# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_audit_block_doi                 10.5517/cc1k9vb1
_database_code_depnum_ccdc_archive 'CCDC 1439433'
_audit_update_record             
;
2015-11-30 deposited with the CCDC.
2016-02-25 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H30 N4 S3'
_chemical_formula_iupac          ?
_chemical_formula_weight         638.84

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   29.6046(8)
_cell_length_b                   11.8388(4)
_cell_length_c                   17.1781(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6020.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6753
_cell_measurement_theta_min      2.7418
_cell_measurement_theta_max      27.4452
_cell_measurement_temperature    153.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2672

_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      153.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            73036
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_full        28.42
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;
;

_reflns_number_total             7491
_reflns_number_gt                4535
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1985
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_number_reflns         7491
_refine_ls_number_parameters     412
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0941P)²+6.1977P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.437
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.70436(10) 0.6315(2) 0.15230(15) 0.0152(6) Uani d . . . 1 . .
C C2 0.75325(10) 0.6367(2) 0.15649(14) 0.0143(5) Uani d . . . 1 . .
C C3 0.77938(9) 0.5522(2) 0.19438(15) 0.0133(5) Uani d . . . 1 . .
C C4 0.75355(9) 0.4684(2) 0.23280(15) 0.0138(5) Uani d . . . 1 . .
C C5 0.70492(9) 0.4653(2) 0.23037(14) 0.0135(5) Uani d . . . 1 . .
C C6 0.67872(9) 0.5443(2) 0.18759(15) 0.0148(6) Uani d . . . 1 . .
C C7 0.82853(10) 0.5508(2) 0.19030(15) 0.0169(6) Uani d . . . 1 . .
C C8 0.85645(10) 0.6321(3) 0.15750(17) 0.0246(7) Uani d . . . 1 . .
H H8 0.8454 0.7013 0.137 0.03 Uiso calc U . R 1 . .
C C9 0.90250(11) 0.6028(3) 0.15743(19) 0.0283(7) Uani d . . . 1 . .
H H9 0.9257 0.6497 0.1372 0.034 Uiso calc U . R 1 . .
C C10 0.91005(11) 0.4995(3) 0.18967(19) 0.0286(7) Uani d . . . 1 . .
H H10 0.939 0.4657 0.1938 0.034 Uiso calc U . R 1 . .
C C11 0.62992(10) 0.5373(2) 0.17846(16) 0.0185(6) Uani d . . . 1 . .
C C12 0.60130(11) 0.6180(3) 0.1470(2) 0.0354(9) Uani d . . . 1 . .
H H12 0.6114 0.6896 0.1291 0.042 Uiso calc U . R 1 . .
C C13 0.55573(11) 0.5834(3) 0.1442(2) 0.0368(9) Uani d . . . 1 . .
H H13 0.532 0.6292 0.1244 0.044 Uiso calc U . R 1 . .
C C14 0.54935(11) 0.4784(3) 0.17266(18) 0.0280(7) Uani d . . . 1 . .
H H14 0.5209 0.4415 0.1744 0.034 Uiso calc U . R 1 . .
C C15 0.70490(9) 0.3070(2) 0.30999(15) 0.0141(6) Uani d . . . 1 . .
C C16 0.75363(9) 0.3078(2) 0.31027(14) 0.0128(5) Uani d . . . 1 . .
C C17 0.77827(9) 0.2203(2) 0.35334(15) 0.0142(6) Uani d . . . 1 . .
C C18 0.82521(9) 0.2223(2) 0.35915(15) 0.0154(6) Uani d . . . 1 . .
H H18 0.8415 0.2808 0.3337 0.018 Uiso calc U . R 1 . .
C C19 0.84929(10) 0.1403(2) 0.40156(15) 0.0171(6) Uani d . . . 1 . .
C C20 0.82447(10) 0.0541(2) 0.43581(16) 0.0174(6) Uani d . . . 1 . .
H H20 0.8401 -0.0039 0.4629 0.021 Uiso calc U . R 1 . .
