# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_I
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C34 H27 N O3 S'
_chemical_formula_sum            'C34 H27 N O3 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         529.62

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
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                   6.1013(8)
_cell_length_b                   15.039(2)
_cell_length_c                   23.894(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.877(8)
_cell_angle_gamma                90
_cell_volume                     2192.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112

_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.6558
_exptl_absorpt_correction_T_max  0.7452

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   'sealed tube'
_diffrn_source_type              'fine focus'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'


_diffrn_detector_area_resol_mean 8.3333


_diffrn_reflns_number            22157
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28

_refine_special_details          
;
;

_reflns_number_total             3925
_reflns_number_gt                2599
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1810
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_number_reflns         3925
_refine_ls_number_parameters     355
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.019(2)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 (Bruker)'
_computing_cell_refinement       'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Bruker AXS)'
_computing_publication_material  'SHELXTL (Bruker AXS)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.71389(15) -0.00396(6) 0.20634(4) 0.0466(3) Uani d . . . 1 . .
O O1 1.0698(5) 0.24283(18) 0.04479(12) 0.0731(8) Uani d . . . 1 . .
O O2 0.6686(4) -0.08813(14) 0.21787(10) 0.0534(7) Uani d . . . 1 . .
O O3 0.9193(3) 0.02321(15) 0.20237(10) 0.0510(7) Uani d . . . 1 . .
N N1 0.6055(4) 0.01402(17) 0.14834(11) 0.0407(7) Uani d . . . 1 . .
C C1 0.5889(10) 0.5273(4) -0.0907(3) 0.120(2) Uani d . . . 1 . .
H H1 0.4425 0.5432 -0.0954 0.144 Uiso calc U . R 1 . .
C C2 0.6393(8) 0.4587(3) -0.0595(2) 0.0962(17) Uani d . . . 1 . .
H H17 0.5305 0.4269 -0.0414 0.115 Uiso calc U . R 1 . .
C C3 0.8414(8) 0.4361(3) -0.05420(18) 0.0705(12) Uani d . . . 1 . .
C C4 0.9092(8) 0.3652(3) -0.02288(17) 0.0684(11) Uani d . . . 1 . .
H H18 1.06 0.3576 -0.0194 0.082 Uiso calc U . R 1 . .
C C5 0.7955(7) 0.3097(3) 0.00145(16) 0.0628(11) Uani d . . . 1 . .
H H15 0.6438 0.3128 -0.0025 0.075 Uiso calc U . R 1 . .
C C6 0.8856(7) 0.2433(2) 0.03427(16) 0.0555(10) Uani d . . . 1 . .
C C7 0.7564(6) 0.1800(2) 0.05659(14) 0.0430(8) Uani d . . . 1 . .
C C8 0.8246(5) 0.1391(2) 0.10799(14) 0.0423(8) Uani d . . . 1 . .
H H14 0.9617 0.1067 0.1023 0.051 Uiso calc U . R 1 . .
C C9 0.6528(5) 0.0785(2) 0.11459(14) 0.0406(8) Uani d . . . 1 . .
C C10 0.5853(5) 0.0595(2) 0.25016(14) 0.0425(8) Uani d . . . 1 . .
C C11 0.6883(6) 0.1246(3) 0.27405(16) 0.0579(10) Uani d . . . 1 . .
H H5 0.8331 0.137 0.2652 0.069 Uiso calc U . R 1 . .
C C12 0.5872(8) 0.1720(3) 0.31024(16) 0.0681(11) Uani d . . . 1 . .
H H4 0.6619 0.2183 0.328 0.082 Uiso calc U . R 1 . .
C C13 0.3883(8) 0.1576(3) 0.32257(16) 0.0632(11) Uani d . . . 1 . .
C C14 0.2799(9) 0.2123(3) 0.3613(2) 0.0933(15) Uani d . . . 1 . .
H H3 0.3178 0.1938 0.3987 0.14 Uiso calc U . R 1 . .
H H24 0.1244 0.2073 0.3555 0.14 Uiso calc U . R 1 . .
