# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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data_rm108

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H19 N5 S'
_chemical_formula_weight         481.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   20.8735(5)
_cell_length_b                   11.8292(3)
_cell_length_c                   9.8383(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.978(3)
_cell_angle_gamma                90.00
_cell_volume                     2376.35(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9172
_cell_measurement_theta_min      3.7336
_cell_measurement_theta_max      71.8345

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_absorpt_coefficient_mu    1.438
_exptl_absorpt_correction_T_min  0.7426
_exptl_absorpt_correction_T_max  0.8240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Micro-Focus (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15657
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.32
_diffrn_reflns_theta_max         71.98
_reflns_number_total             4584
_reflns_number_gt                3932
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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)+(0.0721P)²+0.6141P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    RIDING
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0091(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4584
_refine_ls_number_parameters     400
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1393
_refine_ls_wR_factor_gt          0.1274
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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 0.78418(3) 0.19248(4) 0.44639(7) 0.0756(2) Uani 1 1 d . . .
N1 N 0.82371(8) 0.10637(13) 0.56013(18) 0.0608(4) Uani 1 1 d . . .
N2 N 0.74405(8) 0.10705(13) 0.33344(17) 0.0627(4) Uani 1 1 d . . .
C1 C 0.80575(8) 0.00245(14) 0.51251(17) 0.0467(4) Uani 1 1 d . . .
C2 C 0.82879(8) -0.10168(14) 0.57670(18) 0.0497(4) Uani 1 1 d . . .
C3 C 0.80640(10) -0.19826(16) 0.5078(2) 0.0628(5) Uani 1 1 d . . .
H3 H 0.8216 -0.2688 0.5480 0.075 Uiso 1 1 calc R . .
C4 C 0.76147(10) -0.19776(16) 0.3791(2) 0.0636(5) Uani 1 1 d . . .
H4 H 0.7480 -0.2680 0.3356 0.076 Uiso 1 1 calc R . .
C5 C 0.73651(8) -0.10005(15) 0.31425(18) 0.0511(4) Uani 1 1 d . . .
C6 C 0.75999(8) 0.00290(14) 0.38214(17) 0.0475(4) Uani 1 1 d . . .
C7 C 0.68914(8) -0.10099(16) 0.18783(18) 0.0542(4) Uani 1 1 d . . .
C8 C 0.64799(9) -0.10529(16) 0.08262(19) 0.0556(4) Uani 1 1 d . A .
C9 C 0.59759(8) -0.11060(16) -0.04033(18) 0.0527(4) Uani 1 1 d . . .
C10 C 0.5599(3) -0.2089(4) -0.0726(5) 0.0728(14) Uani 0.477(4) 1 d P A 1
H10 H 0.5693 -0.2737 -0.0148 0.087 Uiso 0.477(4) 1 calc PR A 1
C11 C 0.5095(3) -0.2121(4) -0.1870(6) 0.0772(15) Uani 0.477(4) 1 d P A 1
H11 H 0.4837 -0.2786 -0.2053 0.093 Uiso 0.477(4) 1 calc PR A 1
C13 C 0.53457(19) -0.0256(4) -0.2474(4) 0.0591(11) Uani 0.477(4) 1 d P A 1
H13 H 0.5267 0.0381 -0.3074 0.071 Uiso 0.477(4) 1 calc PR A 1
C14 C 0.58542(19) -0.0216(4) -0.1312(4) 0.0604(11) Uani 0.477(4) 1 d P A 1
H14 H 0.6122 0.0440 -0.1145 0.073 Uiso 0.477(4) 1 calc PR A 1
C10A C 0.5951(2) -0.1926(4) -0.1359(4) 0.0638(11) Uani 0.523(4) 1 d P A 2
H10A H 0.6282 -0.2490 -0.1221 0.077 Uiso 0.523(4) 1 calc PR A 2
C11A C 0.5458(2) -0.1972(4) -0.2538(4) 0.0658(12) Uani 0.523(4) 1 d P A 2
H11A H 0.5467 -0.2552 -0.3201 0.079 Uiso 0.523(4) 1 calc PR A 2
C13A C 0.49500(17) -0.0371(3) -0.1761(4) 0.0562(10) Uani 0.523(4) 1 d P A 2
H13A H 0.4602 0.0162 -0.1883 0.067 Uiso 0.523(4) 1 calc PR A 2
C14A C 0.54428(17) -0.0314(3) -0.0584(4) 0.0567(10) Uani 0.523(4) 1 d P A 2
H14A H 0.5429 0.0246 0.0102 0.068 Uiso 0.523(4) 1 calc PR A 2
C12 C 0.49524(8) -0.11969(16) -0.27768(18) 0.0525(4) Uani 1 1 d . . .
