# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_8b
_database_code_depnum_ccdc_archive 'CCDC 790388'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H36 Ca O8 S2'
_chemical_formula_sum            'C26 H36 Ca O8 S2'
_chemical_formula_weight         580.75

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.867(2)
_cell_length_b                   22.380(2)
_cell_length_c                   14.372(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.68(2)
_cell_angle_gamma                90
_cell_volume                     2846.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      10.0
_cell_measurement_theta_max      12.4

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.413
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         3
_diffrn_standards_interval_count 150
_diffrn_standards_decay_%        0.38
_diffrn_reflns_number            6959
_diffrn_reflns_av_unetI/netI     0.2536
_diffrn_reflns_av_R_equivalents  0.1161
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.308
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6549
_reflns_number_gt                2483
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0342P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6549
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2413
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1542
_refine_ls_wR_factor_gt          0.1077
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.94845(11) 0.70269(5) 0.43862(7) 0.0236(2) Uani 1 1 d . . . . .
S1 S 0.68994(18) 0.57265(7) 0.56484(11) 0.0436(4) Uani 1 1 d . . . . .
S2 S 0.71084(18) 0.78120(7) 0.63354(11) 0.0449(4) Uani 1 1 d . . . . .
O1 O 0.9300(4) 0.64138(17) 0.5687(2) 0.0397(10) Uani 1 1 d . . . . .
O2 O 0.9268(4) 0.79367(15) 0.5183(2) 0.0336(9) Uani 1 1 d . . . . .
O3 O 1.2224(4) 0.71008(16) 0.5120(2) 0.0323(9) Uani 1 1 d . . . . .
O4 O 1.1121(4) 0.76624(16) 0.3511(2) 0.0323(9) Uani 1 1 d . . . . .
O5 O 0.8173(4) 0.75751(15) 0.3015(2) 0.0270(8) Uani 1 1 d . . . . .
O6 O 0.8705(4) 0.63632(16) 0.3047(2) 0.0322(9) Uani 1 1 d . . . . .
O7 O 1.1241(4) 0.61740(15) 0.4098(2) 0.0319(9) Uani 1 1 d . . . . .
O8 O 0.6790(4) 0.69692(18) 0.4553(2) 0.0328(9) Uani 1 1 d . . . . .
H1 H 0.667(6) 0.661(2) 0.483(3) 0.039 Uiso 1 1 d . U . . .
H2 H 0.676(6) 0.718(2) 0.500(4) 0.039 Uiso 1 1 d . U . . .
C1 C 0.8470(6) 0.6071(2) 0.6122(4) 0.0300(13) Uani 1 1 d . . . . .
C2 C 0.8940(6) 0.5981(2) 0.7143(4) 0.0299(13) Uani 1 1 d . . . . .
C3 C 1.0180(6) 0.6296(2) 0.7537(4) 0.0374(14) Uani 1 1 d . . . . .
H3 H 1.0732 0.6551 0.7154 0.045 Uiso 1 1 calc R U . . .
C4 C 1.0623(6) 0.6243(3) 0.8479(4) 0.0421(15) Uani 1 1 d . . . . .
H4 H 1.1473 0.6460 0.8733 0.051 Uiso 1 1 calc R U . . .
C5 C 0.9830(7) 0.5875(2) 0.9047(4) 0.0417(16) Uani 1 1 d . . . . .
C6 C 0.8607(7) 0.5561(2) 0.8664(4) 0.0420(15) Uani 1 1 d . . . . .
H5 H 0.8060 0.5305 0.9049 0.050 Uiso 1 1 calc R U . . .
C7 C 0.8160(6) 0.5613(2) 0.7716(4) 0.0329(13) Uani 1 1 d . . . . .
H6 H 0.7312 0.5393 0.7464 0.040 Uiso 1 1 calc R U . . .
C8 C 1.0258(8) 0.5833(3) 1.0082(4) 0.065(2) Uani 1 1 d . . . . .
H7 H 0.9403 0.5673 1.0404 0.097 Uiso 1 1 calc R U . . .
H8 H 1.0515 0.6231 1.0327 0.097 Uiso 1 1 calc R U . . .
H9 H 1.1131 0.5568 1.0187 0.097 Uiso 1 1 calc R U . . .
C9 C 0.8606(6) 0.8138(2) 0.5866(3) 0.0293(13) Uani 1 1 d . . . . .
C10 C 0.9218(5) 0.8705(2) 0.6284(3) 0.0252(12) Uani 1 1 d . . . . .
C11 C 1.0031(6) 0.9103(2) 0.5763(3) 0.0323(13) Uani 1 1 d . . . . .
H10 H 1.0166 0.9015 0.5127 0.039 Uiso 1 1 calc R U . . .
C12 C 1.0649(6) 0.9623(2) 0.6146(4) 0.0391(15) Uani 1 1 d . . . . .
H11 H 1.1175 0.9890 0.5767 0.047 Uiso 1 1 calc R U . . .
C13 C 1.0508(6) 0.9758(2) 0.7076(4) 0.0373(15) Uani 1 1 d . . . . .
C14 C 0.9699(6) 0.9367(3) 0.7605(4) 0.0438(16) Uani 1 1 d . . . . .
H12 H 0.9605 0.9448 0.8248 0.053 Uiso 1 1 calc R U . . .
C15 C 0.9029(6) 0.8862(2) 0.7209(4) 0.0354(14) Uani 1 1 d . . . . .
H13 H 0.8425 0.8617 0.7575 0.042 Uiso 1 1 calc R U . . .
C16 C 1.1240(7) 1.0311(3) 0.7514(5) 0.0583(19) Uani 1 1 d . . . . .
H14 H 1.0477 1.0547 0.7814 0.087 Uiso 1 1 calc R U . . .
H15 H 1.1679 1.0552 0.7030 0.087 Uiso 1 1 calc R U . . .
H16 H 1.2038 1.0192 0.7981 0.087 Uiso 1 1 calc R U . . .
C17 C 1.2845(6) 0.7666(3) 0.4854(4) 0.0402(15) Uani 1 1 d . . . . .
H17 H 1.3930 0.7682 0.5063 0.048 Uiso 1 1 calc R U . . .
H18 H 1.2322 0.7994 0.5165 0.048 Uiso 1 1 calc R U . . .
C18 C 1.2672(6) 0.7751(3) 0.3815(4) 0.0443(16) Uani 1 1 d . . . . .
H19 H 1.2994 0.8159 0.3651 0.053 Uiso 1 1 calc R U . . .
H20 H 1.3314 0.7461 0.3503 0.053 Uiso 1 1 calc R U . . .
C19 C 1.0388(6) 0.8168(2) 0.3065(4) 0.0332(13) Uani 1 1 d . . . . .
H21 H 1.1103 0.8386 0.2686 0.040 Uiso 1 1 calc R U . . .
H22 H 1.0018 0.8445 0.3536 0.040 Uiso 1 1 calc R U . . .
C20 C 0.9099(5) 0.7931(2) 0.2458(3) 0.0279(12) Uani 1 1 d . . . . .
H23 H 0.8502 0.8266 0.2174 0.033 Uiso 1 1 calc R U . . .
H24 H 0.9482 0.7686 0.1950 0.033 Uiso 1 1 calc R U . . .
C21 C 0.7201(6) 0.7174(2) 0.2479(4) 0.0330(13) Uani 1 1 d . . . . .
H25 H 0.6777 0.7381 0.1912 0.040 Uiso 1 1 calc R U . . .
H26 H 0.6350 0.7053 0.2851 0.040 Uiso 1 1 calc R U . . .
C22 C 0.8055(6) 0.6629(2) 0.2204(3) 0.0334(13) Uani 1 1 d . . . . .
H27 H 0.7365 0.6344 0.1867 0.040 Uiso 1 1 calc R U . . .
H28 H 0.8860 0.6742 0.1790 0.040 Uiso 1 1 calc R U . . .
C23 C 0.9611(7) 0.5854(2) 0.2855(4) 0.0420(16) Uani 1 1 d . . . . .
H29 H 1.0366 0.5959 0.2403 0.050 Uiso 1 1 calc R U . . .
H30 H 0.8969 0.5526 0.2588 0.050 Uiso 1 1 calc R U . . .
C24 C 1.0392(6) 0.5663(2) 0.3773(4) 0.0393(15) Uani 1 1 d . . . . .
H31 H 0.9643 0.5549 0.4223 0.047 Uiso 1 1 calc R U . . .
H32 H 1.1069 0.5319 0.3683 0.047 Uiso 1 1 calc R U . . .
C25 C 1.2291(6) 0.6051(2) 0.4880(4) 0.0347(14) Uani 1 1 d . . . . .
H33 H 1.2934 0.5703 0.4752 0.042 Uiso 1 1 calc R U . . .
H34 H 1.1749 0.5969 0.5448 0.042 Uiso 1 1 calc R U . . .
C26 C 1.3218(6) 0.6608(3) 0.4996(4) 0.0385(15) Uani 1 1 d . . . . .
H35 H 1.3945 0.6570 0.5545 0.046 Uiso 1 1 calc R U . . .
H36 H 1.3796 0.6673 0.4437 0.046 Uiso 1 1 calc R U . . .


_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 2.333(4) . ?
Ca1 O2 2.350(4) . ?
Ca1 O8 2.420(4) . ?
Ca1 O4 2.438(3) . ?
Ca1 O6 2.494(3) . ?
Ca1 O7 2.515(4) . ?
Ca1 O5 2.539(3) . ?
Ca1 O3 2.590(3) . ?
Ca1 H1 2.77(5) . ?
Ca1 H2 2.65(5) . ?
S1 C1 1.696(6) . ?
S2 C9 1.693(5) . ?
O1 C1 1.257(6) . ?
O2 C9 1.259(5) . ?
O3 C26 1.431(6) . ?
O3 C17 1.440(6) . ?
O4 C18 1.430(6) . ?
O4 C19 1.435(6) . ?
O5 C20 1.427(5) . ?
O5 C21 1.434(5) . ?
O6 C23 1.432(6) . ?
O6 C22 1.437(5) . ?
O7 C24 1.431(6) . ?
O7 C25 1.440(5) . ?
O8 H1 0.90(5) . ?
O8 H2 0.80(5) . ?
C1 C2 1.513(7) . ?
C2 C7 1.381(7) . ?
C2 C3 1.395(7) . ?
C3 C4 1.390(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.377(8) . ?
C5 C8 1.515(8) . ?
C6 C7 1.399(7) . ?
C6 H5 0.9500 . ?
C7 H6 0.9500 . ?
C8 H7 0.9800 . ?
C8 H8 0.9800 . ?
C8 H9 0.9800 . ?
C9 C10 1.490(7) . ?
C10 C11 1.395(7) . ?
C10 C15 1.395(7) . ?
C11 C12 1.387(7) . ?
C11 H10 0.9500 . ?
C12 C13 1.384(7) . ?
C12 H11 0.9500 . ?
C13 C14 1.388(8) . ?
C13 C16 1.515(7) . ?
C14 C15 1.383(7) . ?
C14 H12 0.9500 . ?
C15 H13 0.9500 . ?
C16 H14 0.9800 . ?
C16 H15 0.9800 . ?
C16 H16 0.9800 . ?
C17 C18 1.503(7) . ?
C17 H17 0.9900 . ?
C17 H18 0.9900 . ?
C18 H19 0.9900 . ?
C18 H20 0.9900 . ?
C19 C20 1.490(7) . ?
C19 H21 0.9900 . ?
C19 H22 0.9900 . ?
C20 H23 0.9900 . ?
C20 H24 0.9900 . ?
C21 C22 1.502(7) . ?
C21 H25 0.9900 . ?
C21 H26 0.9900 . ?
C22 H27 0.9900 . ?
C22 H28 0.9900 . ?
C23 C24 1.512(7) . ?
C23 H29 0.9900 . ?
C23 H30 0.9900 . ?
C24 H31 0.9900 . ?
C24 H32 0.9900 . ?
C25 C26 1.496(7) . ?
C25 H33 0.9900 . ?
C25 H34 0.9900 . ?
C26 H35 0.9900 . ?
C26 H36 0.9900 . ?