H H2 0.3239 0.273 0.356 0.14 Uiso calc U . R 1 . .
C C15 0.5159(5) 0.0832(2) 0.07491(14) 0.0408(8) Uani d . . . 1 . .
C C16 0.3658(5) 0.0193(2) 0.08188(14) 0.0403(8) Uani d . . . 1 . .
C C17 0.1940(6) -0.0075(2) 0.05409(16) 0.0523(9) Uani d . . . 1 . .
H H9 0.1504 0.0209 0.0212 0.063 Uiso calc U . R 1 . .
C C18 0.0852(6) -0.0737(3) 0.07283(18) 0.0612(11) Uani d . . . 1 . .
H H8 -0.0395 -0.0926 0.0534 0.073 Uiso calc U . R 1 . .
C C19 0.1441(6) -0.1150(3) 0.11794(17) 0.0591(10) Uani d . . . 1 . .
H H7 0.0621 -0.1632 0.1301 0.071 Uiso calc U . R 1 . .
C C20 0.3143(6) -0.0906(2) 0.14640(15) 0.0495(9) Uani d . . . 1 . .
H H6 0.3575 -0.1201 0.1789 0.059 Uiso calc U . R 1 . .
C C21 0.4221(5) -0.0236(2) 0.12786(14) 0.0416(8) Uani d . . . 1 . .
C C22 0.5794(6) 0.1468(2) 0.03836(14) 0.0442(8) Uani d . . . 1 . .
C C23 0.8545(5) 0.2022(2) 0.15184(13) 0.0418(8) Uani d . . . 1 . .
C C24 0.6939(6) 0.2534(2) 0.16568(15) 0.0506(9) Uani d . . . 1 . .
H H13 0.5582 0.2473 0.1478 0.061 Uiso calc U . R 1 . .
C C25 0.7207(7) 0.3127(3) 0.20399(16) 0.0589(10) Uani d . . . 1 . .
H H12 0.6034 0.3481 0.2145 0.071 Uiso calc U . R 1 . .
C C26 0.9083(7) 0.3229(3) 0.22751(16) 0.0586(10) Uani d . . . 1 . .
H H26 0.9286 0.3667 0.2545 0.07 Uiso calc U . R 1 . .
C C27 1.0675(7) 0.2730(3) 0.21393(16) 0.0578(10) Uani d . . . 1 . .
H H11 1.2029 0.2796 0.2318 0.069 Uiso calc U . R 1 . .
C C28 1.0425(6) 0.2132(2) 0.17554(15) 0.0494(9) Uani d . . . 1 . .
H H10 1.1607 0.1782 0.1651 0.059 Uiso calc U . R 1 . .
C C29 0.9863(9) 0.4835(3) -0.0787(2) 0.0916(15) Uani d . . . 1 . .
H H16 1.1338 0.469 -0.0745 0.11 Uiso calc U . R 1 . .
C C30 0.9306(10) 0.5509(3) -0.1091(2) 0.0981(17) Uani d . . . 1 . .
H H30 1.0379 0.5839 -0.1269 0.118 Uiso calc U . R 1 . .
C C31 0.7344(11) 0.5723(4) -0.1147(2) 0.1014(18) Uani d . . . 1 . .
H H31 0.6953 0.6212 -0.1365 0.122 Uiso calc U . R 1 . .
C C32 0.4644(6) 0.1634(3) -0.01197(14) 0.0565(10) Uani d . . . 1 . .
H H21 0.3453 0.2034 -0.005 0.085 Uiso calc U . R 1 . .
H H20 0.4077 0.1085 -0.0267 0.085 Uiso calc U . R 1 . .
H H19 0.5616 0.1896 -0.0385 0.085 Uiso calc U . R 1 . .
C C33 0.3865(6) 0.0433(3) 0.26236(16) 0.0566(10) Uani d . . . 1 . .
H H23 0.3135 -0.0043 0.2457 0.068 Uiso calc U . R 1 . .
C C34 0.2872(6) 0.0928(3) 0.29771(17) 0.0653(11) Uani d . . . 1 . .
