# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_exp_6648
_database_code_depnum_ccdc_archive 'CCDC 1429399'
_audit_update_record             
;
2015-10-04 deposited with the CCDC.
2016-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H27 N O5 S'
_chemical_formula_weight         489.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   9.9601(8)
_cell_length_b                   10.8355(7)
_cell_length_c                   23.6278(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2550.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1833
_cell_measurement_theta_min      3.7550
_cell_measurement_theta_max      71.1070

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_exptl_absorpt_coefficient_mu    1.443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8933
_exptl_absorpt_correction_T_max  0.9057
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_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            5804
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.74
_diffrn_reflns_theta_max         67.25
_reflns_number_total             3770
_reflns_number_gt                3120
_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)+(0.0687P)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    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0029(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         3770
_refine_ls_number_parameters     319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1383
_refine_ls_wR_factor_gt          0.1291
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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 0.23908(10) 0.47876(8) 0.53445(3) 0.0539(2) Uani 1 1 d . . .
N1 N 0.2593(3) 0.4785(3) 0.60474(11) 0.0524(7) Uani 1 1 d . . .
O1 O 0.3090(3) 0.5842(3) 0.51414(11) 0.0660(7) Uani 1 1 d . . .
O2 O 0.2740(3) 0.3606(2) 0.51261(11) 0.0716(8) Uani 1 1 d . . .
O3 O 0.2647(3) 0.7401(2) 0.61547(13) 0.0709(8) Uani 1 1 d . . .
O4 O 0.4889(3) 0.7306(2) 0.62444(12) 0.0637(7) Uani 1 1 d . . .
O5 O 0.1681(3) 0.3954(2) 0.68479(10) 0.0611(7) Uani 1 1 d . . .
C1 C -0.3547(5) 0.5585(6) 0.4996(3) 0.0974(17) Uani 1 1 d . . .
H1A H -0.3663 0.6011 0.4643 0.146 Uiso 1 1 calc R . .
H1B H -0.3912 0.6075 0.5297 0.146 Uiso 1 1 calc R . .
H1C H -0.4005 0.4806 0.4981 0.146 Uiso 1 1 calc R . .
C2 C -0.2074(4) 0.5371(4) 0.50994(17) 0.0644(10) Uani 1 1 d . . .
C3 C -0.1268(5) 0.6290(4) 0.53273(19) 0.0723(11) Uani 1 1 d . . .
H3 H -0.1649 0.7043 0.5427 0.087 Uiso 1 1 calc R . .
C4 C 0.0085(5) 0.6105(4) 0.54081(17) 0.0635(10) Uani 1 1 d . . .
H4 H 0.0615 0.6732 0.5557 0.076 Uiso 1 1 calc R . .
C5 C 0.0647(4) 0.4991(3) 0.52673(13) 0.0505(8) Uani 1 1 d . . .
C6 C -0.0129(4) 0.4058(4) 0.50400(16) 0.0621(10) Uani 1 1 d . . .
H6 H 0.0253 0.3304 0.4944 0.075 Uiso 1 1 calc R . .
C7 C -0.1475(5) 0.4265(4) 0.49584(18) 0.0674(11) Uani 1 1 d . . .
H7 H -0.1999 0.3640 0.4803 0.081 Uiso 1 1 calc R . .
C8 C 0.2300(4) 0.3618(3) 0.63278(14) 0.0551(9) Uani 1 1 d . . .
H8 H 0.1660 0.3148 0.6098 0.066 Uiso 1 1 calc R . .
C9 C 0.3557(4) 0.2845(3) 0.64210(15) 0.0537(9) Uani 1 1 d . . .
H9 H 0.3964 0.2659 0.6053 0.064 Uiso 1 1 calc R . .
C10 C 0.4568(4) 0.3570(3) 0.67805(15) 0.0527(9) Uani 1 1 d . . .
H10 H 0.4242 0.3546 0.7172 0.063 Uiso 1 1 calc R . .
C11 C 0.4605(4) 0.4909(3) 0.66072(15) 0.0557(9) Uani 1 1 d . . .
H11 H 0.5298 0.5394 0.6749 0.067 Uiso 1 1 calc R . .
