# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_yelu1
_database_code_depnum_ccdc_archive 'CCDC 1946331'
loop_
_audit_author_name
_audit_author_address
'Jinxing Ye'
;East China University of Science and Technology
China
;
_audit_update_record             
;
2019-08-09 deposited with the CCDC.	2019-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H24 N2 O5 S'
_chemical_formula_weight         488.54

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'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.5917(13)
_cell_length_b                   13.421(2)
_cell_length_c                   21.279(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2453.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4052
_cell_measurement_theta_min      4.886
_cell_measurement_theta_max      43.932

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.173
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6173
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14194
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.794
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4575
_reflns_number_gt                3924
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.752
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0588P)²+0.1969P] 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 1508 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   -0.01(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4575
_refine_ls_number_parameters     305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1114
_refine_ls_wR_factor_gt          0.1057
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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_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 0.68773(9) 0.34284(7) 0.92104(4) 0.0581(3) Uani 1 1 d . . . . .
N1 N 0.9353(3) 0.42286(18) 0.86755(11) 0.0428(6) Uani 1 1 d . . . . .
N2 N 0.6713(4) 0.6578(3) 1.10351(16) 0.0714(9) Uani 1 1 d . . . . .
O1 O 0.8893(3) 0.24520(19) 0.99257(11) 0.0632(6) Uani 1 1 d . . . . .
O2 O 0.6939(3) 0.47249(18) 0.83098(11) 0.0597(6) Uani 1 1 d . . . . .
O3 O 1.3176(4) 0.5443(3) 1.02506(14) 0.0970(11) Uani 1 1 d . . . . .
O4 O 0.6233(4) 0.7339(2) 1.08018(15) 0.0999(11) Uani 1 1 d . . . . .
O5 O 0.6321(5) 0.6273(2) 1.15511(15) 0.1021(11) Uani 1 1 d . . . . .
C1 C 0.8726(4) 0.3043(2) 0.95047(14) 0.0476(7) Uani 1 1 d . . . . .
C2 C 1.0030(3) 0.3570(2) 0.91413(14) 0.0450(7) Uani 1 1 d . . . . .
C3 C 0.7894(4) 0.4208(2) 0.86723(14) 0.0439(7) Uani 1 1 d . . . . .
C4 C 0.7681(5) 0.5394(3) 0.78513(18) 0.0787(13) Uani 1 1 d . . . . .
H4A H 0.7578 0.5120 0.7432 0.094 Uiso 1 1 calc R U . . .
H4B H 0.8781 0.5459 0.7946 0.094 Uiso 1 1 calc R U . . .
C5 C 0.6925(3) 0.63831(18) 0.78808(12) 0.0553(8) Uani 1 1 d G . . . .
