# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_a150512c
_database_code_depnum_ccdc_archive 'CCDC 1478659'
_audit_update_record             
;
2016-05-09 deposited with the CCDC.
2016-07-05 downloaded from the CCDC.
;
_audit_creation_date             2015-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H26 O12 S'
_chemical_formula_sum            'C32 H26 O12 S'
_chemical_formula_weight         634.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S Zn'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7409(3)
_cell_length_b                   11.8595(3)
_cell_length_c                   11.9319(3)
_cell_angle_alpha                64.089(3)
_cell_angle_beta                 82.180(2)
_cell_angle_gamma                86.755(2)
_cell_volume                     1480.49(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9848
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      74.2520
_cell_measurement_theta_min      4.1340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.555
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15842
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.072
_diffrn_reflns_theta_max         67.072
_diffrn_reflns_theta_min         3.800
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   22.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4852   38.0000  -90.0000 72

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4852   38.0000    0.0000 82

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4852   38.0000 -180.0000 83

#__ type_ start__ end____ width___ exp.time_
  4 omega  -44.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4852   38.0000   90.0000 77

#__ type_ start__ end____ width___ exp.time_
  5 omega    6.00   34.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4852   87.0000  163.9878 28

#__ type_ start__ end____ width___ exp.time_
  6 omega   10.00   94.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4852   77.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega   13.00   89.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4852   57.0000   30.0000 76

#__ type_ start__ end____ width___ exp.time_
  8 omega    9.00   50.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4852   77.0000    0.0000 41

#__ type_ start__ end____ width___ exp.time_
  9 omega   46.00   84.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4852 -125.0000 -180.0000 38

#__ type_ start__ end____ width___ exp.time_
 10 omega   14.00   94.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4852   57.0000 -150.0000 80

#__ type_ start__ end____ width___ exp.time_
 11 omega   49.00   87.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4852 -125.0000    0.0000 38

#__ type_ start__ end____ width___ exp.time_
 12 omega    9.00  113.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4852   77.0000   90.0000 104

#__ type_ start__ end____ width___ exp.time_
 13 omega   75.00  175.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      107.7012   77.0000   60.0000 100

#__ type_ start__ end____ width___ exp.time_
 14 omega   80.00  174.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      107.7012   61.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
 15 omega  114.00  177.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      107.7012   77.0000 -180.0000 63

#__ type_ start__ end____ width___ exp.time_
 16 omega   79.00  108.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      107.7012   61.0000   60.0000 29

#__ type_ start__ end____ width___ exp.time_
 17 omega   80.00  106.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      107.7012   61.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   79.00  178.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      107.7012   61.0000 -120.0000 99

#__ type_ start__ end____ width___ exp.time_
 19 omega   55.00  139.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      107.7012  -77.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
 20 omega  110.00  172.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      107.7012  125.0000  -30.0000 62

#__ type_ start__ end____ width___ exp.time_
 21 omega  143.00  173.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      107.7012   77.0000  -90.0000 30

#__ type_ start__ end____ width___ exp.time_
 22 omega   36.00  103.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      107.7012  -94.0000  -90.0000 67

#__ type_ start__ end____ width___ exp.time_
 23 omega   75.00  101.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      107.7012   77.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 24 omega   80.00  141.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      107.7012   61.0000    0.0000 61

#__ type_ start__ end____ width___ exp.time_
 25 omega   26.00  106.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      107.7012  -94.0000    0.0000 80

#__ type_ start__ end____ width___ exp.time_
 26 omega   76.00  101.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      107.7012   77.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 27 omega   79.00  177.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      107.7012   61.0000   30.0000 98

#__ type_ start__ end____ width___ exp.time_
 28 omega   35.00  116.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      107.7012 -125.0000 -150.0000 81

#__ type_ start__ end____ width___ exp.time_
 29 omega   80.00  126.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      107.7012   61.0000 -180.0000 46