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 O2 96.13(13) . . ?
O1 Ca1 O8 76.63(13) . . ?
O2 Ca1 O8 83.45(13) . . ?
O1 Ca1 O4 146.22(13) . . ?
O2 Ca1 O4 79.40(12) . . ?
O8 Ca1 O4 134.93(13) . . ?
O1 Ca1 O6 103.78(13) . . ?
O2 Ca1 O6 149.89(13) . . ?
O8 Ca1 O6 79.53(13) . . ?
O4 Ca1 O6 95.38(12) . . ?
O1 Ca1 O7 76.23(12) . . ?
O2 Ca1 O7 143.98(12) . . ?
O8 Ca1 O7 127.00(14) . . ?
O4 Ca1 O7 87.84(12) . . ?
O6 Ca1 O7 64.18(11) . . ?
O1 Ca1 O5 148.63(12) . . ?
O2 Ca1 O5 84.95(12) . . ?
O8 Ca1 O5 72.34(12) . . ?
O4 Ca1 O5 64.90(11) . . ?
O6 Ca1 O5 66.31(11) . . ?
O7 Ca1 O5 119.77(11) . . ?
O1 Ca1 O3 79.84(12) . . ?
O2 Ca1 O3 81.38(12) . . ?
O8 Ca1 O3 150.35(12) . . ?
O4 Ca1 O3 66.37(11) . . ?
O6 Ca1 O3 123.94(12) . . ?
O7 Ca1 O3 62.68(11) . . ?
O5 Ca1 O3 130.98(11) . . ?
O1 Ca1 H1 60.5(11) . . ?
O2 Ca1 H1 94.3(11) . . ?
O8 Ca1 H1 18.4(11) . . ?
O4 Ca1 H1 152.6(11) . . ?
O6 Ca1 H1 76.7(10) . . ?
O7 Ca1 H1 111.1(11) . . ?
O5 Ca1 H1 88.1(11) . . ?
O3 Ca1 H1 139.5(10) . . ?
O1 Ca1 H2 72.2(12) . . ?
O2 Ca1 H2 67.7(12) . . ?
O8 Ca1 H2 17.5(11) . . ?
O4 Ca1 H2 133.2(12) . . ?
O6 Ca1 H2 97.0(11) . . ?
O7 Ca1 H2 137.8(12) . . ?
O5 Ca1 H2 79.4(11) . . ?
O3 Ca1 H2 135.0(11) . . ?
H1 Ca1 H2 27.4(15) . . ?
C1 O1 Ca1 146.2(4) . . ?
C9 O2 Ca1 138.4(3) . . ?
C26 O3 C17 113.2(4) . . ?
C26 O3 Ca1 118.0(3) . . ?
C17 O3 Ca1 108.2(3) . . ?
C18 O4 C19 115.2(4) . . ?
C18 O4 Ca1 121.0(3) . . ?
C19 O4 Ca1 115.1(3) . . ?
C20 O5 C21 113.3(4) . . ?
C20 O5 Ca1 117.0(3) . . ?
C21 O5 Ca1 110.1(3) . . ?
C23 O6 C22 111.6(4) . . ?
C23 O6 Ca1 119.5(3) . . ?
C22 O6 Ca1 118.7(3) . . ?
C24 O7 C25 113.7(4) . . ?
C24 O7 Ca1 110.0(3) . . ?
C25 O7 Ca1 113.1(3) . . ?
Ca1 O8 H1 104(3) . . ?
Ca1 O8 H2 98(4) . . ?
H1 O8 H2 98(5) . . ?
O1 C1 C2 115.5(5) . . ?
O1 C1 S1 124.7(4) . . ?
C2 C1 S1 119.8(4) . . ?
C7 C2 C3 118.1(5) . . ?
C7 C2 C1 122.7(5) . . ?
C3 C2 C1 119.1(5) . . ?
C4 C3 C2 121.2(5) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 120.2(6) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 119.0(5) . . ?
C6 C5 C8 120.1(6) . . ?
C4 C5 C8 120.8(6) . . ?
C5 C6 C7 120.9(5) . . ?
C5 C6 H5 119.6 . . ?
C7 C6 H5 119.6 . . ?
C2 C7 C6 120.6(5) . . ?
C2 C7 H6 119.7 . . ?
C6 C7 H6 119.7 . . ?
C5 C8 H7 109.5 . . ?
C5 C8 H8 109.5 . . ?
H7 C8 H8 109.5 . . ?
C5 C8 H9 109.5 . . ?
H7 C8 H9 109.5 . . ?
H8 C8 H9 109.5 . . ?
O2 C9 C10 116.3(5) . . ?
O2 C9 S2 125.0(4) . . ?
C10 C9 S2 118.7(4) . . ?
C11 C10 C15 116.6(5) . . ?
C11 C10 C9 120.9(5) . . ?
C15 C10 C9 122.4(5) . . ?
C12 C11 C10 121.8(5) . . ?
C12 C11 H10 119.1 . . ?
C10 C11 H10 119.1 . . ?
C13 C12 C11 120.6(5) . . ?
C13 C12 H11 119.7 . . ?
C11 C12 H11 119.7 . . ?
C12 C13 C14 118.3(5) . . ?
C12 C13 C16 121.1(6) . . ?
C14 C13 C16 120.6(5) . . ?
C15 C14 C13 120.8(5) . . ?
C15 C14 H12 119.6 . . ?
C13 C14 H12 119.6 . . ?
C14 C15 C10 121.7(5) . . ?
C14 C15 H13 119.2 . . ?
C10 C15 H13 119.2 . . ?
C13 C16 H14 109.5 . . ?
C13 C16 H15 109.5 . . ?
H14 C16 H15 109.5 . . ?
C13 C16 H16 109.5 . . ?
H14 C16 H16 109.5 . . ?
H15 C16 H16 109.5 . . ?
O3 C17 C18 111.0(4) . . ?
O3 C17 H17 109.4 . . ?
C18 C17 H17 109.4 . . ?
O3 C17 H18 109.4 . . ?
C18 C17 H18 109.4 . . ?
H17 C17 H18 108.0 . . ?
O4 C18 C17 108.7(4) . . ?
O4 C18 H19 109.9 . . ?
C17 C18 H19 109.9 . . ?
O4 C18 H20 109.9 . . ?
C17 C18 H20 109.9 . . ?
H19 C18 H20 108.3 . . ?
O4 C19 C20 106.8(4) . . ?
O4 C19 H21 110.4 . . ?
C20 C19 H21 110.4 . . ?
O4 C19 H22 110.4 . . ?
C20 C19 H22 110.4 . . ?
H21 C19 H22 108.6 . . ?
O5 C20 C19 108.5(4) . . ?
O5 C20 H23 110.0 . . ?
C19 C20 H23 110.0 . . ?
O5 C20 H24 110.0 . . ?
C19 C20 H24 110.0 . . ?
H23 C20 H24 108.4 . . ?
O5 C21 C22 110.7(4) . . ?
O5 C21 H25 109.5 . . ?
C22 C21 H25 109.5 . . ?
O5 C21 H26 109.5 . . ?
C22 C21 H26 109.5 . . ?
H25 C21 H26 108.1 . . ?
O6 C22 C21 107.3(4) . . ?
O6 C22 H27 110.3 . . ?
C21 C22 H27 110.3 . . ?
O6 C22 H28 110.3 . . ?
C21 C22 H28 110.3 . . ?
H27 C22 H28 108.5 . . ?
O6 C23 C24 106.7(4) . . ?
O6 C23 H29 110.4 . . ?
C24 C23 H29 110.4 . . ?
O6 C23 H30 110.4 . . ?
C24 C23 H30 110.4 . . ?
H29 C23 H30 108.6 . . ?
O7 C24 C23 105.1(4) . . ?
O7 C24 H31 110.7 . . ?
C23 C24 H31 110.7 . . ?
O7 C24 H32 110.7 . . ?
C23 C24 H32 110.7 . . ?
H31 C24 H32 108.8 . . ?
O7 C25 C26 104.5(4) . . ?
O7 C25 H33 110.8 . . ?
C26 C25 H33 110.8 . . ?
O7 C25 H34 110.8 . . ?
C26 C25 H34 110.8 . . ?
H33 C25 H34 108.9 . . ?
O3 C26 C25 108.5(4) . . ?
O3 C26 H35 110.0 . . ?
C25 C26 H35 110.0 . . ?
O3 C26 H36 110.0 . . ?
C25 C26 H36 110.0 . . ?
H35 C26 H36 108.4 . . ?

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
Ca1 O1 C1 C2 -159.0(4) . . . . ?
Ca1 O1 C1 S1 20.1(9) . . . . ?
O1 C1 C2 C7 -179.2(5) . . . . ?
S1 C1 C2 C7 1.6(7) . . . . ?
O1 C1 C2 C3 3.0(7) . . . . ?
S1 C1 C2 C3 -176.1(4) . . . . ?
C7 C2 C3 C4 0.0(8) . . . . ?
C1 C2 C3 C4 177.8(5) . . . . ?
C2 C3 C4 C5 -0.2(8) . . . . ?
C3 C4 C5 C6 0.4(8) . . . . ?
C3 C4 C5 C8 -177.4(5) . . . . ?
C4 C5 C6 C7 -0.3(8) . . . . ?
C8 C5 C6 C7 177.4(5) . . . . ?
C3 C2 C7 C6 0.1(8) . . . . ?
C1 C2 C7 C6 -177.7(5) . . . . ?
C5 C6 C7 C2 0.1(8) . . . . ?
Ca1 O2 C9 C10 161.0(3) . . . . ?
Ca1 O2 C9 S2 -18.4(7) . . . . ?
O2 C9 C10 C11 24.3(7) . . . . ?
S2 C9 C10 C11 -156.3(4) . . . . ?
O2 C9 C10 C15 -155.0(5) . . . . ?
S2 C9 C10 C15 24.5(7) . . . . ?
C15 C10 C11 C12 1.3(8) . . . . ?
C9 C10 C11 C12 -178.0(5) . . . . ?
C10 C11 C12 C13 1.6(8) . . . . ?
C11 C12 C13 C14 -1.6(8) . . . . ?
C11 C12 C13 C16 177.1(5) . . . . ?
C12 C13 C14 C15 -1.2(9) . . . . ?
C16 C13 C14 C15 -180.0(5) . . . . ?
C13 C14 C15 C10 4.2(9) . . . . ?
C11 C10 C15 C14 -4.1(8) . . . . ?
C9 C10 C15 C14 175.1(5) . . . . ?
C26 O3 C17 C18 80.5(5) . . . . ?
Ca1 O3 C17 C18 -52.3(5) . . . . ?
C19 O4 C18 C17 119.5(5) . . . . ?
Ca1 O4 C18 C17 -26.6(6) . . . . ?
O3 C17 C18 O4 53.0(6) . . . . ?
C18 O4 C19 C20 156.1(4) . . . . ?
Ca1 O4 C19 C20 -55.8(4) . . . . ?
C21 O5 C20 C19 -161.0(4) . . . . ?
Ca1 O5 C20 C19 -31.2(5) . . . . ?
O4 C19 C20 O5 54.8(5) . . . . ?
C20 O5 C21 C22 79.8(5) . . . . ?
Ca1 O5 C21 C22 -53.4(4) . . . . ?
C23 O6 C22 C21 -177.1(4) . . . . ?
Ca1 O6 C22 C21 -32.1(5) . . . . ?
O5 C21 C22 O6 56.5(5) . . . . ?
C22 O6 C23 C24 172.7(4) . . . . ?
Ca1 O6 C23 C24 28.0(6) . . . . ?
C25 O7 C24 C23 -169.1(4) . . . . ?
Ca1 O7 C24 C23 62.9(4) . . . . ?
O6 C23 C24 O7 -58.4(6) . . . . ?
C24 O7 C25 C26 170.8(4) . . . . ?
Ca1 O7 C25 C26 -62.8(4) . . . . ?
C17 O3 C26 C25 -155.5(4) . . . . ?
Ca1 O3 C26 C25 -27.7(5) . . . . ?
O7 C25 C26 O3 56.8(5) . . . . ?

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
O8 H1 S1 0.90(5) 2.31(5) 3.194(4) 168(5) .
O8 H2 S2 0.80(5) 2.39(5) 3.179(4) 171(5) .

_refine_diff_density_max         0.377
_refine_diff_density_min         -0.533
_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_9b
_database_code_depnum_ccdc_archive 'CCDC 790390'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H38 Ca O8 S2'
_chemical_formula_sum            'C28 H38 Ca O8 S2'
_chemical_formula_weight         606.78

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.082(2)
_cell_length_b                   16.472(2)
_cell_length_c                   22.655(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.440(10)
_cell_angle_gamma                90
_cell_volume                     2975.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      10.1
_cell_measurement_theta_max      11.6

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.398
_shelx_estimated_absorpt_T_min   0.904
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         3
_diffrn_standards_interval_count 150
_diffrn_standards_decay_%        0.67
_diffrn_reflns_number            7311
_diffrn_reflns_av_unetI/netI     0.1687
_diffrn_reflns_av_R_equivalents  0.1273
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.202
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6835
_reflns_number_gt                2979
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6835
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1881
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1574
_refine_ls_wR_factor_gt          0.1160
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.28058(10) 0.12716(5) 0.13898(4) 0.0298(2) Uani 1 1 d . . . . .
S1 S 0.23149(19) -0.07900(8) 0.27452(7) 0.0572(4) Uani 1 1 d . . . . .
S2 S 0.30416(15) 0.13549(7) 0.00971(5) 0.0412(3) Uani 1 1 d . . . . .
O1 O 0.2055(4) 0.06133(19) 0.21975(13) 0.0423(8) Uani 1 1 d . . . . .
O2 O 0.4594(4) 0.22110(18) 0.09754(13) 0.0372(7) Uani 1 1 d . . . . .
O3 O 0.1921(4) -0.01818(17) 0.09648(14) 0.0389(8) Uani 1 1 d . . . . .
O4 O 0.5208(4) 0.02694(17) 0.14004(14) 0.0378(7) Uani 1 1 d . . . . .
O5 O 0.5342(4) 0.13919(18) 0.22895(14) 0.0406(8) Uani 1 1 d . . . . .
O6 O 0.3166(4) 0.26074(18) 0.20496(14) 0.0481(9) Uani 1 1 d . . . . .
O7 O 0.0821(4) 0.24863(18) 0.10906(14) 0.0423(8) Uani 1 1 d . . . . .
O8 O -0.0387(4) 0.09694(18) 0.10735(13) 0.0373(7) Uani 1 1 d . . . . .
C1 C 0.1880(5) 0.0215(3) 0.2656(2) 0.0365(11) Uani 1 1 d . . . . .
C2 C 0.1275(5) 0.0687(3) 0.3151(2) 0.0322(10) Uani 1 1 d . . . . .
C3 C 0.1218(6) 0.0348(3) 0.3707(2) 0.0407(12) Uani 1 1 d . . . . .
H1 H 0.1556 -0.0200 0.3781 0.049 Uiso 1 1 calc R U . . .
C4 C 0.0676(6) 0.0795(3) 0.4156(2) 0.0462(13) Uani 1 1 d . . . . .
H2 H 0.0649 0.0548 0.4534 0.055 Uiso 1 1 calc R U . . .
C5 C 0.0175(6) 0.1591(3) 0.4066(2) 0.0409(12) Uani 1 1 d . . . . .
C6 C 0.0245(6) 0.1937(3) 0.3511(2) 0.0452(12) Uani 1 1 d . . . . .
H3 H -0.0084 0.2487 0.3441 0.054 Uiso 1 1 calc R U . . .
C7 C 0.0786(5) 0.1494(3) 0.3060(2) 0.0412(12) Uani 1 1 d . . . . .
H4 H 0.0824 0.1743 0.2685 0.049 Uiso 1 1 calc R U . . .
C8 C -0.0386(6) 0.2080(3) 0.4562(2) 0.0609(16) Uani 1 1 d . . . . .
H5 H 0.0470 0.2486 0.4709 0.091 Uiso 1 1 calc R U . . .
H6 H -0.0547 0.1717 0.4891 0.091 Uiso 1 1 calc R U . . .
H7 H -0.1446 0.2354 0.4409 0.091 Uiso 1 1 calc R U . . .
C9 C 0.4196(5) 0.2151(3) 0.0416(2) 0.0326(10) Uani 1 1 d . . . . .
C10 C 0.4747(5) 0.2822(2) 0.00426(19) 0.0284(9) Uani 1 1 d . . . . .
C11 C 0.4431(5) 0.2808(3) -0.0579(2) 0.0369(11) Uani 1 1 d . . . . .
H8 H 0.3870 0.2356 -0.0782 0.044 Uiso 1 1 calc R U . . .
C12 C 0.4929(6) 0.3449(3) -0.0903(2) 0.0413(12) Uani 1 1 d . . . . .
H9 H 0.4683 0.3430 -0.1328 0.050 Uiso 1 1 calc R U . . .
C13 C 0.5766(5) 0.4112(3) -0.0633(2) 0.0371(11) Uani 1 1 d . . . . .
C14 C 0.6091(5) 0.4125(3) -0.0006(2) 0.0382(11) Uani 1 1 d . . . . .
H10 H 0.6668 0.4574 0.0195 0.046 Uiso 1 1 calc R U . . .
C15 C 0.5580(5) 0.3493(2) 0.0323(2) 0.0329(10) Uani 1 1 d . . . . .
H11 H 0.5801 0.3516 0.0747 0.039 Uiso 1 1 calc R U . . .
C16 C 0.6277(6) 0.4804(3) -0.0998(2) 0.0498(13) Uani 1 1 d . . . . .
H12 H 0.5293 0.5004 -0.1270 0.075 Uiso 1 1 calc R U . . .
H13 H 0.7122 0.4614 -0.1231 0.075 Uiso 1 1 calc R U . . .
H14 H 0.6749 0.5243 -0.0730 0.075 Uiso 1 1 calc R U . . .
C17 C -0.0896(5) 0.0216(3) 0.0789(2) 0.0438(12) Uani 1 1 d . . . . .
H15 H -0.0886 0.0256 0.0354 0.053 Uiso 1 1 calc R U . . .
H16 H -0.2049 0.0079 0.0850 0.053 Uiso 1 1 calc R U . . .
C18 C 0.0297(5) -0.0427(3) 0.1057(2) 0.0459(13) Uani 1 1 d . . . . .
H17 H 0.0263 -0.0482 0.1490 0.055 Uiso 1 1 calc R U . . .
H18 H -0.0002 -0.0956 0.0861 0.055 Uiso 1 1 calc R U . . .
C19 C 0.3169(6) -0.0795(3) 0.1126(2) 0.0468(13) Uani 1 1 d . . . . .
H19 H 0.2909 -0.1282 0.0872 0.056 Uiso 1 1 calc R U . . .
H20 H 0.3218 -0.0955 0.1550 0.056 Uiso 1 1 calc R U . . .
C20 C 0.4789(6) -0.0432(3) 0.1032(2) 0.0444(12) Uani 1 1 d . . . . .
H21 H 0.5691 -0.0841 0.1125 0.053 Uiso 1 1 calc R U . . .
H22 H 0.4715 -0.0277 0.0606 0.053 Uiso 1 1 calc R U . . .
C21 C 0.6063(6) 0.0089(3) 0.1990(2) 0.0425(12) Uani 1 1 d . . . . .
H23 H 0.6995 -0.0295 0.1971 0.051 Uiso 1 1 calc R U . . .
H24 H 0.5281 -0.0160 0.2231 0.051 Uiso 1 1 calc R U . . .
C22 C 0.6729(5) 0.0874(3) 0.2265(2) 0.0426(12) Uani 1 1 d . . . . .
H25 H 0.7355 0.0779 0.2672 0.051 Uiso 1 1 calc R U . . .
H26 H 0.7500 0.1126 0.2020 0.051 Uiso 1 1 calc R U . . .
C23 C 0.5867(6) 0.2186(3) 0.2490(2) 0.0497(13) Uani 1 1 d . . . . .
H27 H 0.6433 0.2458 0.2188 0.060 Uiso 1 1 calc R U . . .
H28 H 0.6669 0.2151 0.2870 0.060 Uiso 1 1 calc R U . . .
C24 C 0.4358(6) 0.2655(3) 0.2582(2) 0.0491(13) Uani 1 1 d . . . . .
H29 H 0.3881 0.2426 0.2922 0.059 Uiso 1 1 calc R U . . .
H30 H 0.4664 0.3229 0.2674 0.059 Uiso 1 1 calc R U . . .
C25 C 0.2112(7) 0.3290(3) 0.1925(3) 0.0628(16) Uani 1 1 d . . . . .
H31 H 0.2755 0.3796 0.2029 0.075 Uiso 1 1 calc R U . . .
H32 H 0.1185 0.3266 0.2162 0.075 Uiso 1 1 calc R U . . .
C26 C 0.1436(7) 0.3268(3) 0.1274(2) 0.0560(14) Uani 1 1 d . . . . .
H33 H 0.0518 0.3670 0.1184 0.067 Uiso 1 1 calc R U . . .
H34 H 0.2333 0.3422 0.1046 0.067 Uiso 1 1 calc R U . . .
C27 C -0.0897(6) 0.2357(3) 0.1159(3) 0.0540(14) Uani 1 1 d . . . . .
H35 H -0.1596 0.2824 0.0994 0.065 Uiso 1 1 calc R U . . .
H36 H -0.0985 0.2298 0.1587 0.065 Uiso 1 1 calc R U . . .
C28 C -0.1468(6) 0.1612(3) 0.0831(2) 0.0518(14) Uani 1 1 d . . . . .
H37 H -0.2639 0.1489 0.0877 0.062 Uiso 1 1 calc R U . . .
H38 H -0.1423 0.1680 0.0400 0.062 Uiso 1 1 calc R U . . .


