# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2111896'
loop_
_audit_author_name
_audit_author_address
'P. Anbarasan'
;Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2021-09-25 deposited with the CCDC.	2021-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '	C28 H22 N2 O4 S'

_chemical_formula_sum            'C28 H22 N2 O4 S'
_chemical_formula_weight         482.53

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      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.2070(6)
_cell_length_b                   16.4841(10)
_cell_length_c                   7.1404(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.493(2)
_cell_angle_gamma                90
_cell_volume                     1195.88(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      36.33

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.173
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6379
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   'SADABS(BRUKER 2016)'
_exptl_absorpt_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  
'Bruker axs kappa apex3 PHOTON II Diffractometer'
_diffrn_measurement_method       'ω and φ scan'



_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28518
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.121
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4179
_reflns_number_gt                3850
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.977
_reflns_Friedel_fraction_max     0.983
_reflns_Friedel_fraction_full    0.983

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3(Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'



_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0471P)²+0.4075P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1725 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.39(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4179
_refine_ls_number_parameters     316
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1023
_refine_ls_wR_factor_gt          0.0986
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.34536(11) 0.62730(6) 0.61504(16) 0.0523(3) Uani 1 1 d . . . . .
C1 C 0.7918(4) 0.8990(3) 0.7325(6) 0.0474(10) Uani 1 1 d . . . . .
H1 H 0.801036 0.933988 0.632460 0.057 Uiso 1 1 calc R U . . .
C2 C 0.8767(4) 0.9047(3) 0.8934(7) 0.0542(11) Uani 1 1 d . . . . .
H2 H 0.942970 0.943642 0.904078 0.065 Uiso 1 1 calc R U . . .
C3 C 0.8611(4) 0.8512(3) 1.0395(6) 0.0479(10) Uani 1 1 d . . . . .
C4 C 0.7640(4) 0.7933(3) 1.0291(6) 0.0474(10) Uani 1 1 d . . . . .
H4 H 0.756369 0.757642 1.128385 0.057 Uiso 1 1 calc R U . . .
C5 C 0.6783(4) 0.7892(2) 0.8688(5) 0.0399(9) Uani 1 1 d . . . . .
H5 H 0.610378 0.751339 0.860888 0.048 Uiso 1 1 calc R U . . .
C6 C 0.6920(4) 0.8410(2) 0.7182(5) 0.0348(8) Uani 1 1 d . . . . .
C7 C 0.6021(4) 0.8352(2) 0.5448(5) 0.0331(8) Uani 1 1 d . . . . .
C8 C 0.4445(4) 0.7429(2) 0.3873(5) 0.0340(8) Uani 1 1 d . . . . .
C9 C 0.3166(4) 0.7080(2) 0.4424(6) 0.0399(9) Uani 1 1 d . . . . .
H9A H 0.265884 0.686786 0.331215 0.048 Uiso 1 1 calc R U . . .
H9B H 0.265542 0.750684 0.494048 0.048 Uiso 1 1 calc R U . . .
C10 C 0.1978(4) 0.6268(2) 0.7272(6) 0.0411(9) Uani 1 1 d . . . . .
