# 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.
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data_b657
#TrackingRef 'web_deposit_cif_file_0_jianwang_1322721197.B657.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H16 O2 S'
_chemical_formula_weight         284.36

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)

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

_cell_length_a                   8.9700(6)
_cell_length_b                   6.0133(4)
_cell_length_c                   28.3443(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.276(2)
_cell_angle_gamma                90.00
_cell_volume                     1522.39(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    2779
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      21.50

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.36
_exptl_crystal_density_meas      'Not measured'
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600
_exptl_absorpt_coefficient_mu    0.211
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8946
_exptl_absorpt_correction_T_max  0.9280
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10737
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         0.72
_diffrn_reflns_theta_max         27.47
_reflns_number_total             6647
_reflns_number_gt                5343
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0870P)²+0.5223P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(11)
_refine_ls_number_reflns         6647
_refine_ls_number_parameters     404
_refine_ls_number_restraints     196
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0708
_refine_ls_wR_factor_ref         0.1821
_refine_ls_wR_factor_gt          0.1707
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C6 C 0.2895(3) 0.6359(5) 0.38945(6) 0.0766(12) Uani 0.592(6) 1 d PGDU A 1
C7 C 0.1833(3) 0.4691(5) 0.38074(7) 0.0776(12) Uani 0.592(6) 1 d PGU A 1
H7 H 0.1624 0.3714 0.4052 0.093 Uiso 0.592(6) 1 calc PR A 1
C8 C 0.1079(3) 0.4467(6) 0.33591(8) 0.0793(12) Uani 0.592(6) 1 d PGU A 1
H8 H 0.0361 0.3339 0.3300 0.095 Uiso 0.592(6) 1 calc PR A 1
C9 C 0.1387(2) 0.5912(6) 0.29978(7) 0.0802(12) Uani 0.592(6) 1 d PGU A 1
H9 H 0.0877 0.5761 0.2695 0.096 Uiso 0.592(6) 1 calc PR A 1
C10 C 0.2449(3) 0.7581(5) 0.30849(7) 0.0800(12) Uani 0.592(6) 1 d PGU A 1
H10 H 0.2658 0.8558 0.2841 0.096 Uiso 0.592(6) 1 calc PR A 1
C11 C 0.3203(3) 0.7804(4) 0.35332(7) 0.0785(12) Uani 0.592(6) 1 d PGU A 1
H11 H 0.3921 0.8933 0.3592 0.094 Uiso 0.592(6) 1 calc PR A 1
C23 C 0.8468(2) 0.5387(5) 0.11346(6) 0.0735(12) Uani 0.592(6) 1 d PGDU A 1
C24 C 0.7535(3) 0.7140(5) 0.12331(6) 0.0746(12) Uani 0.592(6) 1 d PGU A 1
H24 H 0.7311 0.8259 0.1006 0.090 Uiso 0.592(6) 1 calc PR A 1
C25 C 0.6931(3) 0.7236(4) 0.16671(6) 0.0757(12) Uani 0.592(6) 1 d PGU A 1
H25 H 0.6300 0.8422 0.1734 0.091 Uiso 0.592(6) 1 calc PR A 1
C26 C 0.7261(2) 0.5580(4) 0.20027(5) 0.0761(12) Uani 0.592(6) 1 d PGU A 1