C12 C 0.3723(4) 0.5440(3) 0.62676(14) 0.0533(9) Uani 1 1 d . . .
C13 C 0.3667(4) 0.6816(4) 0.62070(15) 0.0551(9) Uani 1 1 d . . .
C14 C 0.4943(5) 0.8649(4) 0.6250(2) 0.0763(13) Uani 1 1 d . . .
H14A H 0.4583 0.8974 0.5899 0.092 Uiso 1 1 calc R . .
H14B H 0.4406 0.8967 0.6560 0.092 Uiso 1 1 calc R . .
C15 C 0.6326(6) 0.9033(5) 0.6316(3) 0.1012(18) Uani 1 1 d . . .
H15A H 0.6683 0.8690 0.6660 0.152 Uiso 1 1 calc R . .
H15B H 0.6369 0.9917 0.6334 0.152 Uiso 1 1 calc R . .
H16C H 0.6844 0.8745 0.6000 0.152 Uiso 1 1 calc R . .
C16 C 0.1524(4) 0.3002(4) 0.72347(16) 0.0590(10) Uani 1 1 d . . .
C17 C 0.0673(5) 0.3265(5) 0.76889(17) 0.0729(12) Uani 1 1 d . . .
H17 H 0.0249 0.4027 0.7717 0.088 Uiso 1 1 calc R . .
C18 C 0.0475(6) 0.2366(6) 0.8096(2) 0.0897(16) Uani 1 1 d . . .
H18 H -0.0086 0.2525 0.8402 0.108 Uiso 1 1 calc R . .
C19 C 0.1106(6) 0.1236(6) 0.8052(2) 0.0939(17) Uani 1 1 d . . .
H19 H 0.0966 0.0633 0.8326 0.113 Uiso 1 1 calc R . .
C20 C 0.1929(5) 0.1007(5) 0.7607(2) 0.0799(14) Uani 1 1 d . . .
H20 H 0.2342 0.0240 0.7581 0.096 Uiso 1 1 calc R . .
C21 C 0.2182(4) 0.1884(4) 0.71835(16) 0.0611(10) Uani 1 1 d . . .
C22 C 0.3108(5) 0.1637(4) 0.66991(18) 0.0651(11) Uani 1 1 d . . .
H22A H 0.2655 0.1126 0.6421 0.078 Uiso 1 1 calc R . .
H22B H 0.3889 0.1190 0.6834 0.078 Uiso 1 1 calc R . .
C23 C 0.5937(4) 0.2966(3) 0.67777(15) 0.0541(9) Uani 1 1 d . . .
C24 C 0.6771(5) 0.3037(4) 0.63128(19) 0.0724(12) Uani 1 1 d . . .
H24 H 0.6512 0.3497 0.5999 0.087 Uiso 1 1 calc R . .
C25 C 0.7991(5) 0.2428(5) 0.6310(2) 0.0831(14) Uani 1 1 d . . .
H25 H 0.8542 0.2476 0.5993 0.100 Uiso 1 1 calc R . .
C26 C 0.8396(5) 0.1757(4) 0.6770(2) 0.0807(14) Uani 1 1 d . . .
H26 H 0.9219 0.1352 0.6765 0.097 Uiso 1 1 calc R . .
C27 C 0.7596(5) 0.1681(4) 0.72311(19) 0.0755(12) Uani 1 1 d . . .
H27 H 0.7870 0.1222 0.7543 0.091 Uiso 1 1 calc R . .
C28 C 0.6366(5) 0.2287(4) 0.72397(16) 0.0646(11) Uani 1 1 d . . .
H28 H 0.5826 0.2236 0.7560 0.078 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 O1 1.422(3) . ?
S1 O2 1.424(3) . ?
S1 N1 1.673(3) . ?
S1 C5 1.760(4) . ?
N1 C12 1.428(5) . ?
N1 C8 1.457(4) . ?
O3 C13 1.204(5) . ?
O4 C13 1.331(5) . ?
O4 C14 1.456(5) . ?
O5 C16 1.387(4) . ?
O5 C8 1.422(4) . ?
C1 C2 1.505(6) . ?
C2 C7 1.380(6) . ?
C2 C3 1.388(6) . ?
C3 C4 1.375(6) . ?