C11 C 0.0884(4) 0.6738(3) 0.6749(7) 0.0545(11) Uani 1 1 d . . . . .
H11 H 0.088155 0.708256 0.571656 0.065 Uiso 1 1 calc R U . . .
C12 C -0.0200(5) 0.6701(4) 0.7744(9) 0.0793(17) Uani 1 1 d . . . . .
H12 H -0.092941 0.702300 0.738607 0.095 Uiso 1 1 calc R U . . .
C13 C -0.0218(7) 0.6196(5) 0.9249(11) 0.099(2) Uani 1 1 d . . . . .
H13 H -0.095289 0.617541 0.992319 0.119 Uiso 1 1 calc R U . . .
C14 C 0.0851(7) 0.5720(4) 0.9762(9) 0.093(2) Uani 1 1 d . . . . .
H14 H 0.083668 0.537599 1.079145 0.112 Uiso 1 1 calc R U . . .
C15 C 0.1956(5) 0.5741(3) 0.8780(7) 0.0612(13) Uani 1 1 d . . . . .
H15 H 0.267217 0.540634 0.912742 0.073 Uiso 1 1 calc R U . . .
C16 C 0.5384(4) 0.6770(2) 0.3241(5) 0.0359(8) Uani 1 1 d . . . . .
C17 C 0.6566(4) 0.6579(2) 0.4251(6) 0.0433(9) Uani 1 1 d . . . . .
H17 H 0.681617 0.685299 0.536694 0.052 Uiso 1 1 calc R U . . .
C18 C 0.7380(5) 0.5990(3) 0.3632(7) 0.0533(11) Uani 1 1 d . . . . .
H18 H 0.818093 0.588094 0.431954 0.064 Uiso 1 1 calc R U . . .
C19 C 0.7024(5) 0.5566(3) 0.2023(7) 0.0611(13) Uani 1 1 d . . . . .
H19 H 0.757177 0.516484 0.161648 0.073 Uiso 1 1 calc R U . . .
C20 C 0.5839(6) 0.5741(3) 0.1007(7) 0.0678(14) Uani 1 1 d . . . . .
H20 H 0.557534 0.544612 -0.007309 0.081 Uiso 1 1 calc R U . . .
C21 C 0.5041(5) 0.6353(3) 0.1584(7) 0.0567(12) Uani 1 1 d . . . . .
H21 H 0.426776 0.648459 0.085187 0.068 Uiso 1 1 calc R U . . .
C22 C 0.4244(3) 0.8090(2) 0.2376(5) 0.0346(8) Uani 1 1 d . . . . .
C23 C 0.3254(4) 0.8063(2) 0.0899(6) 0.0448(9) Uani 1 1 d . . . . .
H23 H 0.263468 0.764789 0.083653 0.054 Uiso 1 1 calc R U . . .
C24 C 0.3191(4) 0.8662(3) -0.0492(6) 0.0482(10) Uani 1 1 d . . . . .
C25 C 0.4113(4) 0.9277(2) -0.0412(5) 0.0449(10) Uani 1 1 d . . . . .
H25 H 0.407644 0.967054 -0.134826 0.054 Uiso 1 1 calc R U . . .
C26 C 0.5094(4) 0.9304(2) 0.1070(5) 0.0418(9) Uani 1 1 d . . . . .
H26 H 0.571513 0.971881 0.111983 0.050 Uiso 1 1 calc R U . . .
C27 C 0.5164(4) 0.8720(2) 0.2487(5) 0.0346(8) Uani 1 1 d . . . . .
C28 C 0.2090(6) 0.9148(3) -0.3361(8) 0.0766(16) Uani 1 1 d . . . . .
H28A H 0.134603 0.901645 -0.423372 0.115 Uiso 1 1 calc R U . . .
H28B H 0.197946 0.968130 -0.286169 0.115 Uiso 1 1 calc R U . . .
H28C H 0.287734 0.913251 -0.399695 0.115 Uiso 1 1 calc R U . . .
N1 N 0.6147(3) 0.87921(18) 0.3991(4) 0.0373(7) Uani 1 1 d . . . . .
N2 N 0.9526(5) 0.8564(3) 1.2113(6) 0.0710(13) Uani 1 1 d . . . . .
O1 O 0.5039(2) 0.77997(15) 0.5594(3) 0.0347(6) Uani 1 1 d . . . . .
O2 O 1.0189(5) 0.9171(3) 1.2356(7) 0.1127(19) Uani 1 1 d . . . . .
O3 O 0.9547(5) 0.8007(3) 1.3235(6) 0.1122(19) Uani 1 1 d . . . . .
O4 O 0.2191(4) 0.8576(2) -0.1873(5) 0.0702(10) 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 C10 1.772(4) . ?
S1 C9 1.818(4) . ?
C1 C2 1.374(6) . ?
C1 C6 1.394(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.388(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(6) . ?
C3 N2 1.472(6) . ?
C4 C5 1.374(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.472(5) . ?
C7 N1 1.285(5) . ?
C7 O1 1.365(4) . ?
C8 O1 1.452(4) . ?
C8 C9 1.513(5) . ?
C8 C22 1.526(5) . ?
C8 C16 1.544(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.382(6) . ?