C15 C 0.44101(9) -0.12496(18) -0.40152(19) 0.0585(5) Uani 1 1 d . A .
C16 C 0.4119(6) -0.2330(11) -0.4442(13) 0.066(2) Uani 0.44(2) 1 d P A 1
H16 H 0.4272 -0.2993 -0.3934 0.079 Uiso 0.44(2) 1 calc PR A 1
C17 C 0.3612(8) -0.2394(15) -0.5604(16) 0.080(3) Uani 0.44(2) 1 d P A 1
H17 H 0.3419 -0.3102 -0.5907 0.096 Uiso 0.44(2) 1 calc PR A 1
C19 C 0.3668(8) -0.0328(16) -0.5906(19) 0.110(5) Uani 0.44(2) 1 d P A 1
H19 H 0.3518 0.0338 -0.6413 0.132 Uiso 0.44(2) 1 calc PR A 1
C20 C 0.4184(8) -0.0274(15) -0.4697(18) 0.087(4) Uani 0.44(2) 1 d P A 1
H20 H 0.4369 0.0435 -0.4370 0.105 Uiso 0.44(2) 1 calc PR A 1
C16A C 0.4284(6) -0.2193(9) -0.4840(12) 0.078(2) Uani 0.56(2) 1 d P A 2
H16A H 0.4563 -0.2831 -0.4618 0.094 Uiso 0.56(2) 1 calc PR A 2
C17A C 0.3773(6) -0.2260(12) -0.5968(13) 0.087(3) Uani 0.56(2) 1 d P A 2
H17A H 0.3699 -0.2940 -0.6489 0.104 Uiso 0.56(2) 1 calc PR A 2
C19A C 0.3512(5) -0.0391(9) -0.5624(10) 0.069(2) Uani 0.56(2) 1 d P A 2
H19A H 0.3247 0.0253 -0.5916 0.083 Uiso 0.56(2) 1 calc PR A 2
C20A C 0.4019(5) -0.0315(8) -0.4493(10) 0.0550(17) Uani 0.56(2) 1 d P A 2
H20A H 0.4107 0.0388 -0.4024 0.066 Uiso 0.56(2) 1 calc PR A 2
C18 C 0.33847(12) -0.1381(3) -0.6333(3) 0.0931(8) Uani 1 1 d . . .
H18 H 0.3035 -0.1420 -0.7123 0.112 Uiso 1 1 calc R A 1
C21 C 0.93787(8) -0.15453(15) 0.69853(17) 0.0487(4) Uani 1 1 d . . .
C22 C 0.95807(10) -0.25280(17) 0.7698(2) 0.0635(5) Uani 1 1 d . . .
H22 H 0.9318 -0.2885 0.8253 0.076 Uiso 1 1 calc R . .
C23 C 1.01783(11) -0.29787(19) 0.7580(2) 0.0740(6) Uani 1 1 d . . .
H23 H 1.0332 -0.3658 0.8051 0.089 Uiso 1 1 calc R . .
C24 C 1.05426(10) -0.2439(2) 0.6784(2) 0.0727(6) Uani 1 1 d . . .
H24 H 1.0955 -0.2732 0.6693 0.087 Uiso 1 1 calc R . .
C25 C 1.03047(10) -0.1468(2) 0.6117(2) 0.0715(6) Uani 1 1 d . . .
H25 H 1.0562 -0.1095 0.5563 0.086 Uiso 1 1 calc R . .
N3 N 0.97236(8) -0.10091(14) 0.62037(16) 0.0600(4) Uani 1 1 d . . .
C26 C 0.86317(8) -0.05922(13) 0.82531(17) 0.0460(4) Uani 1 1 d . . .
N4 N 0.80073(7) -0.03402(13) 0.82498(17) 0.0566(4) Uani 1 1 d . . .
C30 C 0.78802(10) 0.00961(17) 0.9434(2) 0.0651(5) Uani 1 1 d . . .
H30 H 0.7440 0.0284 0.9453 0.078 Uiso 1 1 calc R . .
C29 C 0.83499(12) 0.02835(18) 1.0611(2) 0.0713(6) Uani 1 1 d . . .
