# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_160122_zhw_0122
_database_code_depnum_ccdc_archive 'CCDC 1491859'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-10-25 downloaded from the CCDC.
;
_audit_creation_date             2016-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C27 H24 N4 O5 S'
_chemical_formula_sum            'C27 H24 N4 O5 S'
_chemical_formula_weight         516.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c10 h10 o8 n2 S1'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.3897(16)
_cell_length_b                   8.3907(12)
_cell_length_c                   26.863(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.495(12)
_cell_angle_gamma                90.00
_cell_volume                     2524.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1954
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6196
_cell_measurement_theta_min      3.0412
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            9718
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.05
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0001085000
_diffrn_orient_matrix_UB_12      -0.0041715000
_diffrn_orient_matrix_UB_13      0.0264079000
_diffrn_orient_matrix_UB_21      0.0598100000
_diffrn_orient_matrix_UB_22      0.0274738000
_diffrn_orient_matrix_UB_23      0.0050640000
_diffrn_orient_matrix_UB_31      -0.0206052000
_diffrn_orient_matrix_UB_32      0.0797905000
_diffrn_orient_matrix_UB_33      -0.0003482000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2882
_reflns_number_total             4578
_reflns_odcompleteness_completeness 98.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4578
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.012
_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)+(0.0460P)²+0.1944P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1208
_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 N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C2(H2A), C4(H4), C8(H8), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C24(H24), C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_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
S1 S 0.68778(7) 0.04487(9) 1.02512(2) 0.0738(3) Uani 1 d . . .
O1 O 0.48372(15) 0.3380(2) 0.86228(6) 0.0642(5) Uani 1 d . . .
O2 O 0.42332(17) -0.1804(2) 0.64338(8) 0.0824(6) Uani 1 d . . .
O3 O 0.41008(17) -0.2436(2) 0.56506(7) 0.0851(6) Uani 1 d . . .
O4 O 0.6892(2) -0.0743(3) 0.46589(7) 0.1006(8) Uani 1 d . . .
O5 O 0.8420(3) 0.0643(3) 0.49982(8) 0.1107(8) Uani 1 d . . .
N1 N 0.64274(16) 0.1120(2) 0.72448(6) 0.0484(5) Uani 1 d . . .
N2 N 0.59082(16) 0.0073(2) 0.68724(6) 0.0509(5) Uani 1 d . . .
H2 H 0.5363 -0.0575 0.6930 0.061 Uiso 1 calc . . R
N3 N 0.45973(19) -0.1733(2) 0.60285(9) 0.0624(6) Uani 1 d . . .
N4 N 0.7483(3) -0.0022(3) 0.50160(9) 0.0818(8) Uani 1 d . . .
C1 C 0.8585(2) -0.0459(3) 0.95596(10) 0.0613(7) Uani 1 d . . .
H1 H 0.8659 -0.0760 0.9897 0.074 Uiso 1 calc . . R
C2 C 0.9426(2) -0.0925(3) 0.92931(11) 0.0689(7) Uani 1 d . . .
H2A H 1.0068 -0.1533 0.9453 0.083 Uiso 1 calc . . R
C3 C 0.9355(2) -0.0515(3) 0.87829(10) 0.0614(7) Uani 1 d . . .
C4 C 0.8396(2) 0.0366(3) 0.85544(9) 0.0552(6) Uani 1 d . . .
H4 H 0.8329 0.0615 0.8213 0.066 Uiso 1 calc . . R
C5 C 0.7498(2) 0.0914(3) 0.88165(8) 0.0469(5) Uani 1 d . . .
C6 C 0.7600(2) 0.0472(3) 0.93358(8) 0.0490(6) Uani 1 d . . .
C7 C 0.6721(2) 0.1041(3) 0.96100(8) 0.0514(6) Uani 1 d . . .
C8 C 0.5810(2) 0.1975(3) 0.93757(8) 0.0533(6) Uani 1 d . . .
H8 H 0.5237 0.2331 0.9556 0.064 Uiso 1 calc . . R
C9 C 0.5724(2) 0.2411(3) 0.88621(8) 0.0488(6) Uani 1 d . . .
C10 C 0.6543(2) 0.1895(3) 0.85790(7) 0.0449(5) Uani 1 d . . .
C11 C 0.6428(2) 0.2398(3) 0.80317(7) 0.0498(6) Uani 1 d . . .
