# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_z

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H33 N5 O2 S'
_chemical_formula_weight         551.69

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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9100(3)
_cell_length_b                   12.6331(4)
_cell_length_c                   13.0734(4)
_cell_angle_alpha                90.2300(10)
_cell_angle_beta                 111.2170(10)
_cell_angle_gamma                111.6420(10)
_cell_volume                     1400.25(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9507
_exptl_absorpt_correction_T_max  0.9802
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16531
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4904
_reflns_number_gt                3667
_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)+(0.0480P)²+0.4917P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4904
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1145
_refine_ls_wR_factor_gt          0.0982
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
S1 S 0.13062(7) 0.83252(5) 0.39835(5) 0.05252(18) Uani 1 1 d . . .
N1 N 0.1829(2) -0.28141(13) -0.10145(14) 0.0456(4) Uani 1 1 d . . .
N2 N 0.32980(19) 0.20709(13) 0.16050(13) 0.0409(4) Uani 1 1 d . . .
N3 N 0.2824(2) 0.40023(13) 0.23350(13) 0.0421(4) Uani 1 1 d . . .
N4 N 0.31039(19) 0.65983(13) 0.38417(14) 0.0433(4) Uani 1 1 d . . .
N5 N 0.3026(2) 1.03662(14) 0.53124(15) 0.0496(4) Uani 1 1 d . . .
O1 O 0.2189(2) -0.22754(14) -0.25765(13) 0.0716(5) Uani 1 1 d . . .
O2 O 0.1597(2) -0.33556(12) 0.05821(14) 0.0661(5) Uani 1 1 d . . .
C1 C 0.2778(3) -0.6283(2) -0.1880(2) 0.0782(8) Uani 1 1 d . . .
H1A H 0.2208 -0.7073 -0.2236 0.117 Uiso 1 1 calc R . .
H1B H 0.3428 -0.6249 -0.1119 0.117 Uiso 1 1 calc R . .
H1C H 0.3431 -0.5866 -0.2258 0.117 Uiso 1 1 calc R . .
C2 C 0.1638(3) -0.57548(18) -0.1923(2) 0.0605(6) Uani 1 1 d . . .
H2A H 0.0962 -0.6197 -0.1561 0.073 Uiso 1 1 calc R . .
H2B H 0.0975 -0.5806 -0.2694 0.073 Uiso 1 1 calc R . .
C3 C 0.2423(3) -0.45012(17) -0.13733(19) 0.0508(5) Uani 1 1 d . . .
H3A H 0.3038 -0.4443 -0.0589 0.061 Uiso 1 1 calc R . .
H3B H 0.3132 -0.4053 -0.1710 0.061 Uiso 1 1 calc R . .
C4 C 0.1191(3) -0.40317(17) -0.15080(19) 0.0537(6) Uani 1 1 d . . .
H4A H 0.0568 -0.4116 -0.2295 0.064 Uiso 1 1 calc R . .
H4B H 0.0490 -0.4491 -0.1170 0.064 Uiso 1 1 calc R . .
C5 C 0.2278(3) -0.19847(18) -0.16574(17) 0.0472(5) Uani 1 1 d . . .
C6 C 0.2820(2) -0.07662(16) -0.11893(16) 0.0406(5) Uani 1 1 d . . .
C7 C 0.3347(3) 0.00875(18) -0.17625(17) 0.0475(5) Uani 1 1 d . . .
H7A H 0.3366 -0.0100 -0.2445 0.057 Uiso 1 1 calc R . .
C8 C 0.3858(3) 0.12441(18) -0.13210(18) 0.0490(5) Uani 1 1 d . . .
H8A H 0.4262 0.1824 -0.1696 0.059 Uiso 1 1 calc R . .
C9 C 0.3771(2) 0.15293(17) -0.03444(17) 0.0440(5) Uani 1 1 d . . .
H9A H 0.4098 0.2301 -0.0071 0.053 Uiso 1 1 calc R . .
C10 C 0.3193(2) 0.06727(16) 0.02553(15) 0.0368(4) Uani 1 1 d . . .
C11 C 0.3080(2) 0.09348(16) 0.12839(16) 0.0404(5) Uani 1 1 d . . .
C12 C 0.2789(3) 0.00695(17) 0.19100(18) 0.0516(6) Uani 1 1 d . . .