#__ type_ start__ end____ width___ exp.time_
 30 omega  118.00  143.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      107.7012   77.0000   90.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0191677000
_diffrn_orient_matrix_UB_12      0.1377489000
_diffrn_orient_matrix_UB_13      -0.0281906000
_diffrn_orient_matrix_UB_21      0.0185411000
_diffrn_orient_matrix_UB_22      0.0354927000
_diffrn_orient_matrix_UB_23      -0.1417541000
_diffrn_orient_matrix_UB_31      -0.1297329000
_diffrn_orient_matrix_UB_32      0.0249530000
_diffrn_orient_matrix_UB_33      -0.0061165000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4707
_reflns_number_total             5262
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         5262
_refine_ls_number_restraints     117
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0543P)²+0.7508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1125
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C4(H4), C24(H24), C25(H25), C28(H28), C6(H6), C3(H3), C7(H7)
3.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C1(H1A,H1B,H1C), C18(H18A,H18B,H18C), C22(H22A,H22B,
 H22C), C20(H20A,H20B,H20C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
S1 S 0.37500(3) 0.54896(4) 0.55888(4) 0.02126(12) Uani 1 1 d . U . . .
O8 O 0.30583(14) 0.77353(14) 1.03875(14) 0.0404(4) Uani 1 1 d . U . . .
O10 O -0.00849(13) 0.08496(13) 1.26645(15) 0.0423(4) Uani 1 1 d . U . . .
O4 O 0.51865(15) 0.97170(14) 0.72725(16) 0.0453(4) Uani 1 1 d . U . . .
O5 O 0.35578(10) 0.55148(11) 0.80081(11) 0.0222(3) Uani 1 1 d . U . . .
O1 O 0.53822(11) 0.75231(12) 0.38957(11) 0.0257(3) Uani 1 1 d . U . . .
O7 O 0.36341(11) 0.57361(12) 1.09215(11) 0.0264(3) Uani 1 1 d . U . . .
O3 O 0.66212(11) 0.84680(12) 0.70472(13) 0.0303(3) Uani 1 1 d . U . . .
O6 O 0.54535(11) 0.71979(12) 0.94482(12) 0.0291(3) Uani 1 1 d . U . . .
O9 O -0.08237(11) 0.25170(12) 1.11614(12) 0.0326(3) Uani 1 1 d . U . . .
O2 O 0.73162(12) 0.75947(15) 0.34553(14) 0.0393(3) Uani 1 1 d . U . . .
C13 C 0.44105(14) 0.63181(15) 0.72300(16) 0.0190(3) Uani 1 1 d . U . . .
C12 C 0.50573(14) 0.69906(15) 0.76308(16) 0.0200(3) Uani 1 1 d . U . . .
C14 C 0.32442(15) 0.53860(15) 0.92030(16) 0.0205(3) Uani 1 1 d . U . . .
C9 C 0.53661(15) 0.72918(16) 0.51357(16) 0.0214(3) Uani 1 1 d . U . . .
C23 C 0.22332(15) 0.45682(16) 0.98011(16) 0.0213(3) Uani 1 1 d . U . . .
C11 C 0.58816(15) 0.78264(16) 0.67140(17) 0.0225(3) Uani 1 1 d . U . . .
C16 C 0.48556(15) 0.67769(16) 0.89515(16) 0.0216(3) Uani 1 1 d . U . . .
C5 C 0.23931(15) 0.62543(16) 0.55119(15) 0.0208(3) Uani 1 1 d . U . . .
C10 C 0.60268(15) 0.80003(16) 0.54934(17) 0.0239(3) Uani 1 1 d . U . . .
H10 H 0.6558 0.8583 0.4906 0.029 Uiso 1 1 calc R . . . .
C8 C 0.45681(14) 0.64215(15) 0.60022(16) 0.0199(3) Uani 1 1 d . U . . .
C15 C 0.38595(15) 0.59810(16) 0.96652(16) 0.0217(3) Uani 1 1 d . U . . .
C26 C 0.02398(16) 0.31214(17) 1.07838(17) 0.0267(3) Uani 1 1 d . U . . .
C4 C 0.22901(16) 0.75297(17) 0.51812(18) 0.0281(4) Uani 1 1 d . U . . .