C C21 0.77713(10) 0.0495(2) 0.43194(15) 0.0164(6) Uani d . . . 1 . .
C C22 0.75192(10) -0.0383(2) 0.47011(15) 0.0177(6) Uani d . . . 1 . .
H H22 0.7677 -0.0983 0.4947 0.021 Uiso calc U . R 1 . .
C C23 0.70642(10) -0.0374(2) 0.47186(15) 0.0178(6) Uani d . . . 1 . .
H H23 0.6907 -0.0959 0.4984 0.021 Uiso calc U . R 1 . .
C C24 0.68136(10) 0.0507(2) 0.43409(15) 0.0153(6) Uani d . . . 1 . .
C C25 0.63405(10) 0.0562(2) 0.43851(16) 0.0183(6) Uani d . . . 1 . .
H H25 0.6184 0.0003 0.4676 0.022 Uiso calc U . R 1 . .
C C26 0.60917(10) 0.1409(2) 0.40158(15) 0.0169(6) Uani d . . . 1 . .
C C27 0.63315(10) 0.2228(2) 0.35934(16) 0.0177(6) Uani d . . . 1 . .
H H27 0.6169 0.2807 0.3334 0.021 Uiso calc U . R 1 . .
C C28 0.68003(9) 0.2215(2) 0.35439(15) 0.0139(5) Uani d . . . 1 . .
C C29 0.70499(9) 0.1353(2) 0.39228(15) 0.0143(5) Uani d . . . 1 . .
C C30 0.75348(9) 0.1348(2) 0.39143(15) 0.0130(5) Uani d . . . 1 . .
C C31 0.90011(10) 0.1497(2) 0.41457(16) 0.0194(6) Uani d . . . 1 . .
C C32 0.90702(13) 0.2072(4) 0.4933(2) 0.0510(12) Uani d . . . 1 . .
H H32A 0.8946 0.2839 0.4914 0.076 Uiso calc U . R 1 . .
H H32B 0.9394 0.2107 0.5052 0.076 Uiso calc U . R 1 . .
H H32C 0.8915 0.1638 0.5339 0.076 Uiso calc U . R 1 . .
C C33 0.92272(12) 0.0338(3) 0.4168(3) 0.0477(11) Uani d . . . 1 . .
H H33A 0.9098 -0.011 0.4593 0.071 Uiso calc U . R 1 . .
H H33B 0.9552 0.0431 0.4253 0.071 Uiso calc U . R 1 . .
H H33C 0.9177 -0.0051 0.3672 0.071 Uiso calc U . R 1 . .
C C34 0.92374(12) 0.2207(4) 0.3520(2) 0.0454(11) Uani d . . . 1 . .
H H34A 0.9182 0.1873 0.3007 0.068 Uiso calc U . R 1 . .
H H34B 0.9563 0.2222 0.3622 0.068 Uiso calc U . R 1 . .
H H34C 0.9118 0.2979 0.3531 0.068 Uiso calc U . R 1 . .
C C35 0.55779(10) 0.1470(2) 0.41214(17) 0.0204(6) Uani d . . . 1 . .
C C36 0.53566(11) 0.2256(3) 0.3524(2) 0.0327(8) Uani d . . . 1 . .
H H36A 0.546 0.3032 0.3611 0.049 Uiso calc U . R 1 . .
H H36B 0.5027 0.2222 0.3581 0.049 Uiso calc U . R 1 . .
H H36C 0.5441 0.2015 0.2998 0.049 Uiso calc U . R 1 . .
C C37 0.53628(11) 0.0295(3) 0.4026(2) 0.0337(8) Uani d . . . 1 . .
H H37A 0.5429 0.0003 0.3505 0.051 Uiso calc U . R 1 . .
H H37B 0.5035 0.0354 0.4095 0.051 Uiso calc U . R 1 . .
H H37C 0.5487 -0.0219 0.4419 0.051 Uiso calc U . R 1 . .
C C38 0.54841(12) 0.1909(3) 0.4942(2) 0.0386(9) Uani d . . . 1 . .