H12A H 0.2818 0.0245 0.2611 0.062 Uiso 1 1 calc R . .
C13 C 0.2452(3) -0.10687(17) 0.15158(18) 0.0510(5) Uani 1 1 d . . .
H13A H 0.2267 -0.1634 0.1960 0.061 Uiso 1 1 calc R . .
C14 C 0.2389(2) -0.13614(16) 0.04872(16) 0.0409(5) Uani 1 1 d . . .
C15 C 0.2779(2) -0.04932(16) -0.01543(15) 0.0366(4) Uani 1 1 d . . .
C16 C 0.1928(2) -0.25728(17) 0.00587(18) 0.0459(5) Uani 1 1 d . . .
C17 C 0.2023(2) 0.24063(17) 0.09004(17) 0.0452(5) Uani 1 1 d . . .
H17A H 0.1069 0.1989 0.1024 0.054 Uiso 1 1 calc R . .
H17B H 0.1804 0.2205 0.0124 0.054 Uiso 1 1 calc R . .
C18 C 0.2496(3) 0.36864(17) 0.11700(16) 0.0456(5) Uani 1 1 d . . .
H18A H 0.3428 0.4104 0.1021 0.055 Uiso 1 1 calc R . .
H18B H 0.1653 0.3898 0.0702 0.055 Uiso 1 1 calc R . .
C19 C 0.4098(3) 0.36780(17) 0.30266(17) 0.0470(5) Uani 1 1 d . . .
H19A H 0.4331 0.3889 0.3804 0.056 Uiso 1 1 calc R . .
H19B H 0.5042 0.4095 0.2891 0.056 Uiso 1 1 calc R . .
C20 C 0.3642(3) 0.23979(17) 0.27735(16) 0.0462(5) Uani 1 1 d . . .
H20A H 0.4497 0.2198 0.3241 0.055 Uiso 1 1 calc R . .
H20B H 0.2720 0.1979 0.2933 0.055 Uiso 1 1 calc R . .
C21 C 0.3169(3) 0.52184(16) 0.26092(18) 0.0464(5) Uani 1 1 d . . .
H21A H 0.2565 0.5464 0.1963 0.056 Uiso 1 1 calc R . .
H21B H 0.4278 0.5665 0.2779 0.056 Uiso 1 1 calc R . .
C22 C 0.2796(2) 0.54814(16) 0.35818(16) 0.0393(5) Uani 1 1 d . . .
C23 C 0.2751(2) 0.68914(17) 0.46712(17) 0.0448(5) Uani 1 1 d . . .
C24 C 0.2108(2) 0.60997(19) 0.52688(18) 0.0498(5) Uani 1 1 d . . .
H24A H 0.1889 0.6333 0.5845 0.060 Uiso 1 1 calc R . .
C25 C 0.1801(3) 0.49605(19) 0.49916(18) 0.0499(5) Uani 1 1 d . . .
H25A H 0.1370 0.4410 0.5380 0.060 Uiso 1 1 calc R . .
C26 C 0.2138(2) 0.46402(17) 0.41301(17) 0.0440(5) Uani 1 1 d . . .
H26A H 0.1924 0.3872 0.3924 0.053 Uiso 1 1 calc R . .
C27 C 0.3045(2) 0.81415(18) 0.49048(19) 0.0528(6) Uani 1 1 d . . .
H27A H 0.3962 0.8629 0.4770 0.063 Uiso 1 1 calc R . .
H27B H 0.3230 0.8349 0.5673 0.063 Uiso 1 1 calc R . .
C28 C 0.1694(2) 0.97581(17) 0.44469(18) 0.0437(5) Uani 1 1 d . . .
C29 C 0.0567(3) 1.01896(19) 0.3886(2) 0.0543(6) Uani 1 1 d . . .
H29A H -0.0330 0.9744 0.3270 0.065 Uiso 1 1 calc R . .
C30 C 0.0811(3) 1.1281(2) 0.4261(2) 0.0627(7) Uani 1 1 d . . .
H30A H 0.0074 1.1590 0.3912 0.075 Uiso 1 1 calc R . .
C31 C 0.2170(3) 1.19180(19) 0.5167(2) 0.0623(7) Uani 1 1 d . . .