C4 C5 1.372(5) . ?
C5 C6 1.381(5) . ?
C6 C7 1.372(6) . ?
C8 C9 1.522(6) . ?
C9 C22 1.532(5) . ?
C9 C10 1.533(5) . ?
C10 C11 1.507(5) . ?
C10 C23 1.513(5) . ?
C11 C12 1.323(5) . ?
C12 C13 1.499(5) . ?
C14 C15 1.448(7) . ?
C16 C21 1.383(6) . ?
C16 C17 1.397(6) . ?
C17 C18 1.383(6) . ?
C18 C19 1.380(7) . ?
C19 C20 1.357(7) . ?
C20 C21 1.402(6) . ?
C21 C22 1.494(6) . ?
C23 C24 1.380(6) . ?
C23 C28 1.384(5) . ?
C24 C25 1.382(7) . ?
C25 C26 1.368(6) . ?
C26 C27 1.352(6) . ?
C27 C28 1.390(6) . ?

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 O2 118.73(18) . . ?
O1 S1 N1 106.09(16) . . ?
O2 S1 N1 109.21(16) . . ?
O1 S1 C5 110.35(17) . . ?
O2 S1 C5 108.44(19) . . ?
N1 S1 C5 102.83(16) . . ?
C12 N1 C8 115.1(3) . . ?
C12 N1 S1 117.1(2) . . ?
C8 N1 S1 115.4(2) . . ?
C13 O4 C14 115.6(4) . . ?
C16 O5 C8 115.4(3) . . ?
C7 C2 C3 117.8(4) . . ?
C7 C2 C1 121.1(5) . . ?
C3 C2 C1 121.1(5) . . ?
C4 C3 C2 121.1(4) . . ?
C5 C4 C3 119.6(4) . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 S1 119.2(3) . . ?
C6 C5 S1 120.1(3) . . ?
C7 C6 C5 118.8(4) . . ?
C6 C7 C2 122.0(4) . . ?
O5 C8 N1 104.9(3) . . ?
O5 C8 C9 111.9(3) . . ?
N1 C8 C9 112.2(3) . . ?
C8 C9 C22 107.0(3) . . ?
C8 C9 C10 109.8(3) . . ?
C22 C9 C10 113.1(3) . . ?
C11 C10 C23 113.1(3) . . ?
C11 C10 C9 111.0(3) . . ?
C23 C10 C9 111.5(3) . . ?
C12 C11 C10 124.6(4) . . ?
C11 C12 N1 121.9(3) . . ?
C11 C12 C13 121.1(4) . . ?
N1 C12 C13 115.5(3) . . ?
O3 C13 O4 124.7(4) . . ?
O3 C13 C12 124.4(4) . . ?
O4 C13 C12 110.9(4) . . ?
C15 C14 O4 108.8(4) . . ?
C21 C16 O5 122.7(4) . . ?
C21 C16 C17 122.3(4) . . ?
O5 C16 C17 115.0(4) . . ?
C18 C17 C16 118.5(5) . . ?
C19 C18 C17 120.5(5) . . ?
C20 C19 C18 119.7(5) . . ?
C19 C20 C21 122.6(5) . . ?
C16 C21 C20 116.5(4) . . ?
C16 C21 C22 121.1(3) . . ?
C20 C21 C22 122.4(4) . . ?
C21 C22 C9 110.8(3) . . ?
C24 C23 C28 118.1(4) . . ?
C24 C23 C10 121.5(3) . . ?
C28 C23 C10 120.3(4) . . ?
C23 C24 C25 120.4(4) . . ?
C26 C25 C24 120.6(5) . . ?
C27 C26 C25 119.9(5) . . ?
C26 C27 C28 120.1(4) . . ?
C23 C28 C27 120.8(4) . . ?
_chemical_absolute_configuration rm
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        67.25
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.059
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1432291'
_audit_update_record             
;
2015-10-20 deposited with the CCDC.
2016-01-19 downloaded from the CCDC.