H H38A 0.5632 0.1418 0.5323 0.058 Uiso calc U . R 1 . .
H H38B 0.5158 0.1913 0.5036 0.058 Uiso calc U . R 1 . .
H H38C 0.5602 0.2679 0.4992 0.058 Uiso calc U . R 1 . .
N N1 0.68673(8) 0.7182(2) 0.11004(13) 0.0184(5) Uani d . . . 1 . .
N N2 0.77025(8) 0.7284(2) 0.11867(13) 0.0172(5) Uani d . . . 1 . .
N N3 0.68198(8) 0.38312(18) 0.26999(12) 0.0139(5) Uani d . . . 1 . .
N N4 0.77634(8) 0.38634(19) 0.27247(12) 0.0143(5) Uani d . . . 1 . .
S S1 0.72812(3) 0.79541(6) 0.08271(4) 0.01879(19) Uani d . . . 1 . .
S S2 0.86145(3) 0.43796(7) 0.22184(5) 0.0262(2) Uani d . . . 1 . .
S S3 0.59825(3) 0.41981(7) 0.20502(5) 0.0294(2) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.361(3) ?
C1 C6 . 1.417(4) ?
C1 C2 . 1.451(4) ?
C2 N2 . 1.362(3) ?
C2 C3 . 1.422(4) ?
C3 C4 . 1.415(4) ?
C3 C7 . 1.457(4) ?
C4 N4 . 1.365(3) ?
C4 C5 . 1.441(4) ?
C5 N3 . 1.368(3) ?
C5 C6 . 1.420(4) ?
C6 C11 . 1.456(4) ?
C7 C8 . 1.388(4) ?
C7 S2 . 1.740(3) ?
C8 C9 . 1.407(4) ?
C9 C10 . 1.360(5) ?
C10 S2 . 1.705(3) ?
C11 C12 . 1.386(4) ?
C11 S3 . 1.739(3) ?
C12 C13 . 1.411(5) ?
C13 C14 . 1.349(5) ?
C14 S3 . 1.699(3) ?
C15 N3 . 1.320(3) ?
C15 C16 . 1.443(4) ?
C15 C28 . 1.466(4) ?
C16 N4 . 1.319(3) ?
C16 C17 . 1.467(4) ?
C17 C18 . 1.394(4) ?
C17 C30 . 1.411(4) ?
C18 C19 . 1.407(4) ?
C19 C20 . 1.388(4) ?
C19 C31 . 1.525(4) ?
C20 C21 . 1.404(4) ?
C21 C30 . 1.412(4) ?
C21 C22 . 1.438(4) ?
C22 C23 . 1.347(4) ?
C23 C24 . 1.435(4) ?
C24 C25 . 1.404(4) ?
C24 C29 . 1.416(4) ?
C25 C26 . 1.397(4) ?
C26 C27 . 1.403(4) ?
C26 C35 . 1.533(4) ?
C27 C28 . 1.391(4) ?
C28 C29 . 1.419(4) ?
C29 C30 . 1.436(4) ?
C31 C33 . 1.527(4) ?
C31 C32 . 1.528(4) ?
C31 C34 . 1.533(4) ?
C35 C38 . 1.527(4) ?
C35 C36 . 1.532(4) ?
C35 C37 . 1.539(4) ?
N1 S1 . 1.599(3) ?
N2 S1 . 1.602(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C6 . . 124.9(3) ?
N1 C1 C2 . . 112.2(2) ?
C6 C1 C2 . . 122.9(2) ?
N2 C2 C3 . . 125.3(3) ?
N2 C2 C1 . . 112.3(2) ?
C3 C2 C1 . . 122.4(2) ?
C4 C3 C2 . . 114.4(2) ?
C4 C3 C7 . . 123.6(2) ?
C2 C3 C7 . . 121.9(2) ?
N4 C4 C3 . . 117.7(2) ?
N4 C4 C5 . . 119.3(2) ?
C3 C4 C5 . . 123.0(2) ?