_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 2.293(3) . ?
Ca1 O2 2.410(3) . ?
Ca1 O4 2.546(3) . ?
Ca1 O7 2.584(3) . ?
Ca1 O8 2.610(3) . ?
Ca1 O3 2.635(3) . ?
Ca1 O6 2.649(3) . ?
Ca1 O5 2.650(3) . ?
Ca1 S2 2.9690(15) . ?
Ca1 C9 3.006(5) . ?
S1 C1 1.698(5) . ?
S2 C9 1.701(4) . ?
O1 C1 1.256(5) . ?
O2 C9 1.258(5) . ?
O3 C18 1.421(5) . ?
O3 C19 1.432(5) . ?
O4 C21 1.430(5) . ?
O4 C20 1.433(5) . ?
O5 C22 1.417(5) . ?
O5 C23 1.426(5) . ?
O6 C25 1.410(5) . ?
O6 C24 1.417(5) . ?
O7 C26 1.418(5) . ?
O7 C27 1.438(5) . ?
O8 C28 1.424(5) . ?
O8 C17 1.428(5) . ?
C1 C2 1.511(6) . ?
C2 C3 1.386(6) . ?
C2 C7 1.392(6) . ?
C3 C4 1.384(6) . ?
C3 H1 0.9500 . ?
C4 C5 1.378(6) . ?
C4 H2 0.9500 . ?
C5 C6 1.390(6) . ?
C5 C8 1.512(6) . ?
C6 C7 1.384(6) . ?
C6 H3 0.9500 . ?
C7 H4 0.9500 . ?
C8 H5 0.9800 . ?
C8 H6 0.9800 . ?
C8 H7 0.9800 . ?
C9 C10 1.503(6) . ?
C10 C11 1.390(6) . ?
C10 C15 1.392(5) . ?
C11 C12 1.383(6) . ?
C11 H8 0.9500 . ?
C12 C13 1.375(6) . ?
C12 H9 0.9500 . ?
C13 C14 1.401(6) . ?
C13 C16 1.504(6) . ?
C14 C15 1.383(6) . ?
C14 H10 0.9500 . ?
C15 H11 0.9500 . ?
C16 H12 0.9800 . ?
C16 H13 0.9800 . ?
C16 H14 0.9800 . ?
C17 C18 1.492(6) . ?
C17 H15 0.9900 . ?
C17 H16 0.9900 . ?
C18 H17 0.9900 . ?
C18 H18 0.9900 . ?
C19 C20 1.487(6) . ?
C19 H19 0.9900 . ?
C19 H20 0.9900 . ?
C20 H21 0.9900 . ?
C20 H22 0.9900 . ?
C21 C22 1.496(6) . ?
C21 H23 0.9900 . ?
C21 H24 0.9900 . ?
C22 H25 0.9900 . ?
C22 H26 0.9900 . ?
C23 C24 1.487(6) . ?
C23 H27 0.9900 . ?
C23 H28 0.9900 . ?
C24 H29 0.9900 . ?
C24 H30 0.9900 . ?
C25 C26 1.487(7) . ?
C25 H31 0.9900 . ?
C25 H32 0.9900 . ?
C26 H33 0.9900 . ?
C26 H34 0.9900 . ?
C27 C28 1.469(7) . ?
C27 H35 0.9900 . ?
C27 H36 0.9900 . ?
C28 H37 0.9900 . ?
C28 H38 0.9900 . ?

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 O2 150.29(11) . . ?
O1 Ca1 O4 89.25(11) . . ?
O2 Ca1 O4 85.12(10) . . ?
O1 Ca1 O7 109.96(11) . . ?
O2 Ca1 O7 77.69(10) . . ?
O4 Ca1 O7 160.77(10) . . ?
O1 Ca1 O8 75.51(10) . . ?
O2 Ca1 O8 130.12(10) . . ?
O4 Ca1 O8 126.66(10) . . ?
O7 Ca1 O8 62.13(10) . . ?
O1 Ca1 O3 76.73(10) . . ?
O2 Ca1 O3 125.81(10) . . ?
O4 Ca1 O3 64.85(9) . . ?
O7 Ca1 O3 119.22(10) . . ?
O8 Ca1 O3 61.95(9) . . ?
O1 Ca1 O6 87.79(11) . . ?
O2 Ca1 O6 70.68(11) . . ?
O4 Ca1 O6 121.35(10) . . ?
O7 Ca1 O6 60.72(10) . . ?
O8 Ca1 O6 108.99(10) . . ?
O3 Ca1 O6 163.51(11) . . ?
O1 Ca1 O5 72.19(10) . . ?
O2 Ca1 O5 79.28(10) . . ?
O4 Ca1 O5 63.18(10) . . ?
O7 Ca1 O5 120.81(10) . . ?
O8 Ca1 O5 146.14(10) . . ?
O3 Ca1 O5 118.56(10) . . ?
O6 Ca1 O5 60.30(10) . . ?
O1 Ca1 S2 151.32(9) . . ?
O2 Ca1 S2 56.39(8) . . ?
O4 Ca1 S2 82.36(8) . . ?
O7 Ca1 S2 80.97(8) . . ?
O8 Ca1 S2 87.62(7) . . ?
O3 Ca1 S2 74.88(7) . . ?
O6 Ca1 S2 119.95(8) . . ?
O5 Ca1 S2 126.05(8) . . ?
O1 Ca1 C9 173.25(12) . . ?
O2 Ca1 C9 23.75(10) . . ?
O4 Ca1 C9 86.75(10) . . ?
O7 Ca1 C9 74.04(11) . . ?
O8 Ca1 C9 111.24(11) . . ?
O3 Ca1 C9 106.35(11) . . ?
O6 Ca1 C9 89.65(11) . . ?
O5 Ca1 C9 101.13(11) . . ?
S2 Ca1 C9 33.07(9) . . ?
C9 S2 Ca1 74.67(16) . . ?
C1 O1 Ca1 171.0(3) . . ?
C9 O2 Ca1 105.7(3) . . ?
C18 O3 C19 113.0(3) . . ?
C18 O3 Ca1 114.0(2) . . ?
C19 O3 Ca1 114.2(2) . . ?
C21 O4 C20 114.1(3) . . ?
C21 O4 Ca1 113.2(2) . . ?
C20 O4 Ca1 114.2(2) . . ?
C22 O5 C23 111.6(3) . . ?
C22 O5 Ca1 116.2(2) . . ?
C23 O5 Ca1 117.8(3) . . ?
C25 O6 C24 115.4(4) . . ?
C25 O6 Ca1 122.9(3) . . ?
C24 O6 Ca1 121.5(3) . . ?
C26 O7 C27 113.7(4) . . ?
C26 O7 Ca1 117.0(3) . . ?
C27 O7 Ca1 115.2(3) . . ?
C28 O8 C17 111.0(3) . . ?
C28 O8 Ca1 118.7(3) . . ?
C17 O8 Ca1 119.2(2) . . ?
O1 C1 C2 116.0(4) . . ?
O1 C1 S1 124.0(4) . . ?
C2 C1 S1 120.0(3) . . ?
C3 C2 C7 117.9(4) . . ?
C3 C2 C1 122.0(4) . . ?
C7 C2 C1 120.1(4) . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H1 119.5 . . ?
C2 C3 H1 119.5 . . ?
C5 C4 C3 121.2(5) . . ?
C5 C4 H2 119.4 . . ?
C3 C4 H2 119.4 . . ?
C4 C5 C6 118.0(5) . . ?
C4 C5 C8 120.9(5) . . ?
C6 C5 C8 121.0(5) . . ?
C7 C6 C5 121.0(5) . . ?
C7 C6 H3 119.5 . . ?
C5 C6 H3 119.5 . . ?
C6 C7 C2 120.8(5) . . ?
C6 C7 H4 119.6 . . ?
C2 C7 H4 119.6 . . ?
C5 C8 H5 109.5 . . ?
C5 C8 H6 109.5 . . ?
H5 C8 H6 109.5 . . ?
C5 C8 H7 109.5 . . ?
H5 C8 H7 109.5 . . ?
H6 C8 H7 109.5 . . ?
O2 C9 C10 117.3(4) . . ?
O2 C9 S2 121.3(3) . . ?
C10 C9 S2 121.3(3) . . ?
O2 C9 Ca1 50.5(2) . . ?
C10 C9 Ca1 161.5(3) . . ?
S2 C9 Ca1 72.26(15) . . ?
C11 C10 C15 118.0(4) . . ?
C11 C10 C9 122.5(4) . . ?
C15 C10 C9 119.5(4) . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H8 119.9 . . ?
C10 C11 H8 119.9 . . ?
C13 C12 C11 122.3(4) . . ?
C13 C12 H9 118.8 . . ?
C11 C12 H9 118.8 . . ?
C12 C13 C14 117.4(4) . . ?
C12 C13 C16 121.1(4) . . ?
C14 C13 C16 121.5(4) . . ?
C15 C14 C13 120.8(4) . . ?
C15 C14 H10 119.6 . . ?
C13 C14 H10 119.6 . . ?
C14 C15 C10 121.1(4) . . ?
C14 C15 H11 119.4 . . ?
C10 C15 H11 119.4 . . ?
C13 C16 H12 109.5 . . ?
C13 C16 H13 109.5 . . ?
H12 C16 H13 109.5 . . ?
C13 C16 H14 109.5 . . ?
H12 C16 H14 109.5 . . ?
H13 C16 H14 109.5 . . ?
O8 C17 C18 108.3(4) . . ?
O8 C17 H15 110.0 . . ?
C18 C17 H15 110.0 . . ?
O8 C17 H16 110.0 . . ?
C18 C17 H16 110.0 . . ?
H15 C17 H16 108.4 . . ?
O3 C18 C17 106.9(4) . . ?
O3 C18 H17 110.4 . . ?
C17 C18 H17 110.4 . . ?
O3 C18 H18 110.4 . . ?
C17 C18 H18 110.4 . . ?
H17 C18 H18 108.6 . . ?
O3 C19 C20 106.2(4) . . ?
O3 C19 H19 110.5 . . ?
C20 C19 H19 110.5 . . ?
O3 C19 H20 110.5 . . ?
C20 C19 H20 110.5 . . ?
H19 C19 H20 108.7 . . ?
O4 C20 C19 111.8(4) . . ?
O4 C20 H21 109.3 . . ?
C19 C20 H21 109.3 . . ?
O4 C20 H22 109.3 . . ?
C19 C20 H22 109.3 . . ?
H21 C20 H22 107.9 . . ?
O4 C21 C22 107.2(3) . . ?
O4 C21 H23 110.3 . . ?
C22 C21 H23 110.3 . . ?
O4 C21 H24 110.3 . . ?
C22 C21 H24 110.3 . . ?
H23 C21 H24 108.5 . . ?
O5 C22 C21 107.7(3) . . ?
O5 C22 H25 110.2 . . ?
C21 C22 H25 110.2 . . ?
O5 C22 H26 110.2 . . ?
C21 C22 H26 110.2 . . ?
H25 C22 H26 108.5 . . ?
O5 C23 C24 108.3(4) . . ?
O5 C23 H27 110.0 . . ?
C24 C23 H27 110.0 . . ?
O5 C23 H28 110.0 . . ?
C24 C23 H28 110.0 . . ?
H27 C23 H28 108.4 . . ?
O6 C24 C23 108.1(4) . . ?
O6 C24 H29 110.1 . . ?
C23 C24 H29 110.1 . . ?
O6 C24 H30 110.1 . . ?
C23 C24 H30 110.1 . . ?
H29 C24 H30 108.4 . . ?
O6 C25 C26 106.9(4) . . ?
O6 C25 H31 110.3 . . ?
C26 C25 H31 110.3 . . ?
O6 C25 H32 110.3 . . ?
C26 C25 H32 110.3 . . ?
H31 C25 H32 108.6 . . ?
O7 C26 C25 111.5(4) . . ?
O7 C26 H33 109.3 . . ?
C25 C26 H33 109.3 . . ?
O7 C26 H34 109.3 . . ?
C25 C26 H34 109.3 . . ?
H33 C26 H34 108.0 . . ?
O7 C27 C28 107.3(4) . . ?
O7 C27 H35 110.2 . . ?
C28 C27 H35 110.2 . . ?
O7 C27 H36 110.2 . . ?
C28 C27 H36 110.2 . . ?
H35 C27 H36 108.5 . . ?
O8 C28 C27 107.7(4) . . ?
O8 C28 H37 110.2 . . ?
C27 C28 H37 110.2 . . ?
O8 C28 H38 110.2 . . ?
C27 C28 H38 110.2 . . ?
H37 C28 H38 108.5 . . ?