H29 H 0.8239 0.0589 1.1426 0.086 Uiso 1 1 calc R . .
C28 C 0.89859(12) 0.00143(18) 1.0571(2) 0.0685(5) Uani 1 1 d . . .
H28 H 0.9324 0.0137 1.1367 0.082 Uiso 1 1 calc R . .
C27 C 0.91353(9) -0.04286(16) 0.93922(18) 0.0558(4) Uani 1 1 d . . .
H27 H 0.9574 -0.0619 0.9357 0.067 Uiso 1 1 calc R . .
N5 N 0.87581(7) -0.10531(13) 0.70308(15) 0.0552(4) 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
S1 N2 1.6035(18) . ?
S1 N1 1.6086(17) . ?
N1 C1 1.341(2) . ?
N2 C6 1.339(2) . ?
C1 C2 1.422(2) . ?
C1 C6 1.431(2) . ?
C2 C3 1.361(2) . ?
C2 N5 1.416(2) . ?
C3 C4 1.411(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(3) . ?
C4 H4 0.9500 . ?
C5 C7 1.419(2) . ?
C5 C6 1.426(2) . ?
C7 C8 1.201(2) . ?
C8 C9 1.430(2) . ?
C9 C10A 1.345(4) . ?
C9 C14 1.371(5) . ?
C9 C10 1.403(5) . ?
C9 C14A 1.437(4) . ?
C10 C11 1.372(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.403(6) . ?
C11 H11 0.9500 . ?
C13 C12 1.379(5) . ?
C13 C14 1.390(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C10A C11A 1.383(5) . ?
C10A H10A 0.9500 . ?
C11A C12 1.381(4) . ?
C11A H11A 0.9500 . ?
C13A C14A 1.382(5) . ?
C13A C12 1.398(4) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
C12 C15 1.482(2) . ?
C15 C20 1.369(17) . ?
C15 C16A 1.373(10) . ?
C15 C20A 1.397(10) . ?
C15 C16 1.439(12) . ?
C16 C17 1.389(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.426(18) . ?
C17 H17 0.9500 . ?
C19 C18 1.405(18) . ?
C19 C20 1.43(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C16A C17A 1.372(15) . ?
C16A H16A 0.9500 . ?
C17A C18 1.321(14) . ?
C17A H17A 0.9500 . ?
C19A C18 1.361(11) . ?
C19A C20A 1.371(14) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C18 H18 0.9500 . ?
C21 N3 1.320(2) . ?
C21 C22 1.378(3) . ?
C21 N5 1.429(2) . ?
C22 C23 1.383(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.359(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.365(3) . ?
C24 H24 0.9500 . ?
C25 N3 1.347(3) . ?
C25 H25 0.9500 . ?
C26 N4 1.336(2) . ?
C26 C27 1.382(2) . ?
C26 N5 1.394(2) . ?
N4 C30 1.350(3) . ?
C30 C29 1.371(3) . ?
C30 H30 0.9500 . ?
C29 C28 1.374(3) . ?
C29 H29 0.9500 . ?
C28 C27 1.366(3) . ?
C28 H28 0.9500 . ?
C27 H27 0.9500 . ?

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
N2 S1 N1 101.64(8) . . ?
C1 N1 S1 105.76(12) . . ?
C6 N2 S1 106.07(12) . . ?
N1 C1 C2 126.49(15) . . ?
N1 C1 C6 113.32(15) . . ?
C2 C1 C6 120.17(14) . . ?
C3 C2 N5 121.05(16) . . ?
C3 C2 C1 117.17(15) . . ?
N5 C2 C1 121.69(15) . . ?
C2 C3 C4 122.63(16) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C3 122.62(16) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
C4 C5 C7 121.99(17) . . ?
C4 C5 C6 116.24(15) . . ?
C7 C5 C6 121.76(16) . . ?
N2 C6 C5 125.63(15) . . ?
N2 C6 C1 113.21(15) . . ?
C5 C6 C1 121.14(15) . . ?
C8 C7 C5 177.5(2) . . ?
C7 C8 C9 178.37(19) . . ?
C10A C9 C14 97.1(3) . . ?
C10A C9 C10 46.0(3) . . ?
C14 C9 C10 118.0(3) . . ?
C10A C9 C8 122.5(2) . . ?
C14 C9 C8 121.5(2) . . ?
C10 C9 C8 120.5(2) . . ?
C10A C9 C14A 117.9(2) . . ?
C14 C9 C14A 52.0(2) . . ?
