# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1010288'
_audit_update_record             
;
2014-06-25 deposited with the CCDC.
2015-06-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H26 N4 O2'
_chemical_formula_sum            'C30 H26 N4 O2'
_chemical_formula_weight         474.55

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   8.1907(16)
_cell_length_b                   9.4346(19)
_cell_length_c                   32.024(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.32(3)
_cell_angle_gamma                90.00
_cell_volume                     2470.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15092
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      25.00

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Mar345 dtb'
_diffrn_measurement_method       'image-plate detector - phi oscillation'
_diffrn_detector_area_resol_mean 0.71
_diffrn_standards_number         .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            15092
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4212
_reflns_number_gt                3069
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'MAR345 dtb Program Manual(1.24-4, 2013)'
_computing_cell_refinement       'Automar software package (1.24-4, 2013)'
_computing_data_reduction        'Automar software package (1.24-4, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'PLATON (Spek, 2000)'

_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)+(0.0557P)²+1.8967P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0064(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4212
_refine_ls_number_parameters     366
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0756
_refine_ls_wR_factor_ref         0.1663
_refine_ls_wR_factor_gt          0.1460
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
O1 O 0.1959(3) 0.4539(2) 0.08117(7) 0.0627(6) Uani 1 1 d . . .
O2 O 0.4208(3) 0.2342(3) -0.03428(7) 0.0755(7) Uani 1 1 d . . .
N2 N 0.3427(3) 0.1036(3) 0.17842(7) 0.0521(6) Uani 1 1 d . . .
N4 N 0.6368(3) 0.4016(3) 0.09755(8) 0.0601(7) Uani 1 1 d . . .
N1 N 0.2554(3) 0.3055(3) 0.13715(7) 0.0513(6) Uani 1 1 d . . .
N3 N 0.3345(3) 0.2144(3) 0.03270(7) 0.0532(6) Uani 1 1 d . . .
C2 C 0.3408(4) 0.1756(3) 0.14378(9) 0.0468(7) Uani 1 1 d . . .
C7 C 0.3887(3) 0.2558(3) 0.07511(9) 0.0457(7) Uani 1 1 d . . .
C10 C 0.5446(3) 0.3381(3) 0.06745(9) 0.0460(7) Uani 1 1 d . . .
C6 C 0.4171(3) 0.1390(3) 0.10670(8) 0.0444(7) Uani 1 1 d . . .
C5 C 0.4974(4) 0.0137(3) 0.10509(9) 0.0504(7) Uani 1 1 d . . .
H5 H 0.5491 -0.0135 0.0813 0.061 Uiso 1 1 calc R . .
C1 C 0.2671(4) 0.3528(3) 0.09702(9) 0.0480(7) Uani 1 1 d . . .
C4 C 0.5000(4) -0.0745(3) 0.14091(9) 0.0503(7) Uani 1 1 d . . .
C8 C 0.4394(4) 0.2568(3) 0.00334(10) 0.0543(8) Uani 1 1 d . . .
C3 C 0.4243(4) -0.0246(3) 0.17677(9) 0.0510(7) Uani 1 1 d . . .
C9 C 0.5728(4) 0.3349(3) 0.02584(9) 0.0527(8) Uani 1 1 d . . .
C11 C 0.7677(4) 0.4682(4) 0.08354(12) 0.0671(9) Uani 1 1 d . . .
H11 H 0.8366 0.5147 0.1031 0.081 Uiso 1 1 calc R . .
C24 C 0.4282(4) -0.1117(4) 0.21256(10) 0.0640(9) Uani 1 1 d . . .
H24 H 0.3811 -0.0799 0.2366 0.077 Uiso 1 1 calc R . .
C16 C 0.1772(4) -0.0849(4) 0.05093(13) 0.0731(10) Uani 1 1 d . . .
H16 H 0.2560 -0.1087 0.0324 0.088 Uiso 1 1 calc R . .
C21 C 0.5713(4) -0.2107(3) 0.14159(11) 0.0655(9) Uani 1 1 d . . .
H21 H 0.6191 -0.2446 0.1179 0.079 Uiso 1 1 calc R . .
C20 C -0.0090(4) 0.0804(4) 0.07676(12) 0.0694(10) Uani 1 1 d . . .
H20 H -0.0578 0.1695 0.0759 0.083 Uiso 1 1 calc R . .
C14 C 0.1690(5) 0.1614(4) 0.02056(12) 0.0662(9) Uani 1 1 d . . .
H14A H 0.179(5) 0.119(4) -0.0098(13) 0.099 Uiso 1 1 d . . .
H14B H 0.089(5) 0.247(4) 0.0190(12) 0.099 Uiso 1 1 d . . .
C26 C 0.0056(5) 0.2982(4) 0.17699(12) 0.0656(10) Uani 1 1 d . . .
H26A H -0.061(5) 0.274(4) 0.1522(13) 0.098 Uiso 1 1 d . . .
H26B H 0.052(5) 0.201(5) 0.1920(12) 0.098 Uiso 1 1 d . . .
C25 C 0.1569(4) 0.3803(4) 0.16753(11) 0.0605(9) Uani 1 1 d . . .
H25A H 0.129(4) 0.480(4) 0.1524(11) 0.091 Uiso 1 1 d . . .
C15 C 0.1111(4) 0.0495(3) 0.04973(11) 0.0574(8) Uani 1 1 d . . .
C12 C 0.8077(4) 0.4729(4) 0.04254(13) 0.0725(10) Uani 1 1 d . . .
H12 H 0.9005 0.5217 0.0353 0.087 Uiso 1 1 calc R . .
C23 C 0.5000(5) -0.2421(4) 0.21243(12) 0.0738(10) Uani 1 1 d . . .
H23 H 0.5021 -0.2978 0.2364 0.089 Uiso 1 1 calc R . .
C13 C 0.7107(4) 0.4054(4) 0.01224(12) 0.0671(10) Uani 1 1 d . . .
H13 H 0.7351 0.4064 -0.0158 0.080 Uiso 1 1 calc R . .
C22 C 0.5709(5) -0.2930(4) 0.17650(12) 0.0744(10) Uani 1 1 d . . .
H22 H 0.6175 -0.3829 0.1765 0.089 Uiso 1 1 calc R . .
