# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_150112
_database_code_depnum_ccdc_archive 'CCDC 1422210'
_audit_update_record             
;
2015-09-03 deposited with the CCDC.
2017-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H22 N4 O5 S'
_chemical_formula_sum            'C26 H22 N4 O5 S'
_chemical_formula_weight         502.54

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   26.478(2)
_cell_length_b                   8.1615(6)
_cell_length_c                   23.0582(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.411(3)
_cell_angle_gamma                90.00
_cell_volume                     4951.7(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    10242
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.4

_exptl_crystal_description       yellow
_exptl_crystal_colour            prism
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.33
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2096
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9057
_exptl_absorpt_correction_T_max  0.9444
_exptl_absorpt_process_details   'Higashi, T. (1995)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID/ZJUG'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.00
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16620
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4290
_reflns_number_gt                2577
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'PROCESS-AUTO  (Rigaku,2006)'
_computing_cell_refinement       'PROCESS-AUTO  (Rigaku,2006)'
_computing_data_reduction        'CrystalStructure (Rigaku,2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep3 for windows (Farrugia,1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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)+(0.0546P)²+3.8508P] 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       0.0031(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4290
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1398
_refine_ls_wR_factor_gt          0.1165
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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
C1 C 0.38885(11) 0.9777(4) 0.28028(14) 0.0616(8) Uani 1 1 d . . .
H1 H 0.3550 1.0201 0.2856 0.074 Uiso 1 1 calc R . .
C2 C 0.38201(10) 0.8561(4) 0.23066(13) 0.0567(8) Uani 1 1 d . . .
C3 C 0.33843(10) 0.8167(4) 0.19715(14) 0.0566(8) Uani 1 1 d . . .
C4 C 0.34469(10) 0.7031(4) 0.15061(13) 0.0549(8) Uani 1 1 d . . .
C5 C 0.30882(12) 0.6440(4) 0.10598(14) 0.0652(9) Uani 1 1 d . . .
H5 H 0.2750 0.6756 0.1044 0.078 Uiso 1 1 calc R . .
C6 C 0.32392(14) 0.5403(4) 0.06497(15) 0.0746(10) Uani 1 1 d . . .
H6 H 0.3001 0.5015 0.0355 0.090 Uiso 1 1 calc R . .
C7 C 0.37441(14) 0.4911(4) 0.06635(16) 0.0766(10) Uani 1 1 d . . .
H7 H 0.3838 0.4200 0.0379 0.092 Uiso 1 1 calc R . .
C8 C 0.41061(13) 0.5469(4) 0.10949(15) 0.0710(9) Uani 1 1 d . . .
H8 H 0.4443 0.5142 0.1104 0.085 Uiso 1 1 calc R . .
C9 C 0.39554(11) 0.6539(4) 0.15193(14) 0.0575(8) Uani 1 1 d . . .
C10 C 0.25803(12) 0.7780(5) 0.22857(16) 0.0925(12) Uani 1 1 d . . .
H10A H 0.2523 0.6839 0.2037 0.139 Uiso 1 1 calc R . .
H10B H 0.2264 0.8331 0.2314 0.139 Uiso 1 1 calc R . .
H10C H 0.2724 0.7437 0.2667 0.139 Uiso 1 1 calc R . .
C11 C 0.42189(13) 1.1253(4) 0.26834(17) 0.0833(11) Uani 1 1 d . . .
H11A H 0.4306 1.1835 0.3048 0.100 Uiso 1 1 calc R . .
H11B H 0.4533 1.0850 0.2557 0.100 Uiso 1 1 calc R . .
C12 C 0.39913(17) 1.2429(5) 0.22459(19) 0.0970(13) Uani 1 1 d . . .
H12 H 0.4205 1.3264 0.2147 0.116 Uiso 1 1 calc R . .
C13 C 0.35302(17) 1.2458(5) 0.19786(19) 0.0991(13) Uani 1 1 d . . .
H13A H 0.3297 1.1659 0.2058 0.119 Uiso 1 1 calc R . .
H13B H 0.3434 1.3279 0.1709 0.119 Uiso 1 1 calc R . .
C14 C 0.40851(11) 0.8890(4) 0.33610(13) 0.0578(8) Uani 1 1 d . . .
