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

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#
#                 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.
#
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#  fide research purposes only. It may contain copyright material
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#  data retrieval see:
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data_sa3138
_audit_creation_date             2014-01-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H24 O2 S'
_chemical_formula_sum            'C28 H24 O2 S'
_chemical_formula_weight         424.53
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   5.9048(14)
_cell_length_b                   20.852(5)
_cell_length_c                   9.218(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.460(4)
_cell_angle_gamma                90
_cell_volume                     1131.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3831
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4789
_cell_measurement_theta_min      1.9533
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10003
_diffrn_reflns_point_group_measured_fraction_full 0.917
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_min         2.955
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_number_total             2667
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0447
_diffrn_orient_matrix_UB_12      0.1635
_diffrn_orient_matrix_UB_13      -0.0113
_diffrn_orient_matrix_UB_21      -0.0007
_diffrn_orient_matrix_UB_22      0.0035
_diffrn_orient_matrix_UB_23      0.0478
_diffrn_orient_matrix_UB_31      0.1069
_diffrn_orient_matrix_UB_32      -0.0202
_diffrn_orient_matrix_UB_33      0.0031
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           30.0000
_diffrn_source_power             1.5000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.752
_reflns_Friedel_fraction_full    0.832
_reflns_Friedel_fraction_max     0.792
_reflns_number_gt                4273
_reflns_number_total             4645
_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       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
'XS (Sheldrick, 2008)'
;
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 1596 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.02(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4645
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.079
_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)+(0.0422P)²+0.2194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1055
_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.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C19(H19), C20(H20), C23(H23), C24(H24),
  C26(H26), C27(H27)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.02758(14) 0.39234(4) 0.51785(8) 0.0385(2) Uani 1 1 d . . . . .
O1 O 0.1588(5) 0.71063(13) 0.0117(3) 0.0583(8) Uani 1 1 d . . . . .
O2 O -0.2140(4) 0.35400(13) -0.1920(3) 0.0473(6) Uani 1 1 d . . . . .
C1 C 0.1722(5) 0.50140(16) 0.4017(4) 0.0338(7) Uani 1 1 d . . . . .
C2 C 0.0806(5) 0.44316(15) 0.3695(3) 0.0337(7) Uani 1 1 d . . . . .
C3 C 0.1476(5) 0.31754(16) 0.4747(3) 0.0348(7) Uani 1 1 d . . . . .
C4 C 0.3242(6) 0.31141(17) 0.3853(4) 0.0416(8) Uani 1 1 d . . . . .
H4 H 0.3762 0.3473 0.3382 0.050 Uiso 1 1 calc R . . . .
C5 C 0.4236(7) 0.2525(2) 0.3653(4) 0.0501(9) Uani 1 1 d . . . . .
H5 H 0.5422 0.2489 0.3051 0.060 Uiso 1 1 calc R . . . .
C6 C 0.3474(8) 0.1993(2) 0.4344(4) 0.0560(10) Uani 1 1 d . . . . .
H6 H 0.4143 0.1596 0.4211 0.067 Uiso 1 1 calc R . . . .
C7 C 0.1728(8) 0.20487(19) 0.5229(4) 0.0554(10) Uani 1 1 d . . . . .
H7 H 0.1223 0.1687 0.5699 0.067 Uiso 1 1 calc R . . . .
C8 C 0.0702(7) 0.26364(18) 0.5434(4) 0.0467(9) Uani 1 1 d . . . . .
H8 H -0.0496 0.2668 0.6028 0.056 Uiso 1 1 calc R . . . .
C9 C 0.2852(6) 0.51620(15) 0.5489(4) 0.0362(7) Uani 1 1 d . . . . .
C10 C 0.4928(7) 0.48945(19) 0.5931(5) 0.0525(10) Uani 1 1 d . . . . .
H10 H 0.5614 0.4617 0.5309 0.063 Uiso 1 1 calc R . . . .