C30 C 0.2570(6) 0.4228(5) 0.20577(15) 0.0884(13) Uani 1 1 d . . .
H30A H 0.342(6) 0.487(5) 0.1963(15) 0.133 Uiso 1 1 d . . .
H30B H 0.283(6) 0.325(5) 0.2191(15) 0.133 Uiso 1 1 d . . .
C27 C -0.0964(6) 0.3809(5) 0.20774(15) 0.0891(13) Uani 1 1 d . . .
H27A H -0.107(6) 0.500(6) 0.1995(15) 0.134 Uiso 1 1 d . . .
H27B H -0.195(6) 0.321(5) 0.2163(15) 0.134 Uiso 1 1 d . . .
C18 C 0.0130(6) -0.1500(5) 0.10631(15) 0.0960(14) Uani 1 1 d . . .
H18 H -0.0179 -0.2163 0.1259 0.115 Uiso 1 1 calc R . .
C17 C 0.1291(6) -0.1843(4) 0.07899(15) 0.0906(13) Uani 1 1 d . . .
H17 H 0.1751 -0.2745 0.0794 0.109 Uiso 1 1 calc R . .
C28 C 0.0039(7) 0.4231(7) 0.24640(18) 0.1086(18) Uani 1 1 d . . .
H28A H -0.064(7) 0.494(6) 0.2649(18) 0.163 Uiso 1 1 d . . .
H28B H 0.048(10) 0.334(8) 0.262(2) 0.23(4) Uiso 1 1 d . . .
C19 C -0.0576(5) -0.0190(5) 0.10498(15) 0.0921(13) Uani 1 1 d . . .
H19 H -0.1385 0.0032 0.1231 0.111 Uiso 1 1 calc R . .
C29 C 0.1545(7) 0.5089(6) 0.23564(17) 0.1006(16) Uani 1 1 d . . .
H29A H 0.115(7) 0.595(6) 0.2186(17) 0.151 Uiso 1 1 d . . .
H29B H 0.228(7) 0.527(6) 0.2619(17) 0.151 Uiso 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
O1 C1 1.214(3) . ?
O2 C8 1.224(4) . ?
N2 C2 1.300(3) . ?
N2 C3 1.385(4) . ?
N4 C10 1.332(4) . ?
N4 C11 1.342(4) . ?
N1 C1 1.369(4) . ?
N1 C2 1.421(4) . ?
N1 C25 1.479(4) . ?
N3 C8 1.369(4) . ?
N3 C7 1.458(4) . ?
N3 C14 1.475(4) . ?
C2 C6 1.417(4) . ?
C7 C6 1.505(4) . ?
C7 C10 1.526(4) . ?
C7 C1 1.550(4) . ?
C10 C9 1.366(4) . ?
C6 C5 1.356(4) . ?
C5 C4 1.416(4) . ?
C5 H5 0.9300 . ?
C4 C21 1.411(4) . ?
C4 C3 1.417(4) . ?
C8 C9 1.471(5) . ?
C3 C24 1.409(4) . ?
C9 C13 1.402(4) . ?
C11 C12 1.372(5) . ?
C11 H11 0.9300 . ?
C24 C23 1.363(5) . ?
C24 H24 0.9300 . ?
C16 C17 1.373(5) . ?
C16 C15 1.379(5) . ?
C16 H16 0.9300 . ?
C21 C22 1.362(5) . ?
C21 H21 0.9300 . ?
C20 C19 1.377(5) . ?
C20 C15 1.379(5) . ?
C20 H20 0.9300 . ?
C14 C15 1.504(5) . ?
C14 H14A 1.06(4) . ?
C14 H14B 1.04(4) . ?
C26 C25 1.507(5) . ?
C26 C27 1.540(5) . ?
C26 H26A 0.97(4) . ?
C26 H26B 1.09(4) . ?
C25 C30 1.489(6) . ?
C25 H25A 1.07(4) . ?
C12 C13 1.374(5) . ?
C12 H12 0.9300 . ?
C23 C22 1.403(5) . ?
C23 H23 0.9300 . ?
C13 H13 0.9300 . ?
C22 H22 0.9300 . ?
C30 C29 1.540(6) . ?
C30 H30A 0.99(5) . ?
C30 H30B 1.03(5) . ?
C27 C28 1.500(7) . ?
C27 H27A 1.16(5) . ?
C27 H27B 1.03(5) . ?
C18 C19 1.365(6) . ?
C18 C17 1.367(6) . ?
C18 H18 0.9300 . ?
C17 H17 0.9300 . ?
C28 C29 1.532(7) . ?
C28 H28A 1.07(6) . ?
C28 H28B 1.03(8) . ?
C19 H19 0.9300 . ?
C29 H29A 1.02(6) . ?
C29 H29B 1.02(6) . ?

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 N2 C3 114.0(2) . . ?
C10 N4 C11 113.5(3) . . ?
C1 N1 C2 111.2(2) . . ?
C1 N1 C25 122.2(3) . . ?
C2 N1 C25 126.6(2) . . ?
C8 N3 C7 113.1(3) . . ?
C8 N3 C14 121.4(3) . . ?
C7 N3 C14 124.2(3) . . ?
N2 C2 C6 127.1(3) . . ?
N2 C2 N1 124.1(3) . . ?
C6 C2 N1 108.8(2) . . ?
N3 C7 C6 117.2(2) . . ?
N3 C7 C10 101.5(2) . . ?
C6 C7 C10 112.5(2) . . ?
N3 C7 C1 114.2(2) . . ?
C6 C7 C1 101.9(2) . . ?
C10 C7 C1 109.8(2) . . ?
N4 C10 C9 126.6(3) . . ?
N4 C10 C7 123.8(3) . . ?
C9 C10 C7 109.6(3) . . ?
C5 C6 C2 118.9(3) . . ?
C5 C6 C7 132.1(3) . . ?
C2 C6 C7 109.1(2) . . ?
C6 C5 C4 117.8(3) . . ?
C6 C5 H5 121.1 . . ?
C4 C5 H5 121.1 . . ?
O1 C1 N1 126.2(3) . . ?
O1 C1 C7 125.5(3) . . ?
N1 C1 C7 108.3(2) . . ?
