# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H26 N2 O3'
_chemical_formula_sum            'C32 H26 N2 O3'
_chemical_formula_weight         486.55

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P12(1)/c1

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                   15.022(3)
_cell_length_b                   16.858(3)
_cell_length_c                   10.804(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.334(3)
_cell_angle_gamma                90.00
_cell_volume                     2638.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(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    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_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      296(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_reflns_number            10599
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         23.45
_reflns_number_total             3789
_reflns_number_gt                2305
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1839P)²+0.9229P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3789
_refine_ls_number_parameters     337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0866
_refine_ls_wR_factor_ref         0.2907
_refine_ls_wR_factor_gt          0.2517
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.086
_refine_ls_shift/su_mean         0.008

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
O1 O 0.7629(2) 0.7713(2) 0.2552(4) 0.0660(11) Uani 1 1 d . . .
O2 O 0.8334(3) 0.9695(3) 0.3175(4) 0.0820(13) Uani 1 1 d . . .
O3 O 0.6582(2) 1.0104(2) -0.0962(3) 0.0618(10) Uani 1 1 d . . .
N1 N 0.8457(3) 0.8102(2) 0.1149(4) 0.0481(11) Uani 1 1 d . . .
N2 N 0.5201(3) 0.9267(2) 0.1130(4) 0.0478(10) Uani 1 1 d . . .
H2 H 0.4670 0.9439 0.1166 0.057 Uiso 1 1 calc R . .
C1 C 0.6518(5) 1.1307(4) 0.4756(6) 0.083(2) Uani 1 1 d . . .
H1 H 0.6684 1.1701 0.5378 0.100 Uiso 1 1 calc R . .
C2 C 0.7211(5) 1.0884(4) 0.4400(5) 0.0729(17) Uani 1 1 d . . .
H2A H 0.7832 1.0990 0.4772 0.087 Uiso 1 1 calc R . .
C3 C 0.6945(4) 1.0310(3) 0.3488(5) 0.0558(14) Uani 1 1 d . . .
C4 C 0.7486(4) 0.9759(3) 0.2875(5) 0.0547(14) Uani 1 1 d . . .
C5 C 0.6841(3) 0.9334(3) 0.1902(4) 0.0441(12) Uani 1 1 d . . .
C6 C 0.7030(3) 0.8765(3) 0.0945(4) 0.0431(12) Uani 1 1 d . . .
C7 C 0.7701(3) 0.8113(3) 0.1667(5) 0.0496(13) Uani 1 1 d . . .
C8 C 0.9303(3) 0.7700(3) 0.1748(5) 0.0451(12) Uani 1 1 d . . .
C9 C 0.9527(4) 0.7001(3) 0.1240(5) 0.0649(15) Uani 1 1 d . . .
H9 H 0.9129 0.6780 0.0512 0.078 Uiso 1 1 calc R . .
C10 C 1.0350(4) 0.6633(4) 0.1832(6) 0.0743(17) Uani 1 1 d . . .
H10 H 1.0510 0.6165 0.1486 0.089 Uiso 1 1 calc R . .
C11 C 1.0947(4) 0.6946(4) 0.2934(5) 0.0660(16) Uani 1 1 d . . .
C12 C 1.1864(4) 0.6539(5) 0.3554(7) 0.102(2) Uani 1 1 d . . .
H12A H 1.2274 0.6604 0.3014 0.153 Uiso 1 1 calc R . .
H12B H 1.1759 0.5984 0.3658 0.153 Uiso 1 1 calc R . .
H12C H 1.2134 0.6773 0.4377 0.153 Uiso 1 1 calc R . .
C13 C 0.6009(4) 1.0172(3) 0.2913(5) 0.0509(13) Uani 1 1 d . . .
C14 C 0.5330(4) 1.0578(3) 0.3262(5) 0.0652(16) Uani 1 1 d . . .
H14 H 0.4708 1.0477 0.2888 0.078 Uiso 1 1 calc R . .
C15 C 0.5623(5) 1.1162(4) 0.4227(6) 0.0801(19) Uani 1 1 d . . .
H15 H 0.5182 1.1452 0.4498 0.096 Uiso 1 1 calc R . .
C16 C 0.5969(3) 0.9563(3) 0.1908(4) 0.0438(12) Uani 1 1 d . . .
C17 C 0.5265(3) 0.8671(3) 0.0250(4) 0.0421(11) Uani 1 1 d . . .