;
_audit_creation_date             2015-10-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H31 N O5 S'
_chemical_formula_sum            'C28 H31 N O5 S'
_chemical_formula_weight         493.60
_chemical_absolute_configuration ad
_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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   10.0985(8)
_cell_length_b                   14.8716(11)
_cell_length_c                   17.4835(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2625.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.538
_cell_measurement_theta_min      2.329
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20879
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.33
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4325
_reflns_number_total             4623
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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         0.168
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(7)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         4623
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0536P)²+0.4485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0930
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C8A-C9 \\sim C9-C8B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C8A) \\sim Ueq, Uanis(C8B) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
Uanis(C8A) = Uanis(C8B)
4. Others
 Sof(H9BC)=Sof(H9BD)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=1-FVAR(1)
 Sof(H9AA)=Sof(H9AB)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C20(H20), C13(H13)
5.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C21(H21A,H21B), C22(H22A,H22B), C9(H9BC,H9BD), C9(H9AA,H9AB)
5.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C24(H24), C17(H17), C19(H19), C27(H27), C6(H6), C26(H26), C16(H16),
 C5(H5), C4(H4), C25(H25), C18(H18), C3(H3A)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8B(H8BA,H8BB,H8BC), C8A(H8AA,H8AB,H8AC)
5.e Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
S1 S -0.11579(4) -0.01129(3) 0.32308(3) 0.05270(14) Uani 1 d . . . .
O1 O -0.18663(14) 0.02840(10) 0.38503(9) 0.0664(4) Uani 1 d . . . .
O5 O 0.01079(17) 0.10001(10) 0.49901(8) 0.0626(4) Uani 1 d A . . .
O4 O -0.04944(18) 0.20518(10) 0.41368(10) 0.0703(4) Uani 1 d . . . .
O2 O -0.18048(14) -0.02401(12) 0.25142(9) 0.0736(4) Uani 1 d . . . .
N7 N 0.01479(14) 0.05453(9) 0.30568(8) 0.0429(3) Uani 1 d . . . .
C11 C 0.09111(17) 0.08324(11) 0.37391(10) 0.0408(4) Uani 1 d . . . .
H11 H 0.1287 0.0305 0.3995 0.049 Uiso 1 calc . . R .
C20 C 0.20782(17) 0.08111(11) 0.21765(10) 0.0412(4) Uani 1 d . . . .
H20 H 0.1653 0.1351 0.1970 0.049 Uiso 1 calc . . R .
C12 C 0.20304(18) 0.14670(11) 0.34868(10) 0.0435(4) Uani 1 d . . . .
H12A H 0.1641 0.2022 0.3301 0.052 Uiso 1 calc . . R .
H12B H 0.2568 0.1613 0.3929 0.052 Uiso 1 calc . . R .
C14 C 0.40148(18) 0.17518(12) 0.26696(10) 0.0446(4) Uani 1 d . . . .
O3 O 0.17072(19) -0.12992(10) 0.11772(10) 0.0766(5) Uani 1 d . . . .
H3 H 0.1305 -0.1750 0.1040 0.115 Uiso 1 calc . . GR .
C23 C 0.20695(19) 0.02105(12) 0.08222(10) 0.0489(4) Uani 1 d . . . .
C21 C 0.10020(18) 0.01652(12) 0.24445(10) 0.0459(4) Uani 1 d . . . .
H21A H 0.0451 0.0004 0.2011 0.055 Uiso 1 calc . . R .
H21B H 0.1416 -0.0380 0.2632 0.055 Uiso 1 calc . . R .
C13 C 0.29270(17) 0.10842(11) 0.28651(10) 0.0420(4) Uani 1 d . . . .
H13 H 0.3347 0.0540 0.3068 0.050 Uiso 1 calc . . R .
C22 C 0.28837(18) 0.03651(13) 0.15346(11) 0.0492(4) Uani 1 d . . . .
H22A H 0.3635 0.0744 0.1409 0.059 Uiso 1 calc . . R .
H22B H 0.3223 -0.0207 0.1715 0.059 Uiso 1 calc . . R .
C10 C 0.00608(19) 0.13604(11) 0.43011(11) 0.0478(4) Uani 1 d . . . .
C15 C 0.3731(2) 0.25735(14) 0.23438(14) 0.0622(5) Uani 1 d . . . .
H15 H 0.2858 0.2718 0.2228 0.075 Uiso 1 calc . . R .
