# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_NDUK
_database_code_depnum_ccdc_archive 'CCDC 1404294'
_audit_update_record             
;
2015-06-01 deposited with the CCDC.
2015-10-14 downloaded from the CCDC.
;
_audit_creation_date             2015-06-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H29.76 N4 O2.2 S'
_chemical_formula_sum            'C30 H30 N4 O2.20 S'
_chemical_formula_weight         513.84
_chemical_melting_point          ?
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   13.4218(17)
_cell_length_b                   10.5641(11)
_cell_length_c                   19.169(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.172(7)
_cell_angle_gamma                90.00
_cell_volume                     2610.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5842
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.21
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0853 before and 0.0721 after correction. The Ratio of minimum to maximum transmission is 0.8973. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1086
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19348
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.58
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                3629
_reflns_number_total             4523
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         4523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0671
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0768P)²+3.7954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1817
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25A)=
 Sof(C26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29D)=
 Sof(H29E)=Sof(H29F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(N1A)=1-FVAR(1)
 Sof(C22)=Sof(H22)=Sof(C23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25)=Sof(C26)=
 Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(N1)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C24A(H24A), C25(H25), C25A(H25A), C27(H27), C27A(H27A), C28(H28), C28A(H28A)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C29(H29A,H29B,H29C), C29A(H29D,H29E,H29F), C30(H30A,H30B,
 H30C), C30A(H30D,H30E,H30F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4768(5) 1.1083(5) 0.1038(3) 0.090(2) Uani 1 1 d . . .
H1A H 0.4110 1.1053 0.1166 0.135 Uiso 1 1 calc R . .
H1B H 0.4628 1.1142 0.0510 0.135 Uiso 1 1 calc R . .
H1C H 0.5168 1.1823 0.1266 0.135 Uiso 1 1 calc R . .
C2 C 0.5385(4) 0.9888(3) 0.1307(2) 0.0545(11) Uani 1 1 d . . .
C3 C 0.5157(3) 0.9134(3) 0.18275(18) 0.0406(8) Uani 1 1 d . . .
H3 H 0.4584 0.9343 0.2006 0.049 Uiso 1 1 calc R . .
C4 C 0.5751(3) 0.8075(3) 0.20962(16) 0.0341(7) Uani 1 1 d . . .
H4 H 0.5583 0.7563 0.2455 0.041 Uiso 1 1 calc R . .
C5 C 0.6585(2) 0.7766(3) 0.18425(16) 0.0309(7) Uani 1 1 d . . .
C6 C 0.6852(4) 0.8518(4) 0.1331(2) 0.0595(12) Uani 1 1 d . . .
H6 H 0.7430 0.8307 0.1159 0.071 Uiso 1 1 calc R . .
C7 C 0.6266(4) 0.9575(4) 0.1074(3) 0.0747(16) Uani 1 1 d . . .
H7 H 0.6457 1.0107 0.0733 0.090 Uiso 1 1 calc R . .
C8 C 0.7868(2) 0.4614(3) 0.15192(17) 0.0386(8) Uani 1 1 d . . .
C9 C 0.8651(2) 0.4030(4) 0.21694(18) 0.0424(9) Uani 1 1 d . . .
H9A H 0.9299 0.3851 0.2036 0.051 Uiso 1 1 calc R . .
H9B H 0.8818 0.4654 0.2571 0.051 Uiso 1 1 calc R . .
C10 C 0.8282(2) 0.2826(3) 0.24366(15) 0.0341(7) Uani 1 1 d . . .
C11 C 0.7342(2) 0.2788(3) 0.26088(18) 0.0369(7) Uani 1 1 d . . .
H11 H 0.6921 0.3524 0.2552 0.044 Uiso 1 1 calc R . .
C12 C 0.7017(3) 0.1672(3) 0.2865(2) 0.0437(8) Uani 1 1 d . . .
H12 H 0.6380 0.1657 0.2989 0.052 Uiso 1 1 calc R . .
C13 C 0.7614(3) 0.0584(3) 0.2939(2) 0.0454(9) Uani 1 1 d . . .
H13 H 0.7380 -0.0178 0.3104 0.054 Uiso 1 1 calc R . .
C14 C 0.8541(3) 0.0613(3) 0.27725(18) 0.0428(8) Uani 1 1 d . . .