C10 C15 1.385(6) . ?
C11 C12 1.372(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.360(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.365(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(8) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.381(5) . ?
C16 C21 1.385(6) . ?
C17 C18 1.378(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.365(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.380(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.383(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.389(5) . ?
C22 C27 1.397(5) . ?
C23 C24 1.398(6) . ?
C23 H23 0.9300 . ?
C24 O4 1.356(5) . ?
C24 C25 1.380(6) . ?
C25 C26 1.387(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.394(5) . ?
C26 H26 0.9300 . ?
C27 N1 1.403(5) . ?
C28 O4 1.417(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
N2 O2 1.212(6) . ?
N2 O3 1.217(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
C10 S1 C9 102.78(18) . . ?
C2 C1 C6 120.4(4) . . ?
C2 C1 H1 119.8 . . ?
C6 C1 H1 119.8 . . ?
C1 C2 C3 118.4(4) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 122.4(4) . . ?
C4 C3 N2 118.9(4) . . ?
C2 C3 N2 118.7(4) . . ?
C3 C4 C5 118.6(4) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C6 120.7(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.5(3) . . ?
C5 C6 C7 120.6(3) . . ?
C1 C6 C7 119.9(3) . . ?
N1 C7 O1 124.7(3) . . ?
N1 C7 C6 122.8(3) . . ?
O1 C7 C6 112.4(3) . . ?
O1 C8 C9 103.9(3) . . ?
O1 C8 C22 108.1(3) . . ?
C9 C8 C22 113.1(3) . . ?
O1 C8 C16 108.8(3) . . ?
C9 C8 C16 112.5(3) . . ?
C22 C8 C16 110.1(3) . . ?
C8 C9 S1 111.6(2) . . ?
C8 C9 H9A 109.3 . . ?
S1 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
S1 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C15 119.3(4) . . ?
C11 C10 S1 125.1(3) . . ?
C15 C10 S1 115.6(3) . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 120.6(6) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 119.5(5) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 121.3(5) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C10 118.9(5) . . ?
C14 C15 H15 120.5 . . ?
C10 C15 H15 120.5 . . ?
C17 C16 C21 118.0(4) . . ?
C17 C16 C8 122.9(3) . . ?
C21 C16 C8 119.1(4) . . ?
C18 C17 C16 121.1(4) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C17 120.7(5) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 119.0(4) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C19 C20 C21 120.5(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C16 120.6(5) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
C23 C22 C27 120.2(3) . . ?
C23 C22 C8 123.3(3) . . ?
C27 C22 C8 116.5(3) . . ?
C22 C23 C24 119.9(4) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
O4 C24 C25 124.7(4) . . ?
O4 C24 C23 115.0(4) . . ?
C25 C24 C23 120.3(4) . . ?
C24 C25 C26 119.7(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 120.9(4) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C22 119.0(3) . . ?
C26 C27 N1 118.7(3) . . ?
C22 C27 N1 122.3(3) . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C7 N1 C27 116.9(3) . . ?
O2 N2 O3 123.6(5) . . ?
O2 N2 C3 118.0(4) . . ?
O3 N2 C3 118.3(5) . . ?
C7 O1 C8 117.7(3) . . ?
C24 O4 C28 118.1(4) . . ?