C28 C 0.1466(2) -0.06116(13) 0.06733(12) 0.0554(5) Uani 1 d . . . .
C24 C 0.1850(3) 0.09036(16) 0.03086(13) 0.0667(6) Uani 1 d . . . .
H24 H 0.2257 0.1455 0.0395 0.080 Uiso 1 calc . . R .
C7 C -0.04970(19) -0.11489(13) 0.35296(13) 0.0556(5) Uani 1 d . . . .
C17 C 0.6005(3) 0.29958(19) 0.23649(15) 0.0785(7) Uani 1 d . . . .
H17 H 0.6673 0.3409 0.2261 0.094 Uiso 1 calc . . R .
C9 C -0.0640(3) 0.1438(2) 0.56061(16) 0.0898(9) Uani 1 d . . D .
H9BC H -0.0213 0.1310 0.6091 0.108 Uiso 0.477(6) calc A 2 R .
H9BD H -0.0616 0.2084 0.5529 0.108 Uiso 0.477(6) calc A 2 R .
H9AA H -0.0036 0.1659 0.5995 0.108 Uiso 0.523(6) calc A 1 R .
H9AB H -0.1130 0.1946 0.5403 0.108 Uiso 0.523(6) calc A 1 R .
C19 C 0.5319(2) 0.15722(18) 0.28450(14) 0.0662(6) Uani 1 d . . . .
H19 H 0.5539 0.1023 0.3066 0.079 Uiso 1 calc . . R .
C27 C 0.0634(3) -0.07177(17) 0.00456(14) 0.0701(6) Uani 1 d . . . .
H27 H 0.0216 -0.1265 -0.0043 0.084 Uiso 1 calc . . R .
C2 C 0.0832(3) -0.26988(17) 0.3953(3) 0.0911(10) Uani 1 d . . . .
C6 C -0.0113(2) -0.17780(15) 0.29810(16) 0.0685(6) Uani 1 d . . . .
H6 H -0.0299 -0.1675 0.2467 0.082 Uiso 1 calc . . R .
C26 C 0.0436(3) -0.0002(2) -0.04449(14) 0.0864(8) Uani 1 d . . . .
H26 H -0.0125 -0.0070 -0.0863 0.104 Uiso 1 calc . . R .
C16 C 0.4729(3) 0.31872(16) 0.21867(16) 0.0750(7) Uani 1 d . . . .
H16 H 0.4521 0.3734 0.1958 0.090 Uiso 1 calc . . R .
C5 C 0.0532(3) -0.25402(16) 0.3193(2) 0.0832(8) Uani 1 d . . . .
H5 H 0.0774 -0.2959 0.2824 0.100 Uiso 1 calc . . R .
C4 C -0.0259(3) -0.13040(15) 0.42939(15) 0.0684(6) Uani 1 d . . . .
H4 H -0.0535 -0.0894 0.4662 0.082 Uiso 1 calc . . R .
C25 C 0.1055(4) 0.08079(19) -0.03242(13) 0.0854(8) Uani 1 d . . . .
H25 H 0.0938 0.1282 -0.0664 0.102 Uiso 1 calc . . R .
C18 C 0.6300(3) 0.2190(2) 0.26990(16) 0.0838(8) Uani 1 d . . . .
H18 H 0.7172 0.2058 0.2829 0.101 Uiso 1 calc . . R .
C3 C 0.0404(3) -0.20861(18) 0.4504(2) 0.0889(9) Uani 1 d . . . .
H3A H 0.0563 -0.2202 0.5019 0.107 Uiso 1 calc . . R .
C1 C 0.1634(4) -0.3523(2) 0.4197(3) 0.1439(18) Uani 1 d . . . .
H1A H 0.1210 -0.4058 0.4010 0.216 Uiso 1 calc . . GR .
H1B H 0.1684 -0.3546 0.4745 0.216 Uiso 1 calc . . GR .
H1C H 0.2512 -0.3484 0.3988 0.216 Uiso 1 calc . . GR .
C8B C -0.2023(7) 0.1145(5) 0.5646(4) 0.0913(13) Uani 0.477(6) d A 2 D U
H8BA H -0.2484 0.1341 0.5195 0.137 Uiso 0.477(6) calc A 2 GR .