H14 H 0.8954 -0.0130 0.2827 0.051 Uiso 1 1 calc R . .
C15 C 0.8880(3) 0.1717(4) 0.25264(16) 0.0423(9) Uani 1 1 d . . .
H15 H 0.9528 0.1726 0.2416 0.051 Uiso 1 1 calc R . .
C16 C 0.7003(2) 0.4524(3) 0.02223(16) 0.0335(7) Uani 1 1 d . . .
C17 C 0.7256(3) 0.5573(3) -0.01193(17) 0.0416(8) Uani 1 1 d . . .
H17 H 0.7900 0.5990 0.0079 0.050 Uiso 1 1 calc R . .
C18 C 0.6575(3) 0.6015(4) -0.07485(19) 0.0501(10) Uani 1 1 d . . .
H18 H 0.6748 0.6743 -0.0981 0.060 Uiso 1 1 calc R . .
C19 C 0.5666(3) 0.5424(4) -0.10370(19) 0.0539(11) Uani 1 1 d . . .
H19 H 0.5208 0.5734 -0.1475 0.065 Uiso 1 1 calc R . .
C20 C 0.5396(3) 0.4395(4) -0.0713(2) 0.0568(11) Uani 1 1 d . . .
H20 H 0.4749 0.3991 -0.0924 0.068 Uiso 1 1 calc R . .
C21 C 0.6059(3) 0.3922(3) -0.0071(2) 0.0481(10) Uani 1 1 d . . .
H21 H 0.5869 0.3202 0.0161 0.058 Uiso 1 1 calc R . .
C22 C 0.7933(3) 0.2147(3) 0.0243(2) 0.0251(9) Uani 0.756(4) 1 d P A 1
H22 H 0.7519 0.2544 -0.0185 0.030 Uiso 0.756(4) 1 calc PR A 1
C22A C 1.1080(8) -0.3478(10) -0.0272(6) 0.018(2) Uani 0.244(4) 1 d P . 2
H22A H 1.1578 -0.3807 0.0142 0.022 Uiso 0.244(4) 1 calc PR A 2
C23 C 0.8343(3) 0.0891(4) 0.0190(2) 0.0251(9) Uani 0.756(4) 1 d P A 1
C23A C 1.0244(10) -0.2692(10) -0.0168(6) 0.019(2) Uani 0.244(4) 1 d P A 2
C24 C 0.8141(3) 0.0305(4) -0.0493(2) 0.0267(9) Uani 0.756(4) 1 d P A 1
H24 H 0.7723 0.0732 -0.0907 0.032 Uiso 0.756(4) 1 calc PR A 1
C24A C 1.0218(8) -0.2341(11) 0.0531(6) 0.021(3) Uani 0.244(4) 1 d P A 2
H24A H 1.0725 -0.2675 0.0939 0.025 Uiso 0.244(4) 1 calc PR A 2
C25 C 0.8532(4) -0.0869(5) -0.0579(3) 0.0257(12) Uani 0.756(4) 1 d P A 1
H25 H 0.8379 -0.1240 -0.1048 0.031 Uiso 0.756(4) 1 calc PR A 1
C25A C 0.9479(14) -0.1527(16) 0.0640(10) 0.027(4) Uani 0.244(4) 1 d P A 2
H25A H 0.9485 -0.1320 0.1123 0.033 Uiso 0.244(4) 1 calc PR A 2
C26 C 0.9156(4) -0.1522(4) 0.0024(2) 0.0241(9) Uani 0.756(4) 1 d P A 1
C26A C 0.8717(10) -0.0990(13) 0.0063(6) 0.021(3) Uani 0.244(4) 1 d P A 2
C27 C 0.9332(4) -0.0969(5) 0.0719(3) 0.0263(12) Uani 0.756(4) 1 d P A 1
H27 H 0.9727 -0.1410 0.1136 0.032 Uiso 0.756(4) 1 calc PR A 1
C27A C 0.8739(12) -0.1371(14) -0.0636(9) 0.019(3) Uani 0.244(4) 1 d P A 2
H27A H 0.8232 -0.1044 -0.1046 0.023 Uiso 0.244(4) 1 calc PR A 2
C28 C 0.8930(3) 0.0213(4) 0.0792(2) 0.0267(9) Uani 0.756(4) 1 d P A 1
H28 H 0.9055 0.0573 0.1263 0.032 Uiso 0.756(4) 1 calc PR A 1
C28A C 0.9458(8) -0.2186(11) -0.0745(6) 0.020(3) Uani 0.244(4) 1 d P A 2
H28A H 0.9431 -0.2424 -0.1228 0.025 Uiso 0.244(4) 1 calc PR A 2
C29 C 0.9447(3) -0.3191(4) -0.0785(2) 0.0349(10) Uani 0.756(4) 1 d P A 1
H29A H 0.8715 -0.3412 -0.0992 0.052 Uiso 0.756(4) 1 calc PR A 1