C11 C 0.6009(9) 0.5031(2) 0.7282(5) 0.0671(13) Uani 1 1 d . . . . .
H11 H 0.7417 0.4850 0.7553 0.081 Uiso 1 1 calc R . . . .
C12 C 0.5027(10) 0.5427(2) 0.8206(5) 0.0751(16) Uani 1 1 d . . . . .
H12 H 0.5743 0.5515 0.9119 0.090 Uiso 1 1 calc R . . . .
C13 C 0.2940(11) 0.5701(3) 0.7782(5) 0.0768(15) Uani 1 1 d . . . . .
H13 H 0.2250 0.5972 0.8418 0.092 Uiso 1 1 calc R . . . .
C14 C 0.1876(8) 0.5576(2) 0.6420(4) 0.0559(10) Uani 1 1 d . . . . .
H14 H 0.0498 0.5772 0.6134 0.067 Uiso 1 1 calc R . . . .
C15 C 0.1612(5) 0.55560(14) 0.2975(3) 0.0331(7) Uani 1 1 d . . . . .
C16 C 0.3474(5) 0.59591(17) 0.2882(4) 0.0391(7) Uani 1 1 d . . . . .
H16 H 0.4788 0.5883 0.3480 0.047 Uiso 1 1 calc R . . . .
C17 C 0.3424(6) 0.64677(18) 0.1929(4) 0.0442(8) Uani 1 1 d . . . . .
H17 H 0.4702 0.6725 0.1882 0.053 Uiso 1 1 calc R . . . .
C18 C 0.1465(6) 0.65987(16) 0.1034(4) 0.0417(8) Uani 1 1 d . . . . .
C19 C -0.0417(6) 0.62123(16) 0.1129(4) 0.0413(8) Uani 1 1 d . . . . .
H19 H -0.1748 0.6299 0.0556 0.050 Uiso 1 1 calc R . . . .
C20 C -0.0325(6) 0.56976(16) 0.2075(4) 0.0385(8) Uani 1 1 d . . . . .
H20 H -0.1598 0.5437 0.2112 0.046 Uiso 1 1 calc R . . . .
C21 C -0.0401(9) 0.7261(2) -0.0806(6) 0.0739(15) Uani 1 1 d . . . . .
H21A H -0.1612 0.7375 -0.0218 0.111 Uiso 1 1 calc GR . . . .
H21B H -0.0845 0.6895 -0.1395 0.111 Uiso 1 1 calc GR . . . .
H21C H -0.0079 0.7615 -0.1422 0.111 Uiso 1 1 calc GR . . . .
C22 C -0.0033(5) 0.42115(15) 0.2216(3) 0.0316(6) Uani 1 1 d . . . . .
C23 C 0.1257(5) 0.42929(15) 0.1027(3) 0.0338(7) Uani 1 1 d . . . . .
H23 H 0.2658 0.4498 0.1154 0.041 Uiso 1 1 calc R . . . .
C24 C 0.0490(5) 0.40750(16) -0.0332(4) 0.0377(7) Uani 1 1 d . . . . .
H24 H 0.1373 0.4138 -0.1112 0.045 Uiso 1 1 calc R . . . .
C25 C -0.1592(5) 0.37615(15) -0.0554(3) 0.0362(7) Uani 1 1 d . . . . .
C26 C -0.2917(5) 0.36852(17) 0.0606(4) 0.0384(7) Uani 1 1 d . . . . .
H26 H -0.4334 0.3490 0.0471 0.046 Uiso 1 1 calc R . . . .
C27 C -0.2116(5) 0.39020(18) 0.1969(3) 0.0380(7) Uani 1 1 d . . . . .
H27 H -0.3001 0.3839 0.2749 0.046 Uiso 1 1 calc R . . . .
C28 C -0.4342(6) 0.3279(2) -0.2238(4) 0.0529(10) Uani 1 1 d . . . . .