C6 C 0.7350(4) 0.7052(3) 0.83491(12) 0.0896(14) Uani 1 1 d G . . . .
H6 H 0.8103 0.6876 0.8643 0.108 Uiso 1 1 calc R U . . .
C7 C 0.6649(5) 0.7984(2) 0.83787(18) 0.126(2) Uani 1 1 d G . . . .
H7 H 0.6934 0.8432 0.8692 0.152 Uiso 1 1 calc R U . . .
C8 C 0.5524(5) 0.82478(19) 0.7940(2) 0.134(3) Uani 1 1 d G . . . .
H8 H 0.5055 0.8872 0.7960 0.161 Uiso 1 1 calc R U . . .
C9 C 0.5099(4) 0.7579(3) 0.74716(19) 0.1137(19) Uani 1 1 d G . . . .
H9 H 0.4346 0.7755 0.7178 0.136 Uiso 1 1 calc R U . . .
C10 C 0.5799(3) 0.6647(2) 0.74420(12) 0.0787(12) Uani 1 1 d G . . . .
H10 H 0.5515 0.6199 0.7129 0.094 Uiso 1 1 calc R U . . .
C11 C 1.1016(4) 0.4188(2) 0.96212(14) 0.0468(7) Uani 1 1 d . . . . .
H11 H 1.1505 0.3717 0.9912 0.056 Uiso 1 1 calc R U . . .
C12 C 1.2319(4) 0.4753(3) 0.92848(16) 0.0565(8) Uani 1 1 d . . . . .
H12A H 1.2996 0.4270 0.9084 0.068 Uiso 1 1 calc R U . . .
H12B H 1.1857 0.5155 0.8955 0.068 Uiso 1 1 calc R U . . .
C13 C 1.3300(4) 0.5419(3) 0.96918(18) 0.0588(9) Uani 1 1 d . . . . .
C14 C 1.4461(5) 0.6041(3) 0.9356(2) 0.0826(12) Uani 1 1 d . . . . .
H14A H 1.5006 0.6451 0.9653 0.124 Uiso 1 1 calc R U . . .
H14B H 1.3938 0.6457 0.9056 0.124 Uiso 1 1 calc R U . . .
H14C H 1.5190 0.5618 0.9142 0.124 Uiso 1 1 calc R U . . .
C15 C 0.9946(4) 0.4858(2) 1.00042(13) 0.0445(7) Uani 1 1 d . . . . .
C16 C 0.9392(4) 0.4537(3) 1.05860(15) 0.0560(9) Uani 1 1 d . . . . .
H15 H 0.9750 0.3938 1.0752 0.067 Uiso 1 1 calc R U . . .
C17 C 0.8330(4) 0.5090(3) 1.09182(14) 0.0596(9) Uani 1 1 d . . . . .
H16 H 0.7948 0.4861 1.1301 0.072 Uiso 1 1 calc R U . . .
C18 C 0.7841(4) 0.5980(3) 1.06787(15) 0.0542(8) Uani 1 1 d . . . . .
C19 C 0.8392(4) 0.6339(2) 1.01113(14) 0.0529(8) Uani 1 1 d . . . . .
H18 H 0.8067 0.6954 0.9958 0.063 Uiso 1 1 calc R U . . .
C20 C 0.9431(4) 0.5765(2) 0.97802(15) 0.0483(8) Uani 1 1 d . . . . .
H19 H 0.9797 0.5993 0.9395 0.058 Uiso 1 1 calc R U . . .
C21 C 1.1025(4) 0.2757(2) 0.88140(16) 0.0532(8) Uani 1 1 d . . . . .
H21A H 1.1793 0.3077 0.8548 0.064 Uiso 1 1 calc R U . . .
H21B H 1.1577 0.2378 0.9132 0.064 Uiso 1 1 calc R U . . .
C22 C 1.0062(4) 0.2049(2) 0.84182(15) 0.0500(8) Uani 1 1 d . . . . .
C23 C 0.9630(4) 0.2290(3) 0.78113(16) 0.0584(9) Uani 1 1 d . . . . .
H23 H 0.9949 0.2893 0.7639 0.070 Uiso 1 1 calc R U . . .
C24 C 0.8732(5) 0.1647(3) 0.74577(19) 0.0725(10) Uani 1 1 d . . . . .
H24 H 0.8440 0.1821 0.7051 0.087 Uiso 1 1 calc R U . . .
C25 C 0.8273(5) 0.0754(3) 0.7706(2) 0.0788(12) Uani 1 1 d . . . . .
H25 H 0.7680 0.0315 0.7467 0.095 Uiso 1 1 calc R U . . .
C26 C 0.8691(5) 0.0511(3) 0.8306(2) 0.0784(12) Uani 1 1 d . . . . .
H26 H 0.8363 -0.0091 0.8478 0.094 Uiso 1 1 calc R U . . .
C27 C 0.9587(5) 0.1143(3) 0.86596(18) 0.0655(10) Uani 1 1 d . . . . .
H27 H 0.9878 0.0961 0.9065 0.079 Uiso 1 1 calc R U . . .


