# Electronic Supplementary Material (ESI) for ChemComm.
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 892304'
_audit_update_record             
;
2012-07-16 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;
#TrackingRef 'ss-i.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13.50 H12 O1.50 S0'
_chemical_formula_weight         198.23

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           ?
_symmetry_space_group_name_H-M   ?

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                   18.7438(12)
_cell_length_b                   5.9398(4)
_cell_length_c                   19.1345(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.094(6)
_cell_angle_gamma                90.00
_cell_volume                     2128.9(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9703
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.26
_diffrn_reflns_theta_max         29.10
_reflns_number_total             4871
_reflns_number_gt                2947
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0711P)²+1.4688P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0021(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4871
_refine_ls_number_parameters     265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0739
_refine_ls_wR_factor_ref         0.1987
_refine_ls_wR_factor_gt          0.1674
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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
C22 C 0.30827(15) 0.1872(5) 0.07644(16) 0.0500(7) Uiso 1 1 d . . .
H22 H 0.3133 0.3063 0.1078 0.060 Uiso 1 1 calc R . .
C23 C 0.34866(18) 0.1823(6) 0.01822(18) 0.0654(9) Uiso 1 1 d . . .
H23 H 0.3809 0.2975 0.0099 0.078 Uiso 1 1 calc R . .
C26 C 0.3409(2) 0.0016(7) -0.02882(17) 0.0786(12) Uani 1 1 d . . .
H26 H 0.3689 -0.0022 -0.0680 0.094 Uiso 1 1 calc R . .
C25 C 0.29413(19) -0.1661(6) -0.01874(19) 0.0684(9) Uiso 1 1 d . . .
H25 H 0.2899 -0.2830 -0.0510 0.082 Uiso 1 1 calc R . .
C28 C 0.10484(19) 0.5710(5) 0.3782(2) 0.0703(10) Uani 1 1 d . . .
H28A H 0.1347 0.6012 0.3396 0.105 Uiso 1 1 calc R . .
H28B H 0.1295 0.6127 0.4211 0.105 Uiso 1 1 calc R . .
H28C H 0.0615 0.6567 0.3729 0.105 Uiso 1 1 calc R . .
H9 H 0.2307(13) 0.335(4) 0.1878(13) 0.035(7) Uiso 1 1 d . . .
H8 H 0.3135(14) -0.017(5) 0.2430(14) 0.045(7) Uiso 1 1 d . . .
O3 O 0.26450(9) 0.1119(3) 0.32730(9) 0.0452(5) Uani 1 1 d . . .
C10 C 0.21600(13) 0.0078(4) 0.14988(13) 0.0375(6) Uani 1 1 d . . .
C16 C 0.16773(12) 0.2036(4) 0.25865(13) 0.0373(6) Uani 1 1 d . . .
O1 O 0.06519(9) 0.2907(4) 0.18875(10) 0.0538(6) Uani 1 1 d . . .
C11 C 0.25866(13) 0.0119(5) 0.08942(13) 0.0408(6) Uani 1 1 d . . .
C17 C 0.19398(13) 0.1662(4) 0.32316(13) 0.0368(6) Uani 1 1 d . . .
C18 C 0.15611(14) 0.1809(5) 0.38912(14) 0.0423(6) Uani 1 1 d . . .
H18A H 0.1870 0.2508 0.4246 0.051 Uiso 1 1 calc R . .
H18B H 0.1447 0.0304 0.4049 0.051 Uiso 1 1 calc R . .
C9 C 0.22604(13) 0.1851(5) 0.20640(14) 0.0372(6) Uani 1 1 d . . .
C21 C 0.09250(13) 0.2563(4) 0.24689(14) 0.0379(6) Uani 1 1 d . . .
C30 C 0.04819(13) 0.2529(5) 0.31114(14) 0.0435(7) Uani 1 1 d . . .
H30A H 0.0290 0.1024 0.3164 0.052 Uiso 1 1 calc R . .
H30B H 0.0081 0.3540 0.3033 0.052 Uiso 1 1 calc R . .
C7 C 0.34787(14) 0.3170(5) 0.26306(15) 0.0458(7) Uani 1 1 d . . .