C18 C 0.6120(3) 0.8395(3) 0.0163(4) 0.0447(12) Uani 1 1 d . . .
C19 C 0.6124(4) 0.7804(3) -0.0732(5) 0.0597(14) Uani 1 1 d . . .
H19 H 0.6686 0.7614 -0.0815 0.072 Uiso 1 1 calc R . .
C20 C 0.5328(4) 0.7496(3) -0.1492(6) 0.0681(16) Uani 1 1 d . . .
H20 H 0.5353 0.7089 -0.2062 0.082 Uiso 1 1 calc R . .
C21 C 0.4490(4) 0.7785(3) -0.1421(5) 0.0645(15) Uani 1 1 d . . .
H21 H 0.3947 0.7592 -0.1967 0.077 Uiso 1 1 calc R . .
C22 C 0.4460(4) 0.8355(3) -0.0542(5) 0.0537(13) Uani 1 1 d . . .
H22 H 0.3891 0.8536 -0.0470 0.064 Uiso 1 1 calc R . .
C23 C 0.7577(3) 0.9096(3) 0.0073(4) 0.0408(11) Uani 1 1 d . . .
C24 C 0.8367(3) 0.8692(3) 0.0223(4) 0.0410(11) Uani 1 1 d . . .
C25 C 0.9057(3) 0.8828(3) -0.0512(5) 0.0513(13) Uani 1 1 d . . .
H25A H 0.8976 0.8441 -0.1198 0.062 Uiso 1 1 calc R . .
H25B H 0.9675 0.8770 0.0048 0.062 Uiso 1 1 calc R . .
C26 C 0.8927(3) 0.9669(3) -0.1075(5) 0.0563(14) Uani 1 1 d . . .
H26A H 0.9167 1.0047 -0.0391 0.068 Uiso 1 1 calc R . .
H26B H 0.9287 0.9722 -0.1695 0.068 Uiso 1 1 calc R . .
C27 C 0.7932(3) 0.9881(3) -0.1724(5) 0.0478(12) Uani 1 1 d . . .
C28 C 0.7307(3) 0.9725(3) -0.0850(4) 0.0446(12) Uani 1 1 d . . .
C29 C 0.7555(4) 0.9377(3) -0.2951(5) 0.0691(16) Uani 1 1 d . . .
H29A H 0.7926 0.9467 -0.3537 0.104 Uiso 1 1 calc R . .
H29B H 0.6928 0.9528 -0.3351 0.104 Uiso 1 1 calc R . .
H29C H 0.7576 0.8825 -0.2726 0.104 Uiso 1 1 calc R . .
C30 C 0.7896(4) 1.0775(3) -0.2071(6) 0.0726(17) Uani 1 1 d . . .
H30A H 0.8077 1.1084 -0.1299 0.109 Uiso 1 1 calc R . .
H30B H 0.7278 1.0915 -0.2535 0.109 Uiso 1 1 calc R . .
H30C H 0.8309 1.0879 -0.2594 0.109 Uiso 1 1 calc R . .
C31 C 0.9873(4) 0.7999(3) 0.2841(5) 0.0606(14) Uani 1 1 d . . .
H31 H 0.9710 0.8461 0.3196 0.073 Uiso 1 1 calc R . .
C32 C 1.0680(4) 0.7629(3) 0.3420(6) 0.0660(15) Uani 1 1 d . . .
H32 H 1.1061 0.7845 0.4166 0.079 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
O1 C7 1.198(5) . ?
O2 C4 1.233(6) . ?
O3 C28 1.240(5) . ?
N1 C24 1.392(6) . ?
N1 C7 1.392(6) . ?
N1 C8 1.435(6) . ?
N2 C16 1.332(6) . ?
N2 C17 1.403(6) . ?
N2 H2 0.8600 . ?
C1 C15 1.338(8) . ?
C1 C2 1.397(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.363(7) . ?
C2 H2A 0.9300 . ?
C3 C13 1.399(7) . ?
C3 C4 1.498(7) . ?
C4 C5 1.420(7) . ?
C5 C16 1.367(6) . ?
C5 C6 1.492(6) . ?
C6 C23 1.512(6) . ?
C6 C18 1.537(6) . ?
C6 C7 1.554(6) . ?
C8 C31 1.359(7) . ?
C8 C9 1.379(7) . ?
C9 C10 1.381(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.391(8) . ?
C10 H10 0.9300 . ?