H31A H 0.2357 1.2660 0.5445 0.075 Uiso 1 1 calc R . .
C32 C 0.3238(3) 1.14407(18) 0.5649(2) 0.0571(6) Uani 1 1 d . . .
H32A H 0.4166 1.1887 0.6244 0.069 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 C28 1.761(2) . ?
S1 C27 1.808(2) . ?
N1 C5 1.391(3) . ?
N1 C16 1.395(3) . ?
N1 C4 1.470(2) . ?
N2 C11 1.408(2) . ?
N2 C20 1.461(2) . ?
N2 C17 1.477(2) . ?
N3 C18 1.458(2) . ?
N3 C21 1.458(2) . ?
N3 C19 1.462(2) . ?
N4 C23 1.343(2) . ?
N4 C22 1.343(2) . ?
N5 C28 1.333(3) . ?
N5 C32 1.341(3) . ?
O1 C5 1.218(2) . ?
O2 C16 1.217(2) . ?
C1 C2 1.495(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.519(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.502(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.476(3) . ?
C6 C7 1.368(3) . ?
C6 C15 1.414(3) . ?
C7 C8 1.400(3) . ?
C7 H7A 0.9300 . ?
C8 C9 1.366(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.410(3) . ?
C9 H9A 0.9300 . ?
C10 C15 1.419(2) . ?
C10 C11 1.436(3) . ?
C11 C12 1.376(3) . ?
C12 C13 1.400(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.366(3) . ?
C13 H13A 0.9300 . ?
C14 C15 1.409(3) . ?
C14 C16 1.469(3) . ?
C17 C18 1.509(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.509(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.513(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C26 1.379(3) . ?
C23 C24 1.383(3) . ?
C23 C27 1.505(3) . ?
C24 C25 1.374(3) . ?
C24 H24A 0.9300 . ?
C25 C26 1.382(3) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.393(3) . ?
C29 C30 1.365(3) . ?
C29 H29A 0.9300 . ?
C30 C31 1.379(4) . ?
C30 H30A 0.9300 . ?
C31 C32 1.369(3) . ?
C31 H31A 0.9300 . ?
C32 H32A 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
C28 S1 C27 102.68(10) . . ?
C5 N1 C16 124.70(16) . . ?
C5 N1 C4 117.53(17) . . ?
C16 N1 C4 117.76(18) . . ?
C11 N2 C20 116.37(15) . . ?
C11 N2 C17 114.19(15) . . ?
C20 N2 C17 109.27(14) . . ?
C18 N3 C21 111.97(16) . . ?
C18 N3 C19 108.79(14) . . ?
C21 N3 C19 112.60(16) . . ?
C23 N4 C22 117.82(18) . . ?
C28 N5 C32 116.40(19) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 C3 113.7(2) . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
C3 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C4 C3 C2 109.81(18) . . ?
C4 C3 H3A 109.7 . . ?
C2 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
N1 C4 C3 114.20(17) . . ?
N1 C4 H4A 108.7 . . ?
C3 C4 H4A 108.7 . . ?
N1 C4 H4B 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
O1 C5 N1 120.14(18) . . ?
O1 C5 C6 122.4(2) . . ?
N1 C5 C6 117.41(18) . . ?
C7 C6 C15 120.63(18) . . ?
C7 C6 C5 119.83(18) . . ?
C15 C6 C5 119.54(18) . . ?
C6 C7 C8 119.91(19) . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C9 C8 C7 120.63(19) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
C8 C9 C10 121.13(18) . . ?
C8 C9 H9A 119.4 . . ?
C10 C9 H9A 119.4 . . ?
C9 C10 C15 118.09(17) . . ?
C9 C10 C11 122.91(17) . . ?
C15 C10 C11 118.93(17) . . ?
C12 C11 N2 123.55(17) . . ?
C12 C11 C10 118.37(16) . . ?
N2 C11 C10 118.08(17) . . ?
C11 C12 C13 121.51(19) . . ?
C11 C12 H12A 119.2 . . ?
C13 C12 H12A 119.2 . . ?
C14 C13 C12 120.95(19) . . ?
C14 C13 H13A 119.5 . . ?
C12 C13 H13A 119.5 . . ?
C13 C14 C15 119.57(17) . . ?