H28A H -0.4574 0.2931 -0.1585 0.079 Uiso 1 1 calc GR . . . .
H28B H -0.4481 0.3124 -0.3222 0.079 Uiso 1 1 calc GR . . . .
H28C H -0.5462 0.3605 -0.2123 0.079 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 C2 1.777(3) . ?
S1 C3 1.771(3) . ?
O1 C18 1.360(4) . ?
O1 C21 1.432(5) . ?
O2 C25 1.357(4) . ?
O2 C28 1.419(4) . ?
C1 C2 1.353(4) . ?
C1 C9 1.497(4) . ?
C1 C15 1.482(4) . ?
C2 C22 1.486(4) . ?
C3 C4 1.385(5) . ?
C3 C8 1.385(5) . ?
C4 C5 1.380(5) . ?
C5 C6 1.373(6) . ?
C6 C7 1.368(6) . ?
C7 C8 1.387(6) . ?
C9 C10 1.379(5) . ?
C9 C14 1.375(5) . ?
C10 C11 1.384(6) . ?
C11 C12 1.349(8) . ?
C12 C13 1.387(8) . ?
C13 C14 1.385(6) . ?
C15 C16 1.392(4) . ?
C15 C20 1.391(5) . ?
C16 C17 1.376(5) . ?
C17 C18 1.395(5) . ?
C18 C19 1.381(5) . ?
C19 C20 1.381(5) . ?
C22 C23 1.393(4) . ?
C22 C27 1.392(4) . ?
C23 C24 1.375(5) . ?
C24 C25 1.394(5) . ?
C25 C26 1.383(4) . ?
C26 C27 1.384(4) . ?

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
C3 S1 C2 104.76(15) . . ?
C18 O1 C21 117.6(3) . . ?
C25 O2 C28 118.1(3) . . ?
C2 C1 C9 121.8(3) . . ?
C2 C1 C15 123.1(3) . . ?
C15 C1 C9 115.1(3) . . ?
C1 C2 S1 117.2(2) . . ?
C1 C2 C22 125.3(3) . . ?
C22 C2 S1 117.1(2) . . ?
C4 C3 S1 123.2(3) . . ?
C4 C3 C8 119.2(3) . . ?
C8 C3 S1 117.4(3) . . ?
C5 C4 C3 120.6(3) . . ?
C6 C5 C4 120.0(4) . . ?
C7 C6 C5 119.8(4) . . ?
C6 C7 C8 120.9(4) . . ?
C3 C8 C7 119.4(4) . . ?
C10 C9 C1 120.5(3) . . ?
C14 C9 C1 121.1(3) . . ?
C14 C9 C10 118.4(3) . . ?
C9 C10 C11 121.3(4) . . ?
C12 C11 C10 120.2(4) . . ?
C11 C12 C13 119.4(4) . . ?
C14 C13 C12 120.5(5) . . ?
C9 C14 C13 120.1(4) . . ?
C16 C15 C1 120.4(3) . . ?
C20 C15 C1 122.8(3) . . ?
C20 C15 C16 116.9(3) . . ?
C17 C16 C15 121.8(3) . . ?
C16 C17 C18 120.3(3) . . ?
O1 C18 C17 116.0(3) . . ?
O1 C18 C19 125.1(3) . . ?
C19 C18 C17 118.9(3) . . ?
C18 C19 C20 120.1(3) . . ?
C19 C20 C15 122.1(3) . . ?
C23 C22 C2 121.4(3) . . ?
C27 C22 C2 121.4(3) . . ?
C27 C22 C23 117.3(3) . . ?
C24 C23 C22 121.0(3) . . ?
C23 C24 C25 120.9(3) . . ?
O2 C25 C24 116.1(3) . . ?
O2 C25 C26 124.8(3) . . ?
C26 C25 C24 119.1(3) . . ?
C25 C26 C27 119.4(3) . . ?
C26 C27 C22 122.4(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C2 C22 C23 -139.9(3) . . . . ?