H4 H 0.2943 0.8017 0.5001 0.034 Uiso 1 1 calc R . . . .
C24 C 0.15123(16) 0.46056(19) 1.08170(17) 0.0287(4) Uani 1 1 d . U . . .
H24 H 0.1703 0.5114 1.1176 0.034 Uiso 1 1 calc R . . . .
C29 C -0.08984(17) 0.13610(17) 1.21575(17) 0.0274(4) Uani 1 1 d . U . . .
C25 C 0.05165(17) 0.38932(19) 1.12933(17) 0.0302(4) Uani 1 1 d . U . . .
H25 H 0.0034 0.3937 1.1959 0.036 Uiso 1 1 calc R . . . .
C28 C 0.19433(16) 0.37664(18) 0.93056(18) 0.0285(4) Uani 1 1 d . U . . .
H28 H 0.2412 0.3727 0.8630 0.034 Uiso 1 1 calc R . . . .
C2 C 0.02190(16) 0.73728(19) 0.53698(17) 0.0291(4) Uani 1 1 d . U . . .
C6 C 0.14189(16) 0.55414(18) 0.57486(17) 0.0272(4) Uani 1 1 d . U . . .
H6 H 0.1483 0.4689 0.5961 0.033 Uiso 1 1 calc R . . . .
C17 C 0.63957(17) 0.77696(17) 0.30958(18) 0.0273(4) Uani 1 1 d . U . . .
C27 C 0.09672(17) 0.30343(18) 0.98131(19) 0.0295(4) Uani 1 1 d . U . . .
C21 C 0.32825(17) 0.67392(19) 1.11751(18) 0.0293(4) Uani 1 1 d . U . . .
C3 C 0.12076(17) 0.80732(18) 0.51212(18) 0.0309(4) Uani 1 1 d . U . . .
H3 H 0.1144 0.8926 0.4910 0.037 Uiso 1 1 calc R . . . .
C19 C 0.61448(19) 0.93418(17) 0.74325(18) 0.0319(4) Uani 1 1 d . U . . .
C7 C 0.03488(16) 0.61038(19) 0.56672(18) 0.0305(4) Uani 1 1 d . U . . .
H7 H -0.0301 0.5621 0.5815 0.037 Uiso 1 1 calc R . . . .
C30 C -0.21090(19) 0.0896(2) 1.2473(2) 0.0414(5) Uani 1 1 d . U . . .
H30A H -0.2556 0.1305 1.2922 0.062 Uiso 1 1 calc GR . . . .
H30B H -0.2121 0.0007 1.2986 0.062 Uiso 1 1 calc GR . . . .
H30C H -0.2428 0.1075 1.1713 0.062 Uiso 1 1 calc GR . . . .
C1 C -0.09528(18) 0.7954(2) 0.5364(2) 0.0421(5) Uani 1 1 d . U . . .
H1A H -0.1182 0.7982 0.6155 0.063 Uiso 1 1 calc GR . . . .
H1B H -0.1496 0.7461 0.5232 0.063 Uiso 1 1 calc GR . . . .
H1C H -0.0929 0.8790 0.4700 0.063 Uiso 1 1 calc GR . . . .
C18 C 0.6147(2) 0.8253(2) 0.17798(19) 0.0433(5) Uani 1 1 d . U . . .
H18A H 0.5712 0.7640 0.1694 0.065 Uiso 1 1 calc GR . . . .
H18B H 0.6857 0.8419 0.1229 0.065 Uiso 1 1 calc GR . . . .
H18C H 0.5712 0.9013 0.1565 0.065 Uiso 1 1 calc GR . . . .
C22 C 0.3200(2) 0.6347(2) 1.2548(2) 0.0469(6) Uani 1 1 d . U . . .
H22A H 0.2727 0.5610 1.2987 0.070 Uiso 1 1 calc GR . . . .
H22B H 0.2866 0.7010 1.2738 0.070 Uiso 1 1 calc GR . . . .
H22C H 0.3955 0.6166 1.2807 0.070 Uiso 1 1 calc GR . . . .
C20 C 0.6995(2) 0.9724(2) 0.8026(2) 0.0475(6) Uani 1 1 d . U . . .
H20A H 0.7109 0.9045 0.8821 0.071 Uiso 1 1 calc GR . . . .
H20B H 0.6711 1.0441 0.8151 0.071 Uiso 1 1 calc GR . . . .
H20C H 0.7713 0.9933 0.7488 0.071 Uiso 1 1 calc GR . . . .
O12 O -0.04133(15) 0.35146(15) 0.80843(15) 0.0480(4) Uani 1 1 d . U . . .
O11 O 0.07367(13) 0.21447(13) 0.93943(15) 0.0389(3) Uani 1 1 d . U . . .
C31 C -0.00019(19) 0.2480(2) 0.8528(2) 0.0366(4) Uani 1 1 d . U . . .
C32 C -0.0228(3) 0.1447(3) 0.8203(3) 0.0568(7) Uani 1 1 d . U . . .
H32A H -0.0713 0.0830 0.8882 0.085 Uiso 1 1 calc GR . . . .
H32B H 0.0487 0.1068 0.8058 0.085 Uiso 1 1 calc GR . . . .
H32C H -0.0602 0.1776 0.7457 0.085 Uiso 1 1 calc GR . . . .