_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 C3 1.780(3) . ?
S1 C1 1.784(3) . ?
N1 C3 1.254(4) . ?
N1 C2 1.450(4) . ?
N2 O4 1.208(4) . ?
N2 O5 1.219(4) . ?
N2 C18 1.469(4) . ?
O1 C1 1.205(4) . ?
O2 C3 1.322(4) . ?
O2 C4 1.472(4) . ?
O3 C13 1.194(4) . ?
C1 C2 1.534(4) . ?
C2 C21 1.551(4) . ?
C2 C11 1.565(4) . ?
C4 C5 1.479(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.3900 . ?
C5 C10 1.3900 . ?
C6 C7 1.3900 . ?
C6 H6 0.9300 . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 C9 1.3900 . ?
C8 H8 0.9300 . ?
C9 C10 1.3900 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C15 1.522(4) . ?
C11 C12 1.530(5) . ?
C11 H11 0.9800 . ?
C12 C13 1.503(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.484(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C20 1.381(4) . ?
C15 C16 1.394(4) . ?
C16 C17 1.372(5) . ?
C16 H15 0.9300 . ?
C17 C18 1.365(5) . ?
C17 H16 0.9300 . ?
C18 C19 1.384(5) . ?
C19 C20 1.374(4) . ?
C19 H18 0.9300 . ?
C20 H19 0.9300 . ?
C21 C22 1.515(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.381(5) . ?
C22 C23 1.382(5) . ?
C23 C24 1.380(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.368(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.367(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.370(6) . ?
C26 H26 0.9300 . ?
C27 H27 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
C3 S1 C1 87.69(15) . . ?
C3 N1 C2 113.1(3) . . ?
O4 N2 O5 124.0(3) . . ?
O4 N2 C18 118.4(3) . . ?
O5 N2 C18 117.6(3) . . ?
C3 O2 C4 116.0(3) . . ?
O1 C1 C2 126.3(3) . . ?
O1 C1 S1 123.9(3) . . ?
C2 C1 S1 109.8(2) . . ?
N1 C2 C1 109.4(2) . . ?
N1 C2 C21 110.1(2) . . ?
C1 C2 C21 107.7(3) . . ?
N1 C2 C11 109.9(2) . . ?
C1 C2 C11 108.1(2) . . ?
C21 C2 C11 111.6(2) . . ?
N1 C3 O2 127.7(3) . . ?
N1 C3 S1 120.0(2) . . ?
O2 C3 S1 112.3(2) . . ?
O2 C4 C5 109.2(3) . . ?
O2 C4 H4A 109.8 . . ?
C5 C4 H4A 109.8 . . ?
O2 C4 H4B 109.8 . . ?
C5 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
C6 C5 C10 120.0 . . ?
C6 C5 C4 119.6(3) . . ?
C10 C5 C4 120.4(3) . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C5 120.0 . . ?
C9 C10 H10 120.0 . . ?
C5 C10 H10 120.0 . . ?
C15 C11 C12 113.6(3) . . ?
C15 C11 C2 109.6(2) . . ?
C12 C11 C2 110.7(2) . . ?
C15 C11 H11 107.6 . . ?
C12 C11 H11 107.6 . . ?
C2 C11 H11 107.6 . . ?
C13 C12 C11 115.8(3) . . ?
C13 C12 H12A 108.3 . . ?
C11 C12 H12A 108.3 . . ?
C13 C12 H12B 108.3 . . ?
C11 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
O3 C13 C14 121.6(4) . . ?
O3 C13 C12 122.7(4) . . ?
C14 C13 C12 115.7(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 118.0(3) . . ?
C20 C15 C11 122.0(3) . . ?
C16 C15 C11 120.0(3) . . ?
C17 C16 C15 121.2(3) . . ?
C17 C16 H15 119.4 . . ?
C15 C16 H15 119.4 . . ?
C18 C17 C16 119.0(3) . . ?
C18 C17 H16 120.5 . . ?
C16 C17 H16 120.5 . . ?
C17 C18 C19 121.7(3) . . ?
C17 C18 N2 119.2(3) . . ?
C19 C18 N2 119.0(3) . . ?
C20 C19 C18 118.3(3) . . ?
C20 C19 H18 120.9 . . ?
C18 C19 H18 120.9 . . ?
C19 C20 C15 121.8(3) . . ?
C19 C20 H19 119.1 . . ?
C15 C20 H19 119.1 . . ?
C22 C21 C2 112.9(3) . . ?
C22 C21 H21A 109.0 . . ?
C2 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C2 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C27 C22 C23 118.3(3) . . ?
C27 C22 C21 120.4(3) . . ?
C23 C22 C21 121.3(3) . . ?
C24 C23 C22 120.9(4) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 119.9(4) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 119.6(4) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 120.8(4) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C22 120.5(4) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?