C8 C 0.29130(13) 0.1323(5) 0.25646(14) 0.0402(6) Uani 1 1 d . . .
C15 C 0.16817(14) -0.1641(5) 0.15711(15) 0.0470(7) Uani 1 1 d . . .
H15 H 0.1400 -0.1660 0.1961 0.056 Uiso 1 1 calc R . .
C14 C 0.16038(16) -0.3369(5) 0.10776(16) 0.0542(8) Uani 1 1 d . . .
H14 H 0.1270 -0.4504 0.1137 0.065 Uiso 1 1 calc R . .
C12 C 0.25160(15) -0.1655(5) 0.04015(14) 0.0494(7) Uani 1 1 d . . .
C19 C 0.08682(14) 0.3190(5) 0.37988(15) 0.0459(7) Uani 1 1 d . . .
C1 C 0.41407(13) 0.2703(5) 0.30580(14) 0.0431(7) Uani 1 1 d . . .
C13 C 0.20180(17) -0.3378(5) 0.05119(16) 0.0583(8) Uani 1 1 d . . .
H13 H 0.1972 -0.4547 0.0190 0.070 Uiso 1 1 calc R . .
O4 O 0.33722(13) 0.4997(4) 0.23585(15) 0.0817(8) Uani 1 1 d . . .
C2 C 0.42473(15) 0.0736(6) 0.34319(16) 0.0552(8) Uani 1 1 d . . .
H2 H 0.3900 -0.0381 0.3416 0.066 Uiso 1 1 calc R . .
C6 C 0.46702(15) 0.4354(6) 0.30836(17) 0.0580(8) Uani 1 1 d . . .
H6 H 0.4603 0.5684 0.2833 0.070 Uiso 1 1 calc R . .
C4 C 0.53927(18) 0.2079(8) 0.3848(2) 0.0799(12) Uani 1 1 d . . .
H4 H 0.5814 0.1869 0.4113 0.096 Uiso 1 1 calc R . .
C5 C 0.52893(17) 0.4028(8) 0.3476(2) 0.0749(11) Uani 1 1 d . . .
H5 H 0.5640 0.5136 0.3489 0.090 Uiso 1 1 calc R . .
C20 C 0.03913(19) 0.2711(7) 0.44121(18) 0.0772(11) Uani 1 1 d . . .
H20A H -0.0031 0.3621 0.4369 0.116 Uiso 1 1 calc R . .
H20B H 0.0646 0.3061 0.4843 0.116 Uiso 1 1 calc R . .
H20C H 0.0260 0.1149 0.4409 0.116 Uiso 1 1 calc R . .
C3 C 0.48738(18) 0.0422(7) 0.3833(2) 0.0742(11) Uani 1 1 d . . .
H3 H 0.4943 -0.0896 0.4089 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
C22 C23 1.370(4) . ?
C22 C11 1.424(4) . ?
C22 H22 0.9300 . ?
C23 C26 1.405(5) . ?
C23 H23 0.9300 . ?
C26 C25 1.346(5) . ?
C26 H26 0.9300 . ?
C25 C12 1.404(4) . ?
C25 H25 0.9300 . ?
C28 C19 1.535(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
O3 C17 1.360(3) . ?
O3 C8 1.468(3) . ?
C10 C15 1.369(4) . ?
C10 C11 1.430(4) . ?
C10 C9 1.516(4) . ?
C16 C17 1.331(3) . ?
C16 C21 1.454(3) . ?
C16 C9 1.512(3) . ?
O1 C21 1.225(3) . ?
C11 C12 1.417(4) . ?
C17 C18 1.473(4) . ?
C18 C19 1.541(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C9 C8 1.558(3) . ?
C9 H9 0.96(3) . ?
C21 C30 1.509(4) . ?
C30 C19 1.529(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C7 O4 1.217(3) . ?
C7 C1 1.487(4) . ?
C7 C8 1.528(4) . ?
C8 H8 1.02(3) . ?
C15 C14 1.399(4) . ?
C15 H15 0.9300 . ?
C14 C13 1.355(4) . ?
C14 H14 0.9300 . ?
C12 C13 1.406(4) . ?