H26 H 0.6853 0.5646 0.2296 0.091 Uiso 0.592(6) 1 calc PR A 1
C27 C 0.8194(3) 0.3828(5) 0.19043(7) 0.0763(12) Uani 0.592(6) 1 d PGU A 1
H27 H 0.8417 0.2708 0.2131 0.092 Uiso 0.592(6) 1 calc PR A 1
C28 C 0.8797(3) 0.3731(5) 0.14702(8) 0.0752(12) Uani 0.592(6) 1 d PGU A 1
H28 H 0.9428 0.2546 0.1404 0.090 Uiso 0.592(6) 1 calc PR A 1
C6A C 0.2806(3) 0.6342(5) 0.39026(6) 0.0842(19) Uani 0.408(6) 1 d PGDU A 2
C7A C 0.2200(3) 0.4226(5) 0.38335(7) 0.0847(19) Uani 0.408(6) 1 d PGU A 2
H7A H 0.2452 0.3097 0.4056 0.102 Uiso 0.408(6) 1 calc PR A 2
C8A C 0.1222(3) 0.3781(5) 0.34354(9) 0.0857(19) Uani 0.408(6) 1 d PGU A 2
H8A H 0.0813 0.2351 0.3389 0.103 Uiso 0.408(6) 1 calc PR A 2
C9A C 0.0850(2) 0.5451(6) 0.31065(7) 0.0860(19) Uani 0.408(6) 1 d PGU A 2
H9AA H 0.0189 0.5150 0.2837 0.103 Uiso 0.408(6) 1 calc PR A 2
C10A C 0.1455(3) 0.7567(6) 0.31757(7) 0.0861(19) Uani 0.408(6) 1 d PGU A 2
H10A H 0.1204 0.8696 0.2953 0.103 Uiso 0.408(6) 1 calc PR A 2
C11A C 0.2433(3) 0.8012(4) 0.35737(7) 0.0854(19) Uani 0.408(6) 1 d PGU A 2
H11A H 0.2843 0.9443 0.3621 0.103 Uiso 0.408(6) 1 calc PR A 2
C23A C 0.8373(2) 0.5513(5) 0.11412(6) 0.0678(16) Uani 0.408(6) 1 d PGU A 2
C24A C 0.7671(3) 0.7542(5) 0.12001(7) 0.0686(16) Uani 0.408(6) 1 d PGU A 2
H24A H 0.7671 0.8637 0.0963 0.082 Uiso 0.408(6) 1 calc PR A 2
C25A C 0.6971(3) 0.7952(4) 0.16090(7) 0.0694(16) Uani 0.408(6) 1 d PGU A 2
H25A H 0.6497 0.9324 0.1649 0.083 Uiso 0.408(6) 1 calc PR A 2
C26A C 0.6972(2) 0.6332(4) 0.19590(5) 0.0697(16) Uani 0.408(6) 1 d PGU A 2
H26A H 0.6499 0.6610 0.2235 0.084 Uiso 0.408(6) 1 calc PR A 2
C27A C 0.7674(2) 0.4303(5) 0.19000(7) 0.0697(16) Uani 0.408(6) 1 d PGU A 2
H27A H 0.7674 0.3208 0.2137 0.084 Uiso 0.408(6) 1 calc PR A 2
C28A C 0.8374(3) 0.3893(5) 0.14912(8) 0.0690(16) Uani 0.408(6) 1 d PGU A 2
H28A H 0.8848 0.2521 0.1451 0.083 Uiso 0.408(6) 1 calc PR A 2
S1 S 0.39803(11) 0.6731(2) 0.44317(4) 0.0725(3) Uani 1 1 d D . .
S2 S 0.92935(10) 0.5163(2) 0.06042(3) 0.0694(3) Uani 1 1 d D . .
O1 O 0.1038(3) 1.2517(4) 0.50141(11) 0.0658(7) Uani 1 1 d . . .
O2 O 0.2102(3) 0.9549(4) 0.47697(8) 0.0565(6) Uani 1 1 d . . .
O3 O 0.6029(3) -0.0590(4) -0.00143(11) 0.0666(7) Uani 1 1 d . . .
O4 O 0.7237(3) 0.2368(4) 0.02469(8) 0.0568(6) Uani 1 1 d . . .
C1 C 0.1596(4) 1.0746(6) 0.51164(13) 0.0489(8) Uani 1 1 d . A .
C2 C 0.2603(4) 0.7261(6) 0.48388(11) 0.0472(7) Uani 1 1 d . A .
H2 H 0.1741 0.6255 0.4763 0.057 Uiso 1 1 calc R . .
C3 C 0.3261(4) 0.6809(6) 0.53401(11) 0.0497(7) Uani 1 1 d . . .
H3A H 0.4186 0.7665 0.5408 0.060 Uiso 1 1 calc R A .
H3B H 0.3504 0.5226 0.5377 0.060 Uiso 1 1 calc R . .
C4 C 0.2133(4) 0.7467(6) 0.56845(11) 0.0503(8) Uani 1 1 d . A .
H4 H 0.1194 0.6639 0.5597 0.060 Uiso 1 1 calc R . .
C5 C 0.1804(4) 0.9931(6) 0.56202(12) 0.0529(8) Uani 1 1 d . . .
H5A H 0.0895 1.0277 0.5773 0.064 Uiso 1 1 calc R A .
H5B H 0.2628 1.0769 0.5787 0.064 Uiso 1 1 calc R . .
C12 C 0.2679(4) 0.6867(7) 0.61919(12) 0.0585(9) Uani 1 1 d . . .
