# Electronic Supplementary Material (ESI) for ChemComm.
# 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_z
_database_code_depnum_ccdc_archive 'CCDC 1428271'
_audit_update_record             
;
2016-10-26 deposited with the CCDC.
2016-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H12 N2 O2 S'
_chemical_formula_weight         248.30

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           Tetragonal
_symmetry_space_group_name_H-M   P41

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z+1/4'
'-x, -y, z+1/2'
'y, -x, z+3/4'

_cell_length_a                   11.3868(17)
_cell_length_b                   11.3868(17)
_cell_length_c                   37.478(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4859.4(13)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3454
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      18.42

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2080
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9222
_exptl_absorpt_correction_T_max  0.9455
_exptl_absorpt_process_details   sadabs

_exptl_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 Smart Apex II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56790
_diffrn_reflns_av_R_equivalents  0.1661
_diffrn_reflns_av_sigmaI/netI    0.0998
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8573
_reflns_number_gt                4278
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1250P)²+12.5804P] 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       0.0012(4)
_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   0.6(2)
_refine_ls_number_reflns         8573
_refine_ls_number_parameters     616
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1966
_refine_ls_R_factor_gt           0.1085
_refine_ls_wR_factor_ref         0.3286
_refine_ls_wR_factor_gt          0.2759
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.042
_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 0.9913(3) 0.2274(3) 0.17788(8) 0.0866(11) Uani 1 1 d . . .
S2 S 0.3230(3) 0.4583(4) 0.42611(9) 0.0900(11) Uani 1 1 d . . .
S3 S 0.0142(3) 0.7195(4) 0.07956(9) 0.0899(11) Uani 1 1 d . . .
S4 S -0.4538(4) 0.1739(4) 0.07781(9) 0.1043(14) Uani 1 1 d . . .
O1 O 0.8572(9) 0.0702(8) 0.1238(3) 0.102(3) Uani 1 1 d . . .
O2 O 1.0298(9) 0.2248(7) 0.0246(2) 0.082(3) Uani 1 1 d . . .
O3 O 0.1675(9) 0.6278(11) 0.3865(3) 0.123(4) Uani 1 1 d . . .
O4 O 0.3094(7) 0.5589(8) 0.2752(2) 0.078(3) Uani 1 1 d . . .
O5 O 0.1449(10) 0.5673(8) 0.1342(3) 0.105(3) Uani 1 1 d . . .
O6 O -0.0199(10) 0.7225(8) 0.2332(3) 0.101(3) Uani 1 1 d . . .
O7 O -0.5492(8) 0.1982(9) 0.2290(2) 0.088(3) Uani 1 1 d . . .
O8 O -0.6328(11) 0.3372(10) 0.1162(3) 0.125(4) Uani 1 1 d . . .
N1 N 0.9473(7) 0.1422(7) 0.0743(2) 0.056(2) Uani 1 1 d . . .
N2 N 1.0710(8) 0.3012(8) 0.0780(3) 0.064(2) Uani 1 1 d . . .
N3 N 0.2294(9) 0.5902(9) 0.3307(3) 0.079(3) Uani 1 1 d . . .
N4 N 0.3869(10) 0.4609(11) 0.3203(3) 0.089(3) Uani 1 1 d . . .
N5 N 0.0594(9) 0.6455(8) 0.1835(2) 0.069(3) Uani 1 1 d . . .
N6 N -0.0623(10) 0.8037(9) 0.1803(3) 0.081(3) Uani 1 1 d . . .
N7 N -0.5887(8) 0.2733(8) 0.1735(3) 0.069(3) Uani 1 1 d . . .
N8 N -0.4579(9) 0.1133(8) 0.1809(3) 0.080(3) Uani 1 1 d . . .
C1 C 0.8692(10) 0.3166(12) 0.1889(3) 0.067(3) Uani 1 1 d . . .
C2 C 0.8396(16) 0.4081(15) 0.1704(4) 0.108(5) Uani 1 1 d . . .
H2A H 0.8792 0.4240 0.1492 0.130 Uiso 1 1 calc R . .
C3 C 0.7441(17) 0.4882(18) 0.1820(4) 0.133(7) Uani 1 1 d . . .
