# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

####################################################################### 
# 
# 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_mo1re
_database_code_depnum_ccdc_archive 'CCDC 1048904'
_audit_update_record             
;
2015-02-11 deposited with the CCDC.
2015-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 2-(3-methoxyphenyl)bezothiazole
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22.40 H17.60 N1.60 O1.60 S1.60'
_chemical_formula_weight         386.08

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   14.4054(13)
_cell_length_b                   6.3686(5)
_cell_length_c                   25.906(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.775(10)
_cell_angle_gamma                90.00
_cell_volume                     2326.6(4)
_cell_formula_units_Z            5
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91907
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Crys Alis RED'

_exptl_special_details           
;
 CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

;

_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  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1049
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            8058
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_av_sigmaI/netI    0.1518
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.51
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4031
_reflns_number_gt                2090
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro (Oxford Diffraction,2010)'
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction,2010)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction,2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012)'
_computing_publication_material  'PLATON (Spek,2009)'


_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)+(0.1505P)²+56.5819P] 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     SHELXL
_refine_ls_extinction_coef       0.005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4031
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2778
_refine_ls_R_factor_gt           0.1935
_refine_ls_wR_factor_ref         0.4848
_refine_ls_wR_factor_gt          0.4242
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_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
S3 S 0.1348(3) 0.4957(7) 0.20182(16) 0.0525(12) Uani 1 1 d . . .
O16 O -0.1028(8) 1.1408(17) 0.0245(4) 0.052(3) Uani 1 1 d . . .
N1 N 0.0896(8) 0.4963(19) 0.0998(5) 0.041(3) Uani 1 1 d . . .
C2 C 0.0765(9) 0.602(2) 0.1391(5) 0.031(3) Uani 1 1 d . . .
C4 C 0.1826(9) 0.297(2) 0.1730(6) 0.040(4) Uani 1 1 d . . .
C5 C 0.1495(8) 0.323(2) 0.1182(6) 0.032(3) Uani 1 1 d . . .
C6 C 0.1780(10) 0.177(3) 0.0885(6) 0.046(4) Uani 1 1 d . . .
H6 H 0.1568 0.1792 0.0521 0.055 Uiso 1 1 calc R . .
C7 C 0.2392(11) 0.020(3) 0.1115(8) 0.062(5) Uani 1 1 d . . .
H7 H 0.2595 -0.0767 0.0893 0.074 Uiso 1 1 calc R . .
C8 C 0.2728(11) -0.004(3) 0.1662(9) 0.065(5) Uani 1 1 d . . .
H8 H 0.3131 -0.1140 0.1793 0.078 Uiso 1 1 calc R . .
C9 C 0.2461(10) 0.134(2) 0.1990(7) 0.049(4) Uani 1 1 d . . .
H9 H 0.2663 0.1269 0.2354 0.059 Uiso 1 1 calc R . .
C10 C 0.0169(8) 0.793(2) 0.1320(5) 0.030(3) Uani 1 1 d . . .
C11 C -0.0048(9) 0.881(2) 0.1735(6) 0.042(4) Uani 1 1 d . . .
H11 H 0.0158 0.8274 0.2072 0.051 Uiso 1 1 calc R . .
C12 C -0.0610(11) 1.063(3) 0.1642(7) 0.057(5) Uani 1 1 d . . .
H12 H -0.0770 1.1261 0.1936 0.069 Uiso 1 1 calc R . .
C13 C -0.0968(10) 1.164(2) 0.1136(5) 0.041(4) Uani 1 1 d . . .
H13 H -0.1328 1.2860 0.1094 0.050 Uiso 1 1 calc R . .
C14 C -0.0725(9) 1.062(2) 0.0749(6) 0.035(3) Uani 1 1 d . . .
C15 C -0.0176(9) 0.883(2) 0.0819(5) 0.034(3) Uani 1 1 d . . .
H15 H -0.0025 0.8195 0.0523 0.041 Uiso 1 1 calc R . .
C17 C -0.1525(12) 1.339(3) 0.0132(7) 0.061(5) Uani 1 1 d . . .
H17A H -0.1686 1.3598 -0.0243 0.092 Uiso 1 1 calc R . .
H17B H -0.1125 1.4512 0.0292 0.092 Uiso 1 1 calc R . .