H H22 0.1408 0.0818 0.3055 0.078 Uiso calc U . R 1 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O3 . 1.323(2) ?
S1 O2 . 1.326(2) ?
S1 N1 . 1.550(3) ?
S1 C10 . 1.627(3) ?
O1 C6 . 1.148(4) ?
N1 C9 . 1.297(4) ?
N1 C21 . 1.340(4) ?
C1 C31 . 1.261(7) ?
C1 C2 . 1.306(7) ?
C1 H1 . 0.93 ?
C2 C3 . 1.284(6) ?
C2 H17 . 0.93 ?
C3 C29 . 1.284(6) ?
C3 C4 . 1.364(6) ?
C4 C5 . 1.236(5) ?
C4 H18 . 0.93 ?
C5 C6 . 1.379(5) ?
C5 H15 . 0.93 ?
C6 C7 . 1.351(5) ?
C7 C22 . 1.261(4) ?
C7 C8 . 1.429(4) ?
C8 C9 . 1.399(4) ?
C8 C23 . 1.423(4) ?
C8 H14 . 0.98 ?
C9 C15 . 1.256(4) ?
C10 C33 . 1.275(5) ?
C10 C11 . 1.292(5) ?
C11 C12 . 1.286(5) ?
C11 H5 . 0.93 ?
C12 C13 . 1.272(5) ?
C12 H4 . 0.93 ?
C13 C34 . 1.294(5) ?
C13 C14 . 1.409(5) ?
C14 H3 . 0.96 ?
C14 H24 . 0.96 ?
C14 H2 . 0.96 ?
C15 C16 . 1.339(4) ?
C15 C22 . 1.355(4) ?
C16 C17 . 1.297(4) ?
C16 C21 . 1.316(4) ?
C17 C18 . 1.282(5) ?
C17 H9 . 0.93 ?
C18 C19 . 1.290(5) ?
C18 H8 . 0.93 ?
C19 C20 . 1.286(5) ?
C19 H7 . 0.93 ?
C20 C21 . 1.286(4) ?
C20 H6 . 0.93 ?
C22 C32 . 1.406(5) ?
C23 C28 . 1.282(4) ?
C23 C24 . 1.293(4) ?
C24 C25 . 1.287(5) ?
C24 H13 . 0.93 ?
C25 C26 . 1.276(5) ?
C25 H12 . 0.93 ?
C26 C27 . 1.273(5) ?
C26 H26 . 0.93 ?
C27 C28 . 1.292(5) ?
C27 H11 . 0.93 ?
C28 H10 . 0.93 ?
C29 C30 . 1.289(6) ?
C29 H16 . 0.93 ?
C30 C31 . 1.245(7) ?
C30 H30 . 0.93 ?
C31 H31 . 0.93 ?
C32 H21 . 0.96 ?
C32 H20 . 0.96 ?
C32 H19 . 0.96 ?
C33 C34 . 1.285(5) ?
C33 H23 . 0.93 ?
C34 H22 . 0.93 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 S1 O2 . . 120.71(15) ?
O3 S1 N1 . . 105.88(15) ?
O2 S1 N1 . . 105.36(14) ?
O3 S1 C10 . . 109.37(16) ?
O2 S1 C10 . . 108.79(16) ?
N1 S1 C10 . . 105.66(15) ?
C9 N1 C21 . . 106.4(3) ?
C9 N1 S1 . . 126.2(2) ?
C21 N1 S1 . . 126.5(3) ?
C31 C1 C2 . . 121.5(6) ?
C31 C1 H1 . . 119.3 ?
C2 C1 H1 . . 119.3 ?
C3 C2 C1 . . 118.9(5) ?
C3 C2 H17 . . 120.6 ?
C1 C2 H17 . . 120.6 ?
C2 C3 C29 . . 118.4(5) ?
C2 C3 C4 . . 123.0(5) ?
C29 C3 C4 . . 118.7(5) ?
C5 C4 C3 . . 128.2(5) ?
C5 C4 H18 . . 115.9 ?
C3 C4 H18 . . 115.9 ?
C4 C5 C6 . . 122.3(4) ?