H11A H 0.5883 0.3294 0.7971 0.060 Uiso 1 calc . . R
H11B H 0.7202 0.2763 0.7976 0.060 Uiso 1 calc . . R
C12 C 0.59926(18) 0.1117(3) 0.76529(7) 0.0440(5) Uani 1 d . . .
C13 C 0.50602(19) 0.0002(3) 0.77622(8) 0.0480(6) Uani 1 d . . .
C14 C 0.3966(2) 0.0537(4) 0.78294(10) 0.0743(8) Uani 1 d . . .
H14 H 0.3789 0.1618 0.7797 0.089 Uiso 1 calc . . R
C15 C 0.3118(3) -0.0514(6) 0.79444(13) 0.1052(12) Uani 1 d . . .
H15 H 0.2369 -0.0139 0.7980 0.126 Uiso 1 calc . . R
C16 C 0.3375(4) -0.2083(6) 0.80053(13) 0.1084(13) Uani 1 d . . .
H16 H 0.2808 -0.2783 0.8089 0.130 Uiso 1 calc . . R
C17 C 0.4463(4) -0.2638(4) 0.79441(13) 0.1009(11) Uani 1 d . . .
H17 H 0.4642 -0.3716 0.7989 0.121 Uiso 1 calc . . R
C18 C 0.5299(3) -0.1602(3) 0.78157(10) 0.0730(8) Uani 1 d . . .
H18 H 0.6033 -0.1992 0.7765 0.088 Uiso 1 calc . . R
C19 C 1.0336(2) -0.1000(4) 0.85047(12) 0.0844(9) Uani 1 d . . .
H19A H 1.0079 -0.0824 0.8148 0.127 Uiso 1 calc . . GR
H19B H 1.0516 -0.2109 0.8565 0.127 Uiso 1 calc . . GR
H19C H 1.1038 -0.0377 0.8624 0.127 Uiso 1 calc . . GR
C20 C 0.5841(3) 0.1679(3) 1.04998(9) 0.0819(9) Uani 1 d . . .
H20A H 0.5046 0.1467 1.0321 0.123 Uiso 1 calc . . GR
H20B H 0.6032 0.2779 1.0459 0.123 Uiso 1 calc . . GR
H20C H 0.5886 0.1450 1.0853 0.123 Uiso 1 calc . . GR
C21 C 0.3841(3) 0.3694(5) 0.88516(12) 0.1073(12) Uani 1 d . . .
H21A H 0.3266 0.4309 0.8624 0.161 Uiso 1 calc . . GR
H21B H 0.4093 0.4281 0.9159 0.161 Uiso 1 calc . . GR
H21C H 0.3486 0.2706 0.8927 0.161 Uiso 1 calc . . GR
C22 C 0.62597(19) 0.0068(2) 0.64152(8) 0.0451(5) Uani 1 d . . .
C23 C 0.5659(2) -0.0806(3) 0.59985(8) 0.0499(6) Uani 1 d . . .
C24 C 0.6057(2) -0.0819(3) 0.55416(8) 0.0588(7) Uani 1 d . . .
H24 H 0.5651 -0.1404 0.5270 0.071 Uiso 1 calc . . R
C25 C 0.7046(3) 0.0031(3) 0.54943(9) 0.0603(7) Uani 1 d . . .
C26 C 0.7660(2) 0.0915(3) 0.58911(9) 0.0609(7) Uani 1 d . . .
H26 H 0.8336 0.1488 0.5852 0.073 Uiso 1 calc . . R
C27 C 0.7266(2) 0.0944(3) 0.63418(8) 0.0548(6) Uani 1 d . . .
H27 H 0.7673 0.1558 0.6606 0.066 Uiso 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 C7 1.770(2) . ?
S1 C20 1.787(3) . ?
O1 C9 1.363(3) . ?
O1 C21 1.410(3) . ?
O2 N3 1.235(3) . ?
O3 N3 1.220(2) . ?
O4 N4 1.226(3) . ?
O5 N4 1.214(3) . ?
N1 N2 1.381(2) . ?
N1 C12 1.283(2) . ?
N2 H2 0.8600 . ?
N2 C22 1.359(3) . ?
N3 C23 1.452(3) . ?
N4 C25 1.460(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.354(4) . ?