H17C H -0.2094 1.3360 0.0270 0.092 Uiso 1 1 calc R . .
S22 S 0.6161(3) -0.0005(7) 0.20017(16) 0.0528(12) Uani 1 1 d . . .
O35 O 0.6328(8) 0.6476(17) 0.0234(4) 0.051(3) Uani 1 1 d . . .
N20 N 0.5370(8) 0.0003(19) 0.0993(5) 0.040(3) Uani 1 1 d . . .
C21 C 0.5981(9) 0.097(2) 0.1376(5) 0.033(3) Uani 1 1 d . . .
C23 C 0.5340(10) -0.206(2) 0.1718(6) 0.042(4) Uani 1 1 d . . .
C24 C 0.4985(9) -0.173(2) 0.1166(6) 0.041(4) Uani 1 1 d . . .
C25 C 0.5036(10) -0.385(4) 0.1970(6) 0.068(6) Uani 1 1 d . . .
H25 H 0.5272 -0.4191 0.2321 0.082 Uiso 1 1 calc R . .
C26 C 0.4351(12) -0.505(3) 0.1639(8) 0.065(5) Uani 1 1 d . . .
H26 H 0.4092 -0.6161 0.1796 0.079 Uiso 1 1 calc R . .
C27 C 0.4004(11) -0.476(3) 0.1089(8) 0.057(5) Uani 1 1 d . . .
H27 H 0.3558 -0.5661 0.0894 0.068 Uiso 1 1 calc R . .
C28 C 0.4340(10) -0.317(2) 0.0872(7) 0.049(4) Uani 1 1 d . . .
H28 H 0.4149 -0.2975 0.0510 0.059 Uiso 1 1 calc R . .
C29 C 0.6496(9) 0.292(2) 0.1302(5) 0.032(3) Uani 1 1 d . . .
C30 C 0.7258(10) 0.377(2) 0.1717(6) 0.043(4) Uani 1 1 d . . .
H30 H 0.7427 0.3081 0.2038 0.052 Uiso 1 1 calc R . .
C31 C 0.7716(10) 0.557(2) 0.1632(6) 0.039(3) Uani 1 1 d . . .
H31 H 0.8207 0.6114 0.1886 0.047 Uiso 1 1 calc R . .
C32 C 0.7407(10) 0.655(2) 0.1137(6) 0.042(4) Uani 1 1 d . . .
H32 H 0.7682 0.7822 0.1072 0.051 Uiso 1 1 calc R . .
C33 C 0.6679(9) 0.565(2) 0.0732(6) 0.037(3) Uani 1 1 d . . .
C34 C 0.6229(9) 0.388(2) 0.0819(5) 0.031(3) Uani 1 1 d . . .
H34 H 0.5752 0.3315 0.0560 0.038 Uiso 1 1 calc R . .
C36 C 0.6721(12) 0.847(2) 0.0139(6) 0.051(4) Uani 1 1 d . . .
H36A H 0.6445 0.8931 -0.0212 0.077 Uiso 1 1 calc R . .
H36B H 0.7395 0.8337 0.0174 0.077 Uiso 1 1 calc R . .
H36C H 0.6586 0.9474 0.0390 0.077 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
S3 C4 1.687(15) . ?
S3 C2 1.802(14) . ?
O16 C14 1.387(17) . ?
O16 C17 1.449(19) . ?
N1 C2 1.265(17) . ?
N1 C5 1.419(17) . ?
C2 C10 1.478(18) . ?
C4 C5 1.41(2) . ?
C4 C9 1.45(2) . ?
C5 C6 1.328(19) . ?
C6 C7 1.38(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.41(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.33(2) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.307(19) . ?
C10 C15 1.417(18) . ?
C11 C12 1.40(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.46(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.301(18) . ?
C13 H13 0.9300 . ?
C14 C15 1.374(18) . ?
C15 H15 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
S22 C21 1.705(13) . ?
S22 C23 1.814(16) . ?
O35 C33 1.388(17) . ?
O35 C36 1.431(16) . ?
N20 C21 1.335(17) . ?
N20 C24 1.350(17) . ?
C21 C29 1.476(17) . ?
C23 C25 1.43(2) . ?
C23 C24 1.43(2) . ?
C24 C28 1.41(2) . ?