C21 C4 C3 119.3(3) . . ?
C21 C4 C5 122.3(3) . . ?
C3 C4 C5 118.4(3) . . ?
O2 C8 N3 125.3(3) . . ?
O2 C8 C9 128.0(3) . . ?
N3 C8 C9 106.7(3) . . ?
N2 C3 C24 117.8(3) . . ?
N2 C3 C4 123.8(3) . . ?
C24 C3 C4 118.4(3) . . ?
C10 C9 C13 118.5(3) . . ?
C10 C9 C8 109.1(3) . . ?
C13 C9 C8 132.4(3) . . ?
N4 C11 C12 125.1(4) . . ?
N4 C11 H11 117.5 . . ?
C12 C11 H11 117.5 . . ?
C23 C24 C3 120.9(3) . . ?
C23 C24 H24 119.6 . . ?
C3 C24 H24 119.6 . . ?
C17 C16 C15 121.3(4) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C22 C21 C4 120.8(3) . . ?
C22 C21 H21 119.6 . . ?
C4 C21 H21 119.6 . . ?
C19 C20 C15 120.8(4) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
N3 C14 C15 113.1(3) . . ?
N3 C14 H14A 105(2) . . ?
C15 C14 H14A 110(2) . . ?
N3 C14 H14B 109(2) . . ?
C15 C14 H14B 111(2) . . ?
H14A C14 H14B 109(3) . . ?
C25 C26 C27 110.5(3) . . ?
C25 C26 H26A 113(2) . . ?
C27 C26 H26A 110(2) . . ?
C25 C26 H26B 105(2) . . ?
C27 C26 H26B 109(2) . . ?
H26A C26 H26B 109(3) . . ?
N1 C25 C30 112.0(3) . . ?
N1 C25 C26 111.9(3) . . ?
C30 C25 C26 113.2(3) . . ?
N1 C25 H25A 103.2(19) . . ?
C30 C25 H25A 103(2) . . ?
C26 C25 H25A 113(2) . . ?
C20 C15 C16 118.1(3) . . ?
C20 C15 C14 120.3(3) . . ?
C16 C15 C14 121.7(3) . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C12 C13 C9 116.4(3) . . ?
C12 C13 H13 121.8 . . ?
C9 C13 H13 121.8 . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C25 C30 C29 111.0(4) . . ?
C25 C30 H30A 106(3) . . ?
C29 C30 H30A 107(3) . . ?
C25 C30 H30B 101(3) . . ?
C29 C30 H30B 109(3) . . ?
H30A C30 H30B 123(4) . . ?
C28 C27 C26 111.8(4) . . ?
C28 C27 H27A 88(3) . . ?
C26 C27 H27A 112(2) . . ?
C28 C27 H27B 109(3) . . ?
C26 C27 H27B 111(3) . . ?
H27A C27 H27B 123(4) . . ?
C19 C18 C17 120.2(4) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C17 C16 119.6(4) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C27 C28 C29 111.4(5) . . ?
C27 C28 H28A 110(3) . . ?
C29 C28 H28A 104(3) . . ?
C27 C28 H28B 110(4) . . ?
C29 C28 H28B 106(5) . . ?
H28A C28 H28B 115(5) . . ?
C18 C19 C20 120.0(4) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C28 C29 C30 109.7(4) . . ?
C28 C29 H29A 108(3) . . ?
C30 C29 H29A 105(3) . . ?
C28 C29 H29B 110(3) . . ?
C30 C29 H29B 107(3) . . ?
H29A C29 H29B 117(5) . . ?

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
C3 N2 C2 C6 -2.8(4) . . . . ?
C3 N2 C2 N1 175.7(3) . . . . ?
C1 N1 C2 N2 -176.4(3) . . . . ?
C25 N1 C2 N2 0.2(5) . . . . ?
C1 N1 C2 C6 2.3(3) . . . . ?
C25 N1 C2 C6 178.9(3) . . . . ?
C8 N3 C7 C6 -120.7(3) . . . . ?
C14 N3 C7 C6 72.2(4) . . . . ?
C8 N3 C7 C10 2.2(3) . . . . ?
C14 N3 C7 C10 -164.9(3) . . . . ?
C8 N3 C7 C1 120.3(3) . . . . ?
C14 N3 C7 C1 -46.8(4) . . . . ?
C11 N4 C10 C9 0.7(4) . . . . ?
C11 N4 C10 C7 -179.7(3) . . . . ?
N3 C7 C10 N4 178.0(3) . . . . ?
C6 C7 C10 N4 -56.0(4) . . . . ?
C1 C7 C10 N4 56.7(4) . . . . ?
N3 C7 C10 C9 -2.4(3) . . . . ?
C6 C7 C10 C9 123.7(3) . . . . ?
C1 C7 C10 C9 -123.6(3) . . . . ?
N2 C2 C6 C5 2.7(5) . . . . ?
N1 C2 C6 C5 -175.9(3) . . . . ?
N2 C2 C6 C7 -177.7(3) . . . . ?
N1 C2 C6 C7 3.7(3) . . . . ?
N3 C7 C6 C5 46.7(4) . . . . ?
C10 C7 C6 C5 -70.3(4) . . . . ?
C1 C7 C6 C5 172.2(3) . . . . ?
N3 C7 C6 C2 -132.8(3) . . . . ?
C10 C7 C6 C2 110.1(3) . . . . ?
C1 C7 C6 C2 -7.4(3) . . . . ?
C2 C6 C5 C4 0.2(4) . . . . ?
C7 C6 C5 C4 -179.4(3) . . . . ?
C2 N1 C1 O1 173.4(3) . . . . ?
C25 N1 C1 O1 -3.3(5) . . . . ?
C2 N1 C1 C7 -7.2(3) . . . . ?
C25 N1 C1 C7 176.1(3) . . . . ?
N3 C7 C1 O1 -44.4(4) . . . . ?
C6 C7 C1 O1 -171.8(3) . . . . ?
C10 C7 C1 O1 68.8(4) . . . . ?
N3 C7 C1 N1 136.1(3) . . . . ?
C6 C7 C1 N1 8.8(3) . . . . ?
C10 C7 C1 N1 -110.7(3) . . . . ?