_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
S1 C5 1.7811(17) . ?
S1 C8 1.7644(18) . ?
O8 C21 1.187(2) . ?
O10 C29 1.190(2) . ?
O4 C19 1.195(3) . ?
O5 C13 1.362(2) . ?
O5 C14 1.366(2) . ?
O1 C9 1.379(2) . ?
O1 C17 1.378(2) . ?
O7 C15 1.386(2) . ?
O7 C21 1.379(2) . ?
O3 C11 1.387(2) . ?
O3 C19 1.371(2) . ?
O6 C16 1.227(2) . ?
O9 C26 1.393(2) . ?
O9 C29 1.364(2) . ?
O2 C17 1.191(2) . ?
C13 C12 1.394(2) . ?
C13 C8 1.403(2) . ?
C12 C11 1.410(2) . ?
C12 C16 1.470(2) . ?
C14 C23 1.468(2) . ?
C14 C15 1.353(2) . ?
C9 C10 1.403(2) . ?
C9 C8 1.388(2) . ?
C23 C24 1.397(3) . ?
C23 C28 1.397(3) . ?
C11 C10 1.366(3) . ?
C16 C15 1.461(2) . ?
C5 C4 1.389(3) . ?
C5 C6 1.384(3) . ?
C10 H10 0.9300 . ?
C26 C25 1.374(3) . ?
C26 C27 1.381(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.388(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(3) . ?
C29 C30 1.493(3) . ?
C25 H25 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.378(3) . ?
C2 C3 1.388(3) . ?
C2 C7 1.391(3) . ?
C2 C1 1.503(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(3) . ?
C17 C18 1.483(3) . ?
C27 O11 1.402(2) . ?
C21 C22 1.485(3) . ?
C3 H3 0.9300 . ?
C19 C20 1.493(3) . ?
C7 H7 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
O12 C31 1.205(3) . ?
O11 C31 1.351(3) . ?
C31 C32 1.484(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 S1 C5 100.85(8) . . ?
C13 O5 C14 121.45(13) . . ?
C17 O1 C9 121.32(14) . . ?
C21 O7 C15 116.46(13) . . ?
C19 O3 C11 117.21(15) . . ?
C29 O9 C26 117.53(15) . . ?
O5 C13 C12 122.05(15) . . ?
O5 C13 C8 114.65(14) . . ?
C12 C13 C8 123.29(16) . . ?
C13 C12 C11 116.10(16) . . ?
C13 C12 C16 119.03(15) . . ?
C11 C12 C16 124.87(16) . . ?
O5 C14 C23 110.91(14) . . ?
C15 C14 O5 119.40(15) . . ?
C15 C14 C23 129.69(16) . . ?
O1 C9 C10 121.83(15) . . ?
O1 C9 C8 116.83(15) . . ?
C8 C9 C10 120.95(16) . . ?
C24 C23 C14 122.20(16) . . ?
C24 C23 C28 118.43(17) . . ?
C28 C23 C14 119.29(16) . . ?
O3 C11 C12 120.13(16) . . ?
C10 C11 O3 117.25(15) . . ?
C10 C11 C12 122.56(16) . . ?
O6 C16 C12 125.00(16) . . ?
O6 C16 C15 121.24(16) . . ?
C15 C16 C12 113.75(15) . . ?
C4 C5 S1 122.47(14) . . ?
C6 C5 S1 117.70(14) . . ?
C6 C5 C4 119.78(16) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.34(16) . . ?
C11 C10 H10 120.3 . . ?
C13 C8 S1 120.37(13) . . ?