H8BB H -0.2435 0.1402 0.6090 0.137 Uiso 0.477(6) calc A 2 GR .
H8BC H -0.2057 0.0501 0.5678 0.137 Uiso 0.477(6) calc A 2 GR .
C8A C -0.1536(7) 0.0801(5) 0.5935(4) 0.0913(13) Uani 0.523(6) d A 1 D U
H8AA H -0.2159 0.0608 0.5554 0.137 Uiso 0.523(6) calc A 1 GR .
H8AB H -0.2001 0.1075 0.6353 0.137 Uiso 0.523(6) calc A 1 GR .
H8AC H -0.1047 0.0291 0.6119 0.137 Uiso 0.523(6) calc A 1 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 O1 1.4259(15) . ?
S1 O2 1.4255(16) . ?
S1 N7 1.6703(14) . ?
S1 C7 1.758(2) . ?
O5 C10 1.319(2) . ?
O5 C9 1.468(3) . ?
O4 C10 1.206(2) . ?
N7 C11 1.483(2) . ?
N7 C21 1.486(2) . ?
C11 H11 0.9800 . ?
C11 C12 1.537(2) . ?
C11 C10 1.523(3) . ?
C20 H20 0.9800 . ?
C20 C21 1.524(2) . ?
C20 C13 1.533(2) . ?
C20 C22 1.537(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.525(3) . ?
C14 C13 1.520(2) . ?
C14 C15 1.378(3) . ?
C14 C19 1.378(3) . ?
O3 H3 0.8200 . ?
O3 C28 1.372(3) . ?
C23 C22 1.510(3) . ?
C23 C28 1.391(3) . ?
C23 C24 1.385(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C13 H13 0.9800 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C15 H15 0.9300 . ?
C15 C16 1.387(3) . ?
C28 C27 1.391(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.375(4) . ?
C7 C6 1.395(3) . ?
C7 C4 1.377(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.356(4) . ?
C17 C18 1.366(4) . ?
C9 H9BC 0.9700 . ?
C9 H9BD 0.9700 . ?
C9 H9AA 0.9700 . ?
C9 H9AB 0.9700 . ?
C9 C8B 1.465(7) . ?
C9 C8A 1.431(6) . ?
C19 H19 0.9300 . ?
C19 C18 1.375(3) . ?
C27 H27 0.9300 . ?
C27 C26 1.381(4) . ?
C2 C5 1.383(5) . ?
C2 C3 1.395(5) . ?
C2 C1 1.530(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.359(4) . ?
C26 H26 0.9300 . ?
C26 C25 1.374(4) . ?
C16 H16 0.9300 . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.391(4) . ?
C25 H25 0.9300 . ?
C18 H18 0.9300 . ?
C3 H3A 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 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
O1 S1 O2 119.51(10) . . ?
O1 S1 N7 106.97(8) . . ?
O1 S1 C7 109.12(10) . . ?
O2 S1 N7 106.23(9) . . ?
O2 S1 C7 108.59(11) . . ?
N7 S1 C7 105.54(8) . . ?
C10 O5 C9 118.11(18) . . ?
C11 N7 S1 115.63(11) . . ?
C11 N7 C21 112.79(13) . . ?
C21 N7 S1 111.50(11) . . ?
N7 C11 H11 109.7 . . ?
N7 C11 C12 109.15(13) . . ?
N7 C11 C10 111.99(14) . . ?
C12 C11 H11 109.7 . . ?
C10 C11 H11 109.7 . . ?
C10 C11 C12 106.46(13) . . ?
C21 C20 H20 108.5 . . ?
C21 C20 C13 108.92(14) . . ?
C21 C20 C22 109.26(14) . . ?
C13 C20 H20 108.5 . . ?
C13 C20 C22 113.08(14) . . ?
C22 C20 H20 108.5 . . ?
C11 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 C11 114.33(14) . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C15 C14 C13 121.46(18) . . ?
C19 C14 C13 120.93(17) . . ?
C19 C14 C15 117.55(19) . . ?
C28 O3 H3 109.5 . . ?
C28 C23 C22 121.80(17) . . ?
C24 C23 C22 120.57(18) . . ?