C15 C 0.37459(11) 0.7642(4) 0.35825(13) 0.0603(8) Uani 1 1 d . . .
C16 C 0.38493(14) 0.5989(5) 0.35503(16) 0.0821(11) Uani 1 1 d . . .
H16 H 0.4142 0.5637 0.3400 0.099 Uiso 1 1 calc R . .
C17 C 0.35152(18) 0.4852(5) 0.37429(19) 0.0972(13) Uani 1 1 d . . .
H17 H 0.3586 0.3739 0.3721 0.117 Uiso 1 1 calc R . .
C18 C 0.30867(19) 0.5351(7) 0.39620(18) 0.1026(15) Uani 1 1 d . . .
H18 H 0.2863 0.4579 0.4085 0.123 Uiso 1 1 calc R . .
C19 C 0.29820(16) 0.6971(7) 0.40025(18) 0.1053(15) Uani 1 1 d . . .
H19 H 0.2693 0.7305 0.4165 0.126 Uiso 1 1 calc R . .
C20 C 0.33045(14) 0.8132(5) 0.38029(15) 0.0826(11) Uani 1 1 d . . .
H20 H 0.3224 0.9239 0.3817 0.099 Uiso 1 1 calc R . .
C21 C 0.51876(10) 0.8851(4) 0.43521(13) 0.0530(7) Uani 1 1 d . . .
C22 C 0.54009(11) 0.8134(4) 0.48806(13) 0.0569(8) Uani 1 1 d . . .
C23 C 0.59079(11) 0.8375(4) 0.50852(14) 0.0652(9) Uani 1 1 d . . .
H23 H 0.6048 0.7864 0.5426 0.078 Uiso 1 1 calc R . .
C24 C 0.61999(11) 0.9368(4) 0.47824(15) 0.0648(9) Uani 1 1 d . . .
C25 C 0.59928(12) 1.0184(4) 0.42892(15) 0.0666(9) Uani 1 1 d . . .
H25 H 0.6192 1.0900 0.4098 0.080 Uiso 1 1 calc R . .
C26 C 0.54973(11) 0.9941(4) 0.40831(14) 0.0600(8) Uani 1 1 d . . .
H26 H 0.5360 1.0515 0.3754 0.072 Uiso 1 1 calc R . .
N1 N 0.45296(9) 0.9289(3) 0.35958(11) 0.0607(7) Uani 1 1 d . . .
N2 N 0.47061(9) 0.8519(3) 0.41084(11) 0.0609(7) Uani 1 1 d . . .
H2 H 0.4517 0.7842 0.4272 0.073 Uiso 1 1 calc R . .
N3 N 0.51134(10) 0.7081(3) 0.52253(13) 0.0690(7) Uani 1 1 d . . .
N4 N 0.67403(11) 0.9514(5) 0.49767(16) 0.0844(9) Uani 1 1 d . . .
O1 O 0.29226(7) 0.8865(3) 0.20465(10) 0.0710(6) Uani 1 1 d . . .
O2 O 0.46819(9) 0.6642(3) 0.50208(10) 0.0844(7) Uani 1 1 d . . .
O3 O 0.52981(10) 0.6672(3) 0.57135(11) 0.0951(8) Uani 1 1 d . . .
O4 O 0.69138(9) 0.8708(4) 0.54005(14) 0.1048(10) Uani 1 1 d . . .
O5 O 0.69923(11) 1.0440(4) 0.47135(15) 0.1233(11) Uani 1 1 d . . .
S1 S 0.43364(3) 0.74818(10) 0.20853(4) 0.0638(3) 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
C1 C2 1.511(4) . ?
C1 C14 1.517(4) . ?
C1 C11 1.532(4) . ?
C1 H1 0.9800 . ?
C2 C3 1.354(4) . ?
C2 S1 1.749(3) . ?
C3 O1 1.377(3) . ?
C3 C4 1.442(4) . ?
C4 C9 1.402(4) . ?
C4 C5 1.405(4) . ?
C5 C6 1.362(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.393(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.379(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.402(4) . ?
C8 H8 0.9300 . ?
C9 S1 1.737(3) . ?
C10 O1 1.422(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.472(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.305(5) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9300 . ?