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
C3 S1 C1 O1 179.8(3) . . . . ?
C3 S1 C1 C2 -0.4(2) . . . . ?
C3 N1 C2 C1 -0.7(4) . . . . ?
C3 N1 C2 C21 117.5(3) . . . . ?
C3 N1 C2 C11 -119.3(3) . . . . ?
O1 C1 C2 N1 -179.5(3) . . . . ?
S1 C1 C2 N1 0.7(3) . . . . ?
O1 C1 C2 C21 60.8(4) . . . . ?
S1 C1 C2 C21 -119.0(2) . . . . ?
O1 C1 C2 C11 -59.9(4) . . . . ?
S1 C1 C2 C11 120.3(2) . . . . ?
C2 N1 C3 O2 179.4(3) . . . . ?
C2 N1 C3 S1 0.4(4) . . . . ?
C4 O2 C3 N1 0.7(5) . . . . ?
C4 O2 C3 S1 179.8(2) . . . . ?
C1 S1 C3 N1 0.0(3) . . . . ?
C1 S1 C3 O2 -179.1(2) . . . . ?
C3 O2 C4 C5 -132.5(3) . . . . ?
O2 C4 C5 C6 80.9(3) . . . . ?
O2 C4 C5 C10 -99.4(3) . . . . ?
C10 C5 C6 C7 0.0 . . . . ?
C4 C5 C6 C7 179.7(3) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C5 0.0 . . . . ?
C6 C5 C10 C9 0.0 . . . . ?
C4 C5 C10 C9 -179.7(3) . . . . ?
N1 C2 C11 C15 66.7(3) . . . . ?
C1 C2 C11 C15 -52.7(3) . . . . ?
C21 C2 C11 C15 -170.9(2) . . . . ?
N1 C2 C11 C12 -59.4(3) . . . . ?
C1 C2 C11 C12 -178.8(3) . . . . ?
C21 C2 C11 C12 63.0(3) . . . . ?
C15 C11 C12 C13 53.1(4) . . . . ?
C2 C11 C12 C13 176.9(3) . . . . ?
C11 C12 C13 O3 6.7(5) . . . . ?
C11 C12 C13 C14 -174.2(3) . . . . ?
C12 C11 C15 C20 42.2(4) . . . . ?
C2 C11 C15 C20 -82.2(4) . . . . ?
C12 C11 C15 C16 -141.1(3) . . . . ?
C2 C11 C15 C16 94.5(3) . . . . ?
C20 C15 C16 C17 2.0(5) . . . . ?
C11 C15 C16 C17 -174.8(3) . . . . ?
C15 C16 C17 C18 -1.6(5) . . . . ?
C16 C17 C18 C19 -0.2(5) . . . . ?
C16 C17 C18 N2 -179.5(3) . . . . ?
O4 N2 C18 C17 -176.3(4) . . . . ?
O5 N2 C18 C17 3.8(5) . . . . ?
O4 N2 C18 C19 4.3(5) . . . . ?
O5 N2 C18 C19 -175.5(4) . . . . ?
C17 C18 C19 C20 1.5(5) . . . . ?
N2 C18 C19 C20 -179.2(3) . . . . ?
C18 C19 C20 C15 -1.0(5) . . . . ?
C16 C15 C20 C19 -0.7(5) . . . . ?
C11 C15 C20 C19 176.0(3) . . . . ?
N1 C2 C21 C22 -66.1(3) . . . . ?
C1 C2 C21 C22 53.1(3) . . . . ?
C11 C2 C21 C22 171.6(3) . . . . ?
C2 C21 C22 C27 -96.7(4) . . . . ?
C2 C21 C22 C23 83.1(4) . . . . ?
C27 C22 C23 C24 0.8(5) . . . . ?
C21 C22 C23 C24 -179.0(3) . . . . ?
C22 C23 C24 C25 -0.7(6) . . . . ?
C23 C24 C25 C26 0.9(6) . . . . ?
C24 C25 C26 C27 -1.1(7) . . . . ?
C25 C26 C27 C22 1.2(6) . . . . ?
C23 C22 C27 C26 -1.0(5) . . . . ?
C21 C22 C27 C26 178.7(3) . . . . ?

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
C14 H14C O2 0.96 2.61 3.551(5) 165.3 1_655
C11 H11 O1 0.98 2.61 3.447(4) 144.1 4_557
C11 H11 O1 0.98 2.61 3.447(4) 144.1 4_557
C11 H11 O1 0.98 2.61 3.447(4) 144.1 4_557
C11 H11 O1 0.98 2.61 3.447(4) 144.1 4_557
C14 H14C O2 0.96 2.61 3.551(5) 165.3 1_655

_refine_diff_density_max         0.174
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.037

_shelxl_version_number           2013-4