S1 C2 C22 C27 38.6(4) . . . . ?
S1 C3 C4 C5 174.5(3) . . . . ?
S1 C3 C8 C7 -174.4(3) . . . . ?
O1 C18 C19 C20 178.2(3) . . . . ?
O2 C25 C26 C27 176.4(3) . . . . ?
C1 C2 C22 C23 47.5(5) . . . . ?
C1 C2 C22 C27 -134.0(4) . . . . ?
C1 C9 C10 C11 179.3(4) . . . . ?
C1 C9 C14 C13 179.4(4) . . . . ?
C1 C15 C16 C17 -179.8(3) . . . . ?
C1 C15 C20 C19 178.7(3) . . . . ?
C2 S1 C3 C4 25.7(3) . . . . ?
C2 S1 C3 C8 -159.2(3) . . . . ?
C2 C1 C9 C10 71.3(5) . . . . ?
C2 C1 C9 C14 -110.0(4) . . . . ?
C2 C1 C15 C16 -140.4(3) . . . . ?
C2 C1 C15 C20 41.0(5) . . . . ?
C2 C22 C23 C24 178.5(3) . . . . ?
C2 C22 C27 C26 -179.1(3) . . . . ?
C3 S1 C2 C1 -130.9(3) . . . . ?
C3 S1 C2 C22 55.8(3) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
C4 C3 C8 C7 0.8(5) . . . . ?
C4 C5 C6 C7 0.0(6) . . . . ?
C5 C6 C7 C8 0.3(6) . . . . ?
C6 C7 C8 C3 -0.8(6) . . . . ?
C8 C3 C4 C5 -0.5(5) . . . . ?
C9 C1 C2 S1 17.0(4) . . . . ?
C9 C1 C2 C22 -170.3(3) . . . . ?
C9 C1 C15 C16 41.9(4) . . . . ?
C9 C1 C15 C20 -136.8(3) . . . . ?
C9 C10 C11 C12 0.8(7) . . . . ?
C10 C9 C14 C13 -1.9(6) . . . . ?
C10 C11 C12 C13 -0.8(7) . . . . ?
C11 C12 C13 C14 -0.5(8) . . . . ?
C12 C13 C14 C9 1.9(7) . . . . ?
C14 C9 C10 C11 0.6(6) . . . . ?
C15 C1 C2 S1 -160.6(2) . . . . ?
C15 C1 C2 C22 12.0(5) . . . . ?
C15 C1 C9 C10 -110.9(4) . . . . ?
C15 C1 C9 C14 67.8(4) . . . . ?
C15 C16 C17 C18 0.9(6) . . . . ?
C16 C15 C20 C19 0.0(5) . . . . ?
C16 C17 C18 O1 -179.2(3) . . . . ?
C16 C17 C18 C19 0.4(6) . . . . ?
C17 C18 C19 C20 -1.4(5) . . . . ?
C18 C19 C20 C15 1.2(5) . . . . ?
C20 C15 C16 C17 -1.1(5) . . . . ?
C21 O1 C18 C17 -179.2(4) . . . . ?
C21 O1 C18 C19 1.2(6) . . . . ?
C22 C23 C24 C25 -0.6(5) . . . . ?
C23 C22 C27 C26 -0.6(5) . . . . ?
C23 C24 C25 O2 -177.1(3) . . . . ?
C23 C24 C25 C26 1.6(5) . . . . ?
C24 C25 C26 C27 -2.2(5) . . . . ?
C25 C26 C27 C22 1.7(6) . . . . ?
C27 C22 C23 C24 0.0(5) . . . . ?
C28 O2 C25 C24 -173.4(3) . . . . ?