C13 H13B 0.9300 . ?
C14 N1 1.281(3) . ?
C14 C15 1.486(4) . ?
C15 C16 1.380(4) . ?
C15 C20 1.384(4) . ?
C16 C17 1.389(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.355(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.356(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.388(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 N2 1.362(3) . ?
C21 C26 1.401(4) . ?
C21 C22 1.412(4) . ?
C22 C23 1.386(4) . ?
C22 N3 1.444(4) . ?
C23 C24 1.365(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.378(5) . ?
C24 N4 1.456(4) . ?
C25 C26 1.359(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
N1 N2 1.374(3) . ?
N2 H2 0.8600 . ?
N3 O3 1.223(3) . ?
N3 O2 1.239(3) . ?
N4 O5 1.214(4) . ?
N4 O4 1.224(4) . ?

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
C2 C1 C14 109.2(2) . . ?
C2 C1 C11 113.8(3) . . ?
C14 C1 C11 112.3(3) . . ?
C2 C1 H1 107.1 . . ?
C14 C1 H1 107.1 . . ?
C11 C1 H1 107.1 . . ?
C3 C2 C1 127.6(3) . . ?
C3 C2 S1 111.0(2) . . ?
C1 C2 S1 121.4(2) . . ?
C2 C3 O1 122.8(3) . . ?
C2 C3 C4 114.6(3) . . ?
O1 C3 C4 122.5(3) . . ?
C9 C4 C5 119.1(3) . . ?
C9 C4 C3 111.0(3) . . ?
C5 C4 C3 129.9(3) . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 121.2(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 118.7(3) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C4 C9 C8 120.7(3) . . ?
C4 C9 S1 111.4(2) . . ?
C8 C9 S1 127.8(2) . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C1 116.0(3) . . ?
C12 C11 H11A 108.3 . . ?
C1 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
C1 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C13 C12 C11 128.7(4) . . ?
C13 C12 H12 115.6 . . ?
C11 C12 H12 115.6 . . ?
C12 C13 H13A 120.0 . . ?
C12 C13 H13B 120.0 . . ?
H13A C13 H13B 120.0 . . ?
N1 C14 C15 126.2(3) . . ?
N1 C14 C1 116.7(3) . . ?
C15 C14 C1 117.1(2) . . ?
C16 C15 C20 118.8(3) . . ?
C16 C15 C14 121.4(3) . . ?
C20 C15 C14 119.7(3) . . ?
C15 C16 C17 119.9(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 120.3(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 120.3(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 120.0(4) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
N2 C21 C26 120.7(3) . . ?
N2 C21 C22 122.7(3) . . ?
C26 C21 C22 116.6(3) . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 N3 116.6(3) . . ?
C21 C22 N3 122.5(3) . . ?
C24 C23 C22 119.5(3) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 120.9(3) . . ?
C23 C24 N4 119.0(3) . . ?
C25 C24 N4 120.1(3) . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C21 121.9(3) . . ?
C25 C26 H26 119.1 . . ?
C21 C26 H26 119.1 . . ?
C14 N1 N2 117.1(3) . . ?
C21 N2 N1 118.5(3) . . ?
C21 N2 H2 120.8 . . ?
N1 N2 H2 120.8 . . ?
O3 N3 O2 121.9(3) . . ?
O3 N3 C22 119.2(3) . . ?
O2 N3 C22 118.9(3) . . ?
O5 N4 O4 123.7(3) . . ?
O5 N4 C24 118.2(4) . . ?
O4 N4 C24 118.0(4) . . ?
C3 O1 C10 113.8(2) . . ?
C9 S1 C2 92.00(15) . . ?

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
C14 C1 C2 C3 118.7(3) . . . . ?
C11 C1 C2 C3 -114.9(3) . . . . ?
C14 C1 C2 S1 -62.7(3) . . . . ?
C11 C1 C2 S1 63.6(3) . . . . ?
C1 C2 C3 O1 -0.1(5) . . . . ?
S1 C2 C3 O1 -178.8(2) . . . . ?
C1 C2 C3 C4 176.3(3) . . . . ?
S1 C2 C3 C4 -2.4(3) . . . . ?