H3A H 0.7247 0.5550 0.1690 0.160 Uiso 1 1 calc R . .
C4 C 0.6898(13) 0.4615(15) 0.2107(5) 0.108(5) Uani 1 1 d U . .
H4A H 0.6363 0.5141 0.2205 0.129 Uiso 1 1 calc R . .
C5 C 0.7105(18) 0.3525(17) 0.2277(4) 0.131(6) Uani 1 1 d U . .
H5A H 0.6590 0.3258 0.2451 0.157 Uiso 1 1 calc R . .
C6 C 0.8090(13) 0.2841(12) 0.2182(4) 0.094(4) Uani 1 1 d U . .
H6A H 0.8314 0.2192 0.2316 0.112 Uiso 1 1 calc R . .
C7 C 0.9913(8) 0.2225(10) 0.1307(3) 0.052(3) Uani 1 1 d . . .
C8 C 0.9340(11) 0.1427(11) 0.1093(3) 0.068(3) Uani 1 1 d . . .
C9 C 1.0169(9) 0.2205(11) 0.0567(3) 0.059(3) Uani 1 1 d . . .
C10 C 1.0666(11) 0.2971(13) 0.1143(4) 0.086(4) Uani 1 1 d . . .
H10A H 1.1152 0.3454 0.1278 0.103 Uiso 1 1 calc R . .
C11 C 0.8820(16) 0.0549(11) 0.0530(3) 0.099(5) Uani 1 1 d . . .
H11A H 0.8998 0.0655 0.0282 0.149 Uiso 1 1 calc R . .
H11B H 0.7992 0.0653 0.0567 0.149 Uiso 1 1 calc R . .
H11C H 0.9044 -0.0228 0.0603 0.149 Uiso 1 1 calc R . .
C12 C 1.1443(16) 0.3935(14) 0.0614(5) 0.133(7) Uani 1 1 d . . .
H12A H 1.1401 0.3868 0.0359 0.199 Uiso 1 1 calc R . .
H12B H 1.2243 0.3844 0.0690 0.199 Uiso 1 1 calc R . .
H12C H 1.1160 0.4694 0.0686 0.199 Uiso 1 1 calc R . .
C13 C 0.2035(11) 0.3627(13) 0.4352(4) 0.088(4) Uani 1 1 d . . .
C14 C 0.1967(14) 0.3164(16) 0.4717(3) 0.103(5) Uani 1 1 d . . .
H14A H 0.2529 0.3371 0.4886 0.123 Uiso 1 1 calc R . .
C15 C 0.1054(14) 0.2413(15) 0.4808(5) 0.105(5) Uani 1 1 d U . .
H15A H 0.1040 0.2084 0.5035 0.126 Uiso 1 1 calc R . .
C16 C 0.0188(17) 0.2148(18) 0.4577(4) 0.119(6) Uani 1 1 d U . .
H16A H -0.0434 0.1671 0.4646 0.143 Uiso 1 1 calc R . .
C17 C 0.0237(11) 0.2600(12) 0.4229(4) 0.085(4) Uani 1 1 d U . .
H17A H -0.0335 0.2402 0.4063 0.102 Uiso 1 1 calc R . .
C18 C 0.1083(15) 0.3294(11) 0.4142(4) 0.096(5) Uani 1 1 d . . .
H18A H 0.1054 0.3610 0.3914 0.115 Uiso 1 1 calc R . .
C19 C 0.3127(12) 0.4804(16) 0.3806(4) 0.099(5) Uani 1 1 d . . .
C20 C 0.2266(12) 0.5650(13) 0.3651(4) 0.097(5) Uani 1 1 d . . .
C21 C 0.3037(10) 0.5377(10) 0.3067(4) 0.070(4) Uani 1 1 d . . .
C22 C 0.3820(10) 0.4295(10) 0.3568(3) 0.066(3) Uani 1 1 d . . .
H22A H 0.4307 0.3692 0.3646 0.079 Uiso 1 1 calc R . .
C23 C 0.1512(13) 0.6743(12) 0.3157(4) 0.104(6) Uani 1 1 d . . .
