C10 C11 117.4(15) . . ?
C12 C11 C10 119.5(17) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C7 120.0(19) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
O5 C13 C14 125(2) . . ?
O5 C13 C18 117(2) . . ?
C14 C13 C18 118(3) . . ?
C15 C14 C13 127(3) . . ?
C15 C14 H14 116.6 . . ?
C13 C14 H14 116.6 . . ?
C14 C15 C16 115(3) . . ?
C14 C15 H15 122.3 . . ?
C16 C15 H15 122.3 . . ?
C15 C16 C17 118(2) . . ?
C15 C16 S2 120.2(15) . . ?
C17 C16 S2 121.4(14) . . ?
C18 C17 C16 118(2) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
C17 C18 C13 123(2) . . ?
C17 C18 H18 118.3 . . ?
C13 C18 H18 118.3 . . ?
C24 C19 C20 118.7(19) . . ?
C24 C19 S2 124.3(18) . . ?
C20 C19 S2 116.9(14) . . ?
C21 C20 C19 121(2) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 120(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 O8 125(2) . . ?
C21 C22 C23 123(3) . . ?
O8 C22 C23 112(2) . . ?
C24 C23 C22 117(2) . . ?
C24 C23 H23 121.6 . . ?
C22 C23 H23 121.6 . . ?
C19 C24 C23 121(3) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?

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
O3 S1 O2 Ba1 -6(2) . . . . ?
C7 S1 O2 Ba1 -133.8(15) . . . . ?
C4 S1 O2 Ba1 115.9(15) . . . . ?
O6 Ba1 O2 S1 -180.0(16) 2_655 . . . ?
O6 Ba1 O2 S1 126.4(15) . . . . ?
O6 Ba1 O2 S1 -61(2) 4_565 . . . ?
O6 Ba1 O2 S1 -106.9(16) 3_665 . . . ?
O2 Ba1 O2 S1 20.9(14) 3_665 . . . ?
O2 Ba1 O2 S1 80.5(13) 4_565 . . . ?
O2 Ba1 O2 S1 -38.6(15) 2_655 . . . ?
O2 S1 O3 Ba2 -55.2(16) . . . . ?
C7 S1 O3 Ba2 72.4(15) . . . . ?
C4 S1 O3 Ba2 -175.5(12) . . . . ?
O3 Ba2 O3 S1 -11.3(14) 4_565 . . . ?
O3 Ba2 O3 S1 48.5(13) 3_665 . . . ?
O3 Ba2 O3 S1 108.3(11) 2_655 . . . ?
O7 S2 O6 Ba1 -1(2) . . . . ?
C16 S2 O6 Ba1 123.4(17) . . . . ?
C19 S2 O6 Ba1 -127.4(17) . . . . ?
O6 Ba1 O6 S2 -31(2) 2_655 . . . ?
O6 Ba1 O6 S2 -156.3(16) 4_565 . . . ?
O6 Ba1 O6 S2 -93.5(19) 3_665 . . . ?
O2 Ba1 O6 S2 134.7(18) 3_665 . . . ?
O2 Ba1 O6 S2 66.9(17) 4_565 . . . ?
O2 Ba1 O6 S2 155.5(13) 2_655 . . . ?
O2 Ba1 O6 S2 21(2) . . . . ?
O1 C1 C2 C3 179.3(17) . . . . ?
C6 C1 C2 C3 1(3) . . . . ?
C1 C2 C3 C4 2(3) . . . . ?
C2 C3 C4 C5 -3(3) . . . . ?
C2 C3 C4 S1 -178.7(14) . . . . ?
O3 S1 C4 C5 148.1(14) . . . . ?
O2 S1 C4 C5 20.1(15) . . . . ?
C7 S1 C4 C5 -95.0(15) . . . . ?
O3 S1 C4 C3 -36.0(14) . . . . ?
O2 S1 C4 C3 -164.0(12) . . . . ?
C7 S1 C4 C3 81.0(13) . . . . ?
C3 C4 C5 C6 1(3) . . . . ?
S1 C4 C5 C6 176.2(15) . . . . ?
C4 C5 C6 C1 2(3) . . . . ?
O1 C1 C6 C5 178.5(18) . . . . ?
C2 C1 C6 C5 -3(3) . . . . ?
O3 S1 C7 C8 17.3(15) . . . . ?
O2 S1 C7 C8 149.6(13) . . . . ?
C4 S1 C7 C8 -98.4(14) . . . . ?
O3 S1 C7 C12 -158.7(14) . . . . ?
O2 S1 C7 C12 -26.4(16) . . . . ?
C4 S1 C7 C12 85.7(15) . . . . ?
C12 C7 C8 C9 -4(3) . . . . ?
S1 C7 C8 C9 179.8(16) . . . . ?
C7 C8 C9 C10 -2(3) . . . . ?
C8 C9 C10 O4 179(2) . . . . ?
C8 C9 C10 C11 5(3) . . . . ?
O4 C10 C11 C12 -175(2) . . . . ?
C9 C10 C11 C12 -1(3) . . . . ?
C10 C11 C12 C7 -5(3) . . . . ?
C8 C7 C12 C11 8(3) . . . . ?
S1 C7 C12 C11 -176.3(14) . . . . ?
O5 C13 C14 C15 174(2) . . . . ?
C18 C13 C14 C15 0.1(3) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C14 C15 C16 C17 0.4(6) . . . . ?
C14 C15 C16 S2 176.3(12) . . . . ?
O7 S2 C16 C15 162.6(10) . . . . ?
O6 S2 C16 C15 32.6(12) . . . . ?
C19 S2 C16 C15 -82.6(11) . . . . ?
O7 S2 C16 C17 -21.7(12) . . . . ?
O6 S2 C16 C17 -151.7(11) . . . . ?
C19 S2 C16 C17 93.1(12) . . . . ?
C15 C16 C17 C18 -0.7(9) . . . . ?
S2 C16 C17 C18 -176.5(13) . . . . ?
C16 C17 C18 C13 0.7(10) . . . . ?
O5 C13 C18 C17 -174.7(19) . . . . ?
C14 C13 C18 C17 -0.3(8) . . . . ?
O7 S2 C19 C24 -169.4(18) . . . . ?
O6 S2 C19 C24 -39(2) . . . . ?
C16 S2 C19 C24 76(2) . . . . ?
O7 S2 C19 C20 6.5(18) . . . . ?
O6 S2 C19 C20 137.2(15) . . . . ?
C16 S2 C19 C20 -108.1(16) . . . . ?
C24 C19 C20 C21 -4(3) . . . . ?
S2 C19 C20 C21 179.9(17) . . . . ?
C19 C20 C21 C22 0(3) . . . . ?
C20 C21 C22 O8 -178(2) . . . . ?
C20 C21 C22 C23 1(4) . . . . ?
C21 C22 C23 C24 2(3) . . . . ?
O8 C22 C23 C24 -179(2) . . . . ?
C20 C19 C24 C23 7(3) . . . . ?
S2 C19 C24 C23 -177.4(17) . . . . ?
C22 C23 C24 C19 -6(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1O O8 0.85 1.69 2.54(3) 173.3 1_565
O4 H4O O1 0.85 2.03 2.87(2) 177.5 2_755
O8 H8O O5 0.85 1.77 2.58(3) 158.0 8_554

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.709
_refine_diff_density_min         -2.694
_refine_diff_density_rms         0.192
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex13
_database_code_depnum_ccdc_archive 'CCDC 1866780'
_audit_update_record             
;
2018-09-10 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H26 Ba2 O11 S2'
_chemical_formula_sum            'C26 H26 Ba2 O11 S2'
_chemical_formula_weight         853.27

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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   20.2502(9)
_cell_length_b                   5.6487(2)
_cell_length_c                   26.7408(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.037(5)
_cell_angle_gamma                90.00
_cell_volume                     2854.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2467
_cell_measurement_theta_min      4.03
_cell_measurement_theta_max      29.37

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1656
_exptl_absorpt_coefficient_mu    2.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5765
_exptl_absorpt_correction_T_max  0.7005
_exptl_absorpt_process_details   
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5082
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.20
_diffrn_reflns_theta_max         27.56
_reflns_number_total             3293
_reflns_number_gt                2914
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_cell_refinement       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction        
;
CrysAlis Pro (Agilent, 2013)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'