C10 C9 C14A 97.4(3) . . ?
C8 C9 C14A 119.4(2) . . ?
C11 C10 C9 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 121.7(4) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C12 C13 C14 121.6(4) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C9 C14 C13 121.1(4) . . ?
C9 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C9 C10A C11A 121.9(3) . . ?
C9 C10A H10A 119.0 . . ?
C11A C10A H10A 119.0 . . ?
C12 C11A C10A 121.8(3) . . ?
C12 C11A H11A 119.1 . . ?
C10A C11A H11A 119.1 . . ?
C14A C13A C12 121.4(3) . . ?
C14A C13A H13A 119.3 . . ?
C12 C13A H13A 119.3 . . ?
C13A C14A C9 119.6(3) . . ?
C13A C14A H14A 120.2 . . ?
C9 C14A H14A 120.2 . . ?
C13 C12 C11A 95.7(3) . . ?
C13 C12 C13A 51.1(2) . . ?
C11A C12 C13A 117.3(2) . . ?
C13 C12 C11 116.9(3) . . ?
C11A C12 C11 47.2(3) . . ?
C13A C12 C11 97.0(3) . . ?
C13 C12 C15 122.0(2) . . ?
C11A C12 C15 122.6(2) . . ?
C13A C12 C15 120.1(2) . . ?
C11 C12 C15 121.0(2) . . ?
C20 C15 C16A 113.1(8) . . ?
C20 C15 C20A 18.1(7) . . ?
C16A C15 C20A 114.7(6) . . ?
C20 C15 C16 121.6(8) . . ?
C16A C15 C16 24.2(3) . . ?
C20A C15 C16 115.0(6) . . ?
C20 C15 C12 119.6(7) . . ?
C16A C15 C12 122.7(4) . . ?
C20A C15 C12 122.4(4) . . ?
C16 C15 C12 118.8(5) . . ?
C17 C16 C15 119.5(11) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 119.0(12) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C18 C19 C20 119.1(13) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C15 C20 C19 119.5(13) . . ?
C15 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C17A C16A C15 123.1(10) . . ?
C17A C16A H16A 118.5 . . ?
C15 C16A H16A 118.5 . . ?
C18 C17A C16A 120.3(10) . . ?
C18 C17A H17A 119.8 . . ?
C16A C17A H17A 119.8 . . ?
C18 C19A C20A 120.5(7) . . ?
C18 C19A H19A 119.7 . . ?
C20A C19A H19A 119.7 . . ?
C19A C20A C15 121.3(7) . . ?
C19A C20A H20A 119.3 . . ?
C15 C20A H20A 119.3 . . ?
C17A C18 C19A 119.6(7) . . ?
C17A C18 C19 114.8(7) . . ?
C19A C18 C19 19.7(7) . . ?
C17A C18 C17 23.3(5) . . ?
C19A C18 C17 117.2(7) . . ?
C19 C18 C17 121.3(9) . . ?
C17A C18 H18 120.6 . . ?
C19A C18 H18 119.6 . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
N3 C21 C22 123.75(17) . . ?
N3 C21 N5 115.47(15) . . ?
C22 C21 N5 120.77(17) . . ?
C21 C22 C23 118.0(2) . . ?
C21 C22 H22 121.0 . . ?
C23 C22 H22 121.0 . . ?
C24 C23 C22 119.3(2) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 118.77(19) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
N3 C25 C24 123.5(2) . . ?
N3 C25 H25 118.3 . . ?
C24 C25 H25 118.3 . . ?
C21 N3 C25 116.77(17) . . ?
N4 C26 C27 123.23(16) . . ?
N4 C26 N5 116.37(15) . . ?
C27 C26 N5 120.39(15) . . ?
C26 N4 C30 116.71(16) . . ?
N4 C30 C29 123.81(18) . . ?
N4 C30 H30 118.1 . . ?
C29 C30 H30 118.1 . . ?
C30 C29 C28 117.65(18) . . ?
C30 C29 H29 121.2 . . ?
C28 C29 H29 121.2 . . ?
C27 C28 C29 120.4(2) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C27 C26 118.22(18) . . ?
C28 C27 H27 120.9 . . ?
C26 C27 H27 120.9 . . ?
C26 N5 C2 121.65(13) . . ?
C26 N5 C21 121.41(13) . . ?
C2 N5 C21 116.90(13) . . ?

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
N2 S1 N1 C1 -0.56(14) . . . . ?
N1 S1 N2 C6 0.52(14) . . . . ?