C6 C5 C4 C21 176.0(3) . . . . ?
C6 C5 C4 C3 -2.4(4) . . . . ?
C7 N3 C8 O2 179.7(3) . . . . ?
C14 N3 C8 O2 -12.8(5) . . . . ?
C7 N3 C8 C9 -1.3(3) . . . . ?
C14 N3 C8 C9 166.2(3) . . . . ?
C2 N2 C3 C24 -178.1(3) . . . . ?
C2 N2 C3 C4 0.2(4) . . . . ?
C21 C4 C3 N2 -176.1(3) . . . . ?
C5 C4 C3 N2 2.3(4) . . . . ?
C21 C4 C3 C24 2.2(4) . . . . ?
C5 C4 C3 C24 -179.4(3) . . . . ?
N4 C10 C9 C13 -0.7(5) . . . . ?
C7 C10 C9 C13 179.7(3) . . . . ?
N4 C10 C9 C8 -178.6(3) . . . . ?
C7 C10 C9 C8 1.8(3) . . . . ?
O2 C8 C9 C10 178.6(3) . . . . ?
N3 C8 C9 C10 -0.4(3) . . . . ?
O2 C8 C9 C13 1.0(6) . . . . ?
N3 C8 C9 C13 -177.9(3) . . . . ?
C10 N4 C11 C12 -0.2(5) . . . . ?
N2 C3 C24 C23 177.0(3) . . . . ?
C4 C3 C24 C23 -1.3(5) . . . . ?
C3 C4 C21 C22 -1.3(5) . . . . ?
C5 C4 C21 C22 -179.7(3) . . . . ?
C8 N3 C14 C15 147.2(3) . . . . ?
C7 N3 C14 C15 -46.8(4) . . . . ?
C1 N1 C25 C30 -122.4(4) . . . . ?
C2 N1 C25 C30 61.4(4) . . . . ?
C1 N1 C25 C26 109.3(4) . . . . ?
C2 N1 C25 C26 -66.9(4) . . . . ?
C27 C26 C25 N1 -178.4(3) . . . . ?
C27 C26 C25 C30 53.9(5) . . . . ?
C19 C20 C15 C16 2.0(5) . . . . ?
C19 C20 C15 C14 -176.9(3) . . . . ?
C17 C16 C15 C20 -1.9(5) . . . . ?
C17 C16 C15 C14 176.9(3) . . . . ?
N3 C14 C15 C20 107.8(4) . . . . ?
N3 C14 C15 C16 -71.0(4) . . . . ?
N4 C11 C12 C13 -0.3(6) . . . . ?
C3 C24 C23 C22 -0.5(6) . . . . ?
C11 C12 C13 C9 0.3(5) . . . . ?
C10 C9 C13 C12 0.1(5) . . . . ?
C8 C9 C13 C12 177.5(3) . . . . ?
C4 C21 C22 C23 -0.5(6) . . . . ?
C24 C23 C22 C21 1.4(6) . . . . ?
N1 C25 C30 C29 176.3(4) . . . . ?
C26 C25 C30 C29 -56.1(5) . . . . ?
C25 C26 C27 C28 -53.4(6) . . . . ?
C19 C18 C17 C16 1.7(7) . . . . ?
C15 C16 C17 C18 0.1(6) . . . . ?
C26 C27 C28 C29 55.8(7) . . . . ?
C17 C18 C19 C20 -1.6(7) . . . . ?
C15 C20 C19 C18 -0.2(6) . . . . ?
C27 C28 C29 C30 -56.6(7) . . . . ?
C25 C30 C29 C28 56.1(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.048
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1053522'
_audit_update_record             
;
2015-05-03 deposited with the CCDC.
2015-06-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H36 N4 O3 S'
_chemical_formula_sum            'C36 H36 N4 O3 S'
_chemical_formula_weight         604.76

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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   11.299(2)
_cell_length_b                   11.724(2)
_cell_length_c                   14.051(3)
_cell_angle_alpha                104.10(3)
_cell_angle_beta                 103.64(3)
_cell_angle_gamma                108.92(3)
_cell_volume                     1604.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9437
_cell_measurement_theta_min      1.96
_cell_measurement_theta_max      24.10

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             640
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Mar345 dtb'
_diffrn_measurement_method       'image-plate detector - phi oscillation'
_diffrn_detector_area_resol_mean 0.71
_diffrn_standards_number         .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            9437
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         24.10
_reflns_number_total             4785
_reflns_number_gt                4094
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'MAR345 dtb Program Manual(1.24-4, 2013)'
_computing_cell_refinement       'Automar software package (1.24-4, 2013)'
_computing_data_reduction        'Automar software package (1.24-4, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'PLATON (Spek, 2000)'

_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)+(0.0891P)²+0.5689P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4785
_refine_ls_number_parameters     420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1607
_refine_ls_wR_factor_gt          0.1522
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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
O2 O 0.66380(16) 0.23284(15) 0.36449(13) 0.0539(4) Uani 1 1 d . . .
O3 O 0.3152(2) -0.16429(15) 0.20897(15) 0.0708(5) Uani 1 1 d . . .
N2 N 0.42878(18) 0.48171(16) 0.30189(15) 0.0467(5) Uani 1 1 d . . .
N1 N 0.57726(18) 0.38264(16) 0.34734(14) 0.0447(4) Uani 1 1 d . . .
N3 N 0.38511(18) 0.05032(15) 0.23098(13) 0.0425(4) Uani 1 1 d . . .
C20 C 0.2754(2) -0.0932(3) -0.12385(19) 0.0597(6) Uani 1 1 d . . .
H20 H 0.3279 -0.1353 -0.1023 0.072 Uiso 1 1 calc R . .
C4 C 0.4495(2) 0.38112(19) 0.31012(16) 0.0412(5) Uani 1 1 d . . .
C5 C 0.2969(2) 0.4604(2) 0.26087(18) 0.0471(5) Uani 1 1 d . . .
C7 C 0.2222(2) 0.23449(19) 0.24681(17) 0.0445(5) Uani 1 1 d . . .
H7 H 0.1553 0.1542 0.2310 0.053 Uiso 1 1 calc R . .
C8 C 0.3513(2) 0.25594(18) 0.28502(15) 0.0386(5) Uani 1 1 d . . .