C24 C23 C28 117.57(19) . . ?
N7 C21 C20 113.29(14) . . ?
N7 C21 H21A 108.9 . . ?
N7 C21 H21B 108.9 . . ?
C20 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C20 C13 H13 107.9 . . ?
C12 C13 C20 109.07(14) . . ?
C12 C13 H13 107.9 . . ?
C14 C13 C20 113.62(14) . . ?
C14 C13 C12 110.22(14) . . ?
C14 C13 H13 107.9 . . ?
C20 C22 H22A 109.1 . . ?
C20 C22 H22B 109.1 . . ?
C23 C22 C20 112.33(15) . . ?
C23 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
O5 C10 C11 111.06(15) . . ?
O4 C10 O5 125.49(18) . . ?
O4 C10 C11 123.23(18) . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 120.9(2) . . ?
C16 C15 H15 119.5 . . ?
O3 C28 C23 117.21(18) . . ?
O3 C28 C27 121.97(19) . . ?
C23 C28 C27 120.8(2) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 C23 122.6(2) . . ?
C25 C24 H24 118.7 . . ?
C6 C7 S1 119.27(18) . . ?
C4 C7 S1 120.08(17) . . ?
C4 C7 C6 120.4(2) . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.3(2) . . ?
C18 C17 H17 120.3 . . ?
O5 C9 H9BC 108.9 . . ?
O5 C9 H9BD 108.9 . . ?
O5 C9 H9AA 109.9 . . ?
O5 C9 H9AB 109.9 . . ?
H9BC C9 H9BD 107.8 . . ?
H9BC C9 H9AA 34.4 . . ?
H9BC C9 H9AB 134.4 . . ?
H9BD C9 H9AA 75.3 . . ?
H9BD C9 H9AB 36.0 . . ?
H9AA C9 H9AB 108.3 . . ?
C8B C9 O5 113.2(3) . . ?
C8B C9 H9BC 108.9 . . ?
C8B C9 H9BD 108.9 . . ?
C8B C9 H9AA 131.8 . . ?
C8B C9 H9AB 76.2 . . ?
C8A C9 O5 109.0(3) . . ?
C8A C9 H9BC 78.4 . . ?
C8A C9 H9BD 136.7 . . ?
C8A C9 H9AA 109.9 . . ?
C8A C9 H9AB 109.9 . . ?
C8A C9 C8B 35.1(3) . . ?
C14 C19 H19 119.4 . . ?
C18 C19 C14 121.2(2) . . ?
C18 C19 H19 119.4 . . ?
C28 C27 H27 120.3 . . ?
C26 C27 C28 119.3(2) . . ?
C26 C27 H27 120.3 . . ?
C5 C2 C3 119.0(3) . . ?
C5 C2 C1 121.3(3) . . ?
C3 C2 C1 119.7(4) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 C7 120.3(3) . . ?
C5 C6 H6 119.8 . . ?
C27 C26 H26 119.5 . . ?
C25 C26 C27 121.0(2) . . ?
C25 C26 H26 119.5 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.8 . . ?
C2 C5 H5 119.7 . . ?
C6 C5 C2 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C7 C4 H4 120.6 . . ?
C7 C4 C3 118.7(3) . . ?
C3 C4 H4 120.6 . . ?
C24 C25 H25 120.7 . . ?
C26 C25 C24 118.7(2) . . ?
C26 C25 H25 120.7 . . ?
C17 C18 C19 120.6(2) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3A 119.6 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C9 C8B H8BA 109.5 . . ?
C9 C8B H8BB 109.5 . . ?
C9 C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C9 C8A H8AA 109.5 . . ?
C9 C8A H8AB 109.5 . . ?
C9 C8A H8AC 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
S1 N7 C11 C12 -177.27(11) . . . . ?
S1 N7 C11 C10 -59.64(16) . . . . ?
S1 N7 C21 C20 170.69(12) . . . . ?
S1 C7 C6 C5 172.79(17) . . . . ?
S1 C7 C4 C3 -172.68(17) . . . . ?
O1 S1 N7 C11 46.31(14) . . . . ?
O1 S1 N7 C21 176.90(12) . . . . ?