S1 N1 C1 C2 178.82(15) . . . . ?
S1 N1 C1 C6 0.43(19) . . . . ?
N1 C1 C2 C3 -177.16(19) . . . . ?
C6 C1 C2 C3 1.1(3) . . . . ?
N1 C1 C2 N5 -0.6(3) . . . . ?
C6 C1 C2 N5 177.70(15) . . . . ?
N5 C2 C3 C4 -177.51(19) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C3 C4 C5 C7 -177.1(2) . . . . ?
C3 C4 C5 C6 1.9(3) . . . . ?
S1 N2 C6 C5 -178.98(15) . . . . ?
S1 N2 C6 C1 -0.32(19) . . . . ?
C4 C5 C6 N2 176.94(18) . . . . ?
C7 C5 C6 N2 -4.1(3) . . . . ?
C4 C5 C6 C1 -1.6(3) . . . . ?
C7 C5 C6 C1 177.39(16) . . . . ?
N1 C1 C6 N2 -0.1(2) . . . . ?
C2 C1 C6 N2 -178.58(15) . . . . ?
N1 C1 C6 C5 178.65(15) . . . . ?
C2 C1 C6 C5 0.1(3) . . . . ?
C4 C5 C7 C8 37(5) . . . . ?
C6 C5 C7 C8 -142(5) . . . . ?
C5 C7 C8 C9 50(10) . . . . ?
C7 C8 C9 C10A -121(7) . . . . ?
C7 C8 C9 C14 115(7) . . . . ?
C7 C8 C9 C10 -66(7) . . . . ?
C7 C8 C9 C14A 54(7) . . . . ?
C10A C9 C10 C11 -75.7(6) . . . . ?
C14 C9 C10 C11 -4.3(7) . . . . ?
C8 C9 C10 C11 176.9(4) . . . . ?
C14A C9 C10 C11 46.3(6) . . . . ?
C9 C10 C11 C12 2.1(9) . . . . ?
C10A C9 C14 C13 47.4(4) . . . . ?
C10 C9 C14 C13 4.0(5) . . . . ?
C8 C9 C14 C13 -177.3(3) . . . . ?
C14A C9 C14 C13 -72.7(4) . . . . ?
C12 C13 C14 C9 -1.4(6) . . . . ?
C14 C9 C10A C11A -45.8(5) . . . . ?
C10 C9 C10A C11A 76.7(5) . . . . ?
C8 C9 C10A C11A 179.5(4) . . . . ?
C14A C9 C10A C11A 4.7(6) . . . . ?
C9 C10A C11A C12 -2.0(8) . . . . ?
C12 C13A C14A C9 1.0(5) . . . . ?
C10A C9 C14A C13A -4.2(5) . . . . ?
C14 C9 C14A C13A 72.1(4) . . . . ?
C10 C9 C14A C13A -47.8(4) . . . . ?
C8 C9 C14A C13A -179.1(3) . . . . ?
C14 C13 C12 C11A -45.3(4) . . . . ?
C14 C13 C12 C13A 75.4(4) . . . . ?
C14 C13 C12 C11 -1.0(5) . . . . ?
C14 C13 C12 C15 -179.8(3) . . . . ?
C10A C11A C12 C13 47.5(5) . . . . ?
C10A C11A C12 C13A -1.3(6) . . . . ?
C10A C11A C12 C11 -74.4(5) . . . . ?
C10A C11A C12 C15 -178.4(4) . . . . ?
C14A C13A C12 C13 -72.5(4) . . . . ?
C14A C13A C12 C11A 1.7(5) . . . . ?
C14A C13A C12 C11 46.7(4) . . . . ?
C14A C13A C12 C15 178.8(3) . . . . ?
C10 C11 C12 C13 0.6(7) . . . . ?
C10 C11 C12 C11A 72.0(6) . . . . ?
C10 C11 C12 C13A -49.0(6) . . . . ?
C10 C11 C12 C15 179.5(4) . . . . ?
C13 C12 C15 C20 -16.1(10) . . . . ?
C11A C12 C15 C20 -138.8(10) . . . . ?
C13A C12 C15 C20 44.3(10) . . . . ?
C11 C12 C15 C20 165.1(10) . . . . ?
C13 C12 C15 C16A 138.1(8) . . . . ?
C11A C12 C15 C16A 15.4(9) . . . . ?
C13A C12 C15 C16A -161.5(8) . . . . ?