C11 C32 1.368(8) . ?
C11 C12 1.526(8) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.361(7) . ?
C13 C16 1.484(7) . ?
C14 C15 1.417(8) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C17 C22 1.390(7) . ?
C17 C18 1.393(6) . ?
C18 C19 1.389(7) . ?
C19 C20 1.361(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.370(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.360(7) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.339(6) . ?
C23 C28 1.438(6) . ?
C24 C25 1.481(6) . ?
C25 C26 1.535(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.516(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.520(7) . ?
C27 C29 1.550(7) . ?
C27 C30 1.551(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.360(7) . ?
C31 H31 0.9300 . ?
C32 H32 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
C24 N1 C7 110.2(4) . . ?
C24 N1 C8 124.6(4) . . ?
C7 N1 C8 123.0(4) . . ?
C16 N2 C17 119.5(4) . . ?
C16 N2 H2 120.2 . . ?
C17 N2 H2 120.2 . . ?
C15 C1 C2 121.8(6) . . ?
C15 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 117.7(6) . . ?
C3 C2 H2A 121.2 . . ?
C1 C2 H2A 121.2 . . ?
C2 C3 C13 120.5(5) . . ?
C2 C3 C4 132.1(5) . . ?
C13 C3 C4 107.4(4) . . ?
O2 C4 C5 127.3(5) . . ?
O2 C4 C3 125.5(5) . . ?
C5 C4 C3 107.3(4) . . ?
C16 C5 C4 108.7(4) . . ?
C16 C5 C6 122.9(4) . . ?
C4 C5 C6 128.3(4) . . ?
C5 C6 C23 115.5(4) . . ?
C5 C6 C18 109.7(4) . . ?
C23 C6 C18 111.0(4) . . ?
C5 C6 C7 108.9(4) . . ?
C23 C6 C7 100.8(3) . . ?
C18 C6 C7 110.7(4) . . ?
O1 C7 N1 124.6(4) . . ?
O1 C7 C6 128.0(4) . . ?
N1 C7 C6 107.3(4) . . ?
C31 C8 C9 119.9(5) . . ?
C31 C8 N1 119.7(4) . . ?
C9 C8 N1 120.3(5) . . ?
C8 C9 C10 118.9(5) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C9 C10 C11 121.4(5) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C32 C11 C10 117.4(5) . . ?
C32 C11 C12 122.1(6) . . ?
C10 C11 C12 120.4(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C3 122.1(5) . . ?
C14 C13 C16 131.5(5) . . ?
C3 C13 C16 106.3(4) . . ?
C13 C14 C15 116.4(6) . . ?
C13 C14 H14 121.8 . . ?
C15 C14 H14 121.8 . . ?
C1 C15 C14 121.5(6) . . ?
C1 C15 H15 119.2 . . ?
C14 C15 H15 119.3 . . ?
N2 C16 C5 124.2(4) . . ?
N2 C16 C13 125.6(4) . . ?
C5 C16 C13 110.2(4) . . ?
C22 C17 C18 119.9(4) . . ?
C22 C17 N2 119.2(4) . . ?
C18 C17 N2 121.0(4) . . ?
C19 C18 C17 117.4(5) . . ?
C19 C18 C6 120.5(4) . . ?
C17 C18 C6 121.9(4) . . ?
C20 C19 C18 121.9(5) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C19 C20 C21 120.3(5) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 119.4(5) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C17 121.1(5) . . ?
C21 C22 H22 119.4 . . ?
C17 C22 H22 119.4 . . ?
C24 C23 C28 122.5(4) . . ?
C24 C23 C6 110.3(4) . . ?
C28 C23 C6 127.1(4) . . ?
C23 C24 N1 111.4(4) . . ?
C23 C24 C25 125.4(4) . . ?
N1 C24 C25 123.2(4) . . ?
C24 C25 C26 108.7(4) . . ?
C24 C25 H25A 109.9 . . ?
C26 C25 H25A 109.9 . . ?
C24 C25 H25B 109.9 . . ?
C26 C25 H25B 110.0 . . ?
H25A C25 H25B 108.3 . . ?
C27 C26 C25 114.0(4) . . ?
C27 C26 H26A 108.7 . . ?
C25 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
C25 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C26 C27 C28 111.6(4) . . ?
C26 C27 C29 111.1(4) . . ?
C28 C27 C29 106.9(4) . . ?
C26 C27 C30 107.9(4) . . ?