_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)+(0.0285P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3293
_refine_ls_number_parameters     205
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0718
_refine_ls_wR_factor_gt          0.0683
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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
Ba1 Ba 0.004847(11) 0.69519(4) 0.329141(8) 0.01862(8) Uani 1 1 d . . .
S1 S 0.38310(5) 0.68241(18) 0.36347(4) 0.0203(2) Uani 1 1 d . A .
O1 O 0.07730(13) 0.8477(5) 0.26989(9) 0.0234(6) Uani 1 1 d . . .
O1W O 0.0000 0.2940(8) 0.2500 0.0387(11) Uani 1 2 d SD . .
O2 O 0.39882(14) 0.4658(5) 0.34114(10) 0.0325(7) Uani 1 1 d . . .
O3 O 0.42233(14) 0.8926(6) 0.35934(11) 0.0328(7) Uani 1 1 d . . .
O4 O 0.42601(16) 0.5311(5) 0.58947(10) 0.0344(7) Uani 1 1 d . . .
O5 O 0.1060(2) 0.3838(6) 0.38304(13) 0.0483(9) Uani 1 1 d D . .
C1 C 0.14641(19) 0.8147(7) 0.28820(13) 0.0191(8) Uani 1 1 d . . .
C2 C 0.1768(2) 0.6076(7) 0.27706(14) 0.0251(9) Uani 1 1 d . . .
H2A H 0.1476 0.4929 0.2551 0.030 Uiso 1 1 calc R . .
C3 C 0.24912(19) 0.5701(7) 0.29805(13) 0.0218(8) Uani 1 1 d . . .
H3A H 0.2682 0.4325 0.2897 0.026 Uiso 1 1 calc R . .
C4 C 0.29269(19) 0.7373(7) 0.33133(14) 0.0195(8) Uani 1 1 d . . .
C5 C 0.2644(2) 0.9475(8) 0.34187(16) 0.0328(10) Uani 1 1 d . . .
H5A H 0.2940 1.0634 0.3630 0.039 Uiso 1 1 calc R . .
C6 C 0.1924(2) 0.9830(8) 0.32081(16) 0.0295(9) Uani 1 1 d . . .
H6A H 0.1738 1.1230 0.3285 0.035 Uiso 1 1 calc R . .
C7 C 0.39679(19) 0.6413(7) 0.43072(14) 0.0210(8) Uani 1 1 d . . .
C8 C 0.4028(4) 0.4119(15) 0.4496(3) 0.0249(12) Uani 0.50 1 d P A 1
H8A H 0.3997 0.2847 0.4267 0.030 Uiso 0.50 1 calc PR A 1
C9 C 0.4136(4) 0.3751(15) 0.5026(3) 0.0256(13) Uani 0.50 1 d P A 1
H9A H 0.4192 0.2207 0.5155 0.031 Uiso 0.50 1 calc PR A 1
C11 C 0.4118(4) 0.7977(15) 0.5150(3) 0.0260(13) Uani 0.50 1 d P A 1
H11A H 0.4150 0.9306 0.5363 0.031 Uiso 0.50 1 calc PR A 1
C12 C 0.4025(4) 0.8306(15) 0.4615(3) 0.0242(13) Uani 0.50 1 d P A 1
H12A H 0.4004 0.9822 0.4474 0.029 Uiso 0.50 1 calc PR A 1
C8' C 0.3535(4) 0.4779(14) 0.4464(3) 0.0249(12) Uani 0.50 1 d P A 2
H8'A H 0.3184 0.3945 0.4201 0.030 Uiso 0.50 1 calc PR A 2
C9' C 0.3627(4) 0.4415(15) 0.4993(3) 0.0256(13) Uani 0.50 1 d P A 2
H9'A H 0.3337 0.3363 0.5086 0.031 Uiso 0.50 1 calc PR A 2
C11' C 0.4555(5) 0.7299(15) 0.5257(3) 0.0260(13) Uani 0.50 1 d P A 2
H11B H 0.4894 0.8155 0.5525 0.031 Uiso 0.50 1 calc PR A 2
C12' C 0.4457(4) 0.7724(14) 0.4731(3) 0.0242(13) Uani 0.50 1 d P A 2
H12B H 0.4721 0.8911 0.4650 0.029 Uiso 0.50 1 calc PR A 2
C10 C 0.4166(2) 0.5657(7) 0.53920(14) 0.0243(8) Uani 1 1 d . . .
C13 C 0.1789(3) 0.4474(12) 0.4149(2) 0.076(2) Uani 1 1 d . . .
H13A H 0.1933 0.5789 0.3984 0.115 Uiso 1 1 calc R . .
H13B H 0.2093 0.3147 0.4168 0.115 Uiso 1 1 calc R . .
H13C H 0.1820 0.4906 0.4504 0.115 Uiso 1 1 calc R . .
H1W H -0.034(2) 0.196(8) 0.239(3) 0.115 Uiso 1 1 d D . .
H5O H 0.093(4) 0.255(7) 0.394(3) 0.115 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O4 2.627(3) 7_566 ?
Ba1 O1 2.660(3) . ?
Ba1 O5 2.692(3) . ?
Ba1 O3 2.709(3) 3_445 ?
Ba1 O1 2.713(2) 2 ?
Ba1 O2 2.747(3) 3_455 ?
Ba1 O1W 3.078(3) . ?
S1 O2 1.446(3) . ?
S1 O3 1.454(3) . ?
S1 C7 1.734(4) . ?
S1 C4 1.748(4) . ?
O1 C1 1.319(4) . ?
O1 Ba1 2.713(2) 2 ?
O1W Ba1 3.078(3) 2 ?
O1W H1W 0.85(5) . ?
O2 Ba1 2.747(3) 3_545 ?
O3 Ba1 2.709(3) 3 ?
O4 C10 1.303(4) . ?
O4 Ba1 2.627(3) 7_566 ?
O5 C13 1.459(7) . ?
O5 H5O 0.85(5) . ?
C1 C6 1.396(5) . ?
C1 C2 1.403(5) . ?
C2 C3 1.384(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.378(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.390(5) . ?
C5 C6 1.377(5) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C12 1.329(9) . ?
C7 C8 1.380(9) . ?
C7 C12' 1.418(8) . ?
C7 C8' 1.435(9) . ?
C8 C9 1.372(10) . ?
C8 H8A 0.9300 . ?
C9 C10 1.441(9) . ?
C9 H9A 0.9300 . ?
C11 C12 1.387(11) . ?
C11 C10 1.450(9) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C8' C9' 1.373(10) . ?
C8' H8'A 0.9300 . ?
C9' C10 1.410(8) . ?
C9' H9'A 0.9300 . ?
C11' C10 1.347(9) . ?
C11' C12' 1.369(11) . ?
C11' H11B 0.9300 . ?
C12' H12B 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