C9 C 0.4213(2) 0.17224(18) 0.31241(15) 0.0394(5) Uani 1 1 d . . .
C3 C 0.5703(2) 0.26374(19) 0.34411(16) 0.0411(5) Uani 1 1 d . . .
C17 C 0.3820(2) 0.0381(2) 0.12434(16) 0.0460(5) Uani 1 1 d . . .
H17A H 0.4214 -0.0211 0.1015 0.055 Uiso 1 1 calc R . .
H17B H 0.4351 0.1212 0.1233 0.055 Uiso 1 1 calc R . .
C6 C 0.1907(2) 0.3385(2) 0.23112(18) 0.0465(5) Uani 1 1 d . . .
C10 C 0.3479(2) -0.0528(2) 0.26281(18) 0.0474(5) Uani 1 1 d . . .
N4 N 0.2329(2) -0.0924(2) -0.22397(16) 0.0560(5) Uani 1 1 d . . .
H41 H 0.254(3) -0.132(3) -0.277(2) 0.067 Uiso 1 1 d . . .
C12 C 0.3970(2) 0.1300(2) 0.40241(16) 0.0428(5) Uani 1 1 d . . .
C21 C 0.1575(2) -0.0222(2) -0.22740(18) 0.0516(6) Uani 1 1 d . . .
C11 C 0.3539(2) -0.0019(2) 0.37211(17) 0.0454(5) Uani 1 1 d . . .
C22 C 0.1543(2) 0.0240(2) -0.12591(19) 0.0538(6) Uani 1 1 d . . .
C30 C 0.2663(3) 0.5641(2) 0.2474(2) 0.0606(7) Uani 1 1 d . . .
H30 H 0.3345 0.6451 0.2680 0.073 Uiso 1 1 calc R . .
C27 C 0.0597(3) 0.3248(2) 0.1885(2) 0.0664(7) Uani 1 1 d . . .
H27 H -0.0104 0.2453 0.1692 0.080 Uiso 1 1 calc R . .
C19 C 0.2297(2) -0.0235(3) -0.06105(18) 0.0584(6) Uani 1 1 d . . .
C13 C 0.4123(3) 0.2032(2) 0.50131(18) 0.0554(6) Uani 1 1 d . . .
H13 H 0.4419 0.2921 0.5220 0.067 Uiso 1 1 calc R . .
C16 C 0.3234(3) -0.0666(3) 0.4397(2) 0.0589(6) Uani 1 1 d . . .
H16 H 0.2945 -0.1556 0.4193 0.071 Uiso 1 1 calc R . .
C14 C 0.3815(3) 0.1380(3) 0.5687(2) 0.0677(7) Uani 1 1 d . . .
H14 H 0.3907 0.1846 0.6358 0.081 Uiso 1 1 calc R . .
C26 C 0.0912(3) 0.0044(3) -0.3103(2) 0.0681(7) Uani 1 1 d . . .
H26 H 0.0953 -0.0259 -0.3766 0.082 Uiso 1 1 calc R . .
C15 C 0.3378(3) 0.0064(3) 0.5383(2) 0.0683(8) Uani 1 1 d . . .
H15 H 0.3175 -0.0342 0.5852 0.082 Uiso 1 1 calc R . .
C29 C 0.1373(3) 0.5463(3) 0.2042(3) 0.0779(9) Uani 1 1 d . . .
H29 H 0.1186 0.6150 0.1943 0.093 Uiso 1 1 calc R . .
C28 C 0.0332(3) 0.4268(3) 0.1749(3) 0.0828(9) Uani 1 1 d . . .
H28 H -0.0543 0.4163 0.1460 0.099 Uiso 1 1 calc R . .
C18 C 0.2422(3) -0.0098(4) 0.0499(2) 0.0896(11) Uani 1 1 d . . .
H18A H 0.1904 -0.0929 0.0517 0.108 Uiso 1 1 calc R . .
H18B H 0.2032 0.0488 0.0747 0.108 Uiso 1 1 calc R . .
C25 C 0.0197(3) 0.0766(3) -0.2914(3) 0.0860(10) Uani 1 1 d . . .
H25 H -0.0268 0.0942 -0.3461 0.103 Uiso 1 1 calc R . .
C23 C 0.0824(3) 0.0998(3) -0.1087(3) 0.0740(8) Uani 1 1 d . . .
H23 H 0.0799 0.1332 -0.0423 0.089 Uiso 1 1 calc R . .
C31 C 0.6996(2) 0.5006(2) 0.38038(19) 0.0517(6) Uani 1 1 d . . .
H31 H 0.6692 0.5668 0.3681 0.062 Uiso 1 1 calc R . .
C32 C 0.7729(3) 0.5481(3) 0.4933(2) 0.0906(11) Uani 1 1 d . . .
H32A H 0.8026 0.4845 0.5108 0.109 Uiso 1 1 calc R . .
H32B H 0.7139 0.5603 0.5312 0.109 Uiso 1 1 calc R . .
C33 C 0.8930(4) 0.6749(4) 0.5265(3) 0.1129(15) Uani 1 1 d . . .
H33A H 0.8619 0.7418 0.5207 0.135 Uiso 1 1 calc R . .
H33B H 0.9447 0.6981 0.5993 0.135 Uiso 1 1 calc R . .
C34 C 0.9794(3) 0.6695(3) 0.4637(3) 0.0938(11) Uani 1 1 d . . .
H34A H 1.0235 0.6143 0.4791 0.113 Uiso 1 1 calc R . .
H34B H 1.0474 0.7550 0.4826 0.113 Uiso 1 1 calc R . .
C35 C 0.9030(4) 0.6198(4) 0.3502(3) 0.1160(16) Uani 1 1 d . . .
H35A H 0.9617 0.6094 0.3115 0.139 Uiso 1 1 calc R . .
H35B H 0.8709 0.6821 0.3331 0.139 Uiso 1 1 calc R . .
C36 C 0.7851(4) 0.4915(3) 0.3170(3) 0.1172(16) Uani 1 1 d . . .
H36A H 0.7335 0.4662 0.2439 0.141 Uiso 1 1 calc R . .
H36B H 0.8174 0.4260 0.3250 0.141 Uiso 1 1 calc R . .