C28 C27 C30 109.3(4) . . ?
C29 C27 C30 110.1(4) . . ?
O3 C28 C23 121.8(4) . . ?
O3 C28 C27 121.4(4) . . ?
C23 C28 C27 116.8(4) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C8 C31 C32 120.7(5) . . ?
C8 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C11 121.7(5) . . ?
C31 C32 H32 119.2 . . ?
C11 C32 H32 119.2 . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        23.45
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.075
_atom_sites_special_details      
;
The structure was solved using Direct Methods (ShelXS). RE = 0.2, Nqual =  -1, Ralpha = 0.046
;
_database_code_depnum_ccdc_archive 'CCDC 984618'
#######################################################################
#
#                 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_a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H36 N2 O7 S2'
_chemical_formula_weight         672.81

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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9440(6)
_cell_length_b                   11.9081(7)
_cell_length_c                   15.8436(10)
_cell_angle_alpha                93.390(2)
_cell_angle_beta                 103.796(2)
_cell_angle_gamma                110.449(2)
_cell_volume                     1686.12(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             708
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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_reflns_number            19483
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         25.42
_reflns_number_total             6114
_reflns_number_gt                4747
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.2000P)²+0.0000P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6114
_refine_ls_number_parameters     431
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0984
_refine_ls_wR_factor_ref         0.3596
_refine_ls_wR_factor_gt          0.3346
_refine_ls_goodness_of_fit_ref   1.530
_refine_ls_restrained_S_all      1.530
_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
S1 S 0.60674(11) 0.90269(9) 0.95362(8) 0.0500(4) Uani 1 1 d . . .
O1 O 0.5373(3) 0.7989(3) 0.8770(2) 0.0604(9) Uani 1 1 d . . .
O2 O 1.2517(3) 0.7055(3) 0.8118(2) 0.0612(9) Uani 1 1 d . . .
H2 H 1.2719 0.7308 0.7676 0.092 Uiso 1 1 calc R . .
O3 O 0.0410(3) 0.3938(3) 0.6375(2) 0.0544(8) Uani 1 1 d . . .
O4 O 0.5553(3) 0.3475(3) 0.8274(2) 0.0538(8) Uani 1 1 d . . .
O10 O 1.2371(4) 0.8622(4) 0.8836(4) 0.0971(16) Uani 1 1 d . . .
N2 N 0.5492(3) 0.5024(3) 0.7479(2) 0.0406(8) Uani 1 1 d . . .
O20 O 0.3861(4) 0.2262(3) 0.6023(2) 0.0724(10) Uani 1 1 d . . .
C1 C 0.8010(5) 0.9325(5) 0.9796(3) 0.0628(13) Uani 1 1 d . . .
H1A H 0.8158 0.8578 0.9703 0.094 Uiso 1 1 calc R . .
H1B H 0.8473 0.9694 1.0400 0.094 Uiso 1 1 calc R . .
H1C H 0.8450 0.9864 0.9424 0.094 Uiso 1 1 calc R . .
C2 C 0.5689(7) 0.8397(6) 1.0476(4) 0.0779(16) Uani 1 1 d . . .
H2A H 0.4652 0.8195 1.0442 0.117 Uiso 1 1 calc R . .
H2B H 0.6293 0.8977 1.0995 0.117 Uiso 1 1 calc R . .
H2C H 0.5916 0.7677 1.0502 0.117 Uiso 1 1 calc R . .
C3 C 1.1777(4) 0.7627(4) 0.8404(3) 0.0489(10) Uani 1 1 d . . .
C4 C 1.0135(4) 0.6950(4) 0.8134(3) 0.0444(10) Uani 1 1 d . . .
C5 C 0.9201(4) 0.7525(4) 0.8260(3) 0.0480(10) Uani 1 1 d . . .
H5 H 0.9605 0.8344 0.8496 0.058 Uiso 1 1 calc R . .
C6 C 0.7683(4) 0.6911(4) 0.8044(3) 0.0460(10) Uani 1 1 d . . .
H6 H 0.7061 0.7307 0.8135 0.055 Uiso 1 1 calc R . .
C7 C 0.7090(4) 0.5693(3) 0.7686(2) 0.0367(8) Uani 1 1 d . . .
C8 C 0.4885(4) 0.3994(3) 0.7820(3) 0.0423(9) Uani 1 1 d . . .