C25 C26 1.39(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.42(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.30(2) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.375(18) . ?
C29 C30 1.476(19) . ?
C30 C31 1.358(19) . ?
C30 H30 0.9300 . ?
C31 C32 1.42(2) . ?
C31 H31 0.9300 . ?
C32 C33 1.44(2) . ?
C32 H32 0.9300 . ?
C33 C34 1.345(18) . ?
C34 H34 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 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
C4 S3 C2 92.2(7) . . ?
C14 O16 C17 123.7(11) . . ?
C2 N1 C5 108.7(12) . . ?
N1 C2 C10 121.0(13) . . ?
N1 C2 S3 114.1(11) . . ?
C10 C2 S3 124.8(10) . . ?
C5 C4 C9 127.1(14) . . ?
C5 C4 S3 105.7(10) . . ?
C9 C4 S3 127.3(12) . . ?
C6 C5 C4 114.6(13) . . ?
C6 C5 N1 126.1(14) . . ?
C4 C5 N1 119.2(12) . . ?
C5 C6 C7 120.2(16) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C8 124.7(16) . . ?
C6 C7 H7 117.7 . . ?
C8 C7 H7 117.7 . . ?
C9 C8 C7 119.1(16) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C4 114.2(16) . . ?
C8 C9 H9 122.9 . . ?
C4 C9 H9 122.9 . . ?
C11 C10 C15 118.6(12) . . ?
C11 C10 C2 119.0(13) . . ?
C15 C10 C2 122.3(11) . . ?
C10 C11 C12 116.3(14) . . ?
C10 C11 H11 121.9 . . ?
C12 C11 H11 121.9 . . ?
C11 C12 C13 127.0(14) . . ?
C11 C12 H12 116.5 . . ?
C13 C12 H12 116.5 . . ?
C14 C13 C12 111.9(14) . . ?
C14 C13 H13 124.1 . . ?
C12 C13 H13 124.1 . . ?
C13 C14 C15 123.4(14) . . ?
C13 C14 O16 117.5(13) . . ?
C15 C14 O16 119.1(12) . . ?
C14 C15 C10 122.8(12) . . ?
C14 C15 H15 118.6 . . ?
C10 C15 H15 118.6 . . ?
O16 C17 H17A 109.5 . . ?
O16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 S22 C23 85.3(7) . . ?
C33 O35 C36 114.4(11) . . ?
C21 N20 C24 112.6(12) . . ?
N20 C21 C29 124.3(12) . . ?
N20 C21 S22 119.1(10) . . ?
C29 C21 S22 116.5(10) . . ?
C25 C23 C24 119.5(14) . . ?
C25 C23 S22 128.8(12) . . ?
C24 C23 S22 111.7(10) . . ?
N20 C24 C28 128.5(15) . . ?
N20 C24 C23 111.2(13) . . ?
C28 C24 C23 120.3(14) . . ?
C26 C25 C23 113.7(14) . . ?
C26 C25 H25 123.2 . . ?
C23 C25 H25 123.2 . . ?
C25 C26 C27 127.1(16) . . ?
C25 C26 H26 116.4 . . ?
C27 C26 H26 116.4 . . ?
C28 C27 C26 116.7(17) . . ?
C28 C27 H27 121.6 . . ?
C26 C27 H27 121.6 . . ?
C27 C28 C24 122.4(17) . . ?
C27 C28 H28 118.8 . . ?
C24 C28 H28 118.8 . . ?
C34 C29 C30 121.7(12) . . ?
C34 C29 C21 116.0(12) . . ?
C30 C29 C21 122.3(12) . . ?
C31 C30 C29 120.4(14) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 116.6(14) . . ?
C30 C31 H31 121.7 . . ?
C32 C31 H31 121.7 . . ?
C31 C32 C33 122.0(12) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C34 C33 O35 112.1(12) . . ?
C34 C33 C32 121.0(13) . . ?
O35 C33 C32 126.8(12) . . ?
C33 C34 C29 118.2(13) . . ?
C33 C34 H34 120.9 . . ?
C29 C34 H34 120.9 . . ?
O35 C36 H36A 109.5 . . ?
O35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
C5 N1 C2 C10 179.7(10) . . . . ?
C5 N1 C2 S3 -0.9(13) . . . . ?