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
O1 C1 C2 C3 -172.2(4) . . . . ?
S1 C1 C2 C3 6.6(6) . . . . ?
O1 C1 C2 C7 6.5(6) . . . . ?
S1 C1 C2 C7 -174.7(3) . . . . ?
C7 C2 C3 C4 0.6(7) . . . . ?
C1 C2 C3 C4 179.3(4) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C3 C4 C5 C6 -0.6(7) . . . . ?
C3 C4 C5 C8 -178.9(4) . . . . ?
C4 C5 C6 C7 0.6(7) . . . . ?
C8 C5 C6 C7 178.9(4) . . . . ?
C5 C6 C7 C2 0.0(7) . . . . ?
C3 C2 C7 C6 -0.7(6) . . . . ?
C1 C2 C7 C6 -179.3(4) . . . . ?
Ca1 O2 C9 C10 163.2(3) . . . . ?
Ca1 O2 C9 S2 -15.3(4) . . . . ?
Ca1 S2 C9 O2 12.4(3) . . . . ?
Ca1 S2 C9 C10 -166.1(3) . . . . ?
O2 C9 C10 C11 177.8(4) . . . . ?
S2 C9 C10 C11 -3.7(6) . . . . ?
Ca1 C9 C10 C11 -137.6(8) . . . . ?
O2 C9 C10 C15 -3.4(6) . . . . ?
S2 C9 C10 C15 175.1(3) . . . . ?
Ca1 C9 C10 C15 41.2(11) . . . . ?
C15 C10 C11 C12 -0.3(6) . . . . ?
C9 C10 C11 C12 178.5(4) . . . . ?
C10 C11 C12 C13 1.0(7) . . . . ?
C11 C12 C13 C14 -0.7(7) . . . . ?
C11 C12 C13 C16 -179.4(4) . . . . ?
C12 C13 C14 C15 -0.1(6) . . . . ?
C16 C13 C14 C15 178.6(4) . . . . ?
C13 C14 C15 C10 0.7(6) . . . . ?
C11 C10 C15 C14 -0.5(6) . . . . ?
C9 C10 C15 C14 -179.3(4) . . . . ?
C28 O8 C17 C18 179.3(4) . . . . ?
Ca1 O8 C17 C18 35.6(4) . . . . ?
C19 O3 C18 C17 -171.9(4) . . . . ?
Ca1 O3 C18 C17 55.5(4) . . . . ?
O8 C17 C18 O3 -58.4(5) . . . . ?
C18 O3 C19 C20 -177.3(4) . . . . ?
Ca1 O3 C19 C20 -44.9(4) . . . . ?
C21 O4 C20 C19 85.5(5) . . . . ?
Ca1 O4 C20 C19 -47.0(5) . . . . ?
O3 C19 C20 O4 60.9(5) . . . . ?
C20 O4 C21 C22 168.0(4) . . . . ?
Ca1 O4 C21 C22 -59.1(4) . . . . ?
C23 O5 C22 C21 -174.1(4) . . . . ?
Ca1 O5 C22 C21 -35.2(4) . . . . ?
O4 C21 C22 O5 61.0(5) . . . . ?
C22 O5 C23 C24 -172.5(4) . . . . ?
Ca1 O5 C23 C24 49.3(5) . . . . ?
C25 O6 C24 C23 -148.9(4) . . . . ?
Ca1 O6 C24 C23 35.9(5) . . . . ?
O5 C23 C24 O6 -52.9(5) . . . . ?
C24 O6 C25 C26 159.4(4) . . . . ?
Ca1 O6 C25 C26 -25.5(6) . . . . ?
C27 O7 C26 C25 86.9(5) . . . . ?
Ca1 O7 C26 C25 -51.2(5) . . . . ?
O6 C25 C26 O7 47.6(6) . . . . ?
C26 O7 C27 C28 167.4(4) . . . . ?
Ca1 O7 C27 C28 -53.7(5) . . . . ?
C17 O8 C28 C27 178.2(4) . . . . ?
Ca1 O8 C28 C27 -38.0(5) . . . . ?
O7 C27 C28 O8 58.0(5) . . . . ?

_refine_diff_density_max         0.326
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_14b
_database_code_depnum_ccdc_archive 'CCDC 790391'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H38 O8 Se2 Sr'
_chemical_formula_sum            'C28 H38 O8 Se2 Sr'
_chemical_formula_weight         748.12

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'
Se Se -0.0929 2.2259 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   7.686(2)
_cell_length_b                   13.944(2)
_cell_length_c                   14.556(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.17(2)
_cell_angle_gamma                90
_cell_volume                     1540.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      10.5
_cell_measurement_theta_max      12.3

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    4.159
_shelx_estimated_absorpt_T_min   0.490
_shelx_estimated_absorpt_T_max   0.538
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_standards_number         3
_diffrn_standards_interval_count 150
_diffrn_standards_decay_%        1.40
_diffrn_reflns_number            4646
_diffrn_reflns_av_unetI/netI     0.1511
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.035
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3516
_reflns_number_gt                1757
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0335P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3516
_refine_ls_number_parameters     179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1559
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1060
_refine_ls_wR_factor_gt          0.0813
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.0000 0.0000 0.0000 0.02426(18) Uani 1 2 d S . P . .
Se1 Se 0.07222(9) 0.16325(5) -0.17194(4) 0.0470(2) Uani 1 1 d . . . . .
O1 O 0.1826(5) 0.1573(3) 0.0153(3) 0.0401(10) Uani 1 1 d . . . . .
O2 O 0.2060(5) -0.1296(2) -0.0677(2) 0.0311(9) Uani 1 1 d . . . . .
O3 O 0.3211(4) -0.0400(2) 0.0979(2) 0.0286(8) Uani 1 1 d . . . . .
O4 O 0.0949(4) 0.0702(2) 0.1826(2) 0.0320(9) Uani 1 1 d . . . . .
C1 C 0.1569(6) 0.2114(4) -0.0538(4) 0.0311(13) Uani 1 1 d . . . . .
C2 C 0.1960(6) 0.3158(3) -0.0372(3) 0.0242(12) Uani 1 1 d . . . . .
C3 C 0.2648(7) 0.3484(4) 0.0510(3) 0.0307(13) Uani 1 1 d . . . . .
H1 H 0.2883 0.3039 0.1009 0.037 Uiso 1 1 calc R U . . .
C4 C 0.2995(7) 0.4441(4) 0.0677(4) 0.0353(14) Uani 1 1 d . . . . .
H2 H 0.3476 0.4642 0.1289 0.042 Uiso 1 1 calc R U . . .
C5 C 0.2661(7) 0.5119(4) -0.0024(4) 0.0342(13) Uani 1 1 d . . . . .
C6 C 0.1999(7) 0.4792(4) -0.0905(4) 0.0377(15) Uani 1 1 d . . . . .
H3 H 0.1756 0.5240 -0.1400 0.045 Uiso 1 1 calc R U . . .
C7 C 0.1680(7) 0.3829(4) -0.1088(4) 0.0330(13) Uani 1 1 d . . . . .
H4 H 0.1268 0.3624 -0.1707 0.040 Uiso 1 1 calc R U . . .
C8 C 0.2975(8) 0.6171(4) 0.0165(4) 0.0444(16) Uani 1 1 d . . . . .
H5 H 0.2067 0.6422 0.0503 0.067 Uiso 1 1 calc R U . . .
H6 H 0.2924 0.6515 -0.0426 0.067 Uiso 1 1 calc R U . . .
H7 H 0.4139 0.6262 0.0542 0.067 Uiso 1 1 calc R U . . .
C9 C 0.1836(8) -0.1429(4) -0.1665(4) 0.0424(16) Uani 1 1 d . . . . .
H8 H 0.2503 -0.2000 -0.1816 0.051 Uiso 1 1 calc R U . . .
H9 H 0.2284 -0.0862 -0.1963 0.051 Uiso 1 1 calc R U . . .
C10 C 0.3875(7) -0.1326(4) -0.0273(4) 0.0360(14) Uani 1 1 d . . . . .
H10 H 0.4507 -0.0772 -0.0490 0.043 Uiso 1 1 calc R U . . .
H11 H 0.4425 -0.1922 -0.0459 0.043 Uiso 1 1 calc R U . . .
C11 C 0.3988(7) -0.1292(4) 0.0764(4) 0.0374(14) Uani 1 1 d . . . . .
H12 H 0.3340 -0.1838 0.0982 0.045 Uiso 1 1 calc R U . . .
H13 H 0.5233 -0.1325 0.1070 0.045 Uiso 1 1 calc R U . . .
C12 C 0.3555(7) -0.0217(4) 0.1952(3) 0.0346(14) Uani 1 1 d . . . . .
H14 H 0.4841 -0.0221 0.2174 0.042 Uiso 1 1 calc R U . . .
H15 H 0.3007 -0.0721 0.2290 0.042 Uiso 1 1 calc R U . . .
C13 C 0.2800(7) 0.0745(4) 0.2132(3) 0.0359(14) Uani 1 1 d . . . . .
H16 H 0.3050 0.0898 0.2804 0.043 Uiso 1 1 calc R U . . .
H17 H 0.3332 0.1250 0.1787 0.043 Uiso 1 1 calc R U . . .
C14 C 0.0088(8) 0.1562(4) 0.2017(4) 0.0410(15) Uani 1 1 d . . . . .
H18 H 0.0554 0.2111 0.1699 0.049 Uiso 1 1 calc R U . . .
H19 H 0.0282 0.1690 0.2695 0.049 Uiso 1 1 calc R U . . .


_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 O1 2.594(4) . ?
Sr1 O1 2.594(4) 3 ?
Sr1 O2 2.692(3) 3 ?
Sr1 O2 2.692(3) . ?
Sr1 O3 2.704(3) 3 ?
Sr1 O3 2.704(3) . ?
Sr1 O4 2.818(3) . ?
Sr1 O4 2.818(3) 3 ?
Sr1 C1 3.325(5) 3 ?
Sr1 C1 3.325(5) . ?
Sr1 Se1 3.4923(7) 3 ?
Sr1 Se1 3.4923(7) . ?
Se1 C1 1.864(5) . ?
O1 C1 1.247(6) . ?
O2 C10 1.426(6) . ?
O2 C9 1.432(6) . ?
O3 C12 1.422(5) . ?
O3 C11 1.436(6) . ?
O4 C14 1.418(6) . ?
O4 C13 1.422(6) . ?
C1 C2 1.498(7) . ?
C2 C3 1.385(7) . ?
C2 C7 1.392(7) . ?
C3 C4 1.374(7) . ?
C3 H1 0.9500 . ?
C4 C5 1.385(7) . ?
C4 H2 0.9500 . ?
C5 C6 1.380(7) . ?
C5 C8 1.505(7) . ?
C6 C7 1.383(7) . ?
C6 H3 0.9500 . ?
C7 H4 0.9500 . ?
C8 H5 0.9800 . ?
C8 H6 0.9800 . ?
C8 H7 0.9800 . ?
C9 C14 1.497(8) 3 ?
C9 H8 0.9900 . ?
C9 H9 0.9900 . ?
C10 C11 1.498(7) . ?
C10 H10 0.9900 . ?
C10 H11 0.9900 . ?
C11 H12 0.9900 . ?
C11 H13 0.9900 . ?
C12 C13 1.501(7) . ?
C12 H14 0.9900 . ?
C12 H15 0.9900 . ?
C13 H16 0.9900 . ?
C13 H17 0.9900 . ?
C14 C9 1.497(8) 3 ?
C14 H18 0.9900 . ?
C14 H19 0.9900 . ?

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 Sr1 O1 180.0 . 3 ?
O1 Sr1 O2 75.08(11) . 3 ?
O1 Sr1 O2 104.92(11) 3 3 ?
O1 Sr1 O2 104.92(11) . . ?
O1 Sr1 O2 75.08(11) 3 . ?
O2 Sr1 O2 180.0 3 . ?
O1 Sr1 O3 107.86(11) . 3 ?
O1 Sr1 O3 72.14(11) 3 3 ?
O2 Sr1 O3 60.91(10) 3 3 ?
O2 Sr1 O3 119.09(10) . 3 ?
O1 Sr1 O3 72.14(11) . . ?
O1 Sr1 O3 107.86(11) 3 . ?
O2 Sr1 O3 119.09(10) 3 . ?
O2 Sr1 O3 60.91(10) . . ?
O3 Sr1 O3 180.0 3 . ?
O1 Sr1 O4 64.54(10) . . ?
O1 Sr1 O4 115.46(10) 3 . ?
O2 Sr1 O4 60.00(10) 3 . ?
O2 Sr1 O4 120.00(10) . . ?
O3 Sr1 O4 120.19(10) 3 . ?
O3 Sr1 O4 59.81(10) . . ?
O1 Sr1 O4 115.46(10) . 3 ?
O1 Sr1 O4 64.54(10) 3 3 ?
O2 Sr1 O4 120.00(10) 3 3 ?
O2 Sr1 O4 60.00(10) . 3 ?
O3 Sr1 O4 59.81(10) 3 3 ?
O3 Sr1 O4 120.19(10) . 3 ?
O4 Sr1 O4 180.0 . 3 ?
O1 Sr1 C1 160.18(11) . 3 ?
O1 Sr1 C1 19.82(11) 3 3 ?
O2 Sr1 C1 104.62(11) 3 3 ?
O2 Sr1 C1 75.38(11) . 3 ?
O3 Sr1 C1 88.39(11) 3 3 ?
O3 Sr1 C1 91.61(11) . 3 ?
O4 Sr1 C1 97.75(11) . 3 ?
O4 Sr1 C1 82.25(11) 3 3 ?
O1 Sr1 C1 19.82(11) . . ?
O1 Sr1 C1 160.18(11) 3 . ?
O2 Sr1 C1 75.38(11) 3 . ?
O2 Sr1 C1 104.62(11) . . ?
O3 Sr1 C1 91.61(11) 3 . ?
O3 Sr1 C1 88.39(11) . . ?
O4 Sr1 C1 82.25(11) . . ?
O4 Sr1 C1 97.75(11) 3 . ?
C1 Sr1 C1 180.0 3 . ?
O1 Sr1 Se1 129.44(8) . 3 ?
O1 Sr1 Se1 50.56(8) 3 3 ?
O2 Sr1 Se1 90.30(7) 3 3 ?
O2 Sr1 Se1 89.70(7) . 3 ?
O3 Sr1 Se1 106.02(7) 3 3 ?
O3 Sr1 Se1 73.98(7) . 3 ?
O4 Sr1 Se1 66.25(7) . 3 ?
O4 Sr1 Se1 113.75(7) 3 3 ?
C1 Sr1 Se1 31.61(9) 3 3 ?
C1 Sr1 Se1 148.39(9) . 3 ?
O1 Sr1 Se1 50.56(8) . . ?
O1 Sr1 Se1 129.44(8) 3 . ?
O2 Sr1 Se1 89.70(7) 3 . ?
O2 Sr1 Se1 90.30(7) . . ?
O3 Sr1 Se1 73.98(7) 3 . ?
O3 Sr1 Se1 106.02(7) . . ?
O4 Sr1 Se1 113.75(7) . . ?
O4 Sr1 Se1 66.25(7) 3 . ?
C1 Sr1 Se1 148.39(9) 3 . ?
C1 Sr1 Se1 31.61(9) . . ?
Se1 Sr1 Se1 180.0 3 . ?
C1 Se1 Sr1 69.24(17) . . ?
C1 O1 Sr1 115.3(3) . . ?
C10 O2 C9 111.4(4) . . ?
C10 O2 Sr1 117.5(3) . . ?
C9 O2 Sr1 118.1(3) . . ?
C12 O3 C11 110.8(4) . . ?
C12 O3 Sr1 119.8(3) . . ?
C11 O3 Sr1 116.1(3) . . ?
C14 O4 C13 112.2(4) . . ?
C14 O4 Sr1 114.8(3) . . ?
C13 O4 Sr1 113.9(3) . . ?
O1 C1 C2 117.1(5) . . ?
O1 C1 Se1 120.9(4) . . ?
C2 C1 Se1 122.0(4) . . ?
O1 C1 Sr1 44.9(3) . . ?
C2 C1 Sr1 153.4(3) . . ?
Se1 C1 Sr1 79.16(17) . . ?
C3 C2 C7 117.6(5) . . ?
C3 C2 C1 120.4(5) . . ?
C7 C2 C1 122.0(5) . . ?
C4 C3 C2 121.2(5) . . ?
C4 C3 H1 119.4 . . ?
C2 C3 H1 119.4 . . ?
C3 C4 C5 121.6(5) . . ?
C3 C4 H2 119.2 . . ?
C5 C4 H2 119.2 . . ?
C6 C5 C4 117.2(5) . . ?
C6 C5 C8 121.1(5) . . ?
C4 C5 C8 121.7(5) . . ?
C5 C6 C7 121.8(5) . . ?
C5 C6 H3 119.1 . . ?
C7 C6 H3 119.1 . . ?
C6 C7 C2 120.5(5) . . ?
C6 C7 H4 119.8 . . ?
C2 C7 H4 119.8 . . ?
C5 C8 H5 109.5 . . ?
C5 C8 H6 109.5 . . ?
H5 C8 H6 109.5 . . ?
C5 C8 H7 109.5 . . ?
H5 C8 H7 109.5 . . ?
H6 C8 H7 109.5 . . ?
O2 C9 C14 108.3(4) . 3 ?
O2 C9 H8 110.0 . . ?
C14 C9 H8 110.0 3 . ?
O2 C9 H9 110.0 . . ?
C14 C9 H9 110.0 3 . ?
H8 C9 H9 108.4 . . ?
O2 C10 C11 108.1(4) . . ?
O2 C10 H10 110.1 . . ?
C11 C10 H10 110.1 . . ?
O2 C10 H11 110.1 . . ?
C11 C10 H11 110.1 . . ?
H10 C10 H11 108.4 . . ?
O3 C11 C10 106.7(4) . . ?
O3 C11 H12 110.4 . . ?
C10 C11 H12 110.4 . . ?
O3 C11 H13 110.4 . . ?
C10 C11 H13 110.4 . . ?
H12 C11 H13 108.6 . . ?
O3 C12 C13 108.6(4) . . ?
O3 C12 H14 110.0 . . ?
C13 C12 H14 110.0 . . ?
O3 C12 H15 110.0 . . ?
C13 C12 H15 110.0 . . ?
H14 C12 H15 108.4 . . ?
O4 C13 C12 107.6(4) . . ?
O4 C13 H16 110.2 . . ?
C12 C13 H16 110.2 . . ?
O4 C13 H17 110.2 . . ?
C12 C13 H17 110.2 . . ?
H16 C13 H17 108.5 . . ?
O4 C14 C9 107.1(4) . 3 ?
O4 C14 H18 110.3 . . ?
C9 C14 H18 110.3 3 . ?
O4 C14 H19 110.3 . . ?
C9 C14 H19 110.3 3 . ?
H18 C14 H19 108.5 . . ?