C9 C8 S1 121.97(13) . . ?
C9 C8 C13 117.65(16) . . ?
O7 C15 C16 116.32(15) . . ?
C14 C15 O7 119.65(15) . . ?
C14 C15 C16 123.66(16) . . ?
C25 C26 O9 120.07(17) . . ?
C25 C26 C27 120.06(17) . . ?
C27 C26 O9 119.58(17) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.67(18) . . ?
C3 C4 H4 120.2 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.60(18) . . ?
C25 C24 H24 119.7 . . ?
O10 C29 O9 122.20(17) . . ?
O10 C29 C30 127.84(18) . . ?
O9 C29 C30 109.96(16) . . ?
C26 C25 C24 120.06(18) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C23 C28 H28 119.8 . . ?
C27 C28 C23 120.36(18) . . ?
C27 C28 H28 119.8 . . ?
C3 C2 C7 117.67(17) . . ?
C3 C2 C1 121.17(19) . . ?
C7 C2 C1 121.13(19) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.66(18) . . ?
C7 C6 H6 120.2 . . ?
O1 C17 C18 109.94(17) . . ?
O2 C17 O1 122.86(18) . . ?
O2 C17 C18 127.20(19) . . ?
C26 C27 O11 119.33(17) . . ?
C28 C27 C26 120.39(18) . . ?
C28 C27 O11 120.19(18) . . ?
O8 C21 O7 123.09(17) . . ?
O8 C21 C22 127.5(2) . . ?
O7 C21 C22 109.40(17) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 C4 121.46(18) . . ?
C2 C3 H3 119.3 . . ?
O4 C19 O3 122.07(18) . . ?
O4 C19 C20 127.9(2) . . ?
O3 C19 C20 110.05(19) . . ?
C2 C7 H7 119.1 . . ?
C6 C7 C2 121.72(18) . . ?
C6 C7 H7 119.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C31 O11 C27 117.13(16) . . ?
O12 C31 O11 122.20(19) . . ?
O12 C31 C32 125.3(2) . . ?
O11 C31 C32 112.5(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
S1 C5 C4 C3 179.09(14) . . . . ?
S1 C5 C6 C7 -178.33(14) . . . . ?
O5 C13 C12 C11 -177.54(15) . . . . ?
O5 C13 C12 C16 3.3(2) . . . . ?
O5 C13 C8 S1 -3.4(2) . . . . ?
O5 C13 C8 C9 175.43(14) . . . . ?
O5 C14 C23 C24 -158.05(16) . . . . ?
O5 C14 C23 C28 18.7(2) . . . . ?
O5 C14 C15 O7 -172.24(14) . . . . ?
O5 C14 C15 C16 0.4(3) . . . . ?
O1 C9 C10 C11 172.67(15) . . . . ?
O1 C9 C8 S1 8.7(2) . . . . ?
O1 C9 C8 C13 -170.08(14) . . . . ?
O3 C11 C10 C9 174.60(15) . . . . ?
O6 C16 C15 O7 0.1(2) . . . . ?
O6 C16 C15 C14 -172.79(17) . . . . ?
O9 C26 C25 C24 -172.50(16) . . . . ?
O9 C26 C27 C28 170.57(17) . . . . ?
O9 C26 C27 O11 -12.9(3) . . . . ?
C13 O5 C14 C23 174.12(14) . . . . ?
C13 O5 C14 C15 -6.1(2) . . . . ?
C13 C12 C11 O3 -175.35(15) . . . . ?
C13 C12 C11 C10 1.6(3) . . . . ?
C13 C12 C16 O6 171.13(16) . . . . ?