H29B H 0.9875 -0.3951 -0.0756 0.052 Uiso 0.756(4) 1 calc PR A 1
H29C H 0.9650 -0.2559 -0.1094 0.052 Uiso 0.756(4) 1 calc PR A 1
C29A C 0.8227(10) 0.0469(11) 0.0890(6) 0.028(3) Uani 0.244(4) 1 d P A 2
H29D H 0.8191 -0.0168 0.1254 0.042 Uiso 0.244(4) 1 calc PR A 2
H29E H 0.7708 0.1128 0.0875 0.042 Uiso 0.244(4) 1 calc PR A 2
H29F H 0.8920 0.0850 0.1019 0.042 Uiso 0.244(4) 1 calc PR A 2
C30 C 1.0250(3) -0.3320(4) 0.0562(2) 0.0330(10) Uani 0.756(4) 1 d P A 1
H30A H 1.0792 -0.2742 0.0831 0.050 Uiso 0.756(4) 1 calc PR A 1
H30B H 1.0572 -0.4056 0.0401 0.050 Uiso 0.756(4) 1 calc PR A 1
H30C H 0.9831 -0.3601 0.0878 0.050 Uiso 0.756(4) 1 calc PR A 1
C30A C 0.7390(10) 0.0570(12) -0.0449(7) 0.033(3) Uani 0.244(4) 1 d P A 2
H30D H 0.7840 0.1106 -0.0649 0.049 Uiso 0.244(4) 1 calc PR A 2
H30E H 0.6889 0.1102 -0.0298 0.049 Uiso 0.244(4) 1 calc PR A 2
H30F H 0.7018 -0.0029 -0.0821 0.049 Uiso 0.244(4) 1 calc PR A 2
N1 N 0.9595(3) -0.2674(3) -0.00628(18) 0.0310(9) Uani 0.756(4) 1 d P A 1
N1A N 0.8022(7) -0.0129(10) 0.0179(5) 0.026(2) Uani 0.244(4) 1 d P A 2
N2 N 0.8114(2) 0.2738(3) 0.08523(16) 0.0457(7) Uani 1 1 d . . .
N3 N 0.7702(3) 0.4004(3) 0.08616(15) 0.0532(9) Uani 1 1 d . . .
N4 N 0.73065(19) 0.5635(2) 0.15206(13) 0.0307(6) Uani 1 1 d . . .
O1 O 0.84436(19) 0.6983(2) 0.25150(14) 0.0549(7) Uani 1 1 d . . .
O2 O 0.69512(19) 0.5877(2) 0.27397(11) 0.0403(6) Uani 1 1 d . . .
S1 S 0.74044(6) 0.64958(7) 0.22307(4) 0.0338(2) Uani 1 1 d . . .
O1F O 1.1165(7) -0.3739(8) -0.0901(5) 0.019(3) Uani 0.200(8) 1 d P . 2


_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 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.519(6) . ?
C2 C3 1.376(5) . ?
C2 C7 1.413(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(4) . ?
C5 C6 1.385(4) . ?
C5 S1 1.763(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.375(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.519(4) . ?
C8 N3 1.378(4) . ?
C8 N4 1.316(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.506(5) . ?
C10 C11 1.390(4) . ?
C10 C15 1.404(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.368(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(5) . ?
C16 C21 1.389(5) . ?
C16 N3 1.430(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.344(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.350(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.396(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.451(5) . ?
C22 N2 1.287(5) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.454(16) . ?
C22A N2 1.921(10) 3_755 ?
C22A O1F 1.271(13) . ?
C23 C24 1.404(5) . ?
C23 C28 1.400(5) . ?