C28 O2 C25 C26 8.0(5) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 988537'
#######################################################################
#
#                 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_sa3060

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H28 O4 S'
_chemical_formula_sum            'C30 H28 O4 S'
_chemical_formula_weight         484.58

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   9.694(3)
_cell_length_b                   9.672(3)
_cell_length_c                   27.021(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.745(3)
_cell_angle_gamma                90.00
_cell_volume                     2520.8(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7283
_cell_measurement_theta_min      1.51
_cell_measurement_theta_max      27.46

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6142
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17290
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.46
_reflns_number_total             5749
_reflns_number_gt                5139
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'Olex2 ver 1.1'
_computing_molecular_graphics    'Olex2 ver 1.1'
_computing_publication_material  'SHELX97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0419P)²+1.6827P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5749
_refine_ls_number_parameters     320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.1459
_refine_ls_wR_factor_gt          0.1406
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_restrained_S_all      1.181
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.06459(6) 0.59267(6) 0.07294(2) 0.03566(17) Uani 1 1 d . . .
O1 O 0.3216(2) 1.0467(2) -0.03311(8) 0.0576(6) Uani 1 1 d . . .
O2 O 0.54242(17) 0.96172(19) 0.20170(7) 0.0442(4) Uani 1 1 d . . .
O3 O -0.07487(19) 0.7842(2) 0.36053(6) 0.0446(4) Uani 1 1 d . . .
O4 O -0.55968(18) 0.4205(2) 0.06565(7) 0.0490(5) Uani 1 1 d . . .
C1 C 0.1426(2) 0.7283(2) 0.04148(8) 0.0305(5) Uani 1 1 d . . .
C2 C 0.1051(3) 0.8665(3) 0.04667(9) 0.0363(5) Uani 1 1 d . . .
H2 H 0.0356 0.8899 0.0676 0.044 Uiso 1 1 calc R . .
C3 C 0.1678(3) 0.9689(3) 0.02176(9) 0.0388(6) Uani 1 1 d . . .
H3 H 0.1428 1.0627 0.0262 0.047 Uiso 1 1 calc R . .
C4 C 0.2673(3) 0.9362(3) -0.00972(9) 0.0395(6) Uani 1 1 d . . .
C5 C 0.3052(3) 0.7999(3) -0.01561(9) 0.0402(6) Uani 1 1 d . . .
H5 H 0.3728 0.7768 -0.0374 0.048 Uiso 1 1 calc R . .
C6 C 0.2439(2) 0.6969(3) 0.01054(8) 0.0349(5) Uani 1 1 d . . .
H6 H 0.2718 0.6035 0.0072 0.042 Uiso 1 1 calc R . .
C7 C 0.4146(4) 1.0174(3) -0.06944(12) 0.0654(9) Uani 1 1 d . . .
H7A H 0.3676 0.9596 -0.0958 0.098 Uiso 1 1 calc R . .
H7B H 0.4958 0.9682 -0.0537 0.098 Uiso 1 1 calc R . .
H7C H 0.4442 1.1041 -0.0838 0.098 Uiso 1 1 calc R . .
C8 C 0.0557(2) 0.6673(2) 0.13303(8) 0.0302(5) Uani 1 1 d . . .
C9 C 0.1824(2) 0.7427(2) 0.15373(8) 0.0290(5) Uani 1 1 d . . .
C10 C 0.3146(2) 0.6951(2) 0.14633(8) 0.0308(5) Uani 1 1 d . . .
H10 H 0.3240 0.6101 0.1294 0.037 Uiso 1 1 calc R . .
C11 C 0.4320(2) 0.7687(2) 0.16302(8) 0.0317(5) Uani 1 1 d . . .
H11 H 0.5209 0.7335 0.1579 0.038 Uiso 1 1 calc R . .
C12 C 0.4205(2) 0.8942(2) 0.18736(8) 0.0313(5) Uani 1 1 d . . .
C13 C 0.2899(2) 0.9441(2) 0.19505(8) 0.0328(5) Uani 1 1 d . . .
H13 H 0.2808 1.0291 0.2120 0.039 Uiso 1 1 calc R . .