N3 C5 C6 . . 117.1(2) ?
N3 C5 C4 . . 120.0(2) ?
C6 C5 C4 . . 122.9(2) ?
C1 C6 C5 . . 114.1(2) ?
C1 C6 C11 . . 121.8(2) ?
C5 C6 C11 . . 124.1(2) ?
C8 C7 C3 . . 127.3(3) ?
C8 C7 S2 . . 109.0(2) ?
C3 C7 S2 . . 123.6(2) ?
C7 C8 C9 . . 114.0(3) ?
C10 C9 C8 . . 112.4(3) ?
C9 C10 S2 . . 112.2(2) ?
C12 C11 C6 . . 127.5(3) ?
C12 C11 S3 . . 108.9(2) ?
C6 C11 S3 . . 123.5(2) ?
C11 C12 C13 . . 113.4(3) ?
C14 C13 C12 . . 112.9(3) ?
C13 C14 S3 . . 112.0(3) ?
N3 C15 C16 . . 120.8(2) ?
N3 C15 C28 . . 118.9(2) ?
C16 C15 C28 . . 120.3(2) ?
N4 C16 C15 . . 120.8(2) ?
N4 C16 C17 . . 119.5(2) ?
C15 C16 C17 . . 119.6(2) ?
C18 C17 C30 . . 119.8(2) ?
C18 C17 C16 . . 121.3(2) ?
C30 C17 C16 . . 118.8(2) ?
C17 C18 C19 . . 122.1(3) ?
C20 C19 C18 . . 117.3(3) ?
C20 C19 C31 . . 120.9(3) ?
C18 C19 C31 . . 121.7(3) ?
C19 C20 C21 . . 122.5(3) ?
C20 C21 C30 . . 119.4(3) ?
C20 C21 C22 . . 121.7(3) ?
C30 C21 C22 . . 119.0(3) ?
C23 C22 C21 . . 121.6(3) ?
C22 C23 C24 . . 120.8(3) ?
C25 C24 C29 . . 119.2(3) ?
C25 C24 C23 . . 121.6(2) ?
C29 C24 C23 . . 119.2(3) ?
C26 C25 C24 . . 122.3(3) ?
C25 C26 C27 . . 117.6(3) ?
C25 C26 C35 . . 120.2(2) ?
C27 C26 C35 . . 122.0(3) ?
C28 C27 C26 . . 122.0(3) ?
C27 C28 C29 . . 119.9(2) ?
C27 C28 C15 . . 121.7(2) ?
C29 C28 C15 . . 118.3(2) ?
C24 C29 C28 . . 118.9(3) ?
C24 C29 C30 . . 119.8(2) ?
C28 C29 C30 . . 121.3(2) ?
C17 C30 C21 . . 118.9(3) ?
C17 C30 C29 . . 121.5(2) ?
C21 C30 C29 . . 119.6(2) ?
C19 C31 C33 . . 111.7(3) ?
C19 C31 C32 . . 107.1(3) ?
C33 C31 C32 . . 108.6(3) ?
C19 C31 C34 . . 112.8(2) ?
C33 C31 C34 . . 108.1(3) ?
C32 C31 C34 . . 108.4(3) ?
C38 C35 C36 . . 109.5(3) ?
C38 C35 C26 . . 107.8(2) ?
C36 C35 C26 . . 111.9(2) ?
C38 C35 C37 . . 109.3(3) ?
C36 C35 C37 . . 107.5(3) ?
C26 C35 C37 . . 110.8(2) ?
C1 N1 S1 . . 107.1(2) ?
C2 N2 S1 . . 106.92(19) ?
C15 N3 C5 . . 119.3(2) ?
C16 N4 C4 . . 119.7(2) ?
N1 S1 N2 . . 101.55(13) ?
C10 S2 C7 . . 92.50(15) ?
C14 S3 C11 . . 92.70(15) ?