C9 C 0.3154(4) 0.3620(3) 0.7503(3) 0.0395(9) Uani 1 1 d . . .
C10 C 0.2434(4) 0.2321(3) 0.7039(3) 0.0428(9) Uani 1 1 d . . .
C11 C 0.1233(4) 0.1496(3) 0.7199(3) 0.0426(9) Uani 1 1 d . . .
C12 C 0.0740(5) 0.0320(4) 0.6603(3) 0.0504(11) Uani 1 1 d . . .
C13 C -0.0400(6) -0.0775(4) 0.6539(4) 0.0685(14) Uani 1 1 d . . .
H13 H -0.1050 -0.0887 0.6890 0.082 Uiso 1 1 calc R . .
C14 C -0.0520(7) -0.1713(4) 0.5910(5) 0.0829(18) Uani 1 1 d . . .
H14 H -0.1292 -0.2462 0.5833 0.100 Uiso 1 1 calc R . .
C15 C 0.4385(4) 0.5348(3) 0.6944(2) 0.0372(8) Uani 1 1 d . . .
C16 C 0.4700(4) 0.6375(4) 0.6444(3) 0.0448(9) Uani 1 1 d . . .
H16A H 0.5555 0.6443 0.6228 0.054 Uiso 1 1 calc R . .
H16B H 0.4944 0.7124 0.6830 0.054 Uiso 1 1 calc R . .
C17 C 0.3327(4) 0.6185(4) 0.5658(3) 0.0445(9) Uani 1 1 d . . .
C18 C 0.1913(4) 0.5788(4) 0.5985(3) 0.0450(9) Uani 1 1 d . . .
H18A H 0.1979 0.6451 0.6399 0.054 Uiso 1 1 calc R . .
H18B H 0.1051 0.5637 0.5488 0.054 Uiso 1 1 calc R . .
C19 C 0.1665(4) 0.4672(3) 0.6420(3) 0.0411(9) Uani 1 1 d . . .
C20 C 0.3025(4) 0.4560(3) 0.6937(2) 0.0377(8) Uani 1 1 d . . .
C21 C 0.1700(5) 0.0486(4) 0.6089(3) 0.0545(11) Uani 1 1 d . . .
C22 C 0.2839(5) 0.1800(4) 0.6346(3) 0.0490(10) Uani 1 1 d . . .
C23 C 0.1612(6) -0.0417(5) 0.5488(4) 0.0722(15) Uani 1 1 d . . .
H23 H 0.2275 -0.0294 0.5145 0.087 Uiso 1 1 calc R . .
C24 C 0.0440(8) -0.1569(5) 0.5412(5) 0.086(2) Uani 1 1 d . . .
H24 H 0.0340 -0.2222 0.5018 0.104 Uiso 1 1 calc R . .
N4 N 0.0597(4) 0.1694(3) 0.7814(2) 0.0508(9) Uani 1 1 d . . .
H25 H -0.0212 0.1150 0.7859 0.061 Uiso 1 1 calc R . .
C26 C 0.1277(5) 0.2812(4) 0.8392(3) 0.0466(10) Uani 1 1 d . . .
C27 C 0.2538(5) 0.3716(4) 0.8297(3) 0.0437(9) Uani 1 1 d . . .
C28 C 0.3209(5) 0.4764(4) 0.8930(3) 0.0560(11) Uani 1 1 d . . .
H28 H 0.4064 0.5376 0.8882 0.067 Uiso 1 1 calc R . .
C29 C 0.2645(6) 0.4916(5) 0.9622(3) 0.0670(14) Uani 1 1 d . . .
H29 H 0.3122 0.5614 1.0040 0.080 Uiso 1 1 calc R . .
C30 C 0.1342(7) 0.4005(5) 0.9691(3) 0.0699(14) Uani 1 1 d . . .
H30 H 0.0943 0.4106 1.0151 0.084 Uiso 1 1 calc R . .
C31 C 0.0659(6) 0.2973(5) 0.9087(3) 0.0599(12) Uani 1 1 d . . .
H31 H -0.0211 0.2375 0.9130 0.072 Uiso 1 1 calc R . .
C32 C 0.3176(6) 0.5224(5) 0.4924(3) 0.0616(12) Uani 1 1 d . . .
H32A H 0.2317 0.5113 0.4446 0.092 Uiso 1 1 calc R . .
H32B H 0.3061 0.4472 0.5144 0.092 Uiso 1 1 calc R . .