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
O4 Ba1 O1 93.38(9) 7_566 . ?
O4 Ba1 O5 82.19(10) 7_566 . ?
O1 Ba1 O5 93.11(10) . . ?
O4 Ba1 O3 109.08(9) 7_566 3_445 ?
O1 Ba1 O3 155.97(9) . 3_445 ?
O5 Ba1 O3 81.96(10) . 3_445 ?
O4 Ba1 O1 125.43(9) 7_566 2 ?
O1 Ba1 O1 65.91(9) . 2 ?
O5 Ba1 O1 144.31(9) . 2 ?
O3 Ba1 O1 105.29(8) 3_445 2 ?
O4 Ba1 O2 77.42(9) 7_566 3_455 ?
O1 Ba1 O2 120.72(9) . 3_455 ?
O5 Ba1 O2 141.03(10) . 3_455 ?
O3 Ba1 O2 74.02(10) 3_445 3_455 ?
O1 Ba1 O2 72.92(8) 2 3_455 ?
O4 Ba1 O1W 151.52(7) 7_566 . ?
O1 Ba1 O1W 73.56(8) . . ?
O5 Ba1 O1W 73.58(9) . . ?
O3 Ba1 O1W 82.50(8) 3_445 . ?
O1 Ba1 O1W 72.87(8) 2 . ?
O2 Ba1 O1W 131.05(6) 3_455 . ?
O4 Ba1 Ba1 131.18(7) 7_566 2 ?
O1 Ba1 Ba1 39.62(5) . 2 ?
O5 Ba1 Ba1 107.05(8) . 2 ?
O3 Ba1 Ba1 119.59(6) 3_445 2 ?
O1 Ba1 Ba1 38.69(5) 2 2 ?
O2 Ba1 Ba1 111.41(6) 3_455 2 ?
O1W Ba1 Ba1 47.41(6) . 2 ?
O2 S1 O3 116.86(19) . . ?
O2 S1 C7 109.75(18) . . ?
O3 S1 C7 107.44(17) . . ?
O2 S1 C4 107.10(17) . . ?
O3 S1 C4 108.79(17) . . ?
C7 S1 C4 106.44(18) . . ?
C1 O1 Ba1 118.1(2) . . ?
C1 O1 Ba1 121.0(2) . 2 ?
Ba1 O1 Ba1 101.69(8) . 2 ?
Ba1 O1W Ba1 85.18(12) . 2 ?
Ba1 O1W H1W 123(5) . . ?
Ba1 O1W H1W 115(5) 2 . ?
S1 O2 Ba1 144.72(17) . 3_545 ?
S1 O3 Ba1 161.81(19) . 3 ?
C10 O4 Ba1 127.1(3) . 7_566 ?
C13 O5 Ba1 124.5(3) . . ?
C13 O5 H5O 112(5) . . ?
Ba1 O5 H5O 118(5) . . ?
O1 C1 C6 121.1(3) . . ?
O1 C1 C2 121.8(3) . . ?
C6 C1 C2 117.1(3) . . ?
C3 C2 C1 121.5(3) . . ?
C3 C2 H2A 119.2 . . ?
C1 C2 H2A 119.2 . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 S1 120.7(3) . . ?
C5 C4 S1 119.1(3) . . ?
C6 C5 C4 119.6(4) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 H5A 120.2 . . ?
C5 C6 C1 121.8(4) . . ?
C5 C6 H6A 119.1 . . ?
C1 C6 H6A 119.1 . . ?
C12 C7 C8 123.6(5) . . ?
C8 C7 C12' 104.7(5) . . ?
C12 C7 C8' 105.3(5) . . ?
C12' C7 C8' 115.3(5) . . ?
C12 C7 S1 118.7(4) . . ?
C8 C7 S1 117.7(4) . . ?
C12' C7 S1 124.4(4) . . ?
C8' C7 S1 120.1(4) . . ?
C9 C8 C7 118.7(7) . . ?
C9 C8 H8A 120.7 . . ?
C7 C8 H8A 120.7 . . ?
C8 C9 C10 122.8(7) . . ?
C8 C9 H9A 118.6 . . ?
C10 C9 H9A 118.6 . . ?
C12 C11 C10 123.0(7) . . ?
C12 C11 H11A 118.5 . . ?
C10 C11 H11A 118.5 . . ?
C7 C12 C11 118.7(7) . . ?
C7 C12 H12A 120.7 . . ?
C11 C12 H12A 120.7 . . ?
C9' C8' C7 121.7(6) . . ?
C9' C8' H8'A 119.1 . . ?
C7 C8' H8'A 119.1 . . ?
C8' C9' C10 119.2(7) . . ?
C8' C9' H9'A 120.4 . . ?
C10 C9' H9'A 120.4 . . ?
C10 C11' C12' 120.9(7) . . ?
C10 C11' H11B 119.6 . . ?
C12' C11' H11B 119.6 . . ?
C11' C12' C7 122.1(7) . . ?
C11' C12' H12B 119.0 . . ?
C7 C12' H12B 119.0 . . ?
O4 C10 C11' 119.8(5) . . ?
O4 C10 C9' 119.6(5) . . ?
C11' C10 C9' 120.5(5) . . ?
O4 C10 C9 122.9(4) . . ?
C11' C10 C9 102.6(5) . . ?
O4 C10 C11 123.9(5) . . ?
C9' C10 C11 101.6(5) . . ?
C9 C10 C11 113.1(5) . . ?
O5 C13 H13A 109.5 . . ?
O5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Ba1 O1 C1 60.7(3) 7_566 . . . ?
O5 Ba1 O1 C1 -21.7(3) . . . . ?
O3 Ba1 O1 C1 -98.9(3) 3_445 . . . ?
O1 Ba1 O1 C1 -171.8(2) 2 . . . ?
O2 Ba1 O1 C1 138.0(2) 3_455 . . . ?
O1W Ba1 O1 C1 -93.6(3) . . . . ?
Ba1 Ba1 O1 C1 -135.0(3) 2 . . . ?
O4 Ba1 O1 Ba1 -164.38(9) 7_566 . . 2 ?
O5 Ba1 O1 Ba1 113.27(10) . . . 2 ?
O3 Ba1 O1 Ba1 36.1(2) 3_445 . . 2 ?
O1 Ba1 O1 Ba1 -36.81(11) 2 . . 2 ?
O2 Ba1 O1 Ba1 -87.01(10) 3_455 . . 2 ?
O1W Ba1 O1 Ba1 41.39(7) . . . 2 ?
O4 Ba1 O1W Ba1 -100.44(17) 7_566 . . 2 ?
O1 Ba1 O1W Ba1 -34.94(5) . . . 2 ?
O5 Ba1 O1W Ba1 -133.32(9) . . . 2 ?
O3 Ba1 O1W Ba1 142.89(6) 3_445 . . 2 ?
O1 Ba1 O1W Ba1 34.30(6) 2 . . 2 ?
O2 Ba1 O1W Ba1 81.77(10) 3_455 . . 2 ?
O3 S1 O2 Ba1 40.0(3) . . . 3_545 ?
C7 S1 O2 Ba1 -82.6(3) . . . 3_545 ?
C4 S1 O2 Ba1 162.2(3) . . . 3_545 ?
O2 S1 O3 Ba1 14.7(6) . . . 3 ?
C7 S1 O3 Ba1 138.5(5) . . . 3 ?
C4 S1 O3 Ba1 -106.7(5) . . . 3 ?
O4 Ba1 O5 C13 -33.8(4) 7_566 . . . ?
O1 Ba1 O5 C13 59.2(4) . . . . ?
O3 Ba1 O5 C13 -144.5(4) 3_445 . . . ?
O1 Ba1 O5 C13 110.5(4) 2 . . . ?
O2 Ba1 O5 C13 -92.5(4) 3_455 . . . ?
O1W Ba1 O5 C13 131.0(4) . . . . ?
Ba1 Ba1 O5 C13 97.0(4) 2 . . . ?
Ba1 O1 C1 C6 -89.4(4) . . . . ?
Ba1 O1 C1 C6 144.6(3) 2 . . . ?
Ba1 O1 C1 C2 88.9(4) . . . . ?
Ba1 O1 C1 C2 -37.2(4) 2 . . . ?
O1 C1 C2 C3 -177.5(3) . . . . ?
C6 C1 C2 C3 0.8(6) . . . . ?
C1 C2 C3 C4 1.0(6) . . . . ?
C2 C3 C4 C5 -2.8(6) . . . . ?
C2 C3 C4 S1 173.9(3) . . . . ?
O2 S1 C4 C3 8.9(4) . . . . ?
O3 S1 C4 C3 136.1(3) . . . . ?
C7 S1 C4 C3 -108.4(3) . . . . ?
O2 S1 C4 C5 -174.3(3) . . . . ?
O3 S1 C4 C5 -47.2(4) . . . . ?
C7 S1 C4 C5 68.3(4) . . . . ?
C3 C4 C5 C6 2.9(6) . . . . ?
S1 C4 C5 C6 -173.9(3) . . . . ?
C4 C5 C6 C1 -1.0(7) . . . . ?
O1 C1 C6 C5 177.6(4) . . . . ?
C2 C1 C6 C5 -0.8(6) . . . . ?
O2 S1 C7 C12 163.4(5) . . . . ?
O3 S1 C7 C12 35.3(5) . . . . ?
C4 S1 C7 C12 -81.1(5) . . . . ?
O2 S1 C7 C8 -15.1(5) . . . . ?
O3 S1 C7 C8 -143.1(5) . . . . ?
C4 S1 C7 C8 100.5(5) . . . . ?
O2 S1 C7 C12' 119.9(5) . . . . ?
O3 S1 C7 C12' -8.1(5) . . . . ?
C4 S1 C7 C12' -124.5(5) . . . . ?
O2 S1 C7 C8' -64.9(5) . . . . ?
O3 S1 C7 C8' 167.1(5) . . . . ?
C4 S1 C7 C8' 50.7(5) . . . . ?
C12 C7 C8 C9 1.7(11) . . . . ?
C12' C7 C8 C9 37.2(9) . . . . ?
C8' C7 C8 C9 -74.2(9) . . . . ?
S1 C7 C8 C9 -179.9(6) . . . . ?
C7 C8 C9 C10 2.0(11) . . . . ?
C8 C7 C12 C11 -3.2(11) . . . . ?
C12' C7 C12 C11 -71.4(9) . . . . ?
C8' C7 C12 C11 40.5(9) . . . . ?
S1 C7 C12 C11 178.4(6) . . . . ?
C10 C11 C12 C7 1.0(12) . . . . ?
C12 C7 C8' C9' -42.5(9) . . . . ?
C8 C7 C8' C9' 80.6(9) . . . . ?
C12' C7 C8' C9' -4.1(10) . . . . ?
S1 C7 C8' C9' -179.7(6) . . . . ?
C7 C8' C9' C10 -0.8(12) . . . . ?
C10 C11' C12' C7 -2.5(13) . . . . ?
C12 C7 C12' C11' 87.8(11) . . . . ?
C8 C7 C12' C11' -39.1(10) . . . . ?
C8' C7 C12' C11' 5.8(10) . . . . ?
S1 C7 C12' C11' -178.8(6) . . . . ?
Ba1 O4 C10 C11' 13.8(7) 7_566 . . . ?
Ba1 O4 C10 C9' -162.2(4) 7_566 . . . ?
Ba1 O4 C10 C9 145.9(5) 7_566 . . . ?
Ba1 O4 C10 C11 -30.7(6) 7_566 . . . ?
C12' C11' C10 O4 -178.9(7) . . . . ?
C12' C11' C10 C9' -2.9(11) . . . . ?
C12' C11' C10 C9 40.8(9) . . . . ?
C12' C11' C10 C11 -70.7(10) . . . . ?
C8' C9' C10 O4 -179.5(6) . . . . ?
C8' C9' C10 C11' 4.5(11) . . . . ?
C8' C9' C10 C9 -71.4(9) . . . . ?
C8' C9' C10 C11 39.9(9) . . . . ?
C8 C9 C10 O4 179.2(6) . . . . ?
C8 C9 C10 C11' -42.1(9) . . . . ?
C8 C9 C10 C9' 79.0(9) . . . . ?
C8 C9 C10 C11 -3.8(10) . . . . ?
C12 C11 C10 O4 179.2(6) . . . . ?
C12 C11 C10 C11' 83.0(11) . . . . ?
C12 C11 C10 C9' -42.5(9) . . . . ?
C12 C11 C10 C9 2.3(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W O1 0.85(5) 2.13(3) 2.914(5) 153(6) 2_545
O5 H5O O4 0.85(5) 1.762(15) 2.607(5) 172(8) 7_556

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.888
_refine_diff_density_min         -1.362
_refine_diff_density_rms         0.128
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex12
_database_code_depnum_ccdc_archive 'CCDC 1866779'
_audit_update_record             
;
2018-09-10 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H12 O6 S Sr'
_chemical_formula_sum            'C12 H12 O6 S Sr'
_chemical_formula_weight         371.90

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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   5.6083(3)
_cell_length_b                   18.9927(13)
_cell_length_c                   13.8433(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.795(5)
_cell_angle_gamma                90.00
_cell_volume                     1471.32(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    783
_cell_measurement_theta_min      3.97
_cell_measurement_theta_max      28.58

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744
_exptl_absorpt_coefficient_mu    3.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4867
_exptl_absorpt_correction_T_max  0.5977
_exptl_absorpt_process_details   
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5215
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         27.56
_reflns_number_total             3371
_reflns_number_gt                1752
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_cell_refinement       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction        
;
CrysAlis Pro (Agilent, 2013)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'

_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)+(0.0414P)²+1.5323P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3371
_refine_ls_number_parameters     217
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1397
_refine_ls_wR_factor_gt          0.1136
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_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
Sr1 Sr 0.24720(14) 0.40953(3) -0.49799(5) 0.01684(16) Uani 1 1 d . . .
S1 S 0.2455(4) 0.23560(7) 0.00240(13) 0.0167(3) Uani 1 1 d . . .
O1 O 0.0370(8) 0.4105(3) -0.3412(3) 0.0228(13) Uani 1 1 d . A .
O1W O -0.1107(9) 0.4601(3) -0.5963(3) 0.0248(13) Uani 1 1 d D . .
H1W1 H -0.109(12) 0.492(2) -0.640(3) 0.037 Uiso 1 1 d D . .
H1W2 H -0.187(11) 0.425(2) -0.620(4) 0.037 Uiso 1 1 d D . .
O2W O 0.6096(8) 0.4603(4) -0.4026(3) 0.0270(14) Uani 1 1 d D . .
H2W1 H 0.729(8) 0.437(3) -0.379(4) 0.041 Uiso 1 1 d D . .
H2W2 H 0.552(11) 0.484(3) -0.357(3) 0.041 Uiso 1 1 d D . .
O2 O 0.0327(8) 0.1960(3) 0.0216(3) 0.0218(12) Uani 1 1 d . . .
O3 O 0.4560(8) 0.1945(3) -0.0170(3) 0.0294(15) Uani 1 1 d . . .
O4 O 0.4619(8) 0.4089(3) 0.3466(3) 0.0244(13) Uani 1 1 d . . .
C1 C 0.0818(12) 0.3737(4) -0.2617(5) 0.0167(17) Uani 1 1 d . . .
C2 C 0.317(2) 0.3636(10) -0.2212(9) 0.027(3) Uani 0.50 1 d P A 1
H2A H 0.4442 0.3854 -0.2489 0.032 Uiso 0.50 1 calc PR A 1
C2' C 0.239(2) 0.3140(10) -0.2649(10) 0.027(3) Uani 0.50 1 d P A 2
H2'A H 0.3066 0.3028 -0.3225 0.032 Uiso 0.50 1 calc PR A 2
C3 C 0.358(3) 0.3230(10) -0.1437(11) 0.032(3) Uani 0.50 1 d P A 1
H3A H 0.5150 0.3172 -0.1193 0.038 Uiso 0.50 1 calc PR A 1
C3' C 0.291(3) 0.2724(10) -0.1827(11) 0.032(3) Uani 0.50 1 d P A 2
H3'A H 0.3957 0.2345 -0.1846 0.038 Uiso 0.50 1 calc PR A 2
C4 C 0.1822(12) 0.2893(4) -0.0976(5) 0.0209(19) Uani 1 1 d . . .
C5 C -0.061(3) 0.2993(10) -0.1337(10) 0.029(3) Uani 0.50 1 d P A 1
H5A H -0.1844 0.2773 -0.1038 0.035 Uiso 0.50 1 calc PR A 1
C5' C 0.026(3) 0.3447(10) -0.0944(10) 0.029(3) Uani 0.50 1 d P A 2
H5'A H -0.0509 0.3538 -0.0382 0.035 Uiso 0.50 1 calc PR A 2
C6 C -0.110(3) 0.3423(10) -0.2139(11) 0.033(4) Uani 0.50 1 d P A 1
H6A H -0.2674 0.3506 -0.2364 0.039 Uiso 0.50 1 calc PR A 1
C6' C -0.017(3) 0.3872(11) -0.1762(11) 0.033(4) Uani 0.50 1 d P A 2
H6'A H -0.1157 0.4262 -0.1721 0.039 Uiso 0.50 1 calc PR A 2
C7 C 0.3108(11) 0.2891(4) 0.1017(4) 0.0166(17) Uani 1 1 d . . .
C8 C 0.555(2) 0.2975(8) 0.1381(10) 0.023(3) Uani 0.50 1 d P A 1
H8A H 0.6789 0.2757 0.1082 0.028 Uiso 0.50 1 calc PR A 1
C8' C 0.461(2) 0.3471(8) 0.0984(11) 0.023(3) Uani 0.50 1 d P A 2
H8'A H 0.5255 0.3588 0.0404 0.028 Uiso 0.50 1 calc PR A 2
C9 C 0.598(3) 0.3385(9) 0.2177(10) 0.026(3) Uani 0.50 1 d P A 1
H9A H 0.7561 0.3455 0.2405 0.031 Uiso 0.50 1 calc PR A 1
C9' C 0.519(2) 0.3893(9) 0.1823(10) 0.026(3) Uani 0.50 1 d P A 2
H9'A H 0.6210 0.4277 0.1798 0.031 Uiso 0.50 1 calc PR A 2
C10 C 0.4167(12) 0.3713(5) 0.2679(5) 0.022(2) Uani 1 1 d . . .
C11 C 0.190(3) 0.3624(9) 0.2294(11) 0.026(3) Uani 0.50 1 d P A 1
H11A H 0.0657 0.3844 0.2592 0.031 Uiso 0.50 1 calc PR A 1
C11' C 0.260(3) 0.3153(9) 0.2705(11) 0.026(3) Uani 0.50 1 d P A 2
H11B H 0.1901 0.3050 0.3278 0.031 Uiso 0.50 1 calc PR A 2
C12 C 0.132(2) 0.3207(9) 0.1452(9) 0.019(3) Uani 0.50 1 d P A 1
H12A H -0.0252 0.3156 0.1210 0.023 Uiso 0.50 1 calc PR A 1
C12' C 0.205(2) 0.2734(9) 0.1878(9) 0.019(3) Uani 0.50 1 d P A 2
H12B H 0.0995 0.2358 0.1906 0.023 Uiso 0.50 1 calc PR A 2