H23A H 0.1022 0.7062 0.3342 0.156 Uiso 1 1 calc R . .
H23B H 0.1030 0.6371 0.2980 0.156 Uiso 1 1 calc R . .
H23C H 0.1957 0.7364 0.3049 0.156 Uiso 1 1 calc R . .
C24 C 0.4781(12) 0.4122(11) 0.2960(4) 0.096(5) Uani 1 1 d . . .
H24A H 0.4703 0.4474 0.2728 0.144 Uiso 1 1 calc R . .
H24B H 0.4682 0.3287 0.2941 0.144 Uiso 1 1 calc R . .
H24C H 0.5546 0.4291 0.3054 0.144 Uiso 1 1 calc R . .
C25 C 0.1376(11) 0.8125(10) 0.0672(3) 0.063(3) Uani 1 1 d . . .
C26 C 0.1579(15) 0.9123(14) 0.0850(4) 0.105(5) Uani 1 1 d . . .
H26A H 0.1141 0.9340 0.1048 0.126 Uiso 1 1 calc R . .
C27 C 0.2508(17) 0.9832(15) 0.0715(6) 0.133(7) Uani 1 1 d U . .
H27A H 0.2674 1.0532 0.0832 0.160 Uiso 1 1 calc R . .
C28 C 0.3153(14) 0.9555(15) 0.0431(5) 0.103(5) Uani 1 1 d U . .
H28A H 0.3835 0.9958 0.0371 0.123 Uiso 1 1 calc R . .
C29 C 0.2761(17) 0.8689(19) 0.0247(5) 0.131(7) Uani 1 1 d . . .
H29A H 0.3020 0.8615 0.0013 0.158 Uiso 1 1 calc R . .
C30 C 0.1931(12) 0.7808(17) 0.0382(4) 0.115(6) Uani 1 1 d . . .
H30A H 0.1810 0.7087 0.0271 0.138 Uiso 1 1 calc R . .
C31 C 0.0136(10) 0.7233(10) 0.1257(3) 0.059(3) Uani 1 1 d . . .
C32 C 0.0694(11) 0.6396(11) 0.1447(3) 0.073(3) Uani 1 1 d . . .
C33 C -0.0089(13) 0.7208(13) 0.2014(3) 0.085(4) Uani 1 1 d . . .
C34 C -0.0655(10) 0.8024(10) 0.1420(3) 0.063(3) Uani 1 1 d . . .
H34A H -0.1159 0.8501 0.1289 0.075 Uiso 1 1 calc R . .
C35 C 0.1171(16) 0.5553(16) 0.2058(4) 0.122(6) Uani 1 1 d . . .
H35A H 0.1033 0.5723 0.2305 0.183 Uiso 1 1 calc R . .
H35B H 0.2000 0.5555 0.2012 0.183 Uiso 1 1 calc R . .
H35C H 0.0854 0.4794 0.2001 0.183 Uiso 1 1 calc R . .
C36 C -0.1409(18) 0.8950(14) 0.1986(4) 0.129(7) Uani 1 1 d . . .
H36A H -0.1021 0.9244 0.2195 0.194 Uiso 1 1 calc R . .
H36B H -0.2139 0.8590 0.2054 0.194 Uiso 1 1 calc R . .
H36C H -0.1560 0.9587 0.1825 0.194 Uiso 1 1 calc R . .
C37 C -0.3650(13) 0.2891(12) 0.0665(3) 0.080(4) Uani 1 1 d . . .
C38 C -0.3179(14) 0.2946(11) 0.0335(4) 0.090(4) Uani 1 1 d U . .
H38A H -0.3357 0.2343 0.0177 0.108 Uiso 1 1 calc R . .
C39 C -0.2453(18) 0.3834(18) 0.0216(4) 0.125(6) Uani 1 1 d U . .
H39A H -0.2211 0.3871 -0.0021 0.150 Uiso 1 1 calc R . .
C40 C -0.2096(13) 0.468(2) 0.0465(6) 0.134(7) Uani 1 1 d . . .
H40A H -0.1523 0.5225 0.0403 0.161 Uiso 1 1 calc R . .
C41 C -0.2571(14) 0.4707(18) 0.0791(5) 0.120(6) Uani 1 1 d U . .