####################################################################### 
# 
# 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_ThTADAPy
_audit_block_doi                 10.5517/cc1k9vc2
_database_code_depnum_ccdc_archive 'CCDC 1439434'
_audit_update_record             
;
2015-11-30 deposited with the CCDC.
2016-02-25 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C88 H64 N12 S6'
_chemical_formula_moiety         'C88 H64 N12 S6'
_chemical_formula_weight         1481.91
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.6919(2)
_cell_length_b                   11.6399(2)
_cell_length_c                   14.4791(3)
_cell_angle_alpha                90.178(6)
_cell_angle_beta                 104.400(7)
_cell_angle_gamma                95.311(7)
_cell_volume                     1737.21(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    19551
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      25.40
_cell_measurement_temperature    103
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             772.00
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_T_max  0.997

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      103
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            24180
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_theta_max         25.351
_diffrn_reflns_theta_min         3.079
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6336
_reflns_number_gt                5293
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1104
_refine_ls_wR_factor_gt          0.1050
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6336
_refine_ls_number_parameters     484
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0524P)²+1.6042P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.92957(5) 0.07788(4) 0.38302(4) 0.01749(14) Uani 1 1 d . . . . .
S2 S 0.85275(6) 0.36296(5) 0.72154(4) 0.02211(15) Uani 1 1 d . . . . .
S3 S 0.79091(7) 0.53415(5) 0.18657(4) 0.02825(16) Uani 1 1 d . . . . .
N1 N 0.94196(17) 0.13650(15) 0.48560(13) 0.0172(4) Uani 1 1 d . . . . .
N2 N 0.85158(16) 0.51712(15) 0.57186(12) 0.0144(4) Uani 1 1 d . . . . .
N3 N 0.77488(16) 0.55976(15) 0.37715(12) 0.0148(4) Uani 1 1 d . . . . .
N4 N 0.87594(17) 0.17749(15) 0.31285(13) 0.0173(4) Uani 1 1 d . . . . .
N5 N 0.3855(2) 0.55242(19) 0.16852(15) 0.0331(5) Uani 1 1 d . . . . .
N6 N 0.5055(2) 0.21481(19) 0.27520(16) 0.0320(5) Uani 1 1 d . . . . .
C1 C 0.9025(2) 0.24391(18) 0.46955(15) 0.0152(4) Uani 1 1 d . . . . .
C2 C 0.89583(19) 0.32584(18) 0.54103(14) 0.0143(4) Uani 1 1 d . . . . .
C3 C 0.85568(19) 0.43346(18) 0.50660(15) 0.0146(4) Uani 1 1 d . . . . .
C4 C 0.81159(19) 0.61731(18) 0.54192(14) 0.0146(4) Uani 1 1 d . . . . .
C5 C 0.8079(2) 0.70829(18) 0.61096(15) 0.0151(4) Uani 1 1 d . . . . .
C6 C 0.8517(2) 0.69307(19) 0.70906(15) 0.0167(4) Uani 1 1 d . . . . .
H6 H 0.8834 0.6220 0.7312 0.020 Uiso 1 1 calc R U . . .
C7 C 0.8499(2) 0.77996(18) 0.77520(15) 0.0168(4) Uani 1 1 d . . . . .
C8 C 0.8029(2) 0.88331(19) 0.74098(15) 0.0181(5) Uani 1 1 d . . . . .
H8 H 0.8023 0.9434 0.7854 0.022 Uiso 1 1 calc R U . . .
C9 C 0.7563(2) 0.90186(18) 0.64347(15) 0.0165(4) Uani 1 1 d . . . . .
C10 C 0.7055(2) 1.00802(18) 0.60870(16) 0.0183(5) Uani 1 1 d . . . . .
H10 H 0.7051 1.0685 0.6528 0.022 Uiso 1 1 calc R U . . .
C11 C 0.6582(2) 1.02333(19) 0.51439(15) 0.0182(5) Uani 1 1 d . . . . .
H11 H 0.6235 1.0938 0.4937 0.022 Uiso 1 1 calc R U . . .
C12 C 0.6593(2) 0.93541(18) 0.44469(15) 0.0168(4) Uani 1 1 d . . . . .