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
Sr1 O1 C1 C2 155.5(3) . . . . ?
Sr1 O1 C1 Se1 -24.1(5) . . . . ?
Sr1 Se1 C1 O1 17.1(4) . . . . ?
Sr1 Se1 C1 C2 -162.6(4) . . . . ?
O1 C1 C2 C3 2.7(7) . . . . ?
Se1 C1 C2 C3 -177.7(4) . . . . ?
Sr1 C1 C2 C3 43.4(10) . . . . ?
O1 C1 C2 C7 -178.4(5) . . . . ?
Se1 C1 C2 C7 1.3(7) . . . . ?
Sr1 C1 C2 C7 -137.6(6) . . . . ?
C7 C2 C3 C4 1.8(8) . . . . ?
C1 C2 C3 C4 -179.2(5) . . . . ?
C2 C3 C4 C5 0.6(8) . . . . ?
C3 C4 C5 C6 -1.4(8) . . . . ?
C3 C4 C5 C8 177.6(5) . . . . ?
C4 C5 C6 C7 -0.1(8) . . . . ?
C8 C5 C6 C7 -179.1(5) . . . . ?
C5 C6 C7 C2 2.4(9) . . . . ?
C3 C2 C7 C6 -3.2(8) . . . . ?
C1 C2 C7 C6 177.8(5) . . . . ?
C10 O2 C9 C14 170.2(4) . . . 3 ?
Sr1 O2 C9 C14 -49.4(5) . . . 3 ?
C9 O2 C10 C11 -173.8(4) . . . . ?
Sr1 O2 C10 C11 45.5(5) . . . . ?
C12 O3 C11 C10 -168.9(4) . . . . ?
Sr1 O3 C11 C10 50.0(5) . . . . ?
O2 C10 C11 O3 -61.3(5) . . . . ?
C11 O3 C12 C13 177.0(4) . . . . ?
Sr1 O3 C12 C13 -43.6(5) . . . . ?
C14 O4 C13 C12 176.4(4) . . . . ?
Sr1 O4 C13 C12 -51.0(4) . . . . ?
O3 C12 C13 O4 61.4(5) . . . . ?
C13 O4 C14 C9 179.9(4) . . . 3 ?
Sr1 O4 C14 C9 47.8(5) . . . 3 ?

_refine_diff_density_max         0.533
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.122

####################################################################### 
# 
# 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_10c
_database_code_depnum_ccdc_archive 'CCDC 790392'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H34 O9 S2 Sr'
_chemical_formula_sum            'C26 H34 O9 S2 Sr'
_chemical_formula_weight         642.27

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.606(2)
_cell_length_b                   14.452(2)
_cell_length_c                   22.606(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.51(2)
_cell_angle_gamma                90
_cell_volume                     2802.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    24
_cell_measurement_theta_min      10.1
_cell_measurement_theta_max      12.5

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    2.123
_shelx_estimated_absorpt_T_min   0.755
_shelx_estimated_absorpt_T_max   0.800
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         3
_diffrn_standards_interval_count 150
_diffrn_standards_decay_%        0.07
_diffrn_reflns_number            7016
_diffrn_reflns_av_unetI/netI     0.2926
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.292
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6441
_reflns_number_gt                2583
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0197P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6441
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2361
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.1511
_refine_ls_wR_factor_gt          0.1070
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_restrained_S_all      0.963
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.70787(8) 0.91436(5) 0.20937(3) 0.02433(17) Uani 1 1 d . . . . .
S1 S 0.9861(2) 0.79754(14) 0.26708(9) 0.0374(5) Uani 1 1 d . . . . .
S2 S 0.9806(2) 0.98604(15) 0.14667(9) 0.0370(5) Uani 1 1 d . . . . .
O1 O 0.8638(6) 0.9474(3) 0.3088(2) 0.0355(14) Uani 1 1 d . . . . .
O2 O 1.3600(6) 0.8958(4) 0.5283(2) 0.0433(15) Uani 1 1 d . . . . .
O3 O 0.7385(5) 1.0812(3) 0.1718(2) 0.0300(12) Uani 1 1 d . . . . .
O4 O 0.7935(6) 1.2961(3) -0.0683(2) 0.0403(14) Uani 1 1 d . . . . .
O5 O 0.6961(6) 0.7568(3) 0.1467(2) 0.0348(13) Uani 1 1 d . . . . .
O6 O 0.5944(5) 0.9207(4) 0.0901(2) 0.0325(12) Uani 1 1 d . . . . .
O7 O 0.4186(5) 0.9837(3) 0.1765(2) 0.0316(13) Uani 1 1 d . . . . .
O8 O 0.5059(5) 0.9483(3) 0.2915(2) 0.0311(13) Uani 1 1 d . . . . .
O9 O 0.5584(6) 0.7711(3) 0.2522(2) 0.0378(14) Uani 1 1 d . . . . .
C1 C 0.9622(9) 0.8838(5) 0.3173(3) 0.0308(19) Uani 1 1 d . . . . .
C2 C 1.0678(8) 0.8869(5) 0.3727(3) 0.0234(17) Uani 1 1 d . . . . .
C3 C 1.0821(8) 0.9691(5) 0.4051(3) 0.0320(19) Uani 1 1 d . . . . .
H1 H 1.0232 1.0215 0.3914 0.038 Uiso 1 1 calc R U . . .
C4 C 1.1808(9) 0.9763(5) 0.4571(3) 0.039(2) Uani 1 1 d . . . . .
H2 H 1.1917 1.0332 0.4781 0.046 Uiso 1 1 calc R U . . .
C5 C 1.2622(8) 0.8981(5) 0.4774(3) 0.0298(19) Uani 1 1 d . . . . .
C6 C 1.2468(9) 0.8142(5) 0.4470(3) 0.0314(19) Uani 1 1 d . . . . .
H3 H 1.3014 0.7609 0.4619 0.038 Uiso 1 1 calc R U . . .
C7 C 1.1507(8) 0.8095(5) 0.3947(3) 0.0278(18) Uani 1 1 d . . . . .
H4 H 1.1412 0.7527 0.3736 0.033 Uiso 1 1 calc R U . . .
C8 C 1.3735(10) 0.9790(6) 0.5647(3) 0.053(3) Uani 1 1 d . . . . .
H5 H 1.4172 1.0292 0.5421 0.079 Uiso 1 1 calc R U . . .
H6 H 1.4422 0.9667 0.6005 0.079 Uiso 1 1 calc R U . . .
H7 H 1.2702 0.9970 0.5761 0.079 Uiso 1 1 calc R U . . .
C9 C 0.8395(8) 1.0698(5) 0.1359(3) 0.0274(18) Uani 1 1 d . . . . .
C10 C 0.8358(8) 1.1306(5) 0.0830(3) 0.0281(18) Uani 1 1 d . . . . .
C11 C 0.9249(8) 1.1125(5) 0.0350(3) 0.0283(18) Uani 1 1 d . . . . .
H8 H 0.9946 1.0614 0.0377 0.034 Uiso 1 1 calc R U . . .
C12 C 0.9164(8) 1.1646(5) -0.0156(3) 0.0297(18) Uani 1 1 d . . . . .
H9 H 0.9773 1.1492 -0.0474 0.036 Uiso 1 1 calc R U . . .
C13 C 0.8163(8) 1.2410(5) -0.0195(3) 0.0294(18) Uani 1 1 d . . . . .
C14 C 0.7271(8) 1.2622(5) 0.0278(3) 0.0313(19) Uani 1 1 d . . . . .
H10 H 0.6595 1.3142 0.0257 0.038 Uiso 1 1 calc R U . . .
C15 C 0.7382(8) 1.2070(5) 0.0775(3) 0.0307(19) Uani 1 1 d . . . . .
H11 H 0.6767 1.2217 0.1093 0.037 Uiso 1 1 calc R U . . .
C16 C 0.8793(9) 1.2743(6) -0.1177(3) 0.050(3) Uani 1 1 d . . . . .
H12 H 0.9911 1.2751 -0.1054 0.076 Uiso 1 1 calc R U . . .
H13 H 0.8565 1.3201 -0.1492 0.076 Uiso 1 1 calc R U . . .
H14 H 0.8495 1.2126 -0.1326 0.076 Uiso 1 1 calc R U . . .
C17 C 0.6023(9) 0.7537(6) 0.0906(3) 0.039(2) Uani 1 1 d . . . . .
H15 H 0.4902 0.7503 0.0974 0.047 Uiso 1 1 calc R U . . .
H16 H 0.6299 0.6989 0.0674 0.047 Uiso 1 1 calc R U . . .
C18 C 0.6364(9) 0.8408(6) 0.0583(3) 0.045(2) Uani 1 1 d . . . . .
H17 H 0.7491 0.8433 0.0523 0.054 Uiso 1 1 calc R U . . .
H18 H 0.5781 0.8403 0.0188 0.054 Uiso 1 1 calc R U . . .
C19 C 0.4348(9) 0.9468(6) 0.0765(3) 0.041(2) Uani 1 1 d . . . . .
H19 H 0.3656 0.8931 0.0815 0.050 Uiso 1 1 calc R U . . .
H20 H 0.4189 0.9684 0.0350 0.050 Uiso 1 1 calc R U . . .
C20 C 0.3975(9) 1.0232(6) 0.1183(3) 0.040(2) Uani 1 1 d . . . . .
H21 H 0.4686 1.0763 0.1146 0.049 Uiso 1 1 calc R U . . .
H22 H 0.2888 1.0446 0.1098 0.049 Uiso 1 1 calc R U . . .
C21 C 0.3699(9) 1.0439(5) 0.2213(3) 0.037(2) Uani 1 1 d . . . . .
H23 H 0.2680 1.0722 0.2085 0.045 Uiso 1 1 calc R U . . .
H24 H 0.4471 1.0940 0.2294 0.045 Uiso 1 1 calc R U . . .
C22 C 0.3567(9) 0.9870(5) 0.2755(3) 0.038(2) Uani 1 1 d . . . . .
H25 H 0.3230 1.0259 0.3081 0.045 Uiso 1 1 calc R U . . .
H26 H 0.2790 0.9372 0.2674 0.045 Uiso 1 1 calc R U . . .
C23 C 0.5031(9) 0.8701(5) 0.3299(3) 0.038(2) Uani 1 1 d . . . . .
H27 H 0.4306 0.8827 0.3609 0.045 Uiso 1 1 calc R U . . .
H28 H 0.6084 0.8609 0.3500 0.045 Uiso 1 1 calc R U . . .
C24 C 0.4530(9) 0.7826(5) 0.2974(3) 0.038(2) Uani 1 1 d . . . . .
H29 H 0.4591 0.7290 0.3248 0.045 Uiso 1 1 calc R U . . .
H30 H 0.3445 0.7883 0.2797 0.045 Uiso 1 1 calc R U . . .
C25 C 0.5379(8) 0.6874(5) 0.2195(3) 0.038(2) Uani 1 1 d . . . . .
H31 H 0.4404 0.6899 0.1932 0.045 Uiso 1 1 calc R U . . .
H32 H 0.5315 0.6343 0.2468 0.045 Uiso 1 1 calc R U . . .
C26 C 0.6753(9) 0.6768(5) 0.1835(3) 0.039(2) Uani 1 1 d . . . . .
H33 H 0.7703 0.6675 0.2105 0.046 Uiso 1 1 calc R U . . .
H34 H 0.6607 0.6213 0.1580 0.046 Uiso 1 1 calc R U . . .