C13 C 0.3849(6) 0.8022(11) 0.64385(15) 0.0908(16) Uani 1 1 d . A .
H13 H 0.4284 0.9233 0.6293 0.109 Uiso 1 1 calc R . .
C14 C 0.4382(7) 0.7425(13) 0.68919(17) 0.106(2) Uani 1 1 d . . .
H14 H 0.5180 0.8214 0.7052 0.127 Uiso 1 1 calc R A .
C15 C 0.3737(7) 0.5656(12) 0.71109(16) 0.1049(19) Uani 1 1 d . A .
H15 H 0.4101 0.5214 0.7418 0.126 Uiso 1 1 calc R . .
C16 C 0.2575(7) 0.4575(11) 0.68755(18) 0.1020(18) Uani 1 1 d . . .
H16 H 0.2114 0.3401 0.7026 0.122 Uiso 1 1 calc R A .
C17 C 0.2046(6) 0.5155(8) 0.64181(14) 0.0755(12) Uani 1 1 d . A .
H17 H 0.1243 0.4362 0.6262 0.091 Uiso 1 1 calc R . .
C18 C 0.6545(3) 0.1199(6) -0.01067(13) 0.0483(8) Uani 1 1 d . A .
C19 C 0.7696(4) 0.4644(6) 0.01814(11) 0.0474(7) Uani 1 1 d . A .
H19 H 0.6870 0.5645 0.0253 0.057 Uiso 1 1 calc R . .
C20 C 0.8108(4) 0.5140(7) -0.03093(11) 0.0494(7) Uani 1 1 d . . .
H20A H 0.9000 0.4289 -0.0373 0.059 Uiso 1 1 calc R A .
H20B H 0.8333 0.6726 -0.0338 0.059 Uiso 1 1 calc R . .
C21 C 0.6795(4) 0.4502(6) -0.06635(11) 0.0498(8) Uani 1 1 d . A .
H21 H 0.5907 0.5336 -0.0578 0.060 Uiso 1 1 calc R . .
C22 C 0.6477(4) 0.2054(6) -0.06043(12) 0.0532(8) Uani 1 1 d . . .
H22A H 0.5476 0.1742 -0.0759 0.064 Uiso 1 1 calc R A .
H22B H 0.7195 0.1209 -0.0774 0.064 Uiso 1 1 calc R . .
C29 C 0.7065(4) 0.5145(7) -0.11667(12) 0.0569(8) Uani 1 1 d . . .
C30 C 0.8104(5) 0.4032(11) -0.14113(14) 0.0883(16) Uani 1 1 d . A .
H30 H 0.8618 0.2807 -0.1269 0.106 Uiso 1 1 calc R . .
C31 C 0.8400(6) 0.4693(14) -0.18630(16) 0.107(2) Uani 1 1 d . . .
H31 H 0.9108 0.3922 -0.2025 0.129 Uiso 1 1 calc R A .
C32 C 0.7653(7) 0.6472(12) -0.20680(16) 0.1006(18) Uani 1 1 d . A .
H32 H 0.7832 0.6916 -0.2376 0.121 Uiso 1 1 calc R . .
C33 C 0.6650(7) 0.7606(10) -0.18283(18) 0.0996(18) Uani 1 1 d . . .
H33 H 0.6164 0.8859 -0.1968 0.120 Uiso 1 1 calc R A .
C34 C 0.6337(6) 0.6943(8) -0.13840(15) 0.0741(11) Uani 1 1 d . A .
H34 H 0.5620 0.7721 -0.1227 0.089 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
C6 C7 1.3900 . ?
C6 C11 1.3900 . ?
C6 S1 1.745(2) . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C23 S2 1.7414(18) . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C6A C7A 1.3900 . ?
C6A C11A 1.3900 . ?
C6A S1 1.767(2) . ?
C7A C8A 1.3900 . ?
C8A C9A 1.3900 . ?
C9A C10A 1.3900 . ?
C10A C11A 1.3900 . ?
C23A C24A 1.3900 . ?
C23A C28A 1.3900 . ?
C23A S2 1.8096(18) . ?
C24A C25A 1.3900 . ?
C25A C26A 1.3900 . ?
C26A C27A 1.3900 . ?
C27A C28A 1.3900 . ?
S1 C2 1.795(3) . ?
S2 C19 1.808(3) . ?
O1 C1 1.201(4) . ?
O2 C1 1.331(4) . ?
O2 C2 1.455(4) . ?
O3 C18 1.209(4) . ?