C23A C24A 1.400(15) . ?
C23A C28A 1.404(16) . ?
C24 H24 0.9500 . ?
C24 C25 1.374(7) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.37(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.404(8) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.40(2) . ?
C26 C27 1.413(7) . ?
C26 N1 1.383(6) . ?
C26A C27A 1.41(2) . ?
C26A N1A 1.365(18) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(7) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.351(19) . ?
C28 H28 0.9500 . ?
C28A H28A 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 N1 1.449(5) . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C29A N1A 1.456(15) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 N1 1.444(5) . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C30A N1A 1.466(16) . ?
N2 C22A 1.921(10) 3_755 ?
N2 N3 1.449(4) . ?
N2 O1F 1.419(9) 3_755 ?
N3 O1F 1.527(9) 3_755 ?
N4 S1 1.612(3) . ?
O1 S1 1.444(2) . ?
O2 S1 1.442(2) . ?
O1F N2 1.419(9) 3_755 ?
O1F N3 1.527(9) 3_755 ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 121.0(4) . . ?
C3 C2 C7 117.9(3) . . ?
C7 C2 C1 120.8(3) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 S1 120.3(2) . . ?
C6 C5 S1 118.8(3) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 118.9(3) . . ?
C7 C6 H6 120.5 . . ?
C2 C7 H7 119.2 . . ?
C6 C7 C2 121.5(3) . . ?
C6 C7 H7 119.2 . . ?
N3 C8 C9 117.3(3) . . ?
N4 C8 C9 126.6(3) . . ?
N4 C8 N3 116.0(3) . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 C8 113.8(3) . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 C15 118.2(3) . . ?
C15 C10 C9 121.0(3) . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.7(3) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 H15 119.5 . . ?
C14 C15 C10 120.9(3) . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C21 119.7(3) . . ?
C17 C16 N3 121.8(3) . . ?
C21 C16 N3 118.5(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 120.9(4) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.5(4) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 118.6(3) . . ?
C16 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
C23 C22 H22 119.1 . . ?
N2 C22 H22 119.1 . . ?
N2 C22 C23 121.9(3) . . ?
C23A C22A H22A 119.0 . . ?
C23A C22A N2 115.3(7) . 3_755 ?
N2 C22A H22A 104.7 3_755 . ?
O1F C22A H22A 119.0 . . ?
O1F C22A C23A 122.0(10) . . ?
O1F C22A N2 47.6(5) . 3_755 ?
C24 C23 C22 119.3(3) . . ?
C28 C23 C22 123.2(3) . . ?
C28 C23 C24 117.4(3) . . ?
C24A C23A C22A 120.5(10) . . ?
C24A C23A C28A 116.1(11) . . ?
C28A C23A C22A 123.3(10) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 C23 121.9(4) . . ?
C25 C24 H24 119.0 . . ?
C23A C24A H24A 119.2 . . ?
C25A C24A C23A 121.5(12) . . ?
C25A C24A H24A 119.2 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.3(5) . . ?
C26 C25 H25 119.8 . . ?
C24A C25A H25A 118.9 . . ?
C24A C25A C26A 122.3(15) . . ?
C26A C25A H25A 118.9 . . ?
C25 C26 C27 118.5(5) . . ?
N1 C26 C25 120.7(4) . . ?
N1 C26 C27 120.8(4) . . ?
C25A C26A C27A 115.5(16) . . ?
N1A C26A C25A 121.5(12) . . ?
N1A C26A C27A 122.9(13) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(5) . . ?
C28 C27 H27 119.9 . . ?
C26A C27A H27A 118.8 . . ?
C28A C27A C26A 122.3(15) . . ?
C28A C27A H27A 118.8 . . ?
C23 C28 H28 119.2 . . ?
C27 C28 C23 121.6(4) . . ?
C27 C28 H28 119.2 . . ?
C23A C28A H28A 118.9 . . ?
C27A C28A C23A 122.2(12) . . ?
C27A C28A H28A 118.9 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
N1A C29A H29D 109.5 . . ?
N1A C29A H29E 109.5 . . ?
N1A C29A H29F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
N1A C30A H30D 109.5 . . ?
N1A C30A H30E 109.5 . . ?
N1A C30A H30F 109.5 . . ?
C26 N1 C29 119.8(3) . . ?