C4 C5 H15 . . 118.8 ?
C6 C5 H15 . . 118.8 ?
O1 C6 C7 . . 119.0(4) ?
O1 C6 C5 . . 120.6(4) ?
C7 C6 C5 . . 120.4(4) ?
C22 C7 C6 . . 130.1(4) ?
C22 C7 C8 . . 111.3(3) ?
C6 C7 C8 . . 118.6(3) ?
C9 C8 C23 . . 116.0(3) ?
C9 C8 C7 . . 99.7(3) ?
C23 C8 C7 . . 112.2(3) ?
C9 C8 H14 . . 109.5 ?
C23 C8 H14 . . 109.5 ?
C7 C8 H14 . . 109.5 ?
C15 C9 N1 . . 111.1(3) ?
C15 C9 C8 . . 111.7(3) ?
N1 C9 C8 . . 137.0(3) ?
C33 C10 C11 . . 120.1(4) ?
C33 C10 S1 . . 120.3(3) ?
C11 C10 S1 . . 119.5(3) ?
C12 C11 C10 . . 118.9(4) ?
C12 C11 H5 . . 120.6 ?
C10 C11 H5 . . 120.6 ?
C13 C12 C11 . . 122.0(4) ?
C13 C12 H4 . . 119.0 ?
C11 C12 H4 . . 119.0 ?
C12 C13 C34 . . 118.2(4) ?
C12 C13 C14 . . 120.7(5) ?
C34 C13 C14 . . 121.1(5) ?
C13 C14 H3 . . 109.5 ?
C13 C14 H24 . . 109.5 ?
H3 C14 H24 . . 109.5 ?
C13 C14 H2 . . 109.5 ?
H3 C14 H2 . . 109.5 ?
H24 C14 H2 . . 109.5 ?
C9 C15 C16 . . 108.3(3) ?
C9 C15 C22 . . 109.4(3) ?
C16 C15 C22 . . 142.1(3) ?
C17 C16 C21 . . 118.3(3) ?
C17 C16 C15 . . 135.1(3) ?
C21 C16 C15 . . 106.6(3) ?
C18 C17 C16 . . 118.8(4) ?
C18 C17 H9 . . 120.6 ?
C16 C17 H9 . . 120.6 ?
C17 C18 C19 . . 121.8(4) ?
C17 C18 H8 . . 119.1 ?
C19 C18 H8 . . 119.1 ?
C20 C19 C18 . . 121.2(4) ?
C20 C19 H7 . . 119.4 ?
C18 C19 H7 . . 119.4 ?
C19 C20 C21 . . 117.0(4) ?
C19 C20 H6 . . 121.5 ?
C21 C20 H6 . . 121.5 ?
C20 C21 C16 . . 123.0(3) ?
C20 C21 N1 . . 129.3(3) ?
C16 C21 N1 . . 107.7(3) ?
C7 C22 C15 . . 108.0(3) ?
C7 C22 C32 . . 129.7(3) ?
C15 C22 C32 . . 122.2(3) ?
C28 C23 C24 . . 119.1(3) ?
C28 C23 C8 . . 121.0(3) ?
C24 C23 C8 . . 119.7(3) ?
C25 C24 C23 . . 120.4(4) ?
C25 C24 H13 . . 119.8 ?
C23 C24 H13 . . 119.8 ?
C26 C25 C24 . . 120.0(4) ?
C26 C25 H12 . . 120.0 ?
C24 C25 H12 . . 120.0 ?
C27 C26 C25 . . 120.0(4) ?
C27 C26 H26 . . 120.0 ?
C25 C26 H26 . . 120.0 ?
C26 C27 C28 . . 120.6(4) ?
C26 C27 H11 . . 119.7 ?
C28 C27 H11 . . 119.7 ?
C23 C28 C27 . . 119.9(4) ?
C23 C28 H10 . . 120.0 ?
C27 C28 H10 . . 120.0 ?
C3 C29 C30 . . 121.0(5) ?
C3 C29 H16 . . 119.5 ?
C30 C29 H16 . . 119.5 ?