_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
Sr1 O4 2.534(4) 1_554 ?
Sr1 O1W 2.538(5) . ?
Sr1 O1 2.538(4) . ?
Sr1 O2W 2.540(5) . ?
Sr1 O3 2.566(6) 4_565 ?
Sr1 O2 2.569(5) 4_665 ?
Sr1 O1W 2.925(6) 3_564 ?
Sr1 O2W 2.966(6) 3_664 ?
Sr1 H1W2 2.88(6) . ?
Sr1 H2W2 2.88(6) . ?
S1 O2 1.450(5) . ?
S1 O3 1.455(5) . ?
S1 C7 1.729(7) . ?
S1 C4 1.738(7) . ?
O1 C1 1.314(8) . ?
O1W Sr1 2.925(6) 3_564 ?
O1W H1W1 0.85(7) . ?
O1W H1W2 0.85(7) . ?
O2W Sr1 2.966(6) 3_664 ?
O2W H2W1 0.85(7) . ?
O2W H2W2 0.85(7) . ?
O2 Sr1 2.569(5) 4_566 ?
O3 Sr1 2.566(6) 4_666 ?
O4 C10 1.312(9) . ?
O4 Sr1 2.534(4) 1_556 ?
C1 C6' 1.363(15) . ?
C1 C2 1.412(15) . ?
C1 C6 1.431(16) . ?
C1 C2' 1.438(18) . ?
C2 C3 1.33(2) . ?
C2 H2A 0.9300 . ?
C2' C3' 1.40(2) . ?
C2' H2'A 0.9300 . ?
C3 C4 1.366(17) . ?
C3 H3A 0.9300 . ?
C3' C4 1.399(14) . ?
C3' H3'A 0.9300 . ?
C4 C5' 1.371(18) . ?
C4 C5 1.433(16) . ?
C5 C6 1.39(2) . ?
C5 H5A 0.9300 . ?
C5' C6' 1.40(2) . ?
C5' H5'A 0.9300 . ?
C6 H6A 0.9300 . ?
C6' H6'A 0.9300 . ?
C7 C12 1.343(15) . ?
C7 C8' 1.390(16) . ?
C7 C12' 1.399(12) . ?
C7 C8 1.436(16) . ?
C8 C9 1.36(2) . ?
C8 H8A 0.9300 . ?
C8' C9' 1.43(2) . ?
C8' H8'A 0.9300 . ?
C9 C10 1.414(16) . ?
C9 H9A 0.9300 . ?
C9' C10 1.392(14) . ?
C9' H9'A 0.9300 . ?
C10 C11 1.359(17) . ?
C10 C11' 1.379(17) . ?
C11 C12 1.43(2) . ?
C11 H11A 0.9300 . ?
C11' C12' 1.41(2) . ?
C11' H11B 0.9300 . ?
C12 H12A 0.9300 . ?
C12' H12B 0.9300 . ?

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
O4 Sr1 O1W 87.12(16) 1_554 . ?
O4 Sr1 O1 179.31(19) 1_554 . ?
O1W Sr1 O1 93.44(15) . . ?
O4 Sr1 O2W 91.98(15) 1_554 . ?
O1W Sr1 O2W 135.43(13) . . ?
O1 Sr1 O2W 87.34(15) . . ?
O4 Sr1 O3 104.14(16) 1_554 4_565 ?
O1W Sr1 O3 76.17(17) . 4_565 ?
O1 Sr1 O3 76.39(16) . 4_565 ?
O2W Sr1 O3 145.87(18) . 4_565 ?
O4 Sr1 O2 75.98(16) 1_554 4_665 ?
O1W Sr1 O2 144.78(17) . 4_665 ?
O1 Sr1 O2 103.73(16) . 4_665 ?
O2W Sr1 O2 76.70(18) . 4_665 ?
O3 Sr1 O2 78.33(13) 4_565 4_665 ?
O4 Sr1 O1W 122.43(17) 1_554 3_564 ?
O1W Sr1 O1W 72.43(17) . 3_564 ?
O1 Sr1 O1W 57.44(16) . 3_564 ?
O2W Sr1 O1W 70.75(17) . 3_564 ?
O3 Sr1 O1W 120.94(15) 4_565 3_564 ?
O2 Sr1 O1W 142.51(15) 4_665 3_564 ?
O4 Sr1 O2W 56.75(17) 1_554 3_664 ?
O1W Sr1 O2W 70.41(15) . 3_664 ?
O1 Sr1 O2W 123.09(17) . 3_664 ?
O2W Sr1 O2W 72.11(17) . 3_664 ?
O3 Sr1 O2W 141.67(15) 4_565 3_664 ?
O2 Sr1 O2W 120.89(14) 4_665 3_664 ?
O1W Sr1 O2W 65.69(11) 3_564 3_664 ?
O4 Sr1 Sr1 109.06(14) 1_554 3_564 ?
O1W Sr1 Sr1 39.18(13) . 3_564 ?
O1 Sr1 Sr1 71.21(13) . 3_564 ?
O2W Sr1 Sr1 101.02(14) . 3_564 ?
O3 Sr1 Sr1 101.73(13) 4_565 3_564 ?
O2 Sr1 Sr1 174.66(10) 4_665 3_564 ?
O1W Sr1 Sr1 33.25(10) 3_564 3_564 ?
O2W Sr1 Sr1 62.25(9) 3_664 3_564 ?
O4 Sr1 Sr1 69.81(13) 1_554 3_664 ?
O1W Sr1 Sr1 100.53(12) . 3_664 ?
O1 Sr1 Sr1 109.68(13) . 3_664 ?
O2W Sr1 Sr1 39.28(13) . 3_664 ?
O3 Sr1 Sr1 173.42(11) 4_565 3_664 ?
O2 Sr1 Sr1 102.15(12) 4_665 3_664 ?
O1W Sr1 Sr1 62.50(9) 3_564 3_664 ?
O2W Sr1 Sr1 32.83(10) 3_664 3_664 ?
Sr1 Sr1 Sr1 78.414(18) 3_564 3_664 ?
O4 Sr1 H1W2 86.3(12) 1_554 . ?
O1W Sr1 H1W2 16.6(7) . . ?
O1 Sr1 H1W2 94.4(12) . . ?
O2W Sr1 H1W2 151.9(7) . . ?
O3 Sr1 H1W2 60.6(7) 4_565 . ?
O2 Sr1 H1W2 129.4(9) 4_665 . ?
O1W Sr1 H1W2 86.6(10) 3_564 . ?
O2W Sr1 H1W2 83.7(8) 3_664 . ?
Sr1 Sr1 H1W2 53.8(9) 3_564 . ?
Sr1 Sr1 H1W2 115.5(8) 3_664 . ?
O4 Sr1 H2W2 106.4(10) 1_554 . ?
O1W Sr1 H2W2 126.2(10) . . ?
O1 Sr1 H2W2 72.9(10) . . ?
O2W Sr1 H2W2 16.6(7) . . ?
O3 Sr1 H2W2 142.5(14) 4_565 . ?
O2 Sr1 H2W2 88.5(9) 4_665 . ?
O1W Sr1 H2W2 56.1(8) 3_564 . ?
O2W Sr1 H2W2 74.8(14) 3_664 . ?
Sr1 Sr1 H2W2 88.3(9) 3_564 . ?
Sr1 Sr1 H2W2 43.9(13) 3_664 . ?
H1W2 Sr1 H2W2 142.0(12) . . ?
O2 S1 O3 116.3(2) . . ?
O2 S1 C7 107.0(3) . . ?
O3 S1 C7 109.3(3) . . ?
O2 S1 C4 108.8(3) . . ?
O3 S1 C4 107.1(3) . . ?
C7 S1 C4 108.1(3) . . ?
C1 O1 Sr1 129.6(4) . . ?
Sr1 O1W Sr1 107.57(17) . 3_564 ?
Sr1 O1W H1W1 127(4) . . ?
Sr1 O1W H1W1 74(5) 3_564 . ?
Sr1 O1W H1W2 105(5) . . ?
Sr1 O1W H1W2 135(5) 3_564 . ?
H1W1 O1W H1W2 108.9(18) . . ?
Sr1 O2W Sr1 107.89(17) . 3_664 ?
Sr1 O2W H2W1 125(5) . . ?
Sr1 O2W H2W1 113(5) 3_664 . ?
Sr1 O2W H2W2 105(5) . . ?
Sr1 O2W H2W2 92(5) 3_664 . ?
H2W1 O2W H2W2 108.8(18) . . ?
S1 O2 Sr1 154.2(3) . 4_566 ?
S1 O3 Sr1 155.9(3) . 4_666 ?
C10 O4 Sr1 129.1(4) . 1_556 ?
O1 C1 C6' 124.1(9) . . ?
O1 C1 C2 121.8(7) . . ?
C6' C1 C2 95.9(9) . . ?
O1 C1 C6 120.1(9) . . ?
C6' C1 C6 46.9(10) . . ?
C2 C1 C6 118.1(10) . . ?
O1 C1 C2' 118.5(7) . . ?
C6' C1 C2' 117.4(10) . . ?
C2 C1 C2' 49.2(9) . . ?
C6 C1 C2' 99.6(10) . . ?
C3 C2 C1 120.4(13) . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
C3' C2' C1 121.0(12) . . ?
C3' C2' H2'A 119.5 . . ?
C1 C2' H2'A 119.5 . . ?
C2 C3 C4 123.9(15) . . ?
C2 C3 H3A 118.0 . . ?
C4 C3 H3A 118.0 . . ?
C4 C3' C2' 118.4(15) . . ?
C4 C3' H3'A 120.8 . . ?
C2' C3' H3'A 120.8 . . ?
C3 C4 C5' 97.9(12) . . ?
C3 C4 C3' 49.2(9) . . ?
C5' C4 C3' 121.3(11) . . ?
C3 C4 C5 118.2(11) . . ?
C5' C4 C5 46.7(9) . . ?
C3' C4 C5 101.3(9) . . ?
C3 C4 S1 122.1(9) . . ?
C5' C4 S1 121.4(7) . . ?
C3' C4 S1 117.3(9) . . ?
C5 C4 S1 119.7(8) . . ?
C6 C5 C4 119.4(13) . . ?
C6 C5 H5A 120.3 . . ?
C4 C5 H5A 120.3 . . ?
C4 C5' C6' 119.4(13) . . ?
C4 C5' H5'A 120.3 . . ?
C6' C5' H5'A 120.3 . . ?
C5 C6 C1 119.9(13) . . ?
C5 C6 H6A 120.0 . . ?
C1 C6 H6A 120.0 . . ?
C1 C6' C5' 122.4(15) . . ?
C1 C6' H6'A 118.8 . . ?
C5' C6' H6'A 118.8 . . ?
C12 C7 C8' 97.5(10) . . ?
C12 C7 C12' 48.8(8) . . ?
C8' C7 C12' 119.2(10) . . ?
C12 C7 C8 120.9(9) . . ?
C8' C7 C8 50.0(9) . . ?
C12' C7 C8 99.9(8) . . ?
C12 C7 S1 119.6(7) . . ?
C8' C7 S1 122.5(7) . . ?
C12' C7 S1 118.3(8) . . ?
C8 C7 S1 119.5(7) . . ?
C9 C8 C7 117.6(11) . . ?
C9 C8 H8A 121.2 . . ?
C7 C8 H8A 121.2 . . ?
C7 C8' C9' 121.6(12) . . ?
C7 C8' H8'A 119.2 . . ?
C9' C8' H8'A 119.2 . . ?
C8 C9 C10 123.8(13) . . ?
C8 C9 H9A 118.1 . . ?
C10 C9 H9A 118.1 . . ?
C10 C9' C8' 118.0(13) . . ?
C10 C9' H9'A 121.0 . . ?
C8' C9' H9'A 121.0 . . ?
O4 C10 C11 121.2(8) . . ?
O4 C10 C11' 119.0(8) . . ?
C11 C10 C11' 48.2(9) . . ?
O4 C10 C9' 120.3(9) . . ?
C11 C10 C9' 97.1(9) . . ?
C11' C10 C9' 120.6(11) . . ?
O4 C10 C9 122.8(9) . . ?
C11 C10 C9 116.0(10) . . ?
C11' C10 C9 98.8(10) . . ?
C9' C10 C9 48.7(9) . . ?
C10 C11 C12 122.9(12) . . ?
C10 C11 H11A 118.5 . . ?
C12 C11 H11A 118.5 . . ?
C10 C11' C12' 121.3(12) . . ?
C10 C11' H11B 119.4 . . ?
C12' C11' H11B 119.4 . . ?
C7 C12 C11 118.8(12) . . ?
C7 C12 H12A 120.6 . . ?
C11 C12 H12A 120.6 . . ?
C11' C12' C7 119.3(12) . . ?
C11' C12' H12B 120.4 . . ?
C7 C12' H12B 120.4 . . ?