C26 N1 C30 119.9(3) . . ?
C30 N1 C29 120.3(3) . . ?
C26A N1A C29A 118.9(10) . . ?
C26A N1A C30A 117.8(9) . . ?
C29A N1A C30A 117.7(10) . . ?
C22 N2 C22A 70.5(4) . 3_755 ?
C22 N2 N3 118.9(3) . . ?
C22 N2 O1F 111.9(4) . 3_755 ?
N3 N2 C22A 84.8(4) . 3_755 ?
O1F N2 C22A 41.4(5) 3_755 3_755 ?
O1F N2 N3 64.3(4) 3_755 . ?
C8 N3 C16 120.3(3) . . ?
C8 N3 N2 118.6(3) . . ?
C8 N3 O1F 97.8(4) . 3_755 ?
C16 N3 N2 120.4(3) . . ?
C16 N3 O1F 121.3(4) . 3_755 ?
N2 N3 O1F 56.9(3) . 3_755 ?
C8 N4 S1 123.5(2) . . ?
N4 S1 C5 100.29(13) . . ?
O1 S1 C5 108.13(15) . . ?
O1 S1 N4 111.29(15) . . ?
O2 S1 C5 107.44(14) . . ?
O2 S1 N4 111.40(13) . . ?
O2 S1 O1 116.84(15) . . ?
C22A O1F N2 90.9(7) . 3_755 ?
C22A O1F N3 110.1(8) . 3_755 ?
N2 O1F N3 58.8(4) 3_755 3_755 ?

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
C1 C2 C3 C4 -177.0(4) . . . . ?
C1 C2 C7 C6 177.8(5) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C3 C2 C7 C6 3.1(8) . . . . ?
C3 C4 C5 C6 1.3(5) . . . . ?
C3 C4 C5 S1 175.0(2) . . . . ?
C4 C5 C6 C7 -0.5(6) . . . . ?
C4 C5 S1 N4 122.6(2) . . . . ?
C4 C5 S1 O1 -120.8(3) . . . . ?
C4 C5 S1 O2 6.2(3) . . . . ?
C5 C6 C7 C2 -1.7(8) . . . . ?
C6 C5 S1 N4 -63.5(3) . . . . ?
C6 C5 S1 O1 53.1(3) . . . . ?
C6 C5 S1 O2 180.0(3) . . . . ?
C7 C2 C3 C4 -2.3(6) . . . . ?
C8 C9 C10 C11 -53.6(4) . . . . ?
C8 C9 C10 C15 127.1(3) . . . . ?
C8 N4 S1 C5 173.1(3) . . . . ?
C8 N4 S1 O1 58.9(3) . . . . ?
C8 N4 S1 O2 -73.4(3) . . . . ?
C9 C8 N3 C16 -177.9(3) . . . . ?
C9 C8 N3 N2 12.0(5) . . . . ?
C9 C8 N3 O1F -44.4(5) . . . 3_755 ?
C9 C8 N4 S1 3.2(5) . . . . ?
C9 C10 C11 C12 -179.1(3) . . . . ?
C9 C10 C15 C14 179.9(3) . . . . ?
C10 C11 C12 C13 -1.1(5) . . . . ?
C11 C10 C15 C14 0.6(5) . . . . ?
C11 C12 C13 C14 1.3(5) . . . . ?
C12 C13 C14 C15 -0.5(5) . . . . ?
C13 C14 C15 C10 -0.5(5) . . . . ?
C15 C10 C11 C12 0.2(5) . . . . ?
C16 C17 C18 C19 -0.6(5) . . . . ?
C17 C16 C21 C20 0.7(4) . . . . ?
C17 C16 N3 C8 73.8(4) . . . . ?
C17 C16 N3 N2 -116.3(4) . . . . ?
C17 C16 N3 O1F -48.9(6) . . . 3_755 ?
C17 C18 C19 C20 0.8(5) . . . . ?
C18 C19 C20 C21 -0.2(5) . . . . ?
C19 C20 C21 C16 -0.5(5) . . . . ?
C21 C16 C17 C18 -0.1(5) . . . . ?
C21 C16 N3 C8 -108.5(4) . . . . ?
C21 C16 N3 N2 61.5(4) . . . . ?
C21 C16 N3 O1F 128.9(5) . . . 3_755 ?