H41A H -0.2436 0.5344 0.0941 0.144 Uiso 1 1 calc R . .
C42 C -0.3280(13) 0.3761(17) 0.0907(5) 0.115(6) Uani 1 1 d U . .
H42A H -0.3503 0.3714 0.1146 0.138 Uiso 1 1 calc R . .
C43 C -0.4872(14) 0.1875(11) 0.1226(4) 0.080(4) Uani 1 1 d . . .
C44 C -0.5616(18) 0.2656(12) 0.1356(4) 0.100(5) Uani 1 1 d . . .
C45 C -0.5337(10) 0.1959(12) 0.1959(3) 0.076(4) Uani 1 1 d . . .
C46 C -0.4255(14) 0.1206(11) 0.1460(3) 0.090(4) Uani 1 1 d . . .
H46A H -0.3601 0.0792 0.1381 0.108 Uiso 1 1 calc R . .
C47 C -0.6612(14) 0.3612(13) 0.1899(5) 0.114(6) Uani 1 1 d . . .
H47A H -0.6622 0.3493 0.2153 0.171 Uiso 1 1 calc R . .
H47B H -0.7398 0.3553 0.1808 0.171 Uiso 1 1 calc R . .
H47C H -0.6302 0.4377 0.1847 0.171 Uiso 1 1 calc R . .
C48 C -0.4084(13) 0.0264(13) 0.2057(3) 0.097(5) Uani 1 1 d . . .
H48A H -0.3833 -0.0416 0.1926 0.146 Uiso 1 1 calc R . .
H48B H -0.4671 0.0040 0.2228 0.146 Uiso 1 1 calc R . .
H48C H -0.3424 0.0601 0.2179 0.146 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 C1 1.771(11) . ?
S1 C7 1.770(11) . ?
S2 C19 1.728(14) . ?
S2 C13 1.775(15) . ?
S3 C31 1.732(12) . ?
S3 C25 1.819(12) . ?
S4 C37 1.709(14) . ?
S4 C43 1.730(14) . ?
O1 C8 1.320(14) . ?
O2 C9 1.214(12) . ?
O3 C20 1.269(16) . ?
O4 C21 1.208(15) . ?
O5 C32 1.254(14) . ?
O6 C33 1.201(13) . ?
O7 C45 1.252(14) . ?
O8 C44 1.360(17) . ?
N1 C8 1.321(14) . ?
N1 C9 1.363(13) . ?
N1 C11 1.476(16) . ?
N2 C10 1.364(16) . ?
N2 C9 1.363(14) . ?
N2 C12 1.479(16) . ?
N3 C20 1.318(16) . ?
N3 C21 1.373(16) . ?
N3 C23 1.424(15) . ?
N4 C21 1.386(15) . ?
N4 C22 1.416(15) . ?
N4 C24 1.489(15) . ?
N5 C33 1.338(17) . ?
N5 C32 1.460(15) . ?
N5 C35 1.478(18) . ?
N6 C33 1.373(16) . ?
N6 C34 1.434(14) . ?
N6 C36 1.535(17) . ?
N7 C45 1.370(15) . ?
N7 C47 1.437(16) . ?
N7 C44 1.454(18) . ?
N8 C46 1.361(17) . ?
N8 C45 1.395(14) . ?
N8 C48 1.470(15) . ?
C1 C2 1.296(18) . ?
C1 C6 1.345(16) . ?
C2 C3 1.48(2) . ?
C2 H2A 0.9300 . ?
C3 C4 1.28(2) . ?
C3 H3A 0.9300 . ?
C4 C5 1.41(2) . ?
C4 H4A 0.9300 . ?
C5 C6 1.41(2) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C10 1.353(18) . ?
C7 C8 1.375(16) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C18 1.390(17) . ?
C13 C14 1.470(19) . ?
C14 C15 1.39(2) . ?
C14 H14A 0.9300 . ?
C15 C16 1.35(2) . ?
C15 H15A 0.9300 . ?
C16 C17 1.40(2) . ?
C16 H16A 0.9300 . ?
C17 C18 1.288(18) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C22 1.324(16) . ?