C24 C 0.0151(3) 0.1242(3) -0.1923(3) 0.0892(10) Uani 1 1 d . . .
H24 H -0.0339 0.1733 -0.1818 0.107 Uiso 1 1 calc R . .
S1 S 0.45269(19) 0.6275(3) -0.01904(14) 0.0807(10) Uani 0.620(8) 1 d P . .
S11 S 0.4451(5) 0.6954(8) -0.0025(4) 0.1253(18) Uani 0.380(8) 1 d P . .
O1 O 0.4299(6) 0.7180(5) -0.0713(5) 0.129(2) Uani 0.620(8) 1 d P . .
O11 O 0.5041(9) 0.6359(10) -0.0754(6) 0.128(4) Uani 0.380(8) 1 d P . .
C1 C 0.3017(4) 0.5439(5) -0.0090(4) 0.1361(17) Uani 1 1 d . . .
H1A H 0.2999 0.5843 0.0586 0.204 Uiso 1 1 calc R . .
H1B H 0.2907 0.4569 -0.0177 0.204 Uiso 1 1 calc R . .
H1C H 0.2308 0.5441 -0.0622 0.204 Uiso 1 1 calc R . .
C2 C 0.5370(4) 0.7176(4) 0.1197(3) 0.1112(13) Uani 1 1 d . . .
H2A H 0.4733 0.7050 0.1551 0.167 Uiso 1 1 calc R . .
H2B H 0.5792 0.8074 0.1305 0.167 Uiso 1 1 calc R . .
H2C H 0.6030 0.6880 0.1470 0.167 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
O2 C3 1.219(3) . ?
O3 C10 1.221(3) . ?
N2 C4 1.301(3) . ?
N2 C5 1.378(3) . ?
N1 C3 1.359(3) . ?
N1 C4 1.407(3) . ?
N1 C31 1.478(3) . ?
N3 C10 1.364(3) . ?
N3 C9 1.457(3) . ?
N3 C17 1.461(3) . ?
C20 C19 1.361(4) . ?
C20 N4 1.379(3) . ?
C20 H20 0.9300 . ?
C4 C8 1.420(3) . ?
C5 C30 1.410(3) . ?
C5 C6 1.420(3) . ?
C7 C8 1.344(3) . ?
C7 C6 1.427(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.510(3) . ?
C9 C12 1.517(3) . ?
C9 C3 1.558(3) . ?
C17 C18 1.505(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C6 C27 1.399(4) . ?
C10 C11 1.482(3) . ?
N4 C21 1.363(3) . ?
N4 H41 0.90(3) . ?
C12 C11 1.379(3) . ?
C12 C13 1.381(3) . ?
C21 C26 1.390(4) . ?
C21 C22 1.411(3) . ?
C11 C16 1.390(3) . ?
C22 C23 1.401(4) . ?
C22 C19 1.434(4) . ?
C30 C29 1.364(4) . ?
C30 H30 0.9300 . ?
C27 C28 1.369(4) . ?
C27 H27 0.9300 . ?
C19 C18 1.495(4) . ?
C13 C14 1.391(4) . ?
C13 H13 0.9300 . ?
C16 C15 1.380(4) . ?
C16 H16 0.9300 . ?
C14 C15 1.376(4) . ?
C14 H14 0.9300 . ?
C26 C25 1.371(4) . ?
C26 H26 0.9300 . ?
C15 H15 0.9300 . ?
C29 C28 1.392(4) . ?
C29 H29 0.9300 . ?
C28 H28 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C25 C24 1.388(5) . ?
C25 H25 0.9300 . ?
C23 C24 1.387(5) . ?
C23 H23 0.9300 . ?
C31 C36 1.471(4) . ?
C31 C32 1.471(4) . ?
C31 H31 0.9800 . ?
C32 C33 1.525(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.468(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.483(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.523(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C24 H24 0.9300 . ?
S1 S11 0.811(5) . ?
S1 O11 1.092(8) . ?
S1 O1 1.483(6) . ?
S1 C1 1.728(5) . ?
S1 C2 1.815(4) . ?
S11 O1 1.054(6) . ?
S11 O11 1.502(11) . ?
O1 O11 1.467(10) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 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
C4 N2 C5 115.01(18) . . ?
C3 N1 C4 111.25(17) . . ?
C3 N1 C31 126.73(19) . . ?
C4 N1 C31 121.97(17) . . ?
C10 N3 C9 113.14(17) . . ?
C10 N3 C17 123.03(17) . . ?
C9 N3 C17 123.75(16) . . ?
C19 C20 N4 110.3(2) . . ?
C19 C20 H20 124.9 . . ?
N4 C20 H20 124.9 . . ?
N2 C4 N1 123.47(19) . . ?
N2 C4 C8 126.8(2) . . ?
N1 C4 C8 109.71(17) . . ?
N2 C5 C30 118.4(2) . . ?
N2 C5 C6 122.87(19) . . ?
C30 C5 C6 118.7(2) . . ?
C8 C7 C6 118.1(2) . . ?
C8 C7 H7 121.0 . . ?
C6 C7 H7 121.0 . . ?
C7 C8 C4 118.72(19) . . ?
C7 C8 C9 133.05(18) . . ?
C4 C8 C9 108.20(18) . . ?
N3 C9 C8 116.65(17) . . ?
N3 C9 C12 102.27(15) . . ?
C8 C9 C12 114.07(16) . . ?
N3 C9 C3 112.18(16) . . ?
C8 C9 C3 101.80(15) . . ?
C12 C9 C3 110.14(17) . . ?
O2 C3 N1 126.5(2) . . ?
O2 C3 C9 124.96(18) . . ?
N1 C3 C9 108.47(18) . . ?
N3 C17 C18 111.73(19) . . ?
N3 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
N3 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C27 C6 C5 119.1(2) . . ?
C27 C6 C7 122.4(2) . . ?
C5 C6 C7 118.4(2) . . ?
O3 C10 N3 125.1(2) . . ?
O3 C10 C11 128.3(2) . . ?
N3 C10 C11 106.58(17) . . ?
C21 N4 C20 108.9(2) . . ?
C21 N4 H41 127.7(18) . . ?