C13 C12 C16 C15 -8.1(2) . . . . ?
C12 C13 C8 S1 177.50(13) . . . . ?
C12 C13 C8 C9 -3.7(2) . . . . ?
C12 C11 C10 C9 -2.5(3) . . . . ?
C12 C16 C15 O7 179.35(14) . . . . ?
C12 C16 C15 C14 6.5(2) . . . . ?
C14 O5 C13 C12 4.2(2) . . . . ?
C14 O5 C13 C8 -174.99(14) . . . . ?
C14 C23 C24 C25 174.81(17) . . . . ?
C14 C23 C28 C27 -176.85(17) . . . . ?
C9 O1 C17 O2 12.9(3) . . . . ?
C9 O1 C17 C18 -167.61(16) . . . . ?
C23 C14 C15 O7 7.5(3) . . . . ?
C23 C14 C15 C16 -179.82(16) . . . . ?
C23 C24 C25 C26 1.3(3) . . . . ?
C23 C28 C27 C26 2.6(3) . . . . ?
C23 C28 C27 O11 -173.89(17) . . . . ?
C11 O3 C19 O4 -13.8(3) . . . . ?
C11 O3 C19 C20 167.09(16) . . . . ?
C11 C12 C16 O6 -7.9(3) . . . . ?
C11 C12 C16 C15 172.88(16) . . . . ?
C16 C12 C11 O3 3.7(3) . . . . ?
C16 C12 C11 C10 -179.30(16) . . . . ?
C5 S1 C8 C13 74.70(15) . . . . ?
C5 S1 C8 C9 -104.03(15) . . . . ?
C5 C4 C3 C2 -0.8(3) . . . . ?
C5 C6 C7 C2 -1.0(3) . . . . ?
C10 C9 C8 S1 -178.42(13) . . . . ?
C10 C9 C8 C13 2.8(2) . . . . ?
C8 S1 C5 C4 29.97(17) . . . . ?
C8 S1 C5 C6 -152.49(14) . . . . ?
C8 C13 C12 C11 1.5(2) . . . . ?
C8 C13 C12 C16 -177.58(15) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C15 O7 C21 O8 8.0(3) . . . . ?
C15 O7 C21 C22 -174.01(17) . . . . ?
C15 C14 C23 C24 22.2(3) . . . . ?
C15 C14 C23 C28 -161.05(18) . . . . ?
C26 O9 C29 O10 -3.1(3) . . . . ?
C26 O9 C29 C30 176.63(17) . . . . ?
C26 C27 O11 C31 85.4(2) . . . . ?
C4 C5 C6 C7 -0.7(3) . . . . ?
C24 C23 C28 C27 0.0(3) . . . . ?
C29 O9 C26 C25 -90.0(2) . . . . ?
C29 O9 C26 C27 96.1(2) . . . . ?
C25 C26 C27 C28 -3.4(3) . . . . ?
C25 C26 C27 O11 173.18(17) . . . . ?
C28 C23 C24 C25 -2.0(3) . . . . ?
C28 C27 O11 C31 -98.0(2) . . . . ?
C6 C5 C4 C3 1.6(3) . . . . ?
C17 O1 C9 C10 42.6(2) . . . . ?
C17 O1 C9 C8 -144.61(16) . . . . ?
C27 C26 C25 C24 1.4(3) . . . . ?
C27 O11 C31 O12 3.2(3) . . . . ?
C27 O11 C31 C32 -177.06(19) . . . . ?
C21 O7 C15 C14 -119.18(18) . . . . ?
C21 O7 C15 C16 67.6(2) . . . . ?
C3 C2 C7 C6 1.7(3) . . . . ?
C19 O3 C11 C12 -66.7(2) . . . . ?
C19 O3 C11 C10 116.14(18) . . . . ?
C7 C2 C3 C4 -0.8(3) . . . . ?
C1 C2 C3 C4 177.04(18) . . . . ?
C1 C2 C7 C6 -176.14(18) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2015-05-12
_olex2_submission_special_instructions 'No special instructions were received'