C19 C20 1.528(4) . ?
C1 C2 1.381(4) . ?
C1 C6 1.395(4) . ?
C13 H13 0.9300 . ?
C2 C3 1.391(4) . ?
C2 H2 0.9300 . ?
C6 C5 1.372(4) . ?
C6 H6 0.9300 . ?
C4 C5 1.369(6) . ?
C4 C3 1.383(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C3 H3 0.9300 . ?

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
C23 C22 C11 120.7(3) . . ?
C23 C22 H22 119.7 . . ?
C11 C22 H22 119.7 . . ?
C22 C23 C26 119.4(3) . . ?
C22 C23 H23 120.3 . . ?
C26 C23 H23 120.3 . . ?
C25 C26 C23 121.7(3) . . ?
C25 C26 H26 119.1 . . ?
C23 C26 H26 119.1 . . ?
C26 C25 C12 120.4(4) . . ?
C26 C25 H25 119.8 . . ?
C12 C25 H25 119.8 . . ?
C19 C28 H28A 109.5 . . ?
C19 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C19 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C17 O3 C8 106.93(18) . . ?
C15 C10 C11 118.8(3) . . ?
C15 C10 C9 120.7(2) . . ?
C11 C10 C9 120.4(2) . . ?
C17 C16 C21 120.2(2) . . ?
C17 C16 C9 110.5(2) . . ?
C21 C16 C9 129.3(2) . . ?
C12 C11 C22 118.3(3) . . ?
C12 C11 C10 118.9(2) . . ?
C22 C11 C10 122.8(3) . . ?
C16 C17 O3 114.8(2) . . ?
C16 C17 C18 127.7(2) . . ?
O3 C17 C18 117.5(2) . . ?
C17 C18 C19 111.3(2) . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C16 C9 C10 116.6(2) . . ?
C16 C9 C8 100.3(2) . . ?
C10 C9 C8 111.9(2) . . ?
C16 C9 H9 104.7(15) . . ?
C10 C9 H9 112.9(15) . . ?
C8 C9 H9 109.5(15) . . ?
O1 C21 C16 123.2(2) . . ?
O1 C21 C30 121.2(2) . . ?
C16 C21 C30 115.5(2) . . ?
C21 C30 C19 116.1(2) . . ?
C21 C30 H30A 108.3 . . ?
C19 C30 H30A 108.3 . . ?
C21 C30 H30B 108.3 . . ?
C19 C30 H30B 108.3 . . ?
H30A C30 H30B 107.4 . . ?
O4 C7 C1 121.5(3) . . ?
O4 C7 C8 120.2(2) . . ?
C1 C7 C8 118.3(3) . . ?
O3 C8 C7 104.1(2) . . ?
O3 C8 C9 107.28(18) . . ?
C7 C8 C9 115.7(2) . . ?
O3 C8 H8 108.7(15) . . ?
C7 C8 H8 110.9(15) . . ?
C9 C8 H8 109.8(15) . . ?
C10 C15 C14 122.1(3) . . ?
C10 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C13 C14 C15 119.6(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C25 C12 C13 121.2(3) . . ?
C25 C12 C11 119.6(3) . . ?
C13 C12 C11 119.2(3) . . ?
C20 C19 C30 109.9(2) . . ?
C20 C19 C28 109.5(3) . . ?
C30 C19 C28 109.3(3) . . ?
C20 C19 C18 109.1(3) . . ?
C30 C19 C18 109.4(2) . . ?
C28 C19 C18 109.7(2) . . ?
C2 C1 C6 119.2(3) . . ?
C2 C1 C7 123.0(3) . . ?
C6 C1 C7 117.8(3) . . ?
C14 C13 C12 121.3(3) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C1 C2 C3 120.2(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?

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
C11 C22 C23 C26 -0.2(5) . . . . ?
C22 C23 C26 C25 0.9(5) . . . . ?
C23 C26 C25 C12 -0.5(5) . . . . ?
C23 C22 C11 C12 -0.8(4) . . . . ?
C23 C22 C11 C10 179.1(3) . . . . ?
C15 C10 C11 C12 -1.9(3) . . . . ?
C9 C10 C11 C12 175.4(2) . . . . ?