C20 N4 H41 123.3(18) . . ?
C11 C12 C13 121.3(2) . . ?
C11 C12 C9 109.21(18) . . ?
C13 C12 C9 129.5(2) . . ?
N4 C21 C26 130.5(2) . . ?
N4 C21 C22 107.4(2) . . ?
C26 C21 C22 122.1(2) . . ?
C12 C11 C16 121.4(2) . . ?
C12 C11 C10 108.78(18) . . ?
C16 C11 C10 129.8(2) . . ?
C23 C22 C21 118.6(3) . . ?
C23 C22 C19 134.1(3) . . ?
C21 C22 C19 107.4(2) . . ?
C29 C30 C5 120.3(2) . . ?
C29 C30 H30 119.8 . . ?
C5 C30 H30 119.8 . . ?
C28 C27 C6 120.8(3) . . ?
C28 C27 H27 119.6 . . ?
C6 C27 H27 119.6 . . ?
C20 C19 C22 106.0(2) . . ?
C20 C19 C18 127.5(3) . . ?
C22 C19 C18 126.2(2) . . ?
C12 C13 C14 117.1(2) . . ?
C12 C13 H13 121.4 . . ?
C14 C13 H13 121.4 . . ?
C15 C16 C11 117.3(2) . . ?
C15 C16 H16 121.4 . . ?
C11 C16 H16 121.4 . . ?
C15 C14 C13 121.5(2) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C25 C26 C21 118.0(3) . . ?
C25 C26 H26 121.0 . . ?
C21 C26 H26 121.0 . . ?
C14 C15 C16 121.3(2) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C30 C29 C28 121.0(2) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C27 C28 C29 120.0(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C19 C18 C17 115.4(2) . . ?
C19 C18 H18A 108.4 . . ?
C17 C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
C17 C18 H18B 108.4 . . ?
H18A C18 H18B 107.5 . . ?
C26 C25 C24 121.3(3) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C24 C23 C22 118.8(3) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C36 C31 C32 113.0(3) . . ?
C36 C31 N1 114.0(2) . . ?
C32 C31 N1 112.3(2) . . ?
C36 C31 H31 105.5 . . ?
C32 C31 H31 105.5 . . ?
N1 C31 H31 105.5 . . ?
C31 C32 C33 111.2(3) . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C34 C33 C32 113.1(3) . . ?
C34 C33 H33A 109.0 . . ?
C32 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C32 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 C35 111.8(3) . . ?
C33 C34 H34A 109.3 . . ?
C35 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C35 C34 H34B 109.3 . . ?
H34A C34 H34B 107.9 . . ?
C34 C35 C36 112.1(3) . . ?
C34 C35 H35A 109.2 . . ?
C36 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
C36 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C31 C36 C35 110.8(3) . . ?
C31 C36 H36A 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C23 C24 C25 121.2(3) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
S11 S1 O11 103.2(7) . . ?
S11 S1 O1 43.4(4) . . ?
O11 S1 O1 67.5(5) . . ?
S11 S1 C1 92.6(5) . . ?
O11 S1 C1 142.2(5) . . ?
O1 S1 C1 105.8(4) . . ?
S11 S1 C2 68.3(4) . . ?
O11 S1 C2 122.0(5) . . ?
O1 S1 C2 107.9(3) . . ?
C1 S1 C2 95.8(2) . . ?
S1 S11 O1 104.6(7) . . ?
S1 S11 O11 45.1(5) . . ?
O1 S11 O11 67.5(5) . . ?
S11 O1 O11 71.0(6) . . ?
S11 O1 S1 32.0(4) . . ?
O11 O1 S1 43.5(4) . . ?
S1 O11 O1 69.0(6) . . ?
S1 O11 S11 31.7(3) . . ?
O1 O11 S11 41.5(4) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S1 C2 H2A 109.5 . . ?
S1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

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
C5 N2 C4 N1 178.12(19) . . . . ?
C5 N2 C4 C8 -2.4(3) . . . . ?
C3 N1 C4 N2 -177.69(19) . . . . ?
C31 N1 C4 N2 0.0(3) . . . . ?
C3 N1 C4 C8 2.8(2) . . . . ?
C31 N1 C4 C8 -179.57(18) . . . . ?
C4 N2 C5 C30 -178.7(2) . . . . ?
C4 N2 C5 C6 1.0(3) . . . . ?
C6 C7 C8 C4 1.5(3) . . . . ?
C6 C7 C8 C9 179.2(2) . . . . ?
N2 C4 C8 C7 1.3(3) . . . . ?
N1 C4 C8 C7 -179.23(18) . . . . ?
N2 C4 C8 C9 -177.02(19) . . . . ?
N1 C4 C8 C9 2.5(2) . . . . ?
C10 N3 C9 C8 -126.79(19) . . . . ?
C17 N3 C9 C8 50.2(3) . . . . ?
C10 N3 C9 C12 -1.6(2) . . . . ?
C17 N3 C9 C12 175.35(18) . . . . ?
C10 N3 C9 C3 116.4(2) . . . . ?
C17 N3 C9 C3 -66.7(2) . . . . ?
C7 C8 C9 N3 53.7(3) . . . . ?
C4 C8 C9 N3 -128.37(19) . . . . ?
C7 C8 C9 C12 -65.3(3) . . . . ?
C4 C8 C9 C12 112.66(19) . . . . ?
C7 C8 C9 C3 176.1(2) . . . . ?
C4 C8 C9 C3 -5.9(2) . . . . ?
C4 N1 C3 O2 174.8(2) . . . . ?
C31 N1 C3 O2 -2.7(3) . . . . ?
C4 N1 C3 C9 -6.7(2) . . . . ?
C31 N1 C3 C9 175.81(19) . . . . ?
N3 C9 C3 O2 -48.3(3) . . . . ?
C8 C9 C3 O2 -173.78(19) . . . . ?
C12 C9 C3 O2 64.9(3) . . . . ?
N3 C9 C3 N1 133.10(17) . . . . ?
C8 C9 C3 N1 7.7(2) . . . . ?
C12 C9 C3 N1 -113.70(18) . . . . ?
C10 N3 C17 C18 75.1(3) . . . . ?
C9 N3 C17 C18 -101.6(3) . . . . ?