_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 O1 2.570(5) . ?
Sr1 O3 2.577(5) . ?
Sr1 O9 2.660(5) . ?
Sr1 O5 2.679(5) . ?
Sr1 O8 2.686(5) . ?
Sr1 O7 2.732(5) . ?
Sr1 O6 2.796(5) . ?
Sr1 S2 3.019(2) . ?
Sr1 C9 3.063(7) . ?
Sr1 S1 3.129(2) . ?
Sr1 C1 3.178(8) . ?
S1 C1 1.710(7) . ?
S2 C9 1.718(7) . ?
O1 C1 1.255(8) . ?
O2 C5 1.373(8) . ?
O2 C8 1.456(9) . ?
O3 C9 1.246(8) . ?
O4 C13 1.362(8) . ?
O4 C16 1.422(8) . ?
O5 C26 1.444(8) . ?
O5 C17 1.449(8) . ?
O6 C18 1.422(8) . ?
O6 C19 1.434(8) . ?
O7 C21 1.424(8) . ?
O7 C20 1.432(8) . ?
O8 C22 1.421(8) . ?
O8 C23 1.427(8) . ?
O9 C25 1.420(8) . ?
O9 C24 1.429(8) . ?
C1 C2 1.489(9) . ?
C2 C3 1.395(9) . ?
C2 C7 1.398(9) . ?
C3 C4 1.400(9) . ?
C3 H1 0.9500 . ?
C4 C5 1.388(10) . ?
C4 H2 0.9500 . ?
C5 C6 1.393(10) . ?
C6 C7 1.390(9) . ?
C6 H3 0.9500 . ?
C7 H4 0.9500 . ?
C8 H5 0.9800 . ?
C8 H6 0.9800 . ?
C8 H7 0.9800 . ?
C9 C10 1.482(9) . ?
C10 C15 1.386(9) . ?
C10 C11 1.403(9) . ?
C11 C12 1.365(9) . ?
C11 H8 0.9500 . ?
C12 C13 1.399(10) . ?
C12 H9 0.9500 . ?
C13 C14 1.400(9) . ?
C14 C15 1.375(9) . ?
C14 H10 0.9500 . ?
C15 H11 0.9500 . ?
C16 H12 0.9800 . ?
C16 H13 0.9800 . ?
C16 H14 0.9800 . ?
C17 C18 1.496(10) . ?
C17 H15 0.9900 . ?
C17 H16 0.9900 . ?
C18 H17 0.9900 . ?
C18 H18 0.9900 . ?
C19 C20 1.504(10) . ?
C19 H19 0.9900 . ?
C19 H20 0.9900 . ?
C20 H21 0.9900 . ?
C20 H22 0.9900 . ?
C21 C22 1.487(9) . ?
C21 H23 0.9900 . ?
C21 H24 0.9900 . ?
C22 H25 0.9900 . ?
C22 H26 0.9900 . ?
C23 C24 1.508(10) . ?
C23 H27 0.9900 . ?
C23 H28 0.9900 . ?
C24 H29 0.9900 . ?
C24 H30 0.9900 . ?
C25 C26 1.494(10) . ?
C25 H31 0.9900 . ?
C25 H32 0.9900 . ?
C26 H33 0.9900 . ?
C26 H34 0.9900 . ?

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 Sr1 O3 93.09(15) . . ?
O1 Sr1 O9 93.50(15) . . ?
O3 Sr1 O9 155.96(15) . . ?
O1 Sr1 O5 128.02(15) . . ?
O3 Sr1 O5 128.45(15) . . ?
O9 Sr1 O5 62.05(15) . . ?
O1 Sr1 O8 71.54(15) . . ?
O3 Sr1 O8 98.34(15) . . ?
O9 Sr1 O8 62.17(15) . . ?
O5 Sr1 O8 121.40(15) . . ?
O1 Sr1 O7 124.87(15) . . ?
O3 Sr1 O7 71.45(14) . . ?
O9 Sr1 O7 85.87(15) . . ?
O5 Sr1 O7 99.90(15) . . ?
O8 Sr1 O7 59.72(14) . . ?
O1 Sr1 O6 162.93(15) . . ?
O3 Sr1 O6 71.88(14) . . ?
O9 Sr1 O6 103.52(15) . . ?
O5 Sr1 O6 61.44(15) . . ?
O8 Sr1 O6 117.68(14) . . ?
O7 Sr1 O6 58.93(14) . . ?
O1 Sr1 S2 88.57(12) . . ?
O3 Sr1 S2 54.61(11) . . ?
O9 Sr1 S2 148.65(12) . . ?
O5 Sr1 S2 92.40(12) . . ?
O8 Sr1 S2 146.20(11) . . ?
O7 Sr1 S2 118.16(11) . . ?
O6 Sr1 S2 76.21(10) . . ?
O1 Sr1 C9 98.50(17) . . ?
O3 Sr1 C9 23.57(16) . . ?
O9 Sr1 C9 168.01(16) . . ?
O5 Sr1 C9 109.69(17) . . ?
O8 Sr1 C9 121.85(17) . . ?
O7 Sr1 C9 87.22(17) . . ?
O6 Sr1 C9 64.50(16) . . ?
S2 Sr1 C9 32.81(14) . . ?
O1 Sr1 S1 53.57(11) . . ?
O3 Sr1 S1 123.19(11) . . ?
O9 Sr1 S1 78.72(12) . . ?
O5 Sr1 S1 75.99(11) . . ?
O8 Sr1 S1 109.02(11) . . ?
O7 Sr1 S1 164.21(11) . . ?
O6 Sr1 S1 128.12(11) . . ?
S2 Sr1 S1 77.48(6) . . ?
C9 Sr1 S1 108.55(14) . . ?
O1 Sr1 C1 22.15(16) . . ?
O3 Sr1 C1 107.51(16) . . ?
O9 Sr1 C1 86.33(16) . . ?
O5 Sr1 C1 106.44(17) . . ?
O8 Sr1 C1 86.48(17) . . ?
O7 Sr1 C1 144.86(17) . . ?
O6 Sr1 C1 155.82(17) . . ?
S2 Sr1 C1 83.94(14) . . ?
C9 Sr1 C1 104.87(18) . . ?
S1 Sr1 C1 31.44(13) . . ?
C1 S1 Sr1 75.9(3) . . ?
C9 S2 Sr1 75.0(3) . . ?
C1 O1 Sr1 107.3(4) . . ?
C5 O2 C8 118.2(6) . . ?
C9 O3 Sr1 100.7(4) . . ?
C13 O4 C16 117.1(6) . . ?
C26 O5 C17 113.2(5) . . ?
C26 O5 Sr1 112.2(4) . . ?
C17 O5 Sr1 119.0(4) . . ?
C18 O6 C19 112.5(6) . . ?
C18 O6 Sr1 112.2(4) . . ?
C19 O6 Sr1 118.1(4) . . ?
C21 O7 C20 112.8(6) . . ?
C21 O7 Sr1 110.1(4) . . ?
C20 O7 Sr1 116.3(4) . . ?
C22 O8 C23 114.1(6) . . ?
C22 O8 Sr1 121.1(4) . . ?
C23 O8 Sr1 108.6(4) . . ?
C25 O9 C24 114.3(6) . . ?
C25 O9 Sr1 121.1(4) . . ?
C24 O9 Sr1 121.5(4) . . ?
O1 C1 C2 117.8(6) . . ?
O1 C1 S1 123.2(6) . . ?
C2 C1 S1 118.9(6) . . ?
O1 C1 Sr1 50.5(4) . . ?
C2 C1 Sr1 168.4(5) . . ?
S1 C1 Sr1 72.7(3) . . ?
C3 C2 C7 118.2(6) . . ?
C3 C2 C1 119.3(6) . . ?
C7 C2 C1 122.4(6) . . ?
C2 C3 C4 121.8(7) . . ?
C2 C3 H1 119.1 . . ?
C4 C3 H1 119.1 . . ?
C5 C4 C3 118.3(7) . . ?
C5 C4 H2 120.9 . . ?
C3 C4 H2 120.9 . . ?
O2 C5 C4 123.8(7) . . ?
O2 C5 C6 114.9(7) . . ?
C4 C5 C6 121.3(7) . . ?
C7 C6 C5 119.3(7) . . ?
C7 C6 H3 120.4 . . ?
C5 C6 H3 120.4 . . ?
C6 C7 C2 121.1(7) . . ?
C6 C7 H4 119.5 . . ?
C2 C7 H4 119.5 . . ?
O2 C8 H5 109.5 . . ?
O2 C8 H6 109.5 . . ?
H5 C8 H6 109.5 . . ?
O2 C8 H7 109.5 . . ?
H5 C8 H7 109.5 . . ?
H6 C8 H7 109.5 . . ?
O3 C9 C10 118.4(7) . . ?
O3 C9 S2 121.5(6) . . ?
C10 C9 S2 120.1(6) . . ?
O3 C9 Sr1 55.8(4) . . ?
C10 C9 Sr1 152.5(5) . . ?
S2 C9 Sr1 72.2(2) . . ?
C15 C10 C11 116.3(7) . . ?
C15 C10 C9 121.2(7) . . ?
C11 C10 C9 122.4(7) . . ?
C12 C11 C10 123.3(7) . . ?
C12 C11 H8 118.4 . . ?
C10 C11 H8 118.4 . . ?
C11 C12 C13 118.7(7) . . ?
C11 C12 H9 120.6 . . ?
C13 C12 H9 120.6 . . ?
O4 C13 C12 124.2(7) . . ?
O4 C13 C14 116.0(7) . . ?
C12 C13 C14 119.7(7) . . ?
C15 C14 C13 119.4(7) . . ?
C15 C14 H10 120.3 . . ?
C13 C14 H10 120.3 . . ?
C14 C15 C10 122.5(7) . . ?
C14 C15 H11 118.7 . . ?
C10 C15 H11 118.7 . . ?
O4 C16 H12 109.5 . . ?
O4 C16 H13 109.5 . . ?
H12 C16 H13 109.5 . . ?
O4 C16 H14 109.5 . . ?
H12 C16 H14 109.5 . . ?
H13 C16 H14 109.5 . . ?
O5 C17 C18 106.5(6) . . ?
O5 C17 H15 110.4 . . ?
C18 C17 H15 110.4 . . ?
O5 C17 H16 110.4 . . ?
C18 C17 H16 110.4 . . ?
H15 C17 H16 108.6 . . ?
O6 C18 C17 111.6(6) . . ?
O6 C18 H17 109.3 . . ?
C17 C18 H17 109.3 . . ?
O6 C18 H18 109.3 . . ?
C17 C18 H18 109.3 . . ?
H17 C18 H18 108.0 . . ?
O6 C19 C20 107.9(6) . . ?
O6 C19 H19 110.1 . . ?
C20 C19 H19 110.1 . . ?
O6 C19 H20 110.1 . . ?
C20 C19 H20 110.1 . . ?
H19 C19 H20 108.4 . . ?
O7 C20 C19 105.4(6) . . ?
O7 C20 H21 110.7 . . ?
C19 C20 H21 110.7 . . ?
O7 C20 H22 110.7 . . ?
C19 C20 H22 110.7 . . ?
H21 C20 H22 108.8 . . ?
O7 C21 C22 107.1(6) . . ?
O7 C21 H23 110.3 . . ?
C22 C21 H23 110.3 . . ?
O7 C21 H24 110.3 . . ?
C22 C21 H24 110.3 . . ?
H23 C21 H24 108.6 . . ?
O8 C22 C21 107.6(6) . . ?
O8 C22 H25 110.2 . . ?
C21 C22 H25 110.2 . . ?
O8 C22 H26 110.2 . . ?
C21 C22 H26 110.2 . . ?
H25 C22 H26 108.5 . . ?
O8 C23 C24 112.7(6) . . ?
O8 C23 H27 109.1 . . ?
C24 C23 H27 109.1 . . ?
O8 C23 H28 109.1 . . ?
C24 C23 H28 109.1 . . ?
H27 C23 H28 107.8 . . ?
O9 C24 C23 105.9(6) . . ?
O9 C24 H29 110.6 . . ?
C23 C24 H29 110.6 . . ?
O9 C24 H30 110.6 . . ?
C23 C24 H30 110.6 . . ?
H29 C24 H30 108.7 . . ?
O9 C25 C26 107.4(6) . . ?
O9 C25 H31 110.2 . . ?
C26 C25 H31 110.2 . . ?
O9 C25 H32 110.2 . . ?
C26 C25 H32 110.2 . . ?
H31 C25 H32 108.5 . . ?
O5 C26 C25 111.8(6) . . ?
O5 C26 H33 109.3 . . ?
C25 C26 H33 109.3 . . ?
O5 C26 H34 109.3 . . ?
C25 C26 H34 109.3 . . ?
H33 C26 H34 107.9 . . ?

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
Sr1 O1 C1 C2 -179.8(5) . . . . ?
Sr1 O1 C1 S1 3.3(7) . . . . ?
Sr1 S1 C1 O1 -2.7(6) . . . . ?
Sr1 S1 C1 C2 -179.5(6) . . . . ?
O1 C1 C2 C3 -15.9(10) . . . . ?
S1 C1 C2 C3 161.1(5) . . . . ?
Sr1 C1 C2 C3 -17(3) . . . . ?
O1 C1 C2 C7 162.2(6) . . . . ?
S1 C1 C2 C7 -20.8(9) . . . . ?
Sr1 C1 C2 C7 161(2) . . . . ?
C7 C2 C3 C4 2.4(11) . . . . ?
C1 C2 C3 C4 -179.4(7) . . . . ?
C2 C3 C4 C5 -1.9(11) . . . . ?
C8 O2 C5 C4 3.0(11) . . . . ?
C8 O2 C5 C6 -175.7(6) . . . . ?
C3 C4 C5 O2 -178.7(7) . . . . ?
C3 C4 C5 C6 -0.1(11) . . . . ?
O2 C5 C6 C7 -179.8(6) . . . . ?
C4 C5 C6 C7 1.5(11) . . . . ?
C5 C6 C7 C2 -1.0(11) . . . . ?
C3 C2 C7 C6 -0.9(10) . . . . ?
C1 C2 C7 C6 -179.1(6) . . . . ?
Sr1 O3 C9 C10 148.4(5) . . . . ?
Sr1 O3 C9 S2 -31.7(6) . . . . ?
Sr1 S2 C9 O3 27.1(5) . . . . ?
Sr1 S2 C9 C10 -152.9(6) . . . . ?
O3 C9 C10 C15 9.4(10) . . . . ?
S2 C9 C10 C15 -170.5(5) . . . . ?
Sr1 C9 C10 C15 79.1(12) . . . . ?
O3 C9 C10 C11 -167.9(6) . . . . ?
S2 C9 C10 C11 12.1(9) . . . . ?
Sr1 C9 C10 C11 -98.2(12) . . . . ?
C15 C10 C11 C12 -1.4(10) . . . . ?
C9 C10 C11 C12 176.1(7) . . . . ?
C10 C11 C12 C13 1.3(11) . . . . ?
C16 O4 C13 C12 -0.8(10) . . . . ?
C16 O4 C13 C14 -178.1(6) . . . . ?
C11 C12 C13 O4 -177.5(7) . . . . ?
C11 C12 C13 C14 -0.3(10) . . . . ?
O4 C13 C14 C15 177.0(6) . . . . ?
C12 C13 C14 C15 -0.5(10) . . . . ?
C13 C14 C15 C10 0.4(11) . . . . ?
C11 C10 C15 C14 0.5(10) . . . . ?
C9 C10 C15 C14 -177.0(6) . . . . ?
C26 O5 C17 C18 179.8(6) . . . . ?
Sr1 O5 C17 C18 44.8(7) . . . . ?
C19 O6 C18 C17 -87.5(8) . . . . ?
Sr1 O6 C18 C17 48.5(7) . . . . ?
O5 C17 C18 O6 -61.5(8) . . . . ?
C18 O6 C19 C20 172.4(6) . . . . ?
Sr1 O6 C19 C20 39.2(7) . . . . ?
C21 O7 C20 C19 -173.0(6) . . . . ?
Sr1 O7 C20 C19 58.5(6) . . . . ?
O6 C19 C20 O7 -61.9(7) . . . . ?
C20 O7 C21 C22 164.8(6) . . . . ?
Sr1 O7 C21 C22 -63.5(6) . . . . ?
C23 O8 C22 C21 -160.9(6) . . . . ?
Sr1 O8 C22 C21 -28.3(7) . . . . ?
O7 C21 C22 O8 59.9(7) . . . . ?
C22 O8 C23 C24 78.3(8) . . . . ?
Sr1 O8 C23 C24 -60.0(7) . . . . ?
C25 O9 C24 C23 175.1(6) . . . . ?
Sr1 O9 C24 C23 -24.6(7) . . . . ?
O8 C23 C24 O9 56.4(8) . . . . ?
C24 O9 C25 C26 -168.4(6) . . . . ?
Sr1 O9 C25 C26 31.2(7) . . . . ?
C17 O5 C26 C25 -84.9(7) . . . . ?
Sr1 O5 C26 C25 53.1(7) . . . . ?
O9 C25 C26 O5 -55.0(8) . . . . ?