C15 C10 C11 C22 178.1(2) . . . . ?
C9 C10 C11 C22 -4.6(4) . . . . ?
C21 C16 C17 O3 178.1(2) . . . . ?
C9 C16 C17 O3 -2.6(3) . . . . ?
C21 C16 C17 C18 -3.1(4) . . . . ?
C9 C16 C17 C18 176.2(2) . . . . ?
C8 O3 C17 C16 5.0(3) . . . . ?
C8 O3 C17 C18 -174.0(2) . . . . ?
C16 C17 C18 C19 -18.4(4) . . . . ?
O3 C17 C18 C19 160.4(2) . . . . ?
C17 C16 C9 C10 120.2(2) . . . . ?
C21 C16 C9 C10 -60.6(4) . . . . ?
C17 C16 C9 C8 -0.8(3) . . . . ?
C21 C16 C9 C8 178.4(3) . . . . ?
C15 C10 C9 C16 -17.5(3) . . . . ?
C11 C10 C9 C16 165.3(2) . . . . ?
C15 C10 C9 C8 97.2(3) . . . . ?
C11 C10 C9 C8 -80.1(3) . . . . ?
C17 C16 C21 O1 -179.4(3) . . . . ?
C9 C16 C21 O1 1.4(4) . . . . ?
C17 C16 C21 C30 -2.9(4) . . . . ?
C9 C16 C21 C30 177.9(3) . . . . ?
O1 C21 C30 C19 -152.2(3) . . . . ?
C16 C21 C30 C19 31.2(3) . . . . ?
C17 O3 C8 C7 117.9(2) . . . . ?
C17 O3 C8 C9 -5.2(3) . . . . ?
O4 C7 C8 O3 -110.2(3) . . . . ?
C1 C7 C8 O3 67.2(3) . . . . ?
O4 C7 C8 C9 7.1(4) . . . . ?
C1 C7 C8 C9 -175.5(2) . . . . ?
C16 C9 C8 O3 3.6(3) . . . . ?
C10 C9 C8 O3 -120.7(2) . . . . ?
C16 C9 C8 C7 -112.0(2) . . . . ?
C10 C9 C8 C7 123.7(3) . . . . ?
C11 C10 C15 C14 0.8(4) . . . . ?
C9 C10 C15 C14 -176.5(2) . . . . ?
C10 C15 C14 C13 0.9(4) . . . . ?
C26 C25 C12 C13 179.2(3) . . . . ?
C26 C25 C12 C11 -0.6(5) . . . . ?
C22 C11 C12 C25 1.2(4) . . . . ?
C10 C11 C12 C25 -178.8(3) . . . . ?
C22 C11 C12 C13 -178.6(2) . . . . ?
C10 C11 C12 C13 1.4(4) . . . . ?
C21 C30 C19 C20 -170.8(3) . . . . ?
C21 C30 C19 C28 69.0(3) . . . . ?
C21 C30 C19 C18 -51.0(3) . . . . ?
C17 C18 C19 C20 163.0(2) . . . . ?
C17 C18 C19 C30 42.7(3) . . . . ?
C17 C18 C19 C28 -77.1(3) . . . . ?
O4 C7 C1 C2 173.2(3) . . . . ?
C8 C7 C1 C2 -4.2(4) . . . . ?
O4 C7 C1 C6 -6.0(4) . . . . ?
C8 C7 C1 C6 176.6(3) . . . . ?
C15 C14 C13 C12 -1.4(4) . . . . ?
C25 C12 C13 C14 -179.6(3) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
C6 C1 C2 C3 0.5(4) . . . . ?
C7 C1 C2 C3 -178.8(3) . . . . ?
C2 C1 C6 C5 0.0(4) . . . . ?
C7 C1 C6 C5 179.3(3) . . . . ?
C3 C4 C5 C6 0.0(6) . . . . ?
C1 C6 C5 C4 -0.2(5) . . . . ?
C5 C4 C3 C2 0.5(6) . . . . ?
C1 C2 C3 C4 -0.7(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.853
_diffrn_reflns_theta_full        29.10
_diffrn_measured_fraction_theta_full 0.853
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.048