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
O1W Sr1 O1 C1 158.0(6) . . . . ?
O2W Sr1 O1 C1 -66.6(6) . . . . ?
O3 Sr1 O1 C1 83.2(6) 4_565 . . . ?
O2 Sr1 O1 C1 9.0(6) 4_665 . . . ?
O1W Sr1 O1 C1 -135.4(6) 3_564 . . . ?
O2W Sr1 O1 C1 -133.2(6) 3_664 . . . ?
Sr1 Sr1 O1 C1 -169.2(6) 3_564 . . . ?
Sr1 Sr1 O1 C1 -99.5(6) 3_664 . . . ?
O4 Sr1 O1W Sr1 -125.39(19) 1_554 . . 3_564 ?
O1 Sr1 O1W Sr1 54.22(19) . . . 3_564 ?
O2W Sr1 O1W Sr1 -35.5(3) . . . 3_564 ?
O3 Sr1 O1W Sr1 129.30(18) 4_565 . . 3_564 ?
O2 Sr1 O1W Sr1 174.07(18) 4_665 . . 3_564 ?
O1W Sr1 O1W Sr1 0.0 3_564 . . 3_564 ?
O2W Sr1 O1W Sr1 -69.78(14) 3_664 . . 3_564 ?
Sr1 Sr1 O1W Sr1 -56.53(14) 3_664 . . 3_564 ?
O4 Sr1 O2W Sr1 54.01(19) 1_554 . . 3_664 ?
O1W Sr1 O2W Sr1 -33.9(3) . . . 3_664 ?
O1 Sr1 O2W Sr1 -126.11(19) . . . 3_664 ?
O3 Sr1 O2W Sr1 173.1(2) 4_565 . . 3_664 ?
O2 Sr1 O2W Sr1 129.10(17) 4_665 . . 3_664 ?
O1W Sr1 O2W Sr1 -69.79(14) 3_564 . . 3_664 ?
O2W Sr1 O2W Sr1 0.0 3_664 . . 3_664 ?
Sr1 Sr1 O2W Sr1 -55.84(14) 3_564 . . 3_664 ?
O3 S1 O2 Sr1 -32.3(9) . . . 4_566 ?
C7 S1 O2 Sr1 -154.8(7) . . . 4_566 ?
C4 S1 O2 Sr1 88.7(7) . . . 4_566 ?
O2 S1 O3 Sr1 -35.7(10) . . . 4_666 ?
C7 S1 O3 Sr1 85.5(8) . . . 4_666 ?
C4 S1 O3 Sr1 -157.7(7) . . . 4_666 ?
Sr1 O1 C1 C6' 168.2(9) . . . . ?
Sr1 O1 C1 C2 43.8(13) . . . . ?
Sr1 O1 C1 C6 -136.0(10) . . . . ?
Sr1 O1 C1 C2' -13.7(12) . . . . ?
O1 C1 C2 C3 -176.5(14) . . . . ?
C6' C1 C2 C3 46.9(19) . . . . ?
C6 C1 C2 C3 3(2) . . . . ?
C2' C1 C2 C3 -74.5(18) . . . . ?
O1 C1 C2' C3' -179.4(12) . . . . ?
C6' C1 C2' C3' -1(2) . . . . ?
C2 C1 C2' C3' 71.7(15) . . . . ?
C6 C1 C2' C3' -47.3(17) . . . . ?
C1 C2 C3 C4 -1(3) . . . . ?
C1 C2' C3' C4 2(2) . . . . ?
C2 C3 C4 C5' -46(2) . . . . ?
C2 C3 C4 C3' 79(2) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C2 C3 C4 S1 178.9(14) . . . . ?
C2' C3' C4 C3 -71.2(18) . . . . ?
C2' C3' C4 C5' 1(2) . . . . ?
C2' C3' C4 C5 46.5(17) . . . . ?
C2' C3' C4 S1 178.6(11) . . . . ?
O2 S1 C4 C3 -167.8(10) . . . . ?
O3 S1 C4 C3 -41.2(11) . . . . ?
C7 S1 C4 C3 76.3(11) . . . . ?
O2 S1 C4 C5' 67.2(10) . . . . ?
O3 S1 C4 C5' -166.2(10) . . . . ?
C7 S1 C4 C5' -48.7(11) . . . . ?
O2 S1 C4 C3' -110.7(9) . . . . ?
O3 S1 C4 C3' 15.8(9) . . . . ?
C7 S1 C4 C3' 133.4(9) . . . . ?
O2 S1 C4 C5 12.4(10) . . . . ?
O3 S1 C4 C5 139.0(9) . . . . ?
C7 S1 C4 C5 -103.5(10) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C5' C4 C5 C6 73.4(19) . . . . ?
C3' C4 C5 C6 -49.2(18) . . . . ?
S1 C4 C5 C6 -179.9(13) . . . . ?
C3 C4 C5' C6' 43.5(18) . . . . ?
C3' C4 C5' C6' -3(2) . . . . ?
C5 C4 C5' C6' -78.2(16) . . . . ?
S1 C4 C5' C6' 179.0(12) . . . . ?
C4 C5 C6 C1 2(2) . . . . ?
O1 C1 C6 C5 175.6(13) . . . . ?
C6' C1 C6 C5 -74.3(18) . . . . ?
C2 C1 C6 C5 -4(2) . . . . ?
C2' C1 C6 C5 44.4(19) . . . . ?
O1 C1 C6' C5' 176.7(13) . . . . ?
C2 C1 C6' C5' -48.2(18) . . . . ?
C6 C1 C6' C5' 75(2) . . . . ?
C2' C1 C6' C5' -1(2) . . . . ?
C4 C5' C6' C1 4(2) . . . . ?
O2 S1 C7 C12 -39.4(9) . . . . ?
O3 S1 C7 C12 -166.2(9) . . . . ?
C4 S1 C7 C12 77.6(9) . . . . ?
O2 S1 C7 C8' -162.2(9) . . . . ?
O3 S1 C7 C8' 71.0(10) . . . . ?
C4 S1 C7 C8' -45.1(10) . . . . ?
O2 S1 C7 C12' 16.9(8) . . . . ?
O3 S1 C7 C12' -109.8(8) . . . . ?
C4 S1 C7 C12' 134.0(8) . . . . ?
O2 S1 C7 C8 138.8(8) . . . . ?
O3 S1 C7 C8 12.1(9) . . . . ?
C4 S1 C7 C8 -104.1(9) . . . . ?
C12 C7 C8 C9 -0.1(19) . . . . ?
C8' C7 C8 C9 72.3(15) . . . . ?
C12' C7 C8 C9 -47.7(16) . . . . ?
S1 C7 C8 C9 -178.3(11) . . . . ?
C12 C7 C8' C9' 49.5(16) . . . . ?
C12' C7 C8' C9' 2.9(19) . . . . ?
C8 C7 C8' C9' -74.9(15) . . . . ?
S1 C7 C8' C9' -178.0(10) . . . . ?
C7 C8 C9 C10 2(2) . . . . ?
C7 C8' C9' C10 -1(2) . . . . ?
Sr1 O4 C10 C11 43.9(13) 1_556 . . . ?
Sr1 O4 C10 C11' -12.4(13) 1_556 . . . ?
Sr1 O4 C10 C9' 165.3(8) 1_556 . . . ?
Sr1 O4 C10 C9 -136.8(9) 1_556 . . . ?
C8' C9' C10 O4 -179.2(11) . . . . ?
C8' C9' C10 C11 -46.6(15) . . . . ?
C8' C9' C10 C11' -1.6(19) . . . . ?
C8' C9' C10 C9 72.0(16) . . . . ?
C8 C9 C10 O4 177.7(13) . . . . ?
C8 C9 C10 C11 -3(2) . . . . ?
C8 C9 C10 C11' 44.6(18) . . . . ?
C8 C9 C10 C9' -78.8(17) . . . . ?
O4 C10 C11 C12 -178.6(12) . . . . ?
C11' C10 C11 C12 -75.9(17) . . . . ?
C9' C10 C11 C12 49.3(17) . . . . ?
C9 C10 C11 C12 2(2) . . . . ?
O4 C10 C11' C12' 179.8(11) . . . . ?
C11 C10 C11' C12' 72.4(16) . . . . ?
C9' C10 C11' C12' 2(2) . . . . ?
C9 C10 C11' C12' -44.8(17) . . . . ?
C8' C7 C12 C11 -48.2(16) . . . . ?
C12' C7 C12 C11 74.4(14) . . . . ?
C8 C7 C12 C11 -0.8(19) . . . . ?
S1 C7 C12 C11 177.5(11) . . . . ?
C10 C11 C12 C7 0(2) . . . . ?
C10 C11' C12' C7 0(2) . . . . ?
C12 C7 C12' C11' -75.5(16) . . . . ?
C8' C7 C12' C11' -2.4(18) . . . . ?
C8 C7 C12' C11' 47.1(15) . . . . ?
S1 C7 C12' C11' 178.5(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W1 O1 0.85(7) 1.92(4) 2.647(8) 143(6) 3_564
O1W H1W2 O4 0.85(7) 2.02(5) 2.658(7) 132(6) 1_454
O2W H2W1 O1 0.85(7) 1.84(3) 2.663(7) 162(7) 1_655
O2W H2W2 O4 0.85(7) 2.04(6) 2.641(9) 127(6) 3_665