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
C6 C1 C2 C3 0.6(7) . . . . ?
C1 C2 C3 C4 -0.3(7) . . . . ?
C1 C2 C3 N2 179.3(4) . . . . ?
C2 C3 C4 C5 -0.8(7) . . . . ?
N2 C3 C4 C5 179.5(4) . . . . ?
C3 C4 C5 C6 1.8(6) . . . . ?
C4 C5 C6 C1 -1.7(6) . . . . ?
C4 C5 C6 C7 178.5(4) . . . . ?
C2 C1 C6 C5 0.4(6) . . . . ?
C2 C1 C6 C7 -179.8(4) . . . . ?
C5 C6 C7 N1 -176.7(4) . . . . ?
C1 C6 C7 N1 3.5(5) . . . . ?
C5 C6 C7 O1 4.8(5) . . . . ?
C1 C6 C7 O1 -175.0(3) . . . . ?
O1 C8 C9 S1 -64.9(3) . . . . ?
C22 C8 C9 S1 178.1(3) . . . . ?
C16 C8 C9 S1 52.6(4) . . . . ?
C10 S1 C9 C8 156.2(3) . . . . ?
C9 S1 C10 C11 4.9(4) . . . . ?
C9 S1 C10 C15 -175.4(3) . . . . ?
C15 C10 C11 C12 1.8(7) . . . . ?
S1 C10 C11 C12 -178.5(4) . . . . ?
C10 C11 C12 C13 -0.5(9) . . . . ?
C11 C12 C13 C14 -0.4(12) . . . . ?
C12 C13 C14 C15 0.0(12) . . . . ?
C13 C14 C15 C10 1.3(10) . . . . ?
C11 C10 C15 C14 -2.1(7) . . . . ?
S1 C10 C15 C14 178.1(5) . . . . ?
O1 C8 C16 C17 1.7(5) . . . . ?
C9 C8 C16 C17 -112.9(4) . . . . ?
C22 C8 C16 C17 120.0(4) . . . . ?
O1 C8 C16 C21 -177.7(3) . . . . ?
C9 C8 C16 C21 67.7(4) . . . . ?
C22 C8 C16 C21 -59.4(4) . . . . ?
C21 C16 C17 C18 -0.1(6) . . . . ?
C8 C16 C17 C18 -179.6(4) . . . . ?
C16 C17 C18 C19 -1.5(7) . . . . ?
C17 C18 C19 C20 0.7(7) . . . . ?
C18 C19 C20 C21 1.7(8) . . . . ?
C19 C20 C21 C16 -3.4(8) . . . . ?
C17 C16 C21 C20 2.6(6) . . . . ?
C8 C16 C21 C20 -178.0(4) . . . . ?
O1 C8 C22 C23 -151.7(4) . . . . ?
C9 C8 C22 C23 -37.2(5) . . . . ?
C16 C8 C22 C23 89.6(4) . . . . ?
O1 C8 C22 C27 31.8(4) . . . . ?
C9 C8 C22 C27 146.3(3) . . . . ?
C16 C8 C22 C27 -86.9(4) . . . . ?
C27 C22 C23 C24 0.9(6) . . . . ?
C8 C22 C23 C24 -175.4(4) . . . . ?
C22 C23 C24 O4 179.6(4) . . . . ?
C22 C23 C24 C25 0.4(6) . . . . ?
O4 C24 C25 C26 180.0(4) . . . . ?
C23 C24 C25 C26 -0.9(6) . . . . ?
C24 C25 C26 C27 -0.1(6) . . . . ?
C25 C26 C27 C22 1.4(5) . . . . ?
C25 C26 C27 N1 -177.7(4) . . . . ?
C23 C22 C27 C26 -1.9(5) . . . . ?
C8 C22 C27 C26 174.7(3) . . . . ?
C23 C22 C27 N1 177.3(4) . . . . ?
C8 C22 C27 N1 -6.1(5) . . . . ?
O1 C7 N1 C27 3.1(5) . . . . ?
C6 C7 N1 C27 -175.2(3) . . . . ?
C26 C27 N1 C7 165.9(3) . . . . ?
C22 C27 N1 C7 -13.3(5) . . . . ?
C4 C3 N2 O2 -164.7(5) . . . . ?
C2 C3 N2 O2 15.7(8) . . . . ?
C4 C3 N2 O3 13.1(7) . . . . ?
C2 C3 N2 O3 -166.5(5) . . . . ?
N1 C7 O1 C8 27.1(5) . . . . ?
C6 C7 O1 C8 -154.4(3) . . . . ?
C9 C8 O1 C7 -162.6(3) . . . . ?
C22 C8 O1 C7 -42.2(4) . . . . ?
C16 C8 O1 C7 77.3(4) . . . . ?
C25 C24 O4 C28 1.0(7) . . . . ?
C23 C24 O4 C28 -178.1(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C11 H11 O3 0.93 2.62 3.446(6) 148.5 1_454 yes
C28 H28A O2 0.96 2.62 3.462(6) 147.3 1_453 yes
C28 H28B O2 0.96 2.65 3.449(8) 141.6 2_473 yes

_refine_diff_density_max         0.180
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.037


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane and hexane'