O4 C18 1.330(4) . ?
O4 C19 1.446(4) . ?
C1 C5 1.505(5) . ?
C2 C3 1.512(4) . ?
C3 C4 1.522(5) . ?
C4 C5 1.518(5) . ?
C4 C12 1.520(5) . ?
C12 C17 1.364(6) . ?
C12 C13 1.392(6) . ?
C13 C14 1.377(6) . ?
C14 C15 1.385(9) . ?
C15 C16 1.351(8) . ?
C16 C17 1.384(6) . ?
C18 C22 1.497(5) . ?
C19 C20 1.501(4) . ?
C20 C21 1.525(4) . ?
C21 C22 1.511(5) . ?
C21 C29 1.518(5) . ?
C29 C34 1.378(6) . ?
C29 C30 1.384(6) . ?
C30 C31 1.389(6) . ?
C31 C32 1.364(9) . ?
C32 C33 1.359(8) . ?
C33 C34 1.374(7) . ?

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
C7 C6 C11 120.0 . . ?
C7 C6 S1 124.45(14) . . ?
C11 C6 S1 115.47(14) . . ?
C8 C7 C6 120.0 . . ?
C7 C8 C9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C9 C10 C11 120.0 . . ?
C10 C11 C6 120.0 . . ?
C24 C23 C28 120.0 . . ?
C24 C23 S2 122.95(13) . . ?
C28 C23 S2 117.04(13) . . ?
C23 C24 C25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C26 C27 C28 120.0 . . ?
C27 C28 C23 120.0 . . ?
C7A C6A C11A 120.0 . . ?
C7A C6A S1 115.82(16) . . ?
C11A C6A S1 124.14(16) . . ?
C6A C7A C8A 120.0 . . ?
C9A C8A C7A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C9A C10A C11A 120.0 . . ?
C10A C11A C6A 120.0 . . ?
C24A C23A C28A 120.0 . . ?
C24A C23A S2 116.73(13) . . ?
C28A C23A S2 123.25(13) . . ?
C23A C24A C25A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C27A C28A C23A 120.0 . . ?
C6 S1 C6A 2.7 . . ?
C6 S1 C2 102.83(14) . . ?
C6A S1 C2 100.21(14) . . ?
C23 S2 C19 102.21(14) . . ?
C23 S2 C23A 3.1 . . ?
C19 S2 C23A 100.51(14) . . ?
C1 O2 C2 122.3(3) . . ?
C18 O4 C19 121.5(3) . . ?
O1 C1 O2 117.7(3) . . ?
O1 C1 C5 122.0(4) . . ?
O2 C1 C5 120.2(3) . . ?
O2 C2 C3 112.7(3) . . ?
O2 C2 S1 107.7(2) . . ?
C3 C2 S1 109.9(2) . . ?
C2 C3 C4 109.3(3) . . ?
C5 C4 C12 112.8(3) . . ?
C5 C4 C3 108.1(3) . . ?
C12 C4 C3 111.7(3) . . ?
C1 C5 C4 116.0(3) . . ?
C17 C12 C13 117.9(4) . . ?
C17 C12 C4 120.8(4) . . ?
C13 C12 C4 121.3(4) . . ?
C14 C13 C12 121.3(5) . . ?
C13 C14 C15 119.7(5) . . ?
C16 C15 C14 118.9(4) . . ?
C15 C16 C17 121.6(5) . . ?
C12 C17 C16 120.6(5) . . ?
O3 C18 O4 117.9(3) . . ?
O3 C18 C22 121.8(3) . . ?
O4 C18 C22 120.3(3) . . ?
O4 C19 C20 113.8(3) . . ?
O4 C19 S2 107.2(2) . . ?
C20 C19 S2 109.4(2) . . ?
C19 C20 C21 108.6(3) . . ?
C22 C21 C29 113.6(3) . . ?
C22 C21 C20 108.3(3) . . ?
C29 C21 C20 112.0(3) . . ?
C18 C22 C21 116.6(3) . . ?
C34 C29 C30 117.9(4) . . ?
C34 C29 C21 120.6(4) . . ?
C30 C29 C21 121.3(4) . . ?
C29 C30 C31 121.2(5) . . ?
C32 C31 C30 119.2(6) . . ?
C33 C32 C31 120.2(5) . . ?
C32 C33 C34 120.9(5) . . ?
C33 C34 C29 120.6(5) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.049


_database_code_depnum_ccdc_archive 'CCDC 856259'