H32C H 0.4055 0.5482 0.4720 0.092 Uiso 1 1 calc R . .
C33 C 0.3535(6) 0.7372(5) 0.5309(3) 0.0623(12) Uani 1 1 d . . .
H33A H 0.4530 0.7724 0.5252 0.093 Uiso 1 1 calc R . .
H33B H 0.3377 0.7919 0.5709 0.093 Uiso 1 1 calc R . .
H33C H 0.2828 0.7225 0.4744 0.093 Uiso 1 1 calc R . .
C34 C 0.7994(4) 0.5105(4) 0.7541(3) 0.0473(10) Uani 1 1 d . . .
H34 H 0.7581 0.4293 0.7284 0.057 Uiso 1 1 calc R . .
C35 C 0.9536(4) 0.5726(4) 0.7778(3) 0.0478(10) Uani 1 1 d . . .
H35 H 1.0160 0.5326 0.7700 0.057 Uiso 1 1 calc R . .
C41 C 0.7023(16) 0.1556(18) 0.6802(11) 0.305(14) Uani 1 1 d . . .
H41A H 0.7372 0.2195 0.7293 0.457 Uiso 1 1 calc R . .
H41B H 0.6195 0.1619 0.6377 0.457 Uiso 1 1 calc R . .
H41C H 0.7815 0.1626 0.6536 0.457 Uiso 1 1 calc R . .
C42 C 0.7744(4) 0.0173(4) 0.7848(3) 0.0535(12) Uani 1 1 d . . .
H42A H 0.7844 0.0667 0.8377 0.080 Uiso 1 1 calc R . .
H42B H 0.8625 0.0510 0.7653 0.080 Uiso 1 1 calc R . .
H42C H 0.7620 -0.0635 0.7962 0.080 Uiso 1 1 calc R . .
S5 S 0.6449(2) 0.01373(19) 0.71691(14) 0.1074(7) Uani 1 1 d . . .
O13 O 0.5062(14) 0.0287(14) 0.7575(10) 0.291(7) Uani 1 1 d . . .


_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 O1 1.518(3) . ?
S1 C2 1.768(6) . ?
S1 C1 1.775(5) . ?
O2 C3 1.298(5) . ?
O2 H2 0.8200 . ?
O3 C19 1.231(5) . ?
O4 C8 1.205(5) . ?
O10 C3 1.201(5) . ?
N2 C8 1.370(5) . ?
N2 C15 1.403(5) . ?
N2 C7 1.450(4) . ?
O20 C22 1.220(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.485(5) . ?
C4 C5 1.374(6) . ?
C4 C35 1.390(6) . ?
C5 C6 1.373(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.386(5) . ?
C6 H6 0.9300 . ?
C7 C34 1.368(6) . ?
C8 C9 1.562(5) . ?
C9 C20 1.496(5) . ?
C9 C10 1.513(5) . ?
C9 C27 1.539(6) . ?
C10 C11 1.344(5) . ?
C10 C22 1.435(6) . ?
C11 N4 1.333(6) . ?
C11 C12 1.496(6) . ?
C12 C21 1.368(7) . ?
C12 C13 1.375(6) . ?
C13 C14 1.404(8) . ?
C13 H13 0.9300 . ?
C14 C24 1.351(10) . ?
C14 H14 0.9300 . ?
C15 C20 1.348(5) . ?
C15 C16 1.478(5) . ?
C16 C17 1.552(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C33 1.512(6) . ?
C17 C32 1.524(6) . ?
C17 C18 1.543(6) . ?
C18 C19 1.505(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.458(6) . ?
C21 C23 1.358(7) . ?
C21 C22 1.537(6) . ?
C23 C24 1.432(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
N4 C26 1.415(5) . ?
N4 H25 0.8600 . ?
C26 C27 1.386(6) . ?
C26 C31 1.416(6) . ?
C27 C28 1.399(6) . ?
C28 C29 1.375(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.402(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.362(7) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.392(6) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C41 S5 1.766(13) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 S5 1.454(4) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
S5 O13 1.711(10) . ?

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
O1 S1 C2 106.8(3) . . ?
O1 S1 C1 104.4(2) . . ?
C2 S1 C1 99.0(3) . . ?
C3 O2 H2 109.5 . . ?
C8 N2 C15 111.7(3) . . ?
C8 N2 C7 122.5(3) . . ?
C15 N2 C7 125.7(3) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S1 C2 H2A 109.5 . . ?