_refine_diff_density_max         0.597
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.132

####################################################################### 
# 
# 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_12b
_database_code_depnum_ccdc_archive 'CCDC 790389'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H38 Ba O8 S2, C3 H6 O'
_chemical_formula_sum            'C31 H44 Ba O9 S2'
_chemical_formula_weight         762.12

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'
Ba Ba -0.3244 2.2819 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.490(2)
_cell_length_b                   16.0320(10)
_cell_length_c                   8.482(2)
_cell_angle_alpha                94.83(2)
_cell_angle_beta                 93.13(2)
_cell_angle_gamma                107.059(8)
_cell_volume                     1741.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      10.1
_cell_measurement_theta_max      12.5

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.308
_shelx_estimated_absorpt_T_min   0.727
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         3
_diffrn_standards_interval_count 150
_diffrn_standards_decay_%        0.15
_diffrn_reflns_number            8520
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_theta_min         2.359
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7982
_reflns_number_gt                6662
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0207P)²+0.3827P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7982
_refine_ls_number_parameters     392
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0681
_refine_ls_wR_factor_gt          0.0629
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.01697(2) 0.25889(2) 0.19429(2) 0.02263(5) Uani 1 1 d . . . . .
S1 S 0.12289(6) 0.12948(5) 0.39777(9) 0.03673(17) Uani 1 1 d . . . . .
S2 S -0.15168(7) 0.36817(6) 0.17322(11) 0.0485(2) Uani 1 1 d . . . . .
O1 O 0.21037(16) 0.23041(14) 0.1880(3) 0.0441(6) Uani 1 1 d . . . . .
O2 O -0.14785(16) 0.24401(14) -0.0426(2) 0.0389(5) Uani 1 1 d . . . . .
O3 O 0.17589(15) 0.41570(12) 0.1770(2) 0.0327(4) Uani 1 1 d . . . . .
O4 O 0.05797(16) 0.39988(13) 0.4387(2) 0.0353(5) Uani 1 1 d . . . . .
O5 O -0.07591(16) 0.23507(13) 0.4856(2) 0.0349(5) Uani 1 1 d . . . . .
O6 O -0.14345(15) 0.10529(12) 0.2193(2) 0.0326(4) Uani 1 1 d . . . . .
O7 O -0.01451(15) 0.11659(12) -0.0379(2) 0.0300(4) Uani 1 1 d . . . . .
O8 O 0.10964(15) 0.28951(12) -0.0922(2) 0.0296(4) Uani 1 1 d . . . . .
O9 O 0.6015(3) 0.5015(2) 0.2635(5) 0.0901(11) Uani 1 1 d . . . . .
C1 C 0.2143(2) 0.17120(17) 0.2705(3) 0.0266(6) Uani 1 1 d . . . . .
C2 C 0.3058(2) 0.13532(17) 0.2542(3) 0.0257(5) Uani 1 1 d . . . . .
C3 C 0.3780(2) 0.16876(19) 0.1478(4) 0.0351(7) Uani 1 1 d . . . . .
H1 H 0.3684 0.2123 0.0844 0.042 Uiso 1 1 calc R U . . .
C4 C 0.4643(2) 0.1391(2) 0.1333(4) 0.0435(8) Uani 1 1 d . . . . .
H2 H 0.5138 0.1639 0.0617 0.052 Uiso 1 1 calc R U . . .
C5 C 0.4800(2) 0.0744(2) 0.2204(4) 0.0396(7) Uani 1 1 d . . . . .
C6 C 0.4062(3) 0.0399(2) 0.3235(4) 0.0438(8) Uani 1 1 d . . . . .
H3 H 0.4143 -0.0054 0.3835 0.053 Uiso 1 1 calc R U . . .
C7 C 0.3205(2) 0.0700(2) 0.3412(4) 0.0363(7) Uani 1 1 d . . . . .
H4 H 0.2714 0.0456 0.4137 0.044 Uiso 1 1 calc R U . . .
C8 C 0.5743(3) 0.0424(3) 0.2031(5) 0.0603(11) Uani 1 1 d . . . . .
H5 H 0.5542 -0.0133 0.1348 0.090 Uiso 1 1 calc R U . . .
H6 H 0.6017 0.0338 0.3079 0.090 Uiso 1 1 calc R U . . .
H7 H 0.6279 0.0861 0.1552 0.090 Uiso 1 1 calc R U . . .
C9 C -0.1980(2) 0.29216(18) 0.0112(3) 0.0286(6) Uani 1 1 d . . . . .
C10 C -0.3029(2) 0.28272(17) -0.0714(3) 0.0266(5) Uani 1 1 d . . . . .
C11 C -0.3432(2) 0.2175(2) -0.1967(4) 0.0385(7) Uani 1 1 d . . . . .
H8 H -0.3047 0.1787 -0.2273 0.046 Uiso 1 1 calc R U . . .
C12 C -0.4390(2) 0.2081(2) -0.2781(4) 0.0447(8) Uani 1 1 d . . . . .
H9 H -0.4647 0.1634 -0.3638 0.054 Uiso 1 1 calc R U . . .
C13 C -0.4975(2) 0.2637(2) -0.2349(4) 0.0403(7) Uani 1 1 d . . . . .
C14 C -0.4576(2) 0.32821(19) -0.1099(4) 0.0356(7) Uani 1 1 d . . . . .
H10 H -0.4962 0.3670 -0.0795 0.043 Uiso 1 1 calc R U . . .
C15 C -0.3622(2) 0.33761(17) -0.0275(3) 0.0297(6) Uani 1 1 d . . . . .
H11 H -0.3373 0.3818 0.0594 0.036 Uiso 1 1 calc R U . . .
C16 C -0.6028(3) 0.2523(3) -0.3199(5) 0.0597(10) Uani 1 1 d . . . . .
H12 H -0.6553 0.2050 -0.2782 0.090 Uiso 1 1 calc R U . . .
H13 H -0.6004 0.2376 -0.4339 0.090 Uiso 1 1 calc R U . . .
H14 H -0.6209 0.3071 -0.3028 0.090 Uiso 1 1 calc R U . . .
C17 C 0.1733(3) 0.49058(19) 0.2770(4) 0.0430(8) Uani 1 1 d . . . . .
H15 H 0.1160 0.5123 0.2376 0.052 Uiso 1 1 calc R U . . .
H16 H 0.2396 0.5381 0.2775 0.052 Uiso 1 1 calc R U . . .
C18 C 0.1567(3) 0.46451(19) 0.4419(4) 0.0418(8) Uani 1 1 d . . . . .
H17 H 0.2124 0.4404 0.4793 0.050 Uiso 1 1 calc R U . . .
H18 H 0.1589 0.5164 0.5156 0.050 Uiso 1 1 calc R U . . .
C19 C 0.0291(3) 0.3774(2) 0.5918(3) 0.0428(8) Uani 1 1 d . . . . .
H19 H 0.0305 0.4308 0.6606 0.051 Uiso 1 1 calc R U . . .
H20 H 0.0792 0.3508 0.6411 0.051 Uiso 1 1 calc R U . . .
C20 C -0.0779(3) 0.3137(2) 0.5766(4) 0.0434(8) Uani 1 1 d . . . . .
H21 H -0.1007 0.3005 0.6831 0.052 Uiso 1 1 calc R U . . .
H22 H -0.1276 0.3391 0.5231 0.052 Uiso 1 1 calc R U . . .
C21 C -0.1736(2) 0.1684(2) 0.4693(4) 0.0418(8) Uani 1 1 d . . . . .
H23 H -0.2264 0.1891 0.4122 0.050 Uiso 1 1 calc R U . . .
H24 H -0.1968 0.1550 0.5755 0.050 Uiso 1 1 calc R U . . .
C22 C -0.1629(2) 0.0875(2) 0.3788(4) 0.0385(7) Uani 1 1 d . . . . .
H25 H -0.1046 0.0706 0.4291 0.046 Uiso 1 1 calc R U . . .
H26 H -0.2275 0.0384 0.3795 0.046 Uiso 1 1 calc R U . . .
C23 C -0.1352(2) 0.03022(18) 0.1234(4) 0.0414(8) Uani 1 1 d . . . . .
H27 H -0.2006 -0.0185 0.1207 0.050 Uiso 1 1 calc R U . . .
H28 H -0.0777 0.0107 0.1692 0.050 Uiso 1 1 calc R U . . .
C24 C -0.1149(2) 0.05363(19) -0.0407(4) 0.0387(7) Uani 1 1 d . . . . .
H29 H -0.1178 0.0004 -0.1112 0.046 Uiso 1 1 calc R U . . .
H30 H -0.1689 0.0784 -0.0826 0.046 Uiso 1 1 calc R U . . .
C25 C 0.0077(2) 0.14441(19) -0.1912(3) 0.0337(6) Uani 1 1 d . . . . .
H31 H -0.0450 0.1712 -0.2305 0.040 Uiso 1 1 calc R U . . .
H32 H 0.0053 0.0933 -0.2671 0.040 Uiso 1 1 calc R U . . .
C26 C 0.1136(2) 0.20995(19) -0.1795(3) 0.0354(7) Uani 1 1 d . . . . .
H33 H 0.1649 0.1867 -0.1245 0.042 Uiso 1 1 calc R U . . .
H34 H 0.1354 0.2217 -0.2871 0.042 Uiso 1 1 calc R U . . .
C27 C 0.2091(2) 0.35496(19) -0.0738(4) 0.0354(7) Uani 1 1 d . . . . .
H35 H 0.2331 0.3692 -0.1793 0.043 Uiso 1 1 calc R U . . .
H36 H 0.2608 0.3328 -0.0173 0.043 Uiso 1 1 calc R U . . .
C28 C 0.1993(3) 0.43539(19) 0.0192(4) 0.0422(8) Uani 1 1 d . . . . .
H37 H 0.2652 0.4837 0.0227 0.051 Uiso 1 1 calc R U . . .
H38 H 0.1432 0.4544 -0.0324 0.051 Uiso 1 1 calc R U . . .
C29 C 0.5430(3) 0.4392(3) 0.3125(5) 0.0580(10) Uani 1 1 d . . . . .
C30 C 0.5830(3) 0.3731(3) 0.3870(5) 0.0697(12) Uani 1 1 d . . . . .
H39 H 0.6571 0.3846 0.3711 0.105 Uiso 1 1 calc R U . . .
H40 H 0.5443 0.3141 0.3380 0.105 Uiso 1 1 calc R U . . .
H41 H 0.5741 0.3772 0.5010 0.105 Uiso 1 1 calc R U . . .
C31 C 0.4282(3) 0.4235(3) 0.3016(6) 0.0832(15) Uani 1 1 d . . . . .
H42 H 0.4114 0.4708 0.2505 0.125 Uiso 1 1 calc R U . . .
H43 H 0.4040 0.4221 0.4085 0.125 Uiso 1 1 calc R U . . .
H44 H 0.3937 0.3672 0.2387 0.125 Uiso 1 1 calc R U . . .