C31 C30 C29 . . 120.6(5) ?
C31 C30 H30 . . 119.7 ?
C29 C30 H30 . . 119.7 ?
C30 C31 C1 . . 119.6(6) ?
C30 C31 H31 . . 120.2 ?
C1 C31 H31 . . 120.2 ?
C22 C32 H21 . . 109.5 ?
C22 C32 H20 . . 109.5 ?
H21 C32 H20 . . 109.5 ?
C22 C32 H19 . . 109.5 ?
H21 C32 H19 . . 109.5 ?
H20 C32 H19 . . 109.5 ?
C10 C33 C34 . . 120.0(4) ?
C10 C33 H23 . . 120.0 ?
C34 C33 H23 . . 120.0 ?
C33 C34 C13 . . 120.8(4) ?
C33 C34 H22 . . 119.6 ?
C13 C34 H22 . . 119.6 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O3 S1 N1 C9 . . . . -32.2(3) ?
O2 S1 N1 C9 . . . . -161.1(3) ?
C10 S1 N1 C9 . . . . 83.8(3) ?
O3 S1 N1 C21 . . . . 160.4(3) ?
O2 S1 N1 C21 . . . . 31.5(3) ?
C10 S1 N1 C21 . . . . -83.6(3) ?
C31 C1 C2 C3 . . . . -1.3(11) ?
C1 C2 C3 C29 . . . . 1.8(9) ?
C1 C2 C3 C4 . . . . -179.4(6) ?
C2 C3 C4 C5 . . . . 5.1(8) ?
C29 C3 C4 C5 . . . . -176.2(5) ?
C3 C4 C5 C6 . . . . -176.7(4) ?
C4 C5 C6 O1 . . . . 8.1(7) ?
C4 C5 C6 C7 . . . . -174.9(4) ?
O1 C6 C7 C22 . . . . -152.1(4) ?
C5 C6 C7 C22 . . . . 30.8(6) ?
O1 C6 C7 C8 . . . . 25.5(5) ?
C5 C6 C7 C8 . . . . -151.6(3) ?
C22 C7 C8 C9 . . . . -0.4(4) ?
C6 C7 C8 C9 . . . . -178.5(3) ?
C22 C7 C8 C23 . . . . -123.8(3) ?
C6 C7 C8 C23 . . . . 58.1(4) ?
C21 N1 C9 C15 . . . . -0.7(4) ?
S1 N1 C9 C15 . . . . -170.2(2) ?
C21 N1 C9 C8 . . . . -173.9(4) ?
S1 N1 C9 C8 . . . . 16.7(6) ?
C23 C8 C9 C15 . . . . 121.2(3) ?
C7 C8 C9 C15 . . . . 0.5(4) ?
C23 C8 C9 N1 . . . . -65.6(5) ?
C7 C8 C9 N1 . . . . 173.6(4) ?
O3 S1 C10 C33 . . . . -177.1(3) ?
O2 S1 C10 C33 . . . . -43.3(3) ?
N1 S1 C10 C33 . . . . 69.4(3) ?
O3 S1 C10 C11 . . . . 0.5(3) ?
O2 S1 C10 C11 . . . . 134.3(3) ?
N1 S1 C10 C11 . . . . -113.0(3) ?
C33 C10 C11 C12 . . . . 0.3(6) ?
S1 C10 C11 C12 . . . . -177.3(3) ?
C10 C11 C12 C13 . . . . -1.1(7) ?
C11 C12 C13 C34 . . . . 0.3(7) ?
C11 C12 C13 C14 . . . . -178.2(4) ?
N1 C9 C15 C16 . . . . 0.6(4) ?
C8 C9 C15 C16 . . . . 175.6(3) ?
N1 C9 C15 C22 . . . . -175.4(3) ?
C8 C9 C15 C22 . . . . -0.5(4) ?
C9 C15 C16 C17 . . . . -178.5(4) ?
C22 C15 C16 C17 . . . . -4.6(8) ?
C9 C15 C16 C21 . . . . -0.2(4) ?
C22 C15 C16 C21 . . . . 173.7(4) ?