S1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O10 C3 O2 122.8(4) . . ?
O10 C3 C4 123.4(4) . . ?
O2 C3 C4 113.8(4) . . ?
C5 C4 C35 119.6(4) . . ?
C5 C4 C3 119.9(4) . . ?
C35 C4 C3 120.5(4) . . ?
C6 C5 C4 121.2(4) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 119.0(4) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C34 C7 C6 120.9(3) . . ?
C34 C7 N2 119.5(3) . . ?
C6 C7 N2 119.6(3) . . ?
O4 C8 N2 126.9(4) . . ?
O4 C8 C9 126.6(3) . . ?
N2 C8 C9 106.5(3) . . ?
C20 C9 C10 115.7(3) . . ?
C20 C9 C27 111.6(3) . . ?
C10 C9 C27 108.5(3) . . ?
C20 C9 C8 101.2(3) . . ?
C10 C9 C8 109.7(3) . . ?
C27 C9 C8 110.1(3) . . ?
C11 C10 C22 110.1(4) . . ?
C11 C10 C9 123.1(4) . . ?
C22 C10 C9 126.7(4) . . ?
N4 C11 C10 124.7(4) . . ?
N4 C11 C12 125.0(4) . . ?
C10 C11 C12 110.3(4) . . ?
C21 C12 C13 122.2(5) . . ?
C21 C12 C11 106.7(4) . . ?
C13 C12 C11 131.1(5) . . ?
C12 C13 C14 115.8(6) . . ?
C12 C13 H13 122.1 . . ?
C14 C13 H13 122.1 . . ?
C24 C14 C13 122.6(5) . . ?
C24 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C20 C15 N2 109.6(3) . . ?
C20 C15 C16 126.3(4) . . ?
N2 C15 C16 124.0(3) . . ?
C15 C16 C17 110.5(3) . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C33 C17 C32 109.0(4) . . ?
C33 C17 C18 109.7(4) . . ?
C32 C17 C18 110.0(3) . . ?
C33 C17 C16 108.8(3) . . ?
C32 C17 C16 110.6(4) . . ?
C18 C17 C16 108.7(3) . . ?
C19 C18 C17 114.4(3) . . ?
C19 C18 H18A 108.7 . . ?
C17 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
O3 C19 C20 122.6(4) . . ?
O3 C19 C18 122.5(4) . . ?
C20 C19 C18 114.8(3) . . ?
C15 C20 C19 121.3(4) . . ?
C15 C20 C9 110.9(3) . . ?
C19 C20 C9 127.9(3) . . ?
C23 C21 C12 122.7(5) . . ?
C23 C21 C22 129.1(5) . . ?
C12 C21 C22 108.2(4) . . ?
O20 C22 C10 129.2(4) . . ?
O20 C22 C21 126.1(4) . . ?
C10 C22 C21 104.8(4) . . ?
C21 C23 C24 116.3(6) . . ?
C21 C23 H23 121.9 . . ?
C24 C23 H23 121.9 . . ?
C14 C24 C23 120.4(5) . . ?
C14 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C11 N4 C26 118.8(3) . . ?
C11 N4 H25 120.6 . . ?
C26 N4 H25 120.6 . . ?
C27 C26 N4 121.0(4) . . ?
C27 C26 C31 120.7(4) . . ?
N4 C26 C31 118.2(4) . . ?
C26 C27 C28 117.7(4) . . ?
C26 C27 C9 122.0(3) . . ?
C28 C27 C9 120.2(3) . . ?
C29 C28 C27 122.1(4) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C28 C29 C30 119.2(4) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C31 C30 C29 120.3(5) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C26 119.9(5) . . ?
C30 C31 H31 120.1 . . ?
C26 C31 H31 120.1 . . ?
C17 C32 H32A 109.5 . . ?
C17 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C17 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C33 H33A 109.5 . . ?
C17 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C17 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C7 C34 C35 119.8(4) . . ?
C7 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C4 C35 C34 119.5(4) . . ?
C4 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
S5 C41 H41A 109.5 . . ?
S5 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
S5 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
S5 C42 H42A 109.5 . . ?
S5 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
S5 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C42 S5 O13 113.5(6) . . ?
C42 S5 C41 104.9(5) . . ?
O13 S5 C41 98.0(6) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.42
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         2.918
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.098
_database_code_depnum_ccdc_archive 'CCDC 984386'