C19 C20 1.493(19) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C30 1.307(17) . ?
C25 C26 1.337(18) . ?
C26 C27 1.42(2) . ?
C26 H26A 0.9300 . ?
C27 C28 1.33(2) . ?
C27 H27A 0.9300 . ?
C28 C29 1.28(2) . ?
C28 H28A 0.9300 . ?
C29 C30 1.47(2) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C32 1.347(16) . ?
C31 C34 1.413(16) . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.351(17) . ?
C37 C42 1.41(2) . ?
C38 C39 1.38(2) . ?
C38 H38A 0.9300 . ?
C39 C40 1.40(3) . ?
C39 H39A 0.9300 . ?
C40 C41 1.34(2) . ?
C40 H40A 0.9300 . ?
C41 C42 1.41(2) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C43 C44 1.32(2) . ?
C43 C46 1.356(18) . ?
C46 H46A 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 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
C1 S1 C7 104.6(5) . . ?
C19 S2 C13 103.1(7) . . ?
C31 S3 C25 104.1(5) . . ?
C37 S4 C43 107.6(6) . . ?
C8 N1 C9 123.0(9) . . ?
C8 N1 C11 118.9(9) . . ?
C9 N1 C11 118.2(9) . . ?
C10 N2 C9 123.0(10) . . ?
C10 N2 C12 117.7(11) . . ?
C9 N2 C12 119.3(11) . . ?
C20 N3 C21 124.1(11) . . ?
C20 N3 C23 121.2(11) . . ?
C21 N3 C23 114.8(11) . . ?
C21 N4 C22 119.2(11) . . ?
C21 N4 C24 119.1(11) . . ?
C22 N4 C24 121.7(11) . . ?
C33 N5 C32 125.0(10) . . ?
C33 N5 C35 114.9(10) . . ?
C32 N5 C35 119.8(10) . . ?
C33 N6 C34 125.4(11) . . ?
C33 N6 C36 117.8(11) . . ?
C34 N6 C36 116.1(10) . . ?
C45 N7 C47 116.6(11) . . ?
C45 N7 C44 117.6(11) . . ?
C47 N7 C44 125.6(12) . . ?
C46 N8 C45 121.0(10) . . ?
C46 N8 C48 123.0(11) . . ?
C45 N8 C48 115.8(11) . . ?
C2 C1 C6 121.7(13) . . ?
C2 C1 S1 122.7(10) . . ?
C6 C1 S1 115.6(11) . . ?
C1 C2 C3 121.8(14) . . ?
C1 C2 H2A 119.1 . . ?
C3 C2 H2A 119.1 . . ?
C4 C3 C2 117.2(16) . . ?
C4 C3 H3A 121.4 . . ?
C2 C3 H3A 121.4 . . ?
C3 C4 C5 120.4(16) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
C6 C5 C4 120.2(16) . . ?
C6 C5 H5A 119.9 . . ?
C4 C5 H5A 119.9 . . ?
C1 C6 C5 117.3(14) . . ?
C1 C6 H6A 121.3 . . ?
C5 C6 H6A 121.3 . . ?
C10 C7 C8 116.9(11) . . ?
C10 C7 S1 115.6(10) . . ?
C8 C7 S1 127.0(9) . . ?
N1 C8 O1 118.8(11) . . ?
N1 C8 C7 121.8(10) . . ?
O1 C8 C7 119.3(11) . . ?
O2 C9 N1 125.2(11) . . ?
O2 C9 N2 119.8(10) . . ?
N1 C9 N2 114.9(9) . . ?
C7 C10 N2 119.8(10) . . ?
C7 C10 H10A 120.1 . . ?
N2 C10 H10A 120.1 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 112.8(14) . . ?
C18 C13 S2 131.0(12) . . ?
C14 C13 S2 116.0(10) . . ?
C15 C14 C13 119.3(14) . . ?
C15 C14 H14A 120.4 . . ?
C13 C14 H14A 120.4 . . ?
C16 C15 C14 121.9(17) . . ?
C16 C15 H15A 119.1 . . ?
C14 C15 H15A 119.1 . . ?
C15 C16 C17 119.1(18) . . ?