C1 C6 1.408(3) . ?
C2 H2A 0.9300 . ?
C2 C3 1.401(4) . ?
C3 C4 1.368(3) . ?
C3 C19 1.509(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.420(3) . ?
C5 C6 1.427(3) . ?
C5 C10 1.419(3) . ?
C6 C7 1.429(3) . ?
C7 C8 1.360(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.413(3) . ?
C9 C10 1.376(3) . ?
C10 C11 1.512(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.501(3) . ?
C12 C13 1.484(3) . ?
C13 C14 1.367(3) . ?
C13 C18 1.376(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.353(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.361(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(4) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.407(3) . ?
C22 C27 1.405(3) . ?
C23 C24 1.384(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.359(4) . ?
C25 C26 1.380(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.366(3) . ?
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
C7 S1 C20 104.20(13) . . ?
C9 O1 C21 119.46(19) . . ?
C12 N1 N2 115.91(18) . . ?
N1 N2 H2 120.0 . . ?
C22 N2 N1 119.92(18) . . ?
C22 N2 H2 120.0 . . ?
O2 N3 C23 119.4(2) . . ?
O3 N3 O2 122.1(2) . . ?
O3 N3 C23 118.5(2) . . ?
O4 N4 C25 118.5(3) . . ?
O5 N4 O4 123.9(3) . . ?
O5 N4 C25 117.6(3) . . ?
C2 C1 H1 119.4 . . ?
C2 C1 C6 121.3(2) . . ?
C6 C1 H1 119.4 . . ?
C1 C2 H2A 119.1 . . ?
C1 C2 C3 121.8(2) . . ?
C3 C2 H2A 119.1 . . ?
C2 C3 C19 120.1(3) . . ?
C4 C3 C2 118.1(2) . . ?
C4 C3 C19 121.8(2) . . ?
C3 C4 H4 118.6 . . ?
C3 C4 C5 122.8(2) . . ?
C5 C4 H4 118.6 . . ?
C4 C5 C6 117.5(2) . . ?
C10 C5 C4 121.8(2) . . ?
C10 C5 C6 120.6(2) . . ?
C1 C6 C5 118.6(2) . . ?
C1 C6 C7 122.9(2) . . ?
C5 C6 C7 118.5(2) . . ?
C6 C7 S1 116.88(18) . . ?
C8 C7 S1 123.03(19) . . ?
C8 C7 C6 120.1(2) . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(2) . . ?
C9 C8 H8 119.6 . . ?
O1 C9 C8 121.9(2) . . ?
O1 C9 C10 116.47(19) . . ?
C10 C9 C8 121.6(2) . . ?
C5 C10 C11 121.5(2) . . ?
C9 C10 C5 118.35(19) . . ?
C9 C10 C11 120.1(2) . . ?
C10 C11 H11A 108.6 . . ?
C10 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 C10 114.74(18) . . ?
C12 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
N1 C12 C11 116.53(19) . . ?
N1 C12 C13 124.88(19) . . ?
C13 C12 C11 118.51(18) . . ?
C14 C13 C12 121.5(2) . . ?
C14 C13 C18 118.4(2) . . ?
C18 C13 C12 120.2(2) . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.7(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 120.7(3) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C3 C19 H19A 109.5 . . ?
C3 C19 H19B 109.5 . . ?
C3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S1 C20 H20A 109.5 . . ?
S1 C20 H20B 109.5 . . ?
S1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 C23 122.7(2) . . ?
N2 C22 C27 120.5(2) . . ?
C27 C22 C23 116.9(2) . . ?
C22 C23 N3 121.6(2) . . ?
C24 C23 N3 117.1(2) . . ?
C24 C23 C22 121.3(2) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.3(2) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 N4 119.2(3) . . ?
C24 C25 C26 121.5(2) . . ?
C26 C25 N4 119.4(3) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.5(2) . . ?
C27 C26 H26 120.3 . . ?
C22 C27 H27 119.2 . . ?
C26 C27 C22 121.6(2) . . ?
C26 C27 H27 119.2 . . ?

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 C7 C8 C9 -179.82(16) . . . . ?
O1 C9 C10 C5 178.54(18) . . . . ?
O1 C9 C10 C11 -0.3(3) . . . . ?
O2 N3 C23 C22 -2.5(3) . . . . ?