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.117
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex8
_database_code_depnum_ccdc_archive 'CCDC 1866775'
_audit_update_record             
;
2018-09-10 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H76 O32 S8 Sr2'
_chemical_formula_sum            'C96 H76 O32 S8 Sr2'
_chemical_formula_weight         2173.29
_chemical_absolute_configuration rm

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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4'
_symmetry_space_group_name_Hall  'I 4'

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

_cell_length_a                   16.9794(8)
_cell_length_b                   16.9794(8)
_cell_length_c                   15.8150(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4559.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1205
_cell_measurement_theta_min      3.34
_cell_measurement_theta_max      27.59

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2224
_exptl_absorpt_coefficient_mu    1.441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7422
_exptl_absorpt_correction_T_max  0.8022
_exptl_absorpt_process_details   
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4464
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_sigmaI/netI    0.1074
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.39
_diffrn_reflns_theta_max         27.56
_reflns_number_total             3262
_reflns_number_gt                2332
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_cell_refinement       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction        
;
CrysAlis Pro (Agilent, 2013)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'

_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)+(0.0882P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.034(15)
_refine_ls_number_reflns         3262
_refine_ls_number_parameters     313
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1708
_refine_ls_wR_factor_gt          0.1501
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.000
_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
Sr1 Sr 0.0000 0.0000 -0.25365(11) 0.0242(4) Uani 1 4 d S . .
Sr2 Sr 0.0000 0.0000 0.08582(10) 0.0224(4) Uani 1 4 d S . .
S1 S -0.13183(10) -0.10318(10) -0.09346(19) 0.0247(5) Uani 1 1 d . . .
S2 S 0.12121(13) 0.16123(13) 0.21162(16) 0.0284(5) Uani 1 1 d . . .
O1 O -0.4724(4) -0.0924(4) -0.0457(5) 0.0452(19) Uani 1 1 d . . .
H1O H -0.4843 -0.1139 0.0012 0.068 Uiso 1 1 d R . .
O2 O -0.1121(4) -0.0550(3) -0.1665(5) 0.0349(17) Uani 1 1 d . . .
O3 O -0.0908(4) -0.0887(3) -0.0168(5) 0.0311(16) Uani 1 1 d . . .
O4 O -0.1030(5) -0.4340(4) -0.1905(6) 0.060(2) Uani 1 1 d . . .
H4O H -0.0999 -0.4636 -0.1472 0.091 Uiso 1 1 d R . .
O5 O 0.1563(4) 0.4866(4) 0.0953(5) 0.0491(19) Uani 1 1 d . . .
O6 O 0.0533(4) 0.1227(4) 0.1742(5) 0.0394(17) Uani 1 1 d . . .
O7 O 0.1952(4) 0.1230(4) 0.2026(5) 0.0355(16) Uani 1 1 d . . .
O8 O 0.0670(6) 0.2256(6) 0.5717(5) 0.071(3) Uani 1 1 d . . .
H8O H 0.0392 0.2669 0.5776 0.106 Uiso 1 1 d R . .
C1 C -0.3927(5) -0.0931(5) -0.0551(7) 0.029(2) Uani 1 1 d . . .
C2 C -0.3429(5) -0.0993(6) 0.0154(6) 0.031(2) Uani 1 1 d . . .
H2 H -0.3639 -0.1032 0.0695 0.037 Uiso 1 1 calc R . .
C3 C -0.2628(5) -0.0995(6) 0.0034(7) 0.030(2) Uani 1 1 d . . .
H3 H -0.2290 -0.1031 0.0495 0.036 Uiso 1 1 calc R . .
C4 C -0.2335(4) -0.0945(4) -0.0766(7) 0.0219(19) Uani 1 1 d . . .
C5 C -0.2821(6) -0.0883(6) -0.1457(7) 0.036(2) Uani 1 1 d . . .
H5 H -0.2606 -0.0853 -0.1997 0.044 Uiso 1 1 calc R . .
C6 C -0.3624(6) -0.0866(6) -0.1351(7) 0.034(2) Uani 1 1 d . . .
H6 H -0.3957 -0.0812 -0.1815 0.041 Uiso 1 1 calc R . .
C7 C -0.1179(5) -0.2015(5) -0.1222(7) 0.027(2) Uani 1 1 d . . .
C8 C -0.1133(5) -0.2572(5) -0.0600(6) 0.032(2) Uani 1 1 d . . .
H8 H -0.1137 -0.2420 -0.0035 0.038 Uiso 1 1 calc R . .
C9 C -0.1080(6) -0.3372(5) -0.0812(9) 0.039(2) Uani 1 1 d . . .
H9 H -0.1046 -0.3751 -0.0390 0.047 Uiso 1 1 calc R . .
C10 C -0.1078(6) -0.3592(5) -0.1658(7) 0.036(2) Uani 1 1 d . . .
C11 C -0.1122(6) -0.3018(6) -0.2300(7) 0.037(2) Uani 1 1 d . . .
H11 H -0.1119 -0.3164 -0.2867 0.044 Uiso 1 1 calc R . .
C12 C -0.1171(6) -0.2237(6) -0.2071(7) 0.035(2) Uani 1 1 d . . .
H12 H -0.1198 -0.1852 -0.2489 0.042 Uiso 1 1 calc R . .
C13 C 0.1478(6) 0.4125(5) 0.1208(7) 0.035(2) Uani 1 1 d . . .
C14 C 0.0741(6) 0.3802(6) 0.1395(8) 0.042(3) Uani 1 1 d . . .
H14 H 0.0298 0.4122 0.1346 0.051 Uiso 1 1 calc R . .
C15 C 0.0643(6) 0.3061(5) 0.1638(7) 0.035(2) Uani 1 1 d . . .
H15 H 0.0141 0.2869 0.1748 0.042 Uiso 1 1 calc R . .
C16 C 0.1297(5) 0.2568(5) 0.1728(7) 0.029(2) Uani 1 1 d . . .
C17 C 0.2055(5) 0.2872(5) 0.1553(7) 0.031(2) Uani 1 1 d . . .
H17 H 0.2501 0.2561 0.1623 0.038 Uiso 1 1 calc R . .
C18 C 0.2116(6) 0.3626(6) 0.1283(8) 0.042(3) Uani 1 1 d . . .
H18 H 0.2612 0.3816 0.1141 0.051 Uiso 1 1 calc R . .
C19 C 0.1023(5) 0.1760(5) 0.3206(6) 0.030(2) Uani 1 1 d . . .
C20 C 0.1655(6) 0.1850(6) 0.3747(7) 0.037(3) Uani 1 1 d . . .
H20 H 0.2168 0.1800 0.3546 0.044 Uiso 1 1 calc R . .
C21 C 0.1519(7) 0.2014(7) 0.4580(8) 0.044(3) Uani 1 1 d . . .
H21 H 0.1946 0.2056 0.4947 0.052 Uiso 1 1 calc R . .
C22 C 0.0785(7) 0.2115(7) 0.4887(8) 0.047(3) Uani 1 1 d . . .
C23 C 0.0160(7) 0.2054(8) 0.4316(10) 0.068(4) Uani 1 1 d . . .
H23 H -0.0352 0.2138 0.4505 0.081 Uiso 1 1 calc R . .
C24 C 0.0289(6) 0.1872(8) 0.3483(7) 0.048(3) Uani 1 1 d . . .
H24 H -0.0133 0.1827 0.3112 0.057 Uiso 1 1 calc R . .