C22 C23 C24 C25 178.3(4) . . . . ?
C22 C23 C28 C27 -178.2(4) . . . . ?
C22 N2 N3 C8 177.8(3) . . . . ?
C22 N2 N3 C16 7.6(5) . . . . ?
C22 N2 N3 O1F -102.0(5) . . . 3_755 ?
C22A C23A C24A C25A 175.3(12) . . . . ?
C22A C23A C28A C27A -174.3(12) . . . . ?
C22A N2 N3 C8 -117.9(4) 3_755 . . . ?
C22A N2 N3 C16 72.0(4) 3_755 . . . ?
C22A N2 N3 O1F -37.7(5) 3_755 . . 3_755 ?
C23 C22 N2 C22A 106.1(5) . . . 3_755 ?
C23 C22 N2 N3 178.4(3) . . . . ?
C23 C22 N2 O1F 106.5(5) . . . 3_755 ?
C23 C24 C25 C26 -0.2(7) . . . . ?
C23A C22A O1F N2 96.4(10) . . . 3_755 ?
C23A C22A O1F N3 153.3(9) . . . 3_755 ?
C23A C24A C25A C26A -1(2) . . . . ?
C24 C23 C28 C27 2.5(6) . . . . ?
C24 C25 C26 C27 2.7(7) . . . . ?
C24 C25 C26 N1 -176.7(4) . . . . ?
C24A C23A C28A C27A 2.3(17) . . . . ?
C24A C25A C26A C27A 2(2) . . . . ?
C24A C25A C26A N1A -176.4(12) . . . . ?
C25 C26 C27 C28 -2.6(7) . . . . ?
C25 C26 N1 C29 2.6(6) . . . . ?
C25 C26 N1 C30 178.9(4) . . . . ?
C25A C26A C27A C28A -1(2) . . . . ?
C25A C26A N1A C29A 15.0(17) . . . . ?
C25A C26A N1A C30A 168.1(12) . . . . ?
C26 C27 C28 C23 0.0(7) . . . . ?
C26A C27A C28A C23A -1(2) . . . . ?
C27 C26 N1 C29 -176.9(4) . . . . ?
C27 C26 N1 C30 -0.6(6) . . . . ?
C27A C26A N1A C29A -163.1(12) . . . . ?
C27A C26A N1A C30A -10.0(17) . . . . ?
C28 C23 C24 C25 -2.4(6) . . . . ?
C28A C23A C24A C25A -1.4(17) . . . . ?
N1 C26 C27 C28 176.8(4) . . . . ?
N1A C26A C27A C28A 177.3(12) . . . . ?
N2 C22 C23 C24 -178.4(3) . . . . ?
N2 C22 C23 C28 2.3(6) . . . . ?
N2 C22A C23A C24A -120.7(10) 3_755 . . . ?
N2 C22A C23A C28A 55.8(13) 3_755 . . . ?
N2 C22A O1F N3 56.9(5) 3_755 . . 3_755 ?
N3 C8 C9 C10 -71.8(4) . . . . ?
N3 C8 N4 S1 -178.6(2) . . . . ?
N3 C16 C17 C18 177.6(3) . . . . ?
N3 C16 C21 C20 -177.1(3) . . . . ?
N4 C8 C9 C10 106.4(4) . . . . ?
N4 C8 N3 C16 3.8(5) . . . . ?
N4 C8 N3 N2 -166.3(3) . . . . ?
N4 C8 N3 O1F 137.2(4) . . . 3_755 ?
S1 C5 C6 C7 -174.3(4) . . . . ?
O1F C22A C23A C24A -175.0(10) . . . . ?
O1F C22A C23A C28A 1.5(16) . . . . ?
O1F N2 N3 C8 -80.2(5) 3_755 . . . ?
O1F N2 N3 C16 109.7(5) 3_755 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT413_red                 
;
PROBLEM: Short Inter XH3 .. XHn     H1A    ..  H30F    ..       1.83 Ang.  
RESPONSE: STRUCTURE IS DISORDERED
;
_vrf_PLAT230_red                 
;
PROBLEM: Hirshfeld Test Diff for    C14    --  C15     ..        8.3 su    
RESPONSE: STRUCTURE IS DISORDERED
;
# end Validation Reply Form