C14 C 0.1733(2) 0.8692(2) 0.17793(8) 0.0316(5) Uani 1 1 d . . .
H14 H 0.0844 0.9050 0.1828 0.038 Uiso 1 1 calc R . .
C15 C 0.5337(3) 1.0861(3) 0.22903(12) 0.0540(8) Uani 1 1 d . . .
H15A H 0.4772 1.1534 0.2089 0.081 Uiso 1 1 calc R . .
H15B H 0.6270 1.1237 0.2374 0.081 Uiso 1 1 calc R . .
H15C H 0.4909 1.0671 0.2597 0.081 Uiso 1 1 calc R . .
C16 C -0.0585(2) 0.6483(2) 0.15709(8) 0.0296(5) Uani 1 1 d . . .
C17 C -0.0585(2) 0.6826(2) 0.21111(8) 0.0278(5) Uani 1 1 d . . .
C18 C 0.0436(2) 0.6352(2) 0.24663(8) 0.0311(5) Uani 1 1 d . . .
H18 H 0.1163 0.5794 0.2364 0.037 Uiso 1 1 calc R . .
C19 C 0.0430(2) 0.6667(2) 0.29667(8) 0.0338(5) Uani 1 1 d . . .
H19 H 0.1147 0.6331 0.3202 0.041 Uiso 1 1 calc R . .
C20 C -0.0625(2) 0.7474(2) 0.31229(8) 0.0326(5) Uani 1 1 d . . .
C21 C -0.1667(2) 0.7956(2) 0.27721(8) 0.0318(5) Uani 1 1 d . . .
H21 H -0.2394 0.8510 0.2876 0.038 Uiso 1 1 calc R . .
C22 C -0.1650(2) 0.7634(2) 0.22757(8) 0.0288(5) Uani 1 1 d . . .
H22 H -0.2371 0.7965 0.2042 0.035 Uiso 1 1 calc R . .
C23 C 0.0277(3) 0.7355(3) 0.39776(9) 0.0478(7) Uani 1 1 d . . .
H23A H 0.1189 0.7699 0.3909 0.072 Uiso 1 1 calc R . .
H23B H 0.0283 0.6341 0.3976 0.072 Uiso 1 1 calc R . .
H23C H 0.0065 0.7687 0.4304 0.072 Uiso 1 1 calc R . .
C24 C -0.1909(2) 0.5882(2) 0.13336(8) 0.0288(5) Uani 1 1 d . . .
C25 C -0.2577(2) 0.4841(2) 0.15745(8) 0.0330(5) Uani 1 1 d . . .
H25 H -0.2180 0.4523 0.1890 0.040 Uiso 1 1 calc R . .
C26 C -0.3821(3) 0.4249(2) 0.13627(9) 0.0365(5) Uani 1 1 d . . .
H26 H -0.4257 0.3533 0.1530 0.044 Uiso 1 1 calc R . .
C27 C -0.4403(2) 0.4727(3) 0.09050(9) 0.0354(5) Uani 1 1 d . . .
C28 C -0.3779(2) 0.5796(3) 0.06691(8) 0.0362(5) Uani 1 1 d . . .
H28 H -0.4195 0.6140 0.0360 0.043 Uiso 1 1 calc R . .
C29 C -0.2561(2) 0.6359(3) 0.08804(8) 0.0338(5) Uani 1 1 d . . .
H29 H -0.2149 0.7094 0.0714 0.041 Uiso 1 1 calc R . .
C30 C -0.6347(3) 0.3183(3) 0.09005(13) 0.0582(8) Uani 1 1 d . . .
H30A H -0.7170 0.2907 0.0683 0.087 Uiso 1 1 calc R . .
H30B H -0.6632 0.3566 0.1210 0.087 Uiso 1 1 calc R . .
H30C H -0.5753 0.2375 0.0976 0.087 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.773(2) . ?
S1 C8 1.787(2) . ?
O1 C4 1.374(3) . ?