N2 C5 C6 C27 -179.0(2) . . . . ?
C30 C5 C6 C27 0.7(3) . . . . ?
N2 C5 C6 C7 1.5(3) . . . . ?
C30 C5 C6 C7 -178.8(2) . . . . ?
C8 C7 C6 C27 177.8(2) . . . . ?
C8 C7 C6 C5 -2.7(3) . . . . ?
C9 N3 C10 O3 -178.9(2) . . . . ?
C17 N3 C10 O3 4.1(3) . . . . ?
C9 N3 C10 C11 1.8(2) . . . . ?
C17 N3 C10 C11 -175.21(18) . . . . ?
C19 C20 N4 C21 -0.4(3) . . . . ?
N3 C9 C12 C11 0.8(2) . . . . ?
C8 C9 C12 C11 127.64(19) . . . . ?
C3 C9 C12 C11 -118.64(19) . . . . ?
N3 C9 C12 C13 -179.2(2) . . . . ?
C8 C9 C12 C13 -52.3(3) . . . . ?
C3 C9 C12 C13 61.4(3) . . . . ?
C20 N4 C21 C26 -178.7(3) . . . . ?
C20 N4 C21 C22 0.9(3) . . . . ?
C13 C12 C11 C16 0.3(3) . . . . ?
C9 C12 C11 C16 -179.6(2) . . . . ?
C13 C12 C11 C10 -179.8(2) . . . . ?
C9 C12 C11 C10 0.2(2) . . . . ?
O3 C10 C11 C12 179.5(2) . . . . ?
N3 C10 C11 C12 -1.2(2) . . . . ?
O3 C10 C11 C16 -0.6(4) . . . . ?
N3 C10 C11 C16 178.6(2) . . . . ?
N4 C21 C22 C23 180.0(2) . . . . ?
C26 C21 C22 C23 -0.5(3) . . . . ?
N4 C21 C22 C19 -1.0(3) . . . . ?
C26 C21 C22 C19 178.6(2) . . . . ?
N2 C5 C30 C29 178.1(2) . . . . ?
C6 C5 C30 C29 -1.6(4) . . . . ?
C5 C6 C27 C28 0.3(4) . . . . ?
C7 C6 C27 C28 179.8(3) . . . . ?
N4 C20 C19 C22 -0.2(3) . . . . ?
N4 C20 C19 C18 174.0(3) . . . . ?
C23 C22 C19 C20 179.6(3) . . . . ?
C21 C22 C19 C20 0.7(3) . . . . ?
C23 C22 C19 C18 5.3(5) . . . . ?
C21 C22 C19 C18 -173.5(3) . . . . ?
C11 C12 C13 C14 -0.4(3) . . . . ?
C9 C12 C13 C14 179.5(2) . . . . ?
C12 C11 C16 C15 0.1(3) . . . . ?
C10 C11 C16 C15 -179.7(2) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
N4 C21 C26 C25 178.7(3) . . . . ?
C22 C21 C26 C25 -0.8(4) . . . . ?
C13 C14 C15 C16 0.4(4) . . . . ?
C11 C16 C15 C14 -0.5(4) . . . . ?
C5 C30 C29 C28 1.5(5) . . . . ?
C6 C27 C28 C29 -0.5(5) . . . . ?
C30 C29 C28 C27 -0.5(5) . . . . ?
C20 C19 C18 C17 55.8(4) . . . . ?
C22 C19 C18 C17 -131.2(3) . . . . ?
N3 C17 C18 C19 179.2(2) . . . . ?
C21 C26 C25 C24 1.2(4) . . . . ?
C21 C22 C23 C24 1.3(4) . . . . ?
C19 C22 C23 C24 -177.4(3) . . . . ?
C3 N1 C31 C36 60.3(4) . . . . ?
C4 N1 C31 C36 -116.9(3) . . . . ?
C3 N1 C31 C32 -69.8(3) . . . . ?
C4 N1 C31 C32 112.9(3) . . . . ?
C36 C31 C32 C33 53.4(4) . . . . ?
N1 C31 C32 C33 -175.9(3) . . . . ?
C31 C32 C33 C34 -51.9(5) . . . . ?
C32 C33 C34 C35 52.0(5) . . . . ?
C33 C34 C35 C36 -53.1(5) . . . . ?
C32 C31 C36 C35 -54.7(5) . . . . ?
N1 C31 C36 C35 175.5(3) . . . . ?
C34 C35 C36 C31 54.1(5) . . . . ?
C22 C23 C24 C25 -1.0(5) . . . . ?
C26 C25 C24 C23 -0.3(5) . . . . ?
O11 S1 S11 O1 34.9(8) . . . . ?
C1 S1 S11 O1 -110.4(5) . . . . ?
C2 S1 S11 O1 154.4(6) . . . . ?
O1 S1 S11 O11 -34.9(8) . . . . ?
C1 S1 S11 O11 -145.4(5) . . . . ?
C2 S1 S11 O11 119.5(5) . . . . ?
S1 S11 O1 O11 -26.0(6) . . . . ?
O11 S11 O1 S1 26.0(6) . . . . ?
O11 S1 O1 S11 -142.9(8) . . . . ?
C1 S1 O1 S11 76.7(7) . . . . ?
C2 S1 O1 S11 -24.9(6) . . . . ?
S11 S1 O1 O11 142.9(8) . . . . ?
C1 S1 O1 O11 -140.5(6) . . . . ?
C2 S1 O1 O11 117.9(5) . . . . ?
S11 S1 O11 O1 -25.2(6) . . . . ?
C1 S1 O11 O1 87.0(10) . . . . ?
C2 S1 O11 O1 -97.7(5) . . . . ?
O1 S1 O11 S11 25.2(6) . . . . ?
C1 S1 O11 S11 112.2(12) . . . . ?
C2 S1 O11 S11 -72.5(6) . . . . ?
S11 O1 O11 S1 19.8(5) . . . . ?
S1 O1 O11 S11 -19.8(5) . . . . ?
O1 S11 O11 S1 -143.1(9) . . . . ?
S1 S11 O11 O1 143.1(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.940
_diffrn_reflns_theta_full        24.10
_diffrn_measured_fraction_theta_full 0.940
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.042