O2 N3 C23 C24 177.4(2) . . . . ?
O3 N3 C23 C22 178.33(19) . . . . ?
O3 N3 C23 C24 -1.7(3) . . . . ?
O4 N4 C25 C24 5.2(3) . . . . ?
O4 N4 C25 C26 -176.1(2) . . . . ?
O5 N4 C25 C24 -174.2(2) . . . . ?
O5 N4 C25 C26 4.5(4) . . . . ?
N1 N2 C22 C23 -171.02(18) . . . . ?
N1 N2 C22 C27 9.6(3) . . . . ?
N1 C12 C13 C14 -116.9(3) . . . . ?
N1 C12 C13 C18 65.3(3) . . . . ?
N2 N1 C12 C11 -171.86(18) . . . . ?
N2 N1 C12 C13 5.0(3) . . . . ?
N2 C22 C23 N3 1.6(3) . . . . ?
N2 C22 C23 C24 -178.3(2) . . . . ?
N2 C22 C27 C26 177.8(2) . . . . ?
N3 C23 C24 C25 179.9(2) . . . . ?
N4 C25 C26 C27 -178.8(2) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C1 C2 C3 C19 177.5(2) . . . . ?
C1 C6 C7 S1 -2.8(3) . . . . ?
C1 C6 C7 C8 178.1(2) . . . . ?
C2 C1 C6 C5 0.4(3) . . . . ?
C2 C1 C6 C7 -177.4(2) . . . . ?
C2 C3 C4 C5 1.9(3) . . . . ?
C3 C4 C5 C6 -1.9(3) . . . . ?
C3 C4 C5 C10 176.7(2) . . . . ?
C4 C5 C6 C1 0.7(3) . . . . ?
C4 C5 C6 C7 178.60(19) . . . . ?
C4 C5 C10 C9 -178.4(2) . . . . ?
C4 C5 C10 C11 0.4(3) . . . . ?
C5 C6 C7 S1 179.48(15) . . . . ?
C5 C6 C7 C8 0.3(3) . . . . ?
C5 C10 C11 C12 75.2(3) . . . . ?
C6 C1 C2 C3 -0.4(4) . . . . ?
C6 C5 C10 C9 0.2(3) . . . . ?
C6 C5 C10 C11 179.02(19) . . . . ?
C6 C7 C8 C9 -0.7(3) . . . . ?
C7 C8 C9 O1 -178.2(2) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
C8 C9 C10 C5 -0.6(3) . . . . ?
C8 C9 C10 C11 -179.44(19) . . . . ?
C9 C10 C11 C12 -106.0(2) . . . . ?
C10 C5 C6 C1 -177.90(19) . . . . ?
C10 C5 C6 C7 0.0(3) . . . . ?
C10 C11 C12 N1 -145.1(2) . . . . ?
C10 C11 C12 C13 37.9(3) . . . . ?
C11 C12 C13 C14 59.9(3) . . . . ?
C11 C12 C13 C18 -117.9(2) . . . . ?
C12 N1 N2 C22 175.77(19) . . . . ?
C12 C13 C14 C15 -178.3(2) . . . . ?
C12 C13 C18 C17 176.5(2) . . . . ?
C13 C14 C15 C16 1.8(5) . . . . ?
C14 C13 C18 C17 -1.3(4) . . . . ?
C14 C15 C16 C17 -1.2(5) . . . . ?
C15 C16 C17 C18 -0.6(5) . . . . ?
C16 C17 C18 C13 1.8(5) . . . . ?
C18 C13 C14 C15 -0.5(4) . . . . ?
C19 C3 C4 C5 -176.3(2) . . . . ?
C20 S1 C7 C6 168.58(17) . . . . ?
C20 S1 C7 C8 -12.3(2) . . . . ?
C21 O1 C9 C8 -13.5(3) . . . . ?
C21 O1 C9 C10 167.3(2) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
C23 C22 C27 C26 -1.6(3) . . . . ?
C23 C24 C25 N4 178.3(2) . . . . ?
C23 C24 C25 C26 -0.4(3) . . . . ?
C24 C25 C26 C27 -0.1(4) . . . . ?
C25 C26 C27 C22 1.2(3) . . . . ?
C27 C22 C23 N3 -178.95(19) . . . . ?
C27 C22 C23 C24 1.1(3) . . . . ?