O1 C7 1.426(3) . ?
O2 C12 1.371(3) . ?
O2 C15 1.419(3) . ?
O3 C20 1.368(3) . ?
O3 C23 1.422(3) . ?
O4 C27 1.374(3) . ?
O4 C30 1.427(4) . ?
C1 C6 1.386(3) . ?
C1 C2 1.396(3) . ?
C2 C3 1.373(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(4) . ?
C5 C6 1.389(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C16 1.352(3) . ?
C8 C9 1.488(3) . ?
C9 C14 1.394(3) . ?
C9 C10 1.395(3) . ?
C10 C11 1.379(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(3) . ?
C13 C14 1.382(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C24 1.494(3) . ?
C16 C17 1.497(3) . ?
C17 C18 1.386(3) . ?
C17 C22 1.402(3) . ?
C18 C19 1.387(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(3) . ?
C21 C22 1.379(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.393(3) . ?
C24 C29 1.399(3) . ?
C25 C26 1.404(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(4) . ?
C28 C29 1.371(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
C1 S1 C8 101.46(11) . . ?
C4 O1 C7 117.3(2) . . ?
C12 O2 C15 117.14(19) . . ?
C20 O3 C23 117.8(2) . . ?
C27 O4 C30 118.1(2) . . ?
C6 C1 C2 118.6(2) . . ?
C6 C1 S1 119.29(18) . . ?
C2 C1 S1 122.16(17) . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 120.4(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
O1 C4 C5 124.8(2) . . ?
O1 C4 C3 115.3(2) . . ?
C5 C4 C3 119.9(2) . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 121.0(2) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C16 C8 C9 124.8(2) . . ?
C16 C8 S1 119.90(18) . . ?
C9 C8 S1 115.25(15) . . ?
C14 C9 C10 117.3(2) . . ?
C14 C9 C8 121.2(2) . . ?
C10 C9 C8 121.3(2) . . ?
C11 C10 C9 121.5(2) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 120.2(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
O2 C12 C13 124.4(2) . . ?
O2 C12 C11 116.2(2) . . ?
C13 C12 C11 119.4(2) . . ?
C14 C13 C12 119.7(2) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C9 121.9(2) . . ?
C13 C14 H14 119.0 . . ?
C9 C14 H14 119.0 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C16 C24 123.8(2) . . ?
C8 C16 C17 121.2(2) . . ?
C24 C16 C17 114.90(18) . . ?
C18 C17 C22 117.5(2) . . ?
C18 C17 C16 122.1(2) . . ?
C22 C17 C16 120.3(2) . . ?
C17 C18 C19 122.0(2) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C20 C19 C18 119.7(2) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
O3 C20 C19 125.1(2) . . ?
O3 C20 C21 115.7(2) . . ?
C19 C20 C21 119.2(2) . . ?
C22 C21 C20 120.5(2) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C17 121.0(2) . . ?
C21 C22 H22 119.5 . . ?
C17 C22 H22 119.5 . . ?
O3 C23 H23A 109.5 . . ?
O3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 117.2(2) . . ?
C25 C24 C16 120.0(2) . . ?
C29 C24 C16 122.8(2) . . ?
C24 C25 C26 121.6(2) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C27 C26 C25 119.0(2) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
O4 C27 C28 115.8(2) . . ?
O4 C27 C26 124.1(2) . . ?
C28 C27 C26 120.1(2) . . ?
C29 C28 C27 120.2(2) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C24 121.9(2) . . ?
C28 C29 H29 119.1 . . ?
C24 C29 H29 119.1 . . ?
O4 C30 H30A 109.5 . . ?
O4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
C8 S1 C1 C6 138.60(19) . . . . ?
C8 S1 C1 C2 -41.6(2) . . . . ?
C6 C1 C2 C3 -0.3(3) . . . . ?
S1 C1 C2 C3 179.94(19) . . . . ?