C13 C 0.6119(2) 0.95061(19) 0.34640(15) 0.0179(5) Uani 1 1 d . . . . .
H13 H 0.5757 1.0204 0.3254 0.021 Uiso 1 1 calc R U . . .
C14 C 0.6162(2) 0.86693(18) 0.27867(15) 0.0170(4) Uani 1 1 d . . . . .
C15 C 0.6694(2) 0.76478(18) 0.31120(15) 0.0164(4) Uani 1 1 d . . . . .
H15 H 0.6736 0.7066 0.2662 0.020 Uiso 1 1 calc R U . . .
C16 C 0.7164(2) 0.74643(18) 0.40828(15) 0.0155(4) Uani 1 1 d . . . . .
C17 C 0.7117(2) 0.83108(18) 0.47661(15) 0.0153(4) Uani 1 1 d . . . . .
C18 C 0.7585(2) 0.81303(18) 0.57672(15) 0.0154(4) Uani 1 1 d . . . . .
C19 C 0.76979(19) 0.63843(18) 0.44073(14) 0.0144(4) Uani 1 1 d . . . . .
C20 C 0.81919(19) 0.45684(17) 0.40579(15) 0.0148(4) Uani 1 1 d . . . . .
C21 C 0.82195(19) 0.37522(18) 0.33438(14) 0.0146(4) Uani 1 1 d . . . . .
C22 C 0.86439(19) 0.26810(18) 0.36866(14) 0.0149(4) Uani 1 1 d . . . . .
C23 C 0.9224(2) 0.29611(18) 0.64159(15) 0.0158(4) Uani 1 1 d . . . . .
C24 C 0.9913(2) 0.20889(18) 0.68633(15) 0.0191(5) Uani 1 1 d . . . . .
H24 H 1.0383 0.1623 0.6557 0.023 Uiso 1 1 calc R U . . .
C25 C 0.9855(2) 0.19532(19) 0.78216(16) 0.0224(5) Uani 1 1 d . . . . .
H25 H 1.0285 0.1394 0.8227 0.027 Uiso 1 1 calc R U . . .
C26 C 0.9116(2) 0.2711(2) 0.80987(16) 0.0234(5) Uani 1 1 d . . . . .
H26 H 0.8948 0.2727 0.8712 0.028 Uiso 1 1 calc R U . . .
C27 C 0.9000(2) 0.76514(19) 0.88335(15) 0.0198(5) Uani 1 1 d . . . . .
C28 C 1.0179(2) 0.8539(2) 0.92078(16) 0.0256(5) Uani 1 1 d . . . . .
H28A H 1.0853 0.8414 0.8878 0.031 Uiso 1 1 calc R U . . .
H28B H 1.0519 0.8448 0.9895 0.031 Uiso 1 1 calc R U . . .
H28C H 0.9915 0.9320 0.9090 0.031 Uiso 1 1 calc R U . . .
C29 C 0.7927(2) 0.7869(2) 0.93330(17) 0.0286(6) Uani 1 1 d . . . . .
H29A H 0.7161 0.7326 0.9074 0.034 Uiso 1 1 calc R U . . .
H29B H 0.7696 0.8661 0.9223 0.034 Uiso 1 1 calc R U . . .
H29C H 0.8240 0.7758 1.0020 0.034 Uiso 1 1 calc R U . . .
C30 C 0.9400(2) 0.64375(19) 0.90696(16) 0.0227(5) Uani 1 1 d . . . . .
H30A H 0.8659 0.5868 0.8811 0.027 Uiso 1 1 calc R U . . .
H30B H 0.9681 0.6369 0.9763 0.027 Uiso 1 1 calc R U . . .
H30C H 1.0116 0.6298 0.8785 0.027 Uiso 1 1 calc R U . . .
C31 C 0.5628(2) 0.88709(18) 0.17185(15) 0.0182(5) Uani 1 1 d . . . . .