C15 C16 H16A 120.5 . . ?
C17 C16 H16A 120.5 . . ?
C18 C17 C16 119.3(14) . . ?
C18 C17 H17A 120.3 . . ?
C16 C17 H17A 120.3 . . ?
C17 C18 C13 127.4(14) . . ?
C17 C18 H18A 116.3 . . ?
C13 C18 H18A 116.3 . . ?
C22 C19 C20 114.3(12) . . ?
C22 C19 S2 124.0(11) . . ?
C20 C19 S2 121.6(11) . . ?
O3 C20 N3 120.5(11) . . ?
O3 C20 C19 117.7(13) . . ?
N3 C20 C19 120.4(12) . . ?
O4 C21 N3 126.1(11) . . ?
O4 C21 N4 116.6(11) . . ?
N3 C21 N4 117.0(13) . . ?
C19 C22 N4 124.3(11) . . ?
C19 C22 H22A 117.9 . . ?
N4 C22 H22A 117.9 . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 124.4(13) . . ?
C30 C25 S3 115.1(9) . . ?
C26 C25 S3 120.1(11) . . ?
C25 C26 C27 115.7(15) . . ?
C25 C26 H26A 122.1 . . ?
C27 C26 H26A 122.1 . . ?
C28 C27 C26 124.0(16) . . ?
C28 C27 H27A 118.0 . . ?
C26 C27 H27A 118.0 . . ?
C29 C28 C27 114.8(16) . . ?
C29 C28 H28A 122.6 . . ?
C27 C28 H28A 122.6 . . ?
C28 C29 C30 124.4(16) . . ?
C28 C29 H29A 117.8 . . ?
C30 C29 H29A 117.8 . . ?
C25 C30 C29 114.1(15) . . ?
C25 C30 H30A 123.0 . . ?
C29 C30 H30A 123.0 . . ?
C32 C31 C34 121.6(11) . . ?
C32 C31 S3 120.5(9) . . ?
C34 C31 S3 116.8(9) . . ?
O5 C32 C31 128.5(12) . . ?
O5 C32 N5 113.3(12) . . ?
C31 C32 N5 117.1(10) . . ?
O6 C33 N5 124.7(13) . . ?
O6 C33 N6 121.0(14) . . ?
N5 C33 N6 114.2(10) . . ?
C31 C34 N6 115.0(10) . . ?
C31 C34 H34A 122.5 . . ?
N6 C34 H34A 122.5 . . ?
N5 C35 H35A 109.5 . . ?
N5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N6 C36 H36A 109.5 . . ?
N6 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N6 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 116.1(14) . . ?
C38 C37 S4 119.8(11) . . ?
C42 C37 S4 123.9(10) . . ?
C37 C38 C39 124.6(15) . . ?
C37 C38 H38A 117.7 . . ?
C39 C38 H38A 117.7 . . ?
C38 C39 C40 117.4(15) . . ?
C38 C39 H39A 121.3 . . ?
C40 C39 H39A 121.3 . . ?
C41 C40 C39 120.5(18) . . ?
C41 C40 H40A 119.7 . . ?
C39 C40 H40A 119.7 . . ?
C40 C41 C42 120(2) . . ?
C40 C41 H41A 120.2 . . ?
C42 C41 H41A 120.2 . . ?
C37 C42 C41 120.5(15) . . ?
C37 C42 H42A 119.8 . . ?
C41 C42 H42A 119.8 . . ?
C44 C43 C46 118.2(14) . . ?
C44 C43 S4 124.0(11) . . ?
C46 C43 S4 117.5(13) . . ?
C43 C44 O8 126.0(14) . . ?
C43 C44 N7 122.4(12) . . ?
O8 C44 N7 111.1(14) . . ?
O7 C45 N7 122.0(10) . . ?
O7 C45 N8 120.1(12) . . ?
N7 C45 N8 117.9(11) . . ?
C43 C46 N8 120.9(13) . . ?
C43 C46 H46A 119.6 . . ?
N8 C46 H46A 119.6 . . ?
N7 C47 H47A 109.5 . . ?
N7 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N7 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N8 C48 H48A 109.5 . . ?
N8 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N8 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.071