_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
Sr1 O2 2.529(6) 4 ?
Sr1 O2 2.529(6) 3 ?
Sr1 O2 2.529(6) . ?
Sr1 O2 2.529(6) 2 ?
Sr2 O6 2.667(7) . ?
Sr2 O6 2.667(7) 2 ?
Sr2 O6 2.667(7) 3 ?
Sr2 O6 2.667(7) 4 ?
Sr2 O3 2.698(6) . ?
Sr2 O3 2.698(6) 4 ?
Sr2 O3 2.698(6) 3 ?
Sr2 O3 2.698(6) 2 ?
S1 O3 1.419(7) . ?
S1 O2 1.455(7) . ?
S1 C7 1.746(9) . ?
S1 C4 1.754(7) . ?
S2 O7 1.422(6) . ?
S2 O6 1.452(7) . ?
S2 C16 1.741(9) . ?
S2 C19 1.771(11) . ?
O1 C1 1.361(11) . ?
O1 H1O 0.8501 . ?
O4 C10 1.331(11) . ?
O4 H4O 0.8500 . ?
O5 C13 1.328(11) . ?
O8 C22 1.349(14) . ?
O8 H8O 0.8500 . ?
C1 C6 1.370(14) . ?
C1 C2 1.404(14) . ?
C2 C3 1.372(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.362(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(14) . ?
C5 C6 1.374(13) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.367(13) . ?
C7 C12 1.395(14) . ?
C8 C9 1.401(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.389(17) . ?
C9 H9 0.9300 . ?
C10 C11 1.410(14) . ?
C11 C12 1.378(13) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.381(13) . ?
C13 C14 1.399(14) . ?
C14 C15 1.326(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.398(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.413(12) . ?
C17 C18 1.353(13) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.334(14) . ?
C19 C20 1.381(14) . ?
C20 C21 1.367(15) . ?
C20 H20 0.9300 . ?
C21 C22 1.349(16) . ?
C21 H21 0.9300 . ?
C22 C23 1.396(17) . ?
C23 C24 1.371(19) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?

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 Sr1 O2 72.73(18) 4 3 ?
O2 Sr1 O2 72.73(18) 4 . ?
O2 Sr1 O2 114.0(4) 3 . ?
O2 Sr1 O2 114.0(4) 4 2 ?
O2 Sr1 O2 72.73(18) 3 2 ?
O2 Sr1 O2 72.73(18) . 2 ?
O6 Sr2 O6 74.05(15) . 2 ?
O6 Sr2 O6 116.8(3) . 3 ?
O6 Sr2 O6 74.05(15) 2 3 ?
O6 Sr2 O6 74.05(15) . 4 ?
O6 Sr2 O6 116.8(3) 2 4 ?
O6 Sr2 O6 74.05(15) 3 4 ?
O6 Sr2 O3 160.94(19) . . ?
O6 Sr2 O3 93.4(2) 2 . ?
O6 Sr2 O3 71.7(2) 3 . ?
O6 Sr2 O3 124.92(19) 4 . ?
O6 Sr2 O3 93.4(2) . 4 ?
O6 Sr2 O3 71.7(2) 2 4 ?
O6 Sr2 O3 124.92(19) 3 4 ?
O6 Sr2 O3 160.94(19) 4 4 ?
O3 Sr2 O3 68.77(16) . 4 ?
O6 Sr2 O3 71.7(2) . 3 ?
O6 Sr2 O3 124.92(19) 2 3 ?
O6 Sr2 O3 160.94(19) 3 3 ?
O6 Sr2 O3 93.4(2) 4 3 ?
O3 Sr2 O3 106.0(3) . 3 ?
O3 Sr2 O3 68.77(16) 4 3 ?
O6 Sr2 O3 124.92(19) . 2 ?
O6 Sr2 O3 160.94(19) 2 2 ?
O6 Sr2 O3 93.4(2) 3 2 ?
O6 Sr2 O3 71.7(2) 4 2 ?
O3 Sr2 O3 68.77(16) . 2 ?
O3 Sr2 O3 106.0(3) 4 2 ?
O3 Sr2 O3 68.77(16) 3 2 ?
O3 S1 O2 117.9(4) . . ?
O3 S1 C7 108.7(4) . . ?
O2 S1 C7 107.4(5) . . ?
O3 S1 C4 109.8(5) . . ?
O2 S1 C4 107.5(4) . . ?
C7 S1 C4 104.7(4) . . ?
O7 S2 O6 117.1(4) . . ?
O7 S2 C16 108.5(4) . . ?
O6 S2 C16 110.0(5) . . ?
O7 S2 C19 108.8(5) . . ?
O6 S2 C19 108.4(4) . . ?
C16 S2 C19 103.1(5) . . ?
C1 O1 H1O 109.2 . . ?
S1 O2 Sr1 144.5(4) . . ?
S1 O3 Sr2 153.0(4) . . ?
C10 O4 H4O 109.4 . . ?
S2 O6 Sr2 146.6(4) . . ?
C22 O8 H8O 109.6 . . ?
O1 C1 C6 118.3(9) . . ?
O1 C1 C2 120.8(9) . . ?
C6 C1 C2 120.9(8) . . ?
C3 C2 C1 119.2(9) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C4 C3 C2 119.3(9) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 121.7(8) . . ?
C3 C4 S1 119.7(7) . . ?
C5 C4 S1 118.4(8) . . ?
C4 C5 C6 120.0(10) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 118.9(10) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C8 C7 C12 120.4(8) . . ?
C8 C7 S1 118.8(8) . . ?
C12 C7 S1 120.6(8) . . ?
C7 C8 C9 120.1(10) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 119.5(10) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
O4 C10 C9 122.7(10) . . ?
O4 C10 C11 116.9(10) . . ?
C9 C10 C11 120.5(8) . . ?
C12 C11 C10 118.7(9) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C11 C12 C7 120.9(9) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
O5 C13 C18 121.5(9) . . ?
O5 C13 C14 122.2(9) . . ?
C18 C13 C14 116.3(9) . . ?
C15 C14 C13 123.0(9) . . ?
C15 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C14 C15 C16 119.9(9) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 119.0(8) . . ?
C15 C16 S2 121.9(7) . . ?
C17 C16 S2 119.0(7) . . ?
C18 C17 C16 118.5(9) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C17 C18 C13 123.2(10) . . ?
C17 C18 H18 118.4 . . ?
C13 C18 H18 118.4 . . ?
C24 C19 C20 120.5(10) . . ?
C24 C19 S2 120.6(8) . . ?
C20 C19 S2 118.5(8) . . ?
C21 C20 C19 119.2(11) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C22 C21 C20 121.9(11) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
O8 C22 C21 120.4(11) . . ?
O8 C22 C23 122.1(12) . . ?
C21 C22 C23 117.5(12) . . ?
C24 C23 C22 121.1(12) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C19 C24 C23 119.8(11) . . ?
C19 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?

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
O3 S1 O2 Sr1 47.2(9) . . . . ?
C7 S1 O2 Sr1 -76.0(8) . . . . ?
C4 S1 O2 Sr1 171.8(7) . . . . ?
O2 Sr1 O2 S1 -105.3(6) 4 . . . ?
O2 Sr1 O2 S1 -43.9(7) 3 . . . ?
O2 Sr1 O2 S1 17.5(8) 2 . . . ?
O2 S1 O3 Sr2 16.9(10) . . . . ?
C7 S1 O3 Sr2 139.4(8) . . . . ?
C4 S1 O3 Sr2 -106.6(8) . . . . ?
O6 Sr2 O3 S1 51.3(13) . . . . ?
O6 Sr2 O3 S1 99.0(9) 2 . . . ?
O6 Sr2 O3 S1 171.0(9) 3 . . . ?
O6 Sr2 O3 S1 -134.8(8) 4 . . . ?
O3 Sr2 O3 S1 30.1(8) 4 . . . ?
O3 Sr2 O3 S1 -28.9(8) 3 . . . ?
O3 Sr2 O3 S1 -87.8(7) 2 . . . ?
O7 S2 O6 Sr2 -0.9(10) . . . . ?
C16 S2 O6 Sr2 123.5(8) . . . . ?
C19 S2 O6 Sr2 -124.5(8) . . . . ?
O6 Sr2 O6 S2 156.1(7) 2 . . . ?
O6 Sr2 O6 S2 93.7(8) 3 . . . ?
O6 Sr2 O6 S2 31.4(9) 4 . . . ?
O3 Sr2 O6 S2 -153.8(6) . . . . ?
O3 Sr2 O6 S2 -134.1(8) 4 . . . ?
O3 Sr2 O6 S2 -67.7(8) 3 . . . ?
O3 Sr2 O6 S2 -21.9(9) 2 . . . ?
O1 C1 C2 C3 -179.8(9) . . . . ?
C6 C1 C2 C3 -0.5(15) . . . . ?
C1 C2 C3 C4 -0.7(14) . . . . ?
C2 C3 C4 C5 0.7(14) . . . . ?
C2 C3 C4 S1 -174.6(7) . . . . ?
O3 S1 C4 C3 -19.4(8) . . . . ?
O2 S1 C4 C3 -148.8(7) . . . . ?
C7 S1 C4 C3 97.2(8) . . . . ?
O3 S1 C4 C5 165.2(7) . . . . ?
O2 S1 C4 C5 35.8(8) . . . . ?
C7 S1 C4 C5 -78.2(8) . . . . ?
C3 C4 C5 C6 0.4(14) . . . . ?
S1 C4 C5 C6 175.7(7) . . . . ?
O1 C1 C6 C5 -179.1(8) . . . . ?
C2 C1 C6 C5 1.6(16) . . . . ?
C4 C5 C6 C1 -1.5(15) . . . . ?
O3 S1 C7 C8 35.3(8) . . . . ?
O2 S1 C7 C8 163.9(7) . . . . ?
C4 S1 C7 C8 -82.0(8) . . . . ?
O3 S1 C7 C12 -149.2(7) . . . . ?
O2 S1 C7 C12 -20.6(8) . . . . ?
C4 S1 C7 C12 93.4(8) . . . . ?
C12 C7 C8 C9 -0.2(14) . . . . ?
S1 C7 C8 C9 175.3(7) . . . . ?
C7 C8 C9 C10 -0.3(14) . . . . ?
C8 C9 C10 O4 -180.0(9) . . . . ?
C8 C9 C10 C11 0.6(15) . . . . ?
O4 C10 C11 C12 -179.8(9) . . . . ?
C9 C10 C11 C12 -0.3(15) . . . . ?
C10 C11 C12 C7 -0.2(14) . . . . ?
C8 C7 C12 C11 0.5(14) . . . . ?
S1 C7 C12 C11 -174.9(7) . . . . ?
O5 C13 C14 C15 178.9(11) . . . . ?
C18 C13 C14 C15 0.5(17) . . . . ?
C13 C14 C15 C16 0.9(18) . . . . ?
C14 C15 C16 C17 -0.3(16) . . . . ?
C14 C15 C16 S2 175.4(9) . . . . ?
O7 S2 C16 C15 172.3(8) . . . . ?
O6 S2 C16 C15 43.0(10) . . . . ?
C19 S2 C16 C15 -72.5(9) . . . . ?
O7 S2 C16 C17 -12.1(10) . . . . ?
O6 S2 C16 C17 -141.4(8) . . . . ?
C19 S2 C16 C17 103.2(9) . . . . ?
C15 C16 C17 C18 -1.7(15) . . . . ?
S2 C16 C17 C18 -177.5(9) . . . . ?
C16 C17 C18 C13 3.2(16) . . . . ?
O5 C13 C18 C17 179.0(11) . . . . ?
C14 C13 C18 C17 -2.6(16) . . . . ?
O7 S2 C19 C24 -158.7(9) . . . . ?
O6 S2 C19 C24 -30.3(10) . . . . ?
C16 S2 C19 C24 86.3(10) . . . . ?
O7 S2 C19 C20 28.8(9) . . . . ?
O6 S2 C19 C20 157.2(8) . . . . ?
C16 S2 C19 C20 -86.2(8) . . . . ?
C24 C19 C20 C21 3.5(17) . . . . ?
S2 C19 C20 C21 176.0(9) . . . . ?
C19 C20 C21 C22 -2.2(19) . . . . ?
C20 C21 C22 O8 178.3(12) . . . . ?
C20 C21 C22 C23 -0.6(19) . . . . ?
O8 C22 C23 C24 -176.8(13) . . . . ?
C21 C22 C23 C24 2(2) . . . . ?
C20 C19 C24 C23 -2.0(19) . . . . ?
S2 C19 C24 C23 -174.3(11) . . . . ?
C22 C23 C24 C19 -1(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1O O5 0.85 1.73 2.576(11) 177.0 4_455
O4 H4O O1 0.85 1.94 2.793(12) 177.7 4_545
O8 H8O O5 0.85 1.60 2.454(11) 176.3 8_455