_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 O1 2.780(2) . ?
Ba1 O6 2.7935(19) . ?
Ba1 O7 2.8014(19) . ?
Ba1 O3 2.8057(19) . ?
Ba1 O8 2.808(2) . ?
Ba1 O5 2.835(2) . ?
Ba1 O4 2.840(2) . ?
Ba1 O2 2.856(2) . ?
Ba1 S2 3.2595(9) . ?
Ba1 S1 3.3761(9) . ?
Ba1 C1 3.412(3) . ?
Ba1 C9 3.415(3) . ?
S1 C1 1.707(3) . ?
S2 C9 1.715(3) . ?
O1 C1 1.237(3) . ?
O2 C9 1.242(3) . ?
O3 C17 1.421(3) . ?
O3 C28 1.432(4) . ?
O4 C19 1.421(4) . ?
O4 C18 1.425(4) . ?
O5 C21 1.423(4) . ?
O5 C20 1.429(3) . ?
O6 C22 1.428(3) . ?
O6 C23 1.430(3) . ?
O7 C25 1.429(3) . ?
O7 C24 1.430(3) . ?
O8 C27 1.432(3) . ?
O8 C26 1.437(3) . ?
O9 C29 1.199(5) . ?
C1 C2 1.516(4) . ?
C2 C7 1.384(4) . ?
C2 C3 1.386(4) . ?
C3 C4 1.388(4) . ?
C3 H1 0.9500 . ?
C4 C5 1.381(4) . ?
C4 H2 0.9500 . ?
C5 C6 1.384(5) . ?
C5 C8 1.514(4) . ?
C6 C7 1.387(4) . ?
C6 H3 0.9500 . ?
C7 H4 0.9500 . ?
C8 H5 0.9800 . ?
C8 H6 0.9800 . ?
C8 H7 0.9800 . ?
C9 C10 1.504(4) . ?
C10 C11 1.391(4) . ?
C10 C15 1.394(4) . ?
C11 C12 1.392(4) . ?
C11 H8 0.9500 . ?
C12 C13 1.392(4) . ?
C12 H9 0.9500 . ?
C13 C14 1.382(4) . ?
C13 C16 1.512(4) . ?
C14 C15 1.393(4) . ?
C14 H10 0.9500 . ?
C15 H11 0.9500 . ?
C16 H12 0.9800 . ?
C16 H13 0.9800 . ?
C16 H14 0.9800 . ?
C17 C18 1.502(5) . ?
C17 H15 0.9900 . ?
C17 H16 0.9900 . ?
C18 H17 0.9900 . ?
C18 H18 0.9900 . ?
C19 C20 1.496(5) . ?
C19 H19 0.9900 . ?
C19 H20 0.9900 . ?
C20 H21 0.9900 . ?
C20 H22 0.9900 . ?
C21 C22 1.499(4) . ?
C21 H23 0.9900 . ?
C21 H24 0.9900 . ?
C22 H25 0.9900 . ?
C22 H26 0.9900 . ?
C23 C24 1.491(5) . ?
C23 H27 0.9900 . ?
C23 H28 0.9900 . ?
C24 H29 0.9900 . ?
C24 H30 0.9900 . ?
C25 C26 1.497(4) . ?
C25 H31 0.9900 . ?
C25 H32 0.9900 . ?
C26 H33 0.9900 . ?
C26 H34 0.9900 . ?
C27 C28 1.498(4) . ?
C27 H35 0.9900 . ?
C27 H36 0.9900 . ?
C28 H37 0.9900 . ?
C28 H38 0.9900 . ?
C29 C31 1.491(5) . ?
C29 C30 1.492(6) . ?
C30 H39 0.9800 . ?
C30 H40 0.9800 . ?
C30 H41 0.9800 . ?
C31 H42 0.9800 . ?
C31 H43 0.9800 . ?
C31 H44 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ba1 O6 112.55(6) . . ?
O1 Ba1 O7 75.72(7) . . ?
O6 Ba1 O7 61.22(6) . . ?
O1 Ba1 O3 68.58(6) . . ?
O6 Ba1 O3 178.23(6) . . ?
O7 Ba1 O3 120.54(6) . . ?
O1 Ba1 O8 65.66(6) . . ?
O6 Ba1 O8 120.92(6) . . ?
O7 Ba1 O8 61.72(6) . . ?
O3 Ba1 O8 60.71(6) . . ?
O1 Ba1 O5 115.26(6) . . ?
O6 Ba1 O5 60.88(6) . . ?
O7 Ba1 O5 120.38(6) . . ?
O3 Ba1 O5 117.48(6) . . ?
O8 Ba1 O5 177.75(6) . . ?
O1 Ba1 O4 101.39(7) . . ?
O6 Ba1 O4 119.11(6) . . ?
O7 Ba1 O4 176.68(6) . . ?
O3 Ba1 O4 59.15(6) . . ?
O8 Ba1 O4 118.77(6) . . ?
O5 Ba1 O4 59.19(6) . . ?
O1 Ba1 O2 133.84(7) . . ?
O6 Ba1 O2 71.05(6) . . ?
O7 Ba1 O2 66.29(6) . . ?
O3 Ba1 O2 109.26(6) . . ?
O8 Ba1 O2 73.56(6) . . ?
O5 Ba1 O2 106.33(6) . . ?
O4 Ba1 O2 117.02(6) . . ?
O1 Ba1 S2 157.18(5) . . ?
O6 Ba1 S2 90.14(4) . . ?
O7 Ba1 S2 115.81(4) . . ?
O3 Ba1 S2 88.80(4) . . ?
O8 Ba1 S2 101.27(5) . . ?
O5 Ba1 S2 77.16(5) . . ?
O4 Ba1 S2 67.47(5) . . ?
O2 Ba1 S2 49.83(4) . . ?
O1 Ba1 S1 48.83(5) . . ?
O6 Ba1 S1 73.49(4) . . ?
O7 Ba1 S1 80.23(4) . . ?
O3 Ba1 S1 106.79(5) . . ?
O8 Ba1 S1 110.35(4) . . ?
O5 Ba1 S1 71.25(4) . . ?
O4 Ba1 S1 96.66(5) . . ?
O2 Ba1 S1 139.69(5) . . ?
S2 Ba1 S1 148.38(2) . . ?
O1 Ba1 C1 19.89(6) . . ?
O6 Ba1 C1 95.58(6) . . ?
O7 Ba1 C1 74.21(6) . . ?
O3 Ba1 C1 85.27(6) . . ?
O8 Ba1 C1 82.85(6) . . ?
O5 Ba1 C1 98.44(6) . . ?
O4 Ba1 C1 102.52(6) . . ?
O2 Ba1 C1 140.03(6) . . ?
S2 Ba1 C1 169.97(5) . . ?
S1 Ba1 C1 29.13(5) . . ?
O1 Ba1 C9 151.83(7) . . ?
O6 Ba1 C9 75.45(6) . . ?
O7 Ba1 C9 86.16(6) . . ?
O3 Ba1 C9 104.21(6) . . ?
O8 Ba1 C9 86.86(6) . . ?
O5 Ba1 C9 92.43(6) . . ?
O4 Ba1 C9 97.13(7) . . ?
O2 Ba1 C9 20.46(6) . . ?
S2 Ba1 C9 29.66(5) . . ?
S1 Ba1 C9 148.91(5) . . ?
C1 Ba1 C9 160.33(7) . . ?
C1 S1 Ba1 76.59(9) . . ?
C9 S2 Ba1 80.20(10) . . ?
C1 O1 Ba1 110.25(18) . . ?
C9 O2 Ba1 106.05(17) . . ?
C17 O3 C28 112.5(2) . . ?
C17 O3 Ba1 117.25(17) . . ?
C28 O3 Ba1 114.74(16) . . ?
C19 O4 C18 113.4(2) . . ?
C19 O4 Ba1 116.49(17) . . ?
C18 O4 Ba1 115.54(17) . . ?
C21 O5 C20 113.1(2) . . ?
C21 O5 Ba1 112.78(17) . . ?
C20 O5 Ba1 115.41(17) . . ?
C22 O6 C23 112.2(2) . . ?
C22 O6 Ba1 114.17(17) . . ?
C23 O6 Ba1 113.96(16) . . ?
C25 O7 C24 112.0(2) . . ?
C25 O7 Ba1 111.99(15) . . ?
C24 O7 Ba1 113.13(16) . . ?
C27 O8 C26 111.7(2) . . ?
C27 O8 Ba1 113.62(16) . . ?
C26 O8 Ba1 112.26(15) . . ?
O1 C1 C2 116.7(2) . . ?
O1 C1 S1 123.4(2) . . ?
C2 C1 S1 119.9(2) . . ?
O1 C1 Ba1 49.86(14) . . ?
C2 C1 Ba1 163.40(18) . . ?
S1 C1 Ba1 74.28(9) . . ?
C7 C2 C3 118.3(3) . . ?
C7 C2 C1 122.7(3) . . ?
C3 C2 C1 119.1(2) . . ?
C2 C3 C4 120.5(3) . . ?
C2 C3 H1 119.8 . . ?
C4 C3 H1 119.8 . . ?
C5 C4 C3 121.7(3) . . ?
C5 C4 H2 119.2 . . ?
C3 C4 H2 119.2 . . ?
C4 C5 C6 117.4(3) . . ?
C4 C5 C8 121.1(3) . . ?
C6 C5 C8 121.4(3) . . ?
C5 C6 C7 121.5(3) . . ?
C5 C6 H3 119.3 . . ?
C7 C6 H3 119.3 . . ?
C2 C7 C6 120.6(3) . . ?
C2 C7 H4 119.7 . . ?
C6 C7 H4 119.7 . . ?
C5 C8 H5 109.5 . . ?
C5 C8 H6 109.5 . . ?
H5 C8 H6 109.5 . . ?
C5 C8 H7 109.5 . . ?
H5 C8 H7 109.5 . . ?
H6 C8 H7 109.5 . . ?
O2 C9 C10 117.8(3) . . ?
O2 C9 S2 122.5(2) . . ?
C10 C9 S2 119.7(2) . . ?
O2 C9 Ba1 53.48(14) . . ?
C10 C9 Ba1 165.93(18) . . ?
S2 C9 Ba1 70.14(9) . . ?
C11 C10 C15 117.9(3) . . ?
C11 C10 C9 119.7(2) . . ?
C15 C10 C9 122.3(3) . . ?
C10 C11 C12 121.3(3) . . ?
C10 C11 H8 119.4 . . ?
C12 C11 H8 119.4 . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H9 119.7 . . ?
C11 C12 H9 119.7 . . ?
C14 C13 C12 118.2(3) . . ?
C14 C13 C16 120.9(3) . . ?
C12 C13 C16 120.9(3) . . ?
C13 C14 C15 121.5(3) . . ?
C13 C14 H10 119.3 . . ?
C15 C14 H10 119.3 . . ?
C14 C15 C10 120.5(3) . . ?
C14 C15 H11 119.7 . . ?
C10 C15 H11 119.7 . . ?
C13 C16 H12 109.5 . . ?
C13 C16 H13 109.5 . . ?
H12 C16 H13 109.5 . . ?
C13 C16 H14 109.5 . . ?
H12 C16 H14 109.5 . . ?
H13 C16 H14 109.5 . . ?
O3 C17 C18 108.2(2) . . ?
O3 C17 H15 110.1 . . ?
C18 C17 H15 110.1 . . ?
O3 C17 H16 110.1 . . ?
C18 C17 H16 110.1 . . ?
H15 C17 H16 108.4 . . ?
O4 C18 C17 108.7(3) . . ?
O4 C18 H17 110.0 . . ?
C17 C18 H17 110.0 . . ?
O4 C18 H18 110.0 . . ?
C17 C18 H18 110.0 . . ?
H17 C18 H18 108.3 . . ?
O4 C19 C20 109.2(2) . . ?
O4 C19 H19 109.8 . . ?
C20 C19 H19 109.8 . . ?
O4 C19 H20 109.8 . . ?
C20 C19 H20 109.8 . . ?
H19 C19 H20 108.3 . . ?
O5 C20 C19 108.6(2) . . ?
O5 C20 H21 110.0 . . ?
C19 C20 H21 110.0 . . ?
O5 C20 H22 110.0 . . ?
C19 C20 H22 110.0 . . ?
H21 C20 H22 108.4 . . ?
O5 C21 C22 109.4(2) . . ?
O5 C21 H23 109.8 . . ?
C22 C21 H23 109.8 . . ?
O5 C21 H24 109.8 . . ?
C22 C21 H24 109.8 . . ?
H23 C21 H24 108.3 . . ?
O6 C22 C21 108.7(2) . . ?
O6 C22 H25 109.9 . . ?
C21 C22 H25 109.9 . . ?
O6 C22 H26 109.9 . . ?
C21 C22 H26 109.9 . . ?
H25 C22 H26 108.3 . . ?
O6 C23 C24 109.2(2) . . ?
O6 C23 H27 109.8 . . ?
C24 C23 H27 109.8 . . ?
O6 C23 H28 109.8 . . ?
C24 C23 H28 109.8 . . ?
H27 C23 H28 108.3 . . ?
O7 C24 C23 109.4(2) . . ?
O7 C24 H29 109.8 . . ?
C23 C24 H29 109.8 . . ?
O7 C24 H30 109.8 . . ?
C23 C24 H30 109.8 . . ?
H29 C24 H30 108.2 . . ?
O7 C25 C26 109.1(2) . . ?
O7 C25 H31 109.9 . . ?
C26 C25 H31 109.9 . . ?
O7 C25 H32 109.9 . . ?
C26 C25 H32 109.9 . . ?
H31 C25 H32 108.3 . . ?
O8 C26 C25 108.6(2) . . ?
O8 C26 H33 110.0 . . ?
C25 C26 H33 110.0 . . ?
O8 C26 H34 110.0 . . ?
C25 C26 H34 110.0 . . ?
H33 C26 H34 108.4 . . ?
O8 C27 C28 108.7(2) . . ?
O8 C27 H35 109.9 . . ?
C28 C27 H35 109.9 . . ?
O8 C27 H36 109.9 . . ?
C28 C27 H36 109.9 . . ?
H35 C27 H36 108.3 . . ?
O3 C28 C27 109.0(2) . . ?
O3 C28 H37 109.9 . . ?
C27 C28 H37 109.9 . . ?
O3 C28 H38 109.9 . . ?
C27 C28 H38 109.9 . . ?
H37 C28 H38 108.3 . . ?
O9 C29 C31 122.3(5) . . ?
O9 C29 C30 120.7(4) . . ?
C31 C29 C30 117.0(4) . . ?
C29 C30 H39 109.5 . . ?
C29 C30 H40 109.5 . . ?
H39 C30 H40 109.5 . . ?
C29 C30 H41 109.5 . . ?
H39 C30 H41 109.5 . . ?
H40 C30 H41 109.5 . . ?
C29 C31 H42 109.5 . . ?
C29 C31 H43 109.5 . . ?
H42 C31 H43 109.5 . . ?
C29 C31 H44 109.5 . . ?
H42 C31 H44 109.5 . . ?
H43 C31 H44 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
Ba1 O1 C1 C2 168.27(17) . . . . ?
Ba1 O1 C1 S1 -11.5(3) . . . . ?
Ba1 S1 C1 O1 9.1(2) . . . . ?
Ba1 S1 C1 C2 -170.6(2) . . . . ?
O1 C1 C2 C7 179.0(3) . . . . ?
S1 C1 C2 C7 -1.2(4) . . . . ?
Ba1 C1 C2 C7 -148.0(5) . . . . ?
O1 C1 C2 C3 -1.1(4) . . . . ?
S1 C1 C2 C3 178.7(2) . . . . ?
Ba1 C1 C2 C3 31.9(7) . . . . ?
C7 C2 C3 C4 -2.0(4) . . . . ?
C1 C2 C3 C4 178.1(3) . . . . ?
C2 C3 C4 C5 1.6(5) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
C3 C4 C5 C8 179.8(3) . . . . ?
C4 C5 C6 C7 -1.1(5) . . . . ?
C8 C5 C6 C7 179.1(3) . . . . ?
C3 C2 C7 C6 0.9(4) . . . . ?
C1 C2 C7 C6 -179.3(3) . . . . ?
C5 C6 C7 C2 0.7(5) . . . . ?
Ba1 O2 C9 C10 -166.93(18) . . . . ?
Ba1 O2 C9 S2 13.5(3) . . . . ?
Ba1 S2 C9 O2 -11.5(2) . . . . ?
Ba1 S2 C9 C10 168.9(2) . . . . ?
O2 C9 C10 C11 4.3(4) . . . . ?
S2 C9 C10 C11 -176.1(2) . . . . ?
Ba1 C9 C10 C11 -44.1(9) . . . . ?
O2 C9 C10 C15 -175.5(3) . . . . ?
S2 C9 C10 C15 4.1(4) . . . . ?
Ba1 C9 C10 C15 136.1(7) . . . . ?
C15 C10 C11 C12 1.2(4) . . . . ?
C9 C10 C11 C12 -178.6(3) . . . . ?
C10 C11 C12 C13 -0.5(5) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
C11 C12 C13 C16 -178.4(3) . . . . ?
C12 C13 C14 C15 -0.6(5) . . . . ?
C16 C13 C14 C15 178.0(3) . . . . ?
C13 C14 C15 C10 1.3(4) . . . . ?
C11 C10 C15 C14 -1.6(4) . . . . ?
C9 C10 C15 C14 178.3(3) . . . . ?
C28 O3 C17 C18 -175.6(3) . . . . ?
Ba1 O3 C17 C18 48.1(3) . . . . ?
C19 O4 C18 C17 -173.5(2) . . . . ?
Ba1 O4 C18 C17 48.3(3) . . . . ?
O3 C17 C18 O4 -63.1(3) . . . . ?
C18 O4 C19 C20 176.5(2) . . . . ?
Ba1 O4 C19 C20 -45.7(3) . . . . ?
C21 O5 C20 C19 177.7(2) . . . . ?
Ba1 O5 C20 C19 -50.4(3) . . . . ?
O4 C19 C20 O5 63.3(3) . . . . ?
C20 O5 C21 C22 -177.5(2) . . . . ?
Ba1 O5 C21 C22 49.2(3) . . . . ?
C23 O6 C22 C21 -178.3(2) . . . . ?
Ba1 O6 C22 C21 50.1(3) . . . . ?
O5 C21 C22 O6 -67.3(3) . . . . ?
C22 O6 C23 C24 -179.9(2) . . . . ?
Ba1 O6 C23 C24 -48.2(3) . . . . ?
C25 O7 C24 C23 -177.6(2) . . . . ?
Ba1 O7 C24 C23 -49.9(3) . . . . ?
O6 C23 C24 O7 66.4(3) . . . . ?
C24 O7 C25 C26 -180.0(2) . . . . ?
Ba1 O7 C25 C26 51.7(2) . . . . ?
C27 O8 C26 C25 179.0(2) . . . . ?
Ba1 O8 C26 C25 50.0(3) . . . . ?
O7 C25 C26 O8 -69.9(3) . . . . ?
C26 O8 C27 C28 -179.5(2) . . . . ?
Ba1 O8 C27 C28 -51.2(3) . . . . ?
C17 O3 C28 C27 175.4(2) . . . . ?
Ba1 O3 C28 C27 -47.1(3) . . . . ?
O8 C27 C28 O3 66.0(3) . . . . ?

_refine_diff_density_max         0.376
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.078