O1 S1 C7 C6 161.02(15) . . . . ?
O1 S1 C7 C4 -24.5(2) . . . . ?
O2 S1 N7 C11 175.01(13) . . . . ?
O2 S1 N7 C21 -54.41(14) . . . . ?
O2 S1 C7 C6 29.21(18) . . . . ?
O2 S1 C7 C4 -156.27(17) . . . . ?
N7 S1 C7 C6 -84.34(16) . . . . ?
N7 S1 C7 C4 90.18(18) . . . . ?
N7 C11 C12 C13 -53.87(18) . . . . ?
N7 C11 C10 O5 125.43(16) . . . . ?
N7 C11 C10 O4 -59.6(2) . . . . ?
C11 N7 C21 C20 -57.27(19) . . . . ?
C11 C12 C13 C20 55.88(18) . . . . ?
C11 C12 C13 C14 -178.74(14) . . . . ?
C12 C11 C10 O5 -115.34(17) . . . . ?
C12 C11 C10 O4 59.7(2) . . . . ?
C14 C15 C16 C17 -1.3(4) . . . . ?
C14 C19 C18 C17 -0.9(4) . . . . ?
O3 C28 C27 C26 -179.6(2) . . . . ?
C23 C28 C27 C26 1.7(3) . . . . ?
C23 C24 C25 C26 1.1(4) . . . . ?
C21 N7 C11 C12 52.76(17) . . . . ?
C21 N7 C11 C10 170.39(14) . . . . ?
C21 C20 C13 C12 -54.98(17) . . . . ?
C21 C20 C13 C14 -178.36(15) . . . . ?
C21 C20 C22 C23 65.95(19) . . . . ?
C13 C20 C21 N7 57.24(19) . . . . ?
C13 C20 C22 C23 -172.57(14) . . . . ?
C13 C14 C15 C16 178.3(2) . . . . ?
C13 C14 C19 C18 -177.2(2) . . . . ?
C22 C20 C21 N7 -178.80(14) . . . . ?
C22 C20 C13 C12 -176.65(14) . . . . ?
C22 C20 C13 C14 60.0(2) . . . . ?
C22 C23 C28 O3 -4.0(3) . . . . ?
C22 C23 C28 C27 174.81(18) . . . . ?
C22 C23 C24 C25 -176.2(2) . . . . ?
C10 O5 C9 C8B 86.0(5) . . . . ?
C10 O5 C9 C8A 123.5(4) . . . . ?
C10 C11 C12 C13 -174.93(14) . . . . ?
C15 C14 C13 C20 57.9(2) . . . . ?
C15 C14 C13 C12 -64.8(2) . . . . ?
C15 C14 C19 C18 -0.1(4) . . . . ?
C28 C23 C22 C20 -96.1(2) . . . . ?
C28 C23 C24 C25 0.9(3) . . . . ?
C28 C27 C26 C25 0.5(4) . . . . ?
C24 C23 C22 C20 80.9(2) . . . . ?
C24 C23 C28 O3 178.86(19) . . . . ?
C24 C23 C28 C27 -2.3(3) . . . . ?
C7 S1 N7 C11 -69.81(14) . . . . ?
C7 S1 N7 C21 60.77(14) . . . . ?
C7 C6 C5 C2 -0.8(3) . . . . ?
C7 C4 C3 C2 0.6(4) . . . . ?
C9 O5 C10 O4 4.0(3) . . . . ?
C9 O5 C10 C11 178.88(19) . . . . ?
C19 C14 C13 C20 -125.1(2) . . . . ?
C19 C14 C13 C12 112.1(2) . . . . ?
C19 C14 C15 C16 1.2(3) . . . . ?
C27 C26 C25 C24 -1.8(4) . . . . ?
C6 C7 C4 C3 1.8(3) . . . . ?
C16 C17 C18 C19 0.9(4) . . . . ?
C5 C2 C3 C4 -3.1(4) . . . . ?
C4 C7 C6 C5 -1.7(3) . . . . ?
C18 C17 C16 C15 0.2(4) . . . . ?
C3 C2 C5 C6 3.2(4) . . . . ?
C1 C2 C5 C6 -176.1(2) . . . . ?
C1 C2 C3 C4 176.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