C13 C14 C16 120.08(18) . . ?
C15 C14 C16 120.35(18) . . ?
C14 C15 C6 120.52(17) . . ?
C14 C15 C10 120.06(17) . . ?
C6 C15 C10 119.38(17) . . ?
O2 C16 N1 119.88(18) . . ?
O2 C16 C14 123.12(19) . . ?
N1 C16 C14 116.97(18) . . ?
N2 C17 C18 110.25(16) . . ?
N2 C17 H17A 109.6 . . ?
C18 C17 H17A 109.6 . . ?
N2 C17 H17B 109.6 . . ?
C18 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
N3 C18 C17 110.25(17) . . ?
N3 C18 H18A 109.6 . . ?
C17 C18 H18A 109.6 . . ?
N3 C18 H18B 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
N3 C19 C20 110.75(16) . . ?
N3 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
N2 C20 C19 110.00(17) . . ?
N2 C20 H20A 109.7 . . ?
C19 C20 H20A 109.7 . . ?
N2 C20 H20B 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
N3 C21 C22 113.80(16) . . ?
N3 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
N3 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
N4 C22 C26 122.57(18) . . ?
N4 C22 C21 114.43(17) . . ?
C26 C22 C21 122.95(16) . . ?
N4 C23 C24 122.95(18) . . ?
N4 C23 C27 116.3(2) . . ?
C24 C23 C27 120.74(19) . . ?
C25 C24 C23 118.45(19) . . ?
C25 C24 H24A 120.8 . . ?
C23 C24 H24A 120.8 . . ?
C24 C25 C26 119.4(2) . . ?
C24 C25 H25A 120.3 . . ?
C26 C25 H25A 120.3 . . ?
C22 C26 C25 118.78(18) . . ?
C22 C26 H26A 120.6 . . ?
C25 C26 H26A 120.6 . . ?
C23 C27 S1 107.11(14) . . ?
C23 C27 H27A 110.3 . . ?
S1 C27 H27A 110.3 . . ?
C23 C27 H27B 110.3 . . ?
S1 C27 H27B 110.3 . . ?
H27A C27 H27B 108.5 . . ?
N5 C28 C29 123.54(19) . . ?
N5 C28 S1 118.97(15) . . ?
C29 C28 S1 117.48(17) . . ?
C30 C29 C28 118.5(2) . . ?
C30 C29 H29A 120.8 . . ?
C28 C29 H29A 120.8 . . ?
C29 C30 C31 118.9(2) . . ?
C29 C30 H30A 120.6 . . ?
C31 C30 H30A 120.6 . . ?
C32 C31 C30 118.9(2) . . ?
C32 C31 H31A 120.6 . . ?
C30 C31 H31A 120.6 . . ?
N5 C32 C31 123.8(2) . . ?
N5 C32 H32A 118.1 . . ?
C31 C32 H32A 118.1 . . ?

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 177.2(2) . . . . ?
C5 N1 C4 C3 85.4(2) . . . . ?
C16 N1 C4 C3 -95.2(2) . . . . ?
C2 C3 C4 N1 -179.30(19) . . . . ?
C16 N1 C5 O1 178.1(2) . . . . ?
C4 N1 C5 O1 -2.6(3) . . . . ?
C16 N1 C5 C6 -3.2(3) . . . . ?
C4 N1 C5 C6 176.07(17) . . . . ?
O1 C5 C6 C7 -4.5(3) . . . . ?
N1 C5 C6 C7 176.84(18) . . . . ?
O1 C5 C6 C15 175.06(19) . . . . ?
N1 C5 C6 C15 -3.6(3) . . . . ?
C15 C6 C7 C8 0.3(3) . . . . ?
C5 C6 C7 C8 179.85(18) . . . . ?
C6 C7 C8 C9 -3.0(3) . . . . ?
C7 C8 C9 C10 1.2(3) . . . . ?
C8 C9 C10 C15 3.2(3) . . . . ?
C8 C9 C10 C11 -179.96(19) . . . . ?
C20 N2 C11 C12 16.6(3) . . . . ?
C17 N2 C11 C12 -112.2(2) . . . . ?
C20 N2 C11 C10 -162.42(17) . . . . ?
C17 N2 C11 C10 68.8(2) . . . . ?