C2 C3 C4 C9 2.0(4) . . . . ?
O1 C3 C4 C9 178.4(2) . . . . ?
C2 C3 C4 C5 -175.7(3) . . . . ?
O1 C3 C4 C5 0.7(5) . . . . ?
C9 C4 C5 C6 0.1(4) . . . . ?
C3 C4 C5 C6 177.7(3) . . . . ?
C4 C5 C6 C7 0.0(5) . . . . ?
C5 C6 C7 C8 -0.1(5) . . . . ?
C6 C7 C8 C9 0.1(5) . . . . ?
C5 C4 C9 C8 -0.2(4) . . . . ?
C3 C4 C9 C8 -178.2(3) . . . . ?
C5 C4 C9 S1 177.3(2) . . . . ?
C3 C4 C9 S1 -0.7(3) . . . . ?
C7 C8 C9 C4 0.1(4) . . . . ?
C7 C8 C9 S1 -177.0(2) . . . . ?
C2 C1 C11 C12 70.7(4) . . . . ?
C14 C1 C11 C12 -164.6(3) . . . . ?
C1 C11 C12 C13 6.1(7) . . . . ?
C2 C1 C14 N1 115.7(3) . . . . ?
C11 C1 C14 N1 -11.5(4) . . . . ?
C2 C1 C14 C15 -64.2(3) . . . . ?
C11 C1 C14 C15 168.6(3) . . . . ?
N1 C14 C15 C16 -71.8(4) . . . . ?
C1 C14 C15 C16 108.0(3) . . . . ?
N1 C14 C15 C20 111.1(4) . . . . ?
C1 C14 C15 C20 -69.1(4) . . . . ?
C20 C15 C16 C17 -0.7(5) . . . . ?
C14 C15 C16 C17 -177.8(3) . . . . ?
C15 C16 C17 C18 0.1(6) . . . . ?
C16 C17 C18 C19 -0.8(6) . . . . ?
C17 C18 C19 C20 2.1(7) . . . . ?
C16 C15 C20 C19 1.9(5) . . . . ?
C14 C15 C20 C19 179.0(3) . . . . ?
C18 C19 C20 C15 -2.6(6) . . . . ?
N2 C21 C22 C23 173.6(3) . . . . ?
C26 C21 C22 C23 -6.5(4) . . . . ?
N2 C21 C22 N3 -4.5(4) . . . . ?
C26 C21 C22 N3 175.5(3) . . . . ?
C21 C22 C23 C24 2.4(4) . . . . ?
N3 C22 C23 C24 -179.4(3) . . . . ?
C22 C23 C24 C25 2.6(5) . . . . ?
C22 C23 C24 N4 -175.4(3) . . . . ?
C23 C24 C25 C26 -3.2(5) . . . . ?
N4 C24 C25 C26 174.7(3) . . . . ?
C24 C25 C26 C21 -1.2(5) . . . . ?
N2 C21 C26 C25 -174.1(3) . . . . ?
C22 C21 C26 C25 5.9(4) . . . . ?
C15 C14 N1 N2 -1.6(4) . . . . ?
C1 C14 N1 N2 178.6(2) . . . . ?
C26 C21 N2 N1 -0.6(4) . . . . ?
C22 C21 N2 N1 179.4(2) . . . . ?
C14 N1 N2 C21 176.5(3) . . . . ?
C23 C22 N3 O3 11.3(4) . . . . ?
C21 C22 N3 O3 -170.6(3) . . . . ?
C23 C22 N3 O2 -169.9(3) . . . . ?
C21 C22 N3 O2 8.2(4) . . . . ?
C23 C24 N4 O5 -177.8(3) . . . . ?
C25 C24 N4 O5 4.2(5) . . . . ?
C23 C24 N4 O4 1.4(5) . . . . ?
C25 C24 N4 O4 -176.6(3) . . . . ?
C2 C3 O1 C10 -108.8(3) . . . . ?
C4 C3 O1 C10 75.2(4) . . . . ?
C4 C9 S1 C2 -0.5(2) . . . . ?
C8 C9 S1 C2 176.7(3) . . . . ?
C3 C2 S1 C9 1.7(2) . . . . ?
C1 C2 S1 C9 -177.1(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.041