C32 C 0.5905(2) 0.7913(2) 0.10898(15) 0.0226(5) Uani 1 1 d . . . . .
H32A H 0.5460 0.7178 0.1214 0.027 Uiso 1 1 calc R U . . .
H32B H 0.6841 0.7852 0.1236 0.027 Uiso 1 1 calc R U . . .
H32C H 0.5591 0.8098 0.0417 0.027 Uiso 1 1 calc R U . . .
C33 C 0.4155(2) 0.8919(2) 0.15197(17) 0.0274(5) Uani 1 1 d . . . . .
H33A H 0.3796 0.9021 0.0836 0.033 Uiso 1 1 calc R U . . .
H33B H 0.3973 0.9568 0.1882 0.033 Uiso 1 1 calc R U . . .
H33C H 0.3757 0.8197 0.1714 0.033 Uiso 1 1 calc R U . . .
C34 C 0.6262(3) 1.0019(2) 0.14590(17) 0.0296(6) Uani 1 1 d . . . . .
H34A H 0.6076 1.0648 0.1841 0.036 Uiso 1 1 calc R U . . .
H34B H 0.5913 1.0156 0.0780 0.036 Uiso 1 1 calc R U . . .
H34C H 0.7203 0.9988 0.1590 0.036 Uiso 1 1 calc R U . . .
C35 C 0.7830(2) 0.39778(18) 0.23248(15) 0.0162(4) Uani 1 1 d . . . . .
C36 C 0.7302(2) 0.31334(17) 0.15542(13) 0.0118(4) Uani 1 1 d . . . . .
H36 H 0.7136 0.2329 0.1636 0.014 Uiso 1 1 calc R U . . .
C37 C 0.7071(2) 0.3676(2) 0.06719(16) 0.0266(5) Uani 1 1 d . . . . .
H37 H 0.6742 0.3264 0.0081 0.032 Uiso 1 1 calc R U . . .
C38 C 0.7355(2) 0.4837(2) 0.07336(17) 0.0278(5) Uani 1 1 d . . . . .
H38 H 0.7253 0.5315 0.0195 0.033 Uiso 1 1 calc R U . . .
C39 C 0.4835(2) 0.46180(19) 0.40447(16) 0.0204(5) Uani 1 1 d . . . . .
C40 C 0.4592(2) 0.57743(19) 0.42668(16) 0.0209(5) Uani 1 1 d . . . . .
H40 H 0.4318 0.6287 0.3763 0.025 Uiso 1 1 calc R U . . .
C41 C 0.5253(2) 0.3865(2) 0.48290(17) 0.0214(5) Uani 1 1 d . . . . .
H41 H 0.5422 0.3101 0.4702 0.026 Uiso 1 1 calc R U . . .
C42 C 0.4657(2) 0.4236(2) 0.31176(16) 0.0216(5) Uani 1 1 d . . . . .
C43 C 0.4229(2) 0.4954(2) 0.23223(17) 0.0246(5) Uani 1 1 d . . . . .
C44 C 0.4881(2) 0.3081(2) 0.29033(17) 0.0243(5) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.1.1'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N4 1.5955(18) . ?
S1 N1 1.6025(18) . ?
S2 C26 1.705(2) . ?
S2 C23 1.741(2) . ?
S3 C38 1.682(2) . ?
S3 C35 1.726(2) . ?
N1 C1 1.359(3) . ?
N2 C4 1.317(3) . ?
N2 C3 1.366(3) . ?
N3 C19 1.311(3) . ?
N3 C20 1.357(3) . ?
N4 C22 1.360(3) . ?
N5 C43 1.149(3) . ?
N6 C44 1.149(3) . ?
C1 C2 1.424(3) . ?
C1 C22 1.451(3) . ?
C2 C3 1.414(3) . ?
C2 C23 1.462(3) . ?
C3 C20 1.448(3) . ?
C4 C19 1.450(3) . ?
C4 C5 1.464(3) . ?
C5 C6 1.398(3) . ?
C5 C18 1.416(3) . ?
C6 C7 1.396(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(3) . ?