C11 C12 C15 C16A -40.7(9) . . . . ?
C13 C12 C15 C20A -37.0(6) . . . . ?
C11A C12 C15 C20A -159.6(6) . . . . ?
C13A C12 C15 C20A 23.4(6) . . . . ?
C11 C12 C15 C20A 144.2(6) . . . . ?
C13 C12 C15 C16 166.0(7) . . . . ?
C11A C12 C15 C16 43.3(8) . . . . ?
C13A C12 C15 C16 -133.6(7) . . . . ?
C11 C12 C15 C16 -12.8(8) . . . . ?
C20 C15 C16 C17 2.4(10) . . . . ?
C16A C15 C16 C17 -73.4(18) . . . . ?
C20A C15 C16 C17 21.5(10) . . . . ?
C12 C15 C16 C17 -179.8(6) . . . . ?
C15 C16 C17 C18 -1.0(12) . . . . ?
C16A C15 C20 C19 22.4(11) . . . . ?
C20A C15 C20 C19 -77(3) . . . . ?
C16 C15 C20 C19 -3.2(12) . . . . ?
C12 C15 C20 C19 179.0(7) . . . . ?
C18 C19 C20 C15 2.7(14) . . . . ?
C20 C15 C16A C17A -25.9(9) . . . . ?
C20A C15 C16A C17A -6.2(9) . . . . ?
C16 C15 C16A C17A 90(2) . . . . ?
C12 C15 C16A C17A 178.4(5) . . . . ?
C15 C16A C17A C18 1.9(10) . . . . ?
C18 C19A C20A C15 -1.5(10) . . . . ?
C20 C15 C20A C19A 95(3) . . . . ?
C16A C15 C20A C19A 5.9(9) . . . . ?
C16 C15 C20A C19A -20.8(9) . . . . ?
C12 C15 C20A C19A -178.6(5) . . . . ?
C16A C17A C18 C19A 3.1(10) . . . . ?
C16A C17A C18 C19 24.6(10) . . . . ?
C16A C17A C18 C17 -87(3) . . . . ?
C20A C19A C18 C17A -3.3(9) . . . . ?
C20A C19A C18 C19 -84(3) . . . . ?
C20A C19A C18 C17 23.1(9) . . . . ?
C20 C19 C18 C17A -26.8(12) . . . . ?
C20 C19 C18 C19A 82(3) . . . . ?
C20 C19 C18 C17 -1.4(13) . . . . ?
C16 C17 C18 C17A 81(3) . . . . ?
C16 C17 C18 C19A -21.5(11) . . . . ?
C16 C17 C18 C19 0.6(12) . . . . ?
N3 C21 C22 C23 -0.3(3) . . . . ?
N5 C21 C22 C23 178.21(18) . . . . ?
C21 C22 C23 C24 0.5(3) . . . . ?
C22 C23 C24 C25 -0.3(3) . . . . ?
C23 C24 C25 N3 0.0(3) . . . . ?
C22 C21 N3 C25 0.0(3) . . . . ?
N5 C21 N3 C25 -178.62(16) . . . . ?
C24 C25 N3 C21 0.2(3) . . . . ?
C27 C26 N4 C30 0.1(3) . . . . ?
N5 C26 N4 C30 179.38(15) . . . . ?
C26 N4 C30 C29 -0.3(3) . . . . ?
N4 C30 C29 C28 0.3(3) . . . . ?
C30 C29 C28 C27 -0.3(3) . . . . ?
C29 C28 C27 C26 0.2(3) . . . . ?
N4 C26 C27 C28 -0.1(3) . . . . ?
N5 C26 C27 C28 -179.31(18) . . . . ?
N4 C26 N5 C2 14.0(2) . . . . ?
C27 C26 N5 C2 -166.68(17) . . . . ?
N4 C26 N5 C21 -168.41(16) . . . . ?
C27 C26 N5 C21 10.9(3) . . . . ?
C3 C2 N5 C26 -121.4(2) . . . . ?
C1 C2 N5 C26 62.2(2) . . . . ?
C3 C2 N5 C21 60.9(2) . . . . ?
C1 C2 N5 C21 -115.49(19) . . . . ?
N3 C21 N5 C26 -114.06(19) . . . . ?
C22 C21 N5 C26 67.3(2) . . . . ?
N3 C21 N5 C2 63.6(2) . . . . ?
C22 C21 N5 C2 -115.03(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.041
_database_code_depnum_ccdc_archive 'CCDC 1020099'