C1 C2 C3 C4 1.4(4) . . . . ?
C7 O1 C4 C5 5.9(4) . . . . ?
C7 O1 C4 C3 -174.2(3) . . . . ?
C2 C3 C4 O1 179.2(2) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
O1 C4 C5 C6 179.3(2) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C2 C1 C6 C5 -1.3(3) . . . . ?
S1 C1 C6 C5 178.55(19) . . . . ?
C4 C5 C6 C1 1.7(4) . . . . ?
C1 S1 C8 C16 139.0(2) . . . . ?
C1 S1 C8 C9 -43.56(19) . . . . ?
C16 C8 C9 C14 -45.2(3) . . . . ?
S1 C8 C9 C14 137.53(19) . . . . ?
C16 C8 C9 C10 139.9(2) . . . . ?
S1 C8 C9 C10 -37.4(3) . . . . ?
C14 C9 C10 C11 1.2(3) . . . . ?
C8 C9 C10 C11 176.3(2) . . . . ?
C9 C10 C11 C12 -0.8(3) . . . . ?
C15 O2 C12 C13 4.3(4) . . . . ?
C15 O2 C12 C11 -176.6(2) . . . . ?
C10 C11 C12 O2 -178.6(2) . . . . ?
C10 C11 C12 C13 0.5(3) . . . . ?
O2 C12 C13 C14 178.3(2) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C12 C13 C14 C9 1.2(4) . . . . ?
C10 C9 C14 C13 -1.4(3) . . . . ?
C8 C9 C14 C13 -176.5(2) . . . . ?
C9 C8 C16 C24 171.9(2) . . . . ?
S1 C8 C16 C24 -10.9(3) . . . . ?
C9 C8 C16 C17 -10.3(4) . . . . ?
S1 C8 C16 C17 166.88(17) . . . . ?
C8 C16 C17 C18 -50.5(3) . . . . ?
C24 C16 C17 C18 127.5(2) . . . . ?
C8 C16 C17 C22 130.6(2) . . . . ?
C24 C16 C17 C22 -51.4(3) . . . . ?
C22 C17 C18 C19 -0.7(3) . . . . ?
C16 C17 C18 C19 -179.7(2) . . . . ?
C17 C18 C19 C20 0.3(4) . . . . ?
C23 O3 C20 C19 -0.4(3) . . . . ?
C23 O3 C20 C21 178.9(2) . . . . ?
C18 C19 C20 O3 179.4(2) . . . . ?
C18 C19 C20 C21 0.1(3) . . . . ?
O3 C20 C21 C22 -179.4(2) . . . . ?
C19 C20 C21 C22 0.0(3) . . . . ?
C20 C21 C22 C17 -0.4(3) . . . . ?
C18 C17 C22 C21 0.8(3) . . . . ?
C16 C17 C22 C21 179.8(2) . . . . ?
C8 C16 C24 C25 132.5(2) . . . . ?
C17 C16 C24 C25 -45.5(3) . . . . ?
C8 C16 C24 C29 -50.2(3) . . . . ?
C17 C16 C24 C29 131.8(2) . . . . ?
C29 C24 C25 C26 2.6(3) . . . . ?
C16 C24 C25 C26 -179.9(2) . . . . ?
C24 C25 C26 C27 -0.6(3) . . . . ?
C30 O4 C27 C28 -174.8(2) . . . . ?
C30 O4 C27 C26 5.2(3) . . . . ?
C25 C26 C27 O4 178.3(2) . . . . ?
C25 C26 C27 C28 -1.7(3) . . . . ?
O4 C27 C28 C29 -178.1(2) . . . . ?
C26 C27 C28 C29 1.9(3) . . . . ?
C27 C28 C29 C24 0.2(4) . . . . ?
C25 C24 C29 C28 -2.4(3) . . . . ?
C16 C24 C29 C28 -179.8(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.051
_database_code_depnum_ccdc_archive 'CCDC 988538'