C4 S3 C2 N1 1.2(11) . . . . ?
C4 S3 C2 C10 -179.4(10) . . . . ?
C2 S3 C4 C5 -1.0(10) . . . . ?
C2 S3 C4 C9 178.0(13) . . . . ?
C9 C4 C5 C6 3(2) . . . . ?
S3 C4 C5 C6 -178.3(10) . . . . ?
C9 C4 C5 N1 -178.2(13) . . . . ?
S3 C4 C5 N1 0.8(14) . . . . ?
C2 N1 C5 C6 179.1(13) . . . . ?
C2 N1 C5 C4 0.1(16) . . . . ?
C4 C5 C6 C7 -3(2) . . . . ?
N1 C5 C6 C7 177.9(12) . . . . ?
C5 C6 C7 C8 3(2) . . . . ?
C6 C7 C8 C9 -1(3) . . . . ?
C7 C8 C9 C4 0(2) . . . . ?
C5 C4 C9 C8 -1(2) . . . . ?
S3 C4 C9 C8 179.9(12) . . . . ?
N1 C2 C10 C11 171.4(13) . . . . ?
S3 C2 C10 C11 -7.9(17) . . . . ?
N1 C2 C10 C15 -8.7(18) . . . . ?
S3 C2 C10 C15 172.0(10) . . . . ?
C15 C10 C11 C12 -0.4(19) . . . . ?
C2 C10 C11 C12 179.5(11) . . . . ?
C10 C11 C12 C13 -1(2) . . . . ?
C11 C12 C13 C14 1(2) . . . . ?
C12 C13 C14 C15 -1(2) . . . . ?
C12 C13 C14 O16 179.6(12) . . . . ?
C17 O16 C14 C13 6(2) . . . . ?
C17 O16 C14 C15 -173.5(13) . . . . ?
C13 C14 C15 C10 1(2) . . . . ?
O16 C14 C15 C10 179.6(12) . . . . ?
C11 C10 C15 C14 0.4(19) . . . . ?
C2 C10 C15 C14 -179.5(11) . . . . ?
C24 N20 C21 C29 -179.2(11) . . . . ?
C24 N20 C21 S22 -1.7(15) . . . . ?
C23 S22 C21 N20 2.1(11) . . . . ?
C23 S22 C21 C29 179.8(10) . . . . ?
C21 S22 C23 C25 177.7(14) . . . . ?
C21 S22 C23 C24 -1.9(10) . . . . ?
C21 N20 C24 C28 -177.8(13) . . . . ?
C21 N20 C24 C23 0.0(16) . . . . ?
C25 C23 C24 N20 -178.2(12) . . . . ?
S22 C23 C24 N20 1.5(14) . . . . ?
C25 C23 C24 C28 0(2) . . . . ?
S22 C23 C24 C28 179.5(10) . . . . ?
C24 C23 C25 C26 -4(2) . . . . ?
S22 C23 C25 C26 176.3(12) . . . . ?
C23 C25 C26 C27 6(2) . . . . ?
C25 C26 C27 C28 -2(3) . . . . ?
C26 C27 C28 C24 -3(2) . . . . ?
N20 C24 C28 C27 -178.4(14) . . . . ?
C23 C24 C28 C27 4(2) . . . . ?
N20 C21 C29 C34 8.0(18) . . . . ?
S22 C21 C29 C34 -169.6(9) . . . . ?
N20 C21 C29 C30 -171.5(12) . . . . ?
S22 C21 C29 C30 10.9(16) . . . . ?
C34 C29 C30 C31 0.5(19) . . . . ?
C21 C29 C30 C31 179.9(12) . . . . ?
C29 C30 C31 C32 1.3(19) . . . . ?
C30 C31 C32 C33 -3.2(19) . . . . ?
C36 O35 C33 C34 174.5(11) . . . . ?
C36 O35 C33 C32 -2.9(18) . . . . ?
C31 C32 C33 C34 3.3(19) . . . . ?
C31 C32 C33 O35 -179.5(12) . . . . ?
O35 C33 C34 C29 -178.9(11) . . . . ?
C32 C33 C34 C29 -1.3(18) . . . . ?
C30 C29 C34 C33 -0.5(18) . . . . ?
C21 C29 C34 C33 180.0(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.655
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.162