C9 C10 C11 C12 -167.84(19) . . . . ?
C15 C10 C11 C12 9.0(3) . . . . ?
C9 C10 C11 N2 11.2(3) . . . . ?
C15 C10 C11 N2 -171.96(16) . . . . ?
N2 C11 C12 C13 174.6(2) . . . . ?
C10 C11 C12 C13 -6.4(3) . . . . ?
C11 C12 C13 C14 -0.4(4) . . . . ?
C12 C13 C14 C15 4.5(3) . . . . ?
C12 C13 C14 C16 -175.9(2) . . . . ?
C13 C14 C15 C6 175.91(19) . . . . ?
C16 C14 C15 C6 -3.7(3) . . . . ?
C13 C14 C15 C10 -1.7(3) . . . . ?
C16 C14 C15 C10 178.75(17) . . . . ?
C7 C6 C15 C14 -173.54(18) . . . . ?
C5 C6 C15 C14 6.9(3) . . . . ?
C7 C6 C15 C10 4.1(3) . . . . ?
C5 C6 C15 C10 -175.48(17) . . . . ?
C9 C10 C15 C14 171.91(17) . . . . ?
C11 C10 C15 C14 -5.1(3) . . . . ?
C9 C10 C15 C6 -5.7(3) . . . . ?
C11 C10 C15 C6 177.29(17) . . . . ?
C5 N1 C16 O2 -175.5(2) . . . . ?
C4 N1 C16 O2 5.2(3) . . . . ?
C5 N1 C16 C14 6.4(3) . . . . ?
C4 N1 C16 C14 -172.91(17) . . . . ?
C13 C14 C16 O2 -0.5(3) . . . . ?
C15 C14 C16 O2 179.1(2) . . . . ?
C13 C14 C16 N1 177.58(19) . . . . ?
C15 C14 C16 N1 -2.8(3) . . . . ?
C11 N2 C17 C18 -169.57(16) . . . . ?
C20 N2 C17 C18 58.1(2) . . . . ?
C21 N3 C18 C17 -175.59(16) . . . . ?
C19 N3 C18 C17 59.3(2) . . . . ?
N2 C17 C18 N3 -59.4(2) . . . . ?
C18 N3 C19 C20 -59.5(2) . . . . ?
C21 N3 C19 C20 175.76(16) . . . . ?
C11 N2 C20 C19 170.99(16) . . . . ?
C17 N2 C20 C19 -57.9(2) . . . . ?
N3 C19 C20 N2 59.5(2) . . . . ?
C18 N3 C21 C22 153.84(17) . . . . ?
C19 N3 C21 C22 -83.2(2) . . . . ?
C23 N4 C22 C26 0.1(3) . . . . ?
C23 N4 C22 C21 177.68(17) . . . . ?
N3 C21 C22 N4 -179.83(17) . . . . ?
N3 C21 C22 C26 -2.3(3) . . . . ?
C22 N4 C23 C24 0.8(3) . . . . ?
C22 N4 C23 C27 -177.37(17) . . . . ?
N4 C23 C24 C25 -0.8(3) . . . . ?
C27 C23 C24 C25 177.27(18) . . . . ?
C23 C24 C25 C26 -0.1(3) . . . . ?
N4 C22 C26 C25 -1.0(3) . . . . ?
C21 C22 C26 C25 -178.30(19) . . . . ?
C24 C25 C26 C22 0.9(3) . . . . ?
N4 C23 C27 S1 86.03(19) . . . . ?
C24 C23 C27 S1 -92.1(2) . . . . ?
C28 S1 C27 C23 173.25(15) . . . . ?
C32 N5 C28 C29 1.1(3) . . . . ?
C32 N5 C28 S1 -178.18(15) . . . . ?
C27 S1 C28 N5 -1.64(19) . . . . ?
C27 S1 C28 C29 179.01(17) . . . . ?
N5 C28 C29 C30 -2.1(3) . . . . ?
S1 C28 C29 C30 177.18(17) . . . . ?
C28 C29 C30 C31 1.0(3) . . . . ?
C29 C30 C31 C32 0.9(3) . . . . ?
C28 N5 C32 C31 1.0(3) . . . . ?
C30 C31 C32 N5 -2.0(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.042
_database_code_depnum_ccdc_archive 'CCDC 1011046'