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.170
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.127
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex10
_database_code_depnum_ccdc_archive 'CCDC 1866777'
_audit_update_record             
;
2018-09-10 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H10 Mg O5 S'
_chemical_formula_sum            'C12 H10 Mg O5 S'
_chemical_formula_weight         290.57

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'
Mg Mg 0.0486 0.0363 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/c'
_symmetry_space_group_name_Hall  '-I 2yc'

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

_cell_length_a                   5.9689(3)
_cell_length_b                   18.6102(7)
_cell_length_c                   11.6050(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.291(4)
_cell_angle_gamma                90.00
_cell_volume                     1285.50(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    888
_cell_measurement_theta_min      4.14
_cell_measurement_theta_max      28.32

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600
_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9345
_exptl_absorpt_correction_T_max  0.9635
_exptl_absorpt_process_details   
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2362
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.52
_diffrn_reflns_theta_max         27.56
_reflns_number_total             1479
_reflns_number_gt                1201
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_cell_refinement       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction        
;
CrysAlis Pro (Agilent, 2013)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'

_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)+(0.0422P)²+1.4245P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1479
_refine_ls_number_parameters     91
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0993
_refine_ls_wR_factor_gt          0.0910
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_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
Mg1 Mg 0.0000 0.72510(5) 0.2500 0.0157(2) Uani 1 2 d S . .
S1 S 0.5000 0.53203(4) 0.7500 0.02206(19) Uani 1 2 d S . .
O1 O 0.3004(2) 0.71974(7) 0.34794(12) 0.0201(3) Uani 1 1 d . . .
O1W O 0.0000 0.61741(11) 0.2500 0.0367(6) Uani 1 2 d SD . .
H1W1 H 0.115(3) 0.5916(13) 0.265(3) 0.055 Uiso 1 1 d D . .
O2 O 0.2984(3) 0.49248(8) 0.77004(14) 0.0359(4) Uani 1 1 d . . .
C1 C 0.3472(3) 0.67726(10) 0.43983(17) 0.0186(4) Uani 1 1 d . . .
C2 C 0.1976(4) 0.67090(14) 0.5256(2) 0.0408(7) Uani 1 1 d . . .
H2A H 0.0639 0.6967 0.5193 0.049 Uiso 1 1 calc R . .
C3 C 0.2446(4) 0.62686(15) 0.6198(2) 0.0430(7) Uani 1 1 d . . .
H3A H 0.1426 0.6232 0.6763 0.052 Uiso 1 1 calc R . .
C4 C 0.4424(3) 0.58822(10) 0.63059(18) 0.0211(4) Uani 1 1 d . . .
C5 C 0.5924(3) 0.59331(12) 0.5457(2) 0.0283(5) Uani 1 1 d . . .
H5A H 0.7254 0.5671 0.5521 0.034 Uiso 1 1 calc R . .
C6 C 0.5442(3) 0.63731(12) 0.4517(2) 0.0284(5) Uani 1 1 d . . .
H6A H 0.6458 0.6404 0.3949 0.034 Uiso 1 1 calc R . .


_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
Mg1 O1 1.9920(14) 7_565 ?
Mg1 O1 1.9920(14) 8_465 ?
Mg1 O1W 2.004(2) . ?
Mg1 O1 2.0522(13) . ?
Mg1 O1 2.0522(13) 2 ?
Mg1 Mg1 3.1250(5) 7_565 ?
Mg1 Mg1 3.1250(5) 7_465 ?
S1 O2 1.4443(16) . ?
S1 O2 1.4443(16) 2_656 ?
S1 C4 1.750(2) 2_656 ?
S1 C4 1.750(2) . ?
O1 C1 1.340(2) . ?
O1 Mg1 1.9920(14) 7_565 ?
O1W H1W1 0.85(2) . ?
C1 C6 1.389(3) . ?
C1 C2 1.391(3) . ?
C2 C3 1.378(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.380(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.383(3) . ?
C5 C6 1.377(3) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 O1 117.96(9) 7_565 8_465 ?
O1 Mg1 O1W 121.02(4) 7_565 . ?
O1 Mg1 O1W 121.02(4) 8_465 . ?
O1 Mg1 O1 78.81(6) 7_565 . ?
O1 Mg1 O1 104.13(6) 8_465 . ?
O1W Mg1 O1 87.21(4) . . ?
O1 Mg1 O1 104.13(6) 7_565 2 ?
O1 Mg1 O1 78.81(6) 8_465 2 ?
O1W Mg1 O1 87.21(4) . 2 ?
O1 Mg1 O1 174.43(9) . 2 ?
O1 Mg1 Mg1 40.11(4) 7_565 7_565 ?
O1 Mg1 Mg1 117.34(5) 8_465 7_565 ?
O1W Mg1 Mg1 107.25(3) . 7_565 ?
O1 Mg1 Mg1 38.70(4) . 7_565 ?
O1 Mg1 Mg1 144.02(4) 2 7_565 ?
O1 Mg1 Mg1 117.34(5) 7_565 7_465 ?
O1 Mg1 Mg1 40.11(4) 8_465 7_465 ?
O1W Mg1 Mg1 107.25(3) . 7_465 ?
O1 Mg1 Mg1 144.02(4) . 7_465 ?
O1 Mg1 Mg1 38.70(4) 2 7_465 ?
Mg1 Mg1 Mg1 145.50(6) 7_565 7_465 ?
O2 S1 O2 118.73(14) . 2_656 ?
O2 S1 C4 107.09(9) . 2_656 ?
O2 S1 C4 108.39(9) 2_656 2_656 ?
O2 S1 C4 108.39(9) . . ?
O2 S1 C4 107.09(9) 2_656 . ?
C4 S1 C4 106.58(13) 2_656 . ?
C1 O1 Mg1 131.31(11) . 7_565 ?
C1 O1 Mg1 126.22(11) . . ?
Mg1 O1 Mg1 101.19(6) 7_565 . ?
Mg1 O1W H1W1 124.7(19) . . ?
O1 C1 C6 121.29(17) . . ?
O1 C1 C2 120.85(18) . . ?
C6 C1 C2 117.85(19) . . ?
C3 C2 C1 121.0(2) . . ?
C3 C2 H2A 119.5 . . ?
C1 C2 H2A 119.5 . . ?
C2 C3 C4 120.3(2) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 S1 119.97(16) . . ?
C5 C4 S1 120.38(15) . . ?
C6 C5 C4 119.78(19) . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
C5 C6 C1 121.49(19) . . ?
C5 C6 H6A 119.3 . . ?
C1 C6 H6A 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Mg1 O1 C1 -168.23(18) 7_565 . . . ?
O1 Mg1 O1 C1 75.47(13) 8_465 . . . ?
O1W Mg1 O1 C1 -45.85(14) . . . . ?
Mg1 Mg1 O1 C1 -168.23(18) 7_565 . . . ?
Mg1 Mg1 O1 C1 70.15(19) 7_465 . . . ?
O1 Mg1 O1 Mg1 0.0 7_565 . . 7_565 ?
O1 Mg1 O1 Mg1 -116.30(10) 8_465 . . 7_565 ?
O1W Mg1 O1 Mg1 122.38(5) . . . 7_565 ?
Mg1 Mg1 O1 Mg1 -121.62(11) 7_465 . . 7_565 ?
Mg1 O1 C1 C6 -31.3(3) 7_565 . . . ?
Mg1 O1 C1 C6 133.21(17) . . . . ?
Mg1 O1 C1 C2 149.74(19) 7_565 . . . ?
Mg1 O1 C1 C2 -45.7(3) . . . . ?
O1 C1 C2 C3 179.5(2) . . . . ?
C6 C1 C2 C3 0.6(4) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C2 C3 C4 S1 -179.6(2) . . . . ?
O2 S1 C4 C3 43.6(2) . . . . ?
O2 S1 C4 C3 172.8(2) 2_656 . . . ?
C4 S1 C4 C3 -71.3(2) 2_656 . . . ?
O2 S1 C4 C5 -135.27(18) . . . . ?
O2 S1 C4 C5 -6.1(2) 2_656 . . . ?
C4 S1 C4 C5 109.8(2) 2_656 . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
S1 C4 C5 C6 179.49(17) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
O1 C1 C6 C5 -179.7(2) . . . . ?
C2 C1 C6 C5 -0.7(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W1 O2 0.85(2) 1.907(14) 2.710(2) 158(3) 6_565

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.060