C21 C16 C17 C18 . . . . 0.7(6) ?
C15 C16 C17 C18 . . . . 178.9(4) ?
C16 C17 C18 C19 . . . . -1.0(6) ?
C17 C18 C19 C20 . . . . 0.6(7) ?
C18 C19 C20 C21 . . . . 0.0(6) ?
C19 C20 C21 C16 . . . . -0.3(6) ?
C19 C20 C21 N1 . . . . -178.4(4) ?
C17 C16 C21 C20 . . . . -0.1(5) ?
C15 C16 C21 C20 . . . . -178.7(3) ?
C17 C16 C21 N1 . . . . 178.4(3) ?
C15 C16 C21 N1 . . . . -0.2(4) ?
C9 N1 C21 C20 . . . . 178.9(3) ?
S1 N1 C21 C20 . . . . -11.6(5) ?
C9 N1 C21 C16 . . . . 0.6(4) ?
S1 N1 C21 C16 . . . . 170.0(2) ?
C6 C7 C22 C15 . . . . 177.9(4) ?
C8 C7 C22 C15 . . . . 0.2(4) ?
C6 C7 C22 C32 . . . . 2.2(7) ?
C8 C7 C22 C32 . . . . -175.5(3) ?
C9 C15 C22 C7 . . . . 0.2(4) ?
C16 C15 C22 C7 . . . . -173.7(4) ?
C9 C15 C22 C32 . . . . 176.2(3) ?
C16 C15 C22 C32 . . . . 2.4(7) ?
C9 C8 C23 C28 . . . . 128.1(4) ?
C7 C8 C23 C28 . . . . -118.2(4) ?
C9 C8 C23 C24 . . . . -56.5(5) ?
C7 C8 C23 C24 . . . . 57.2(4) ?
C28 C23 C24 C25 . . . . -2.2(5) ?
C8 C23 C24 C25 . . . . -177.7(3) ?
C23 C24 C25 C26 . . . . 1.9(6) ?
C24 C25 C26 C27 . . . . -1.6(6) ?
C25 C26 C27 C28 . . . . 1.6(6) ?
C24 C23 C28 C27 . . . . 2.2(5) ?
C8 C23 C28 C27 . . . . 177.6(3) ?
C26 C27 C28 C23 . . . . -1.9(6) ?
C2 C3 C29 C30 . . . . -1.7(8) ?
C4 C3 C29 C30 . . . . 179.5(5) ?
C3 C29 C30 C31 . . . . 1.0(10) ?
C29 C30 C31 C1 . . . . -0.4(11) ?
C2 C1 C31 C30 . . . . 0.6(11) ?
C11 C10 C33 C34 . . . . 1.3(6) ?
S1 C10 C33 C34 . . . . 178.8(3) ?
C10 C33 C34 C13 . . . . -2.1(6) ?
C12 C13 C34 C33 . . . . 1.3(7) ?
C14 C13 C34 C33 . . . . 179.8(4) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C33 H23 O3 1_455 0.93 2.64 3.186(4) 118.4 ?
C20 H6 O2 . 0.93 2.16 2.734(4) 119.4 ?
C33 H23 O3 1_455 0.93 2.64 3.186(4) 118.4 ?
C20 H6 O2 . 0.93 2.16 2.734(4) 119.4 ?
C33 H23 O3 1_455 0.93 2.64 3.186(4) 118.4 ?
C20 H6 O2 . 0.93 2.16 2.734(4) 119.4 ?
C20 H6 O2 . 0.93 2.16 2.734(4) 119.4 ?
C33 H23 O3 1_455 0.93 2.64 3.186(4) 118.4 ?
C20 H6 O2 . 0.93 2.16 2.734(4) 119.4 ?
C33 H23 O3 1_455 0.93 2.64 3.186(4) 118.4 ?
C20 H6 O2 . 0.93 2.16 2.734(4) 119.4 ?
C33 H23 O3 1_455 0.93 2.64 3.186(4) 118.4 ?

_database_code_depnum_ccdc_archive 'CCDC 1029309'