C7 C27 1.540(3) . ?
C8 C9 1.400(3) . ?
C8 H8 0.9500 . ?
C9 C18 1.419(3) . ?
C9 C10 1.438(3) . ?
C10 C11 1.352(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.438(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.405(3) . ?
C12 C17 1.415(3) . ?
C13 C14 1.392(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.398(3) . ?
C14 C31 1.537(3) . ?
C15 C16 1.394(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.407(3) . ?
C16 C19 1.459(3) . ?
C17 C18 1.434(3) . ?
C20 C21 1.409(3) . ?
C21 C22 1.415(3) . ?
C21 C35 1.462(3) . ?
C23 C24 1.378(3) . ?
C24 C25 1.413(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.360(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C30 1.529(3) . ?
C27 C28 1.537(3) . ?
C27 C29 1.540(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.532(3) . ?
C31 C34 1.533(3) . ?
C31 C33 1.535(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.451(3) . ?
C36 C37 1.403(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.355(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C42 1.375(3) . ?
C39 C41 1.443(3) . ?
C39 C40 1.444(3) . ?
C40 C41 1.339(3) 2_666 ?
C40 H40 0.9500 . ?
C41 C40 1.339(3) 2_666 ?
C41 H41 0.9500 . ?
C42 C43 1.431(3) . ?
C42 C44 1.433(3) . ?

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
N4 S1 N1 101.96(9) . . ?
C26 S2 C23 92.27(11) . . ?
C38 S3 C35 92.81(11) . . ?
C1 N1 S1 106.58(14) . . ?
C4 N2 C3 119.36(18) . . ?
C19 N3 C20 119.94(18) . . ?
C22 N4 S1 106.78(14) . . ?
N1 C1 C2 125.67(19) . . ?
N1 C1 C22 112.37(18) . . ?
C2 C1 C22 121.96(19) . . ?
C3 C2 C1 115.10(18) . . ?
C3 C2 C23 123.60(18) . . ?
C1 C2 C23 121.22(19) . . ?
N2 C3 C2 117.93(18) . . ?
N2 C3 C20 119.76(19) . . ?
C2 C3 C20 122.31(19) . . ?
N2 C4 C19 120.61(19) . . ?
N2 C4 C5 120.03(18) . . ?
C19 C4 C5 119.36(19) . . ?
C6 C5 C18 120.03(19) . . ?
C6 C5 C4 121.21(19) . . ?
C18 C5 C4 118.76(18) . . ?
C7 C6 C5 121.5(2) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C6 118.16(19) . . ?
C8 C7 C27 119.79(19) . . ?
C6 C7 C27 122.04(19) . . ?
C7 C8 C9 122.4(2) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C8 C9 C18 119.1(2) . . ?
C8 C9 C10 122.1(2) . . ?
C18 C9 C10 118.84(19) . . ?
C11 C10 C9 121.2(2) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 121.5(2) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C17 119.26(19) . . ?
C13 C12 C11 122.1(2) . . ?
C17 C12 C11 118.60(19) . . ?
C14 C13 C12 122.2(2) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C13 C14 C15 117.88(19) . . ?
C13 C14 C31 120.46(19) . . ?
C15 C14 C31 121.66(19) . . ?
C16 C15 C14 121.4(2) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 120.6(2) . . ?
C15 C16 C19 120.52(19) . . ?
C17 C16 C19 118.90(19) . . ?
C16 C17 C12 118.63(19) . . ?
C16 C17 C18 121.24(19) . . ?
C12 C17 C18 120.13(19) . . ?
C5 C18 C9 118.85(19) . . ?
C5 C18 C17 121.46(19) . . ?
C9 C18 C17 119.69(19) . . ?
N3 C19 C4 120.83(19) . . ?
N3 C19 C16 118.96(18) . . ?
C4 C19 C16 120.16(18) . . ?
N3 C20 C21 117.54(18) . . ?
N3 C20 C3 119.41(19) . . ?
C21 C20 C3 122.99(19) . . ?
C20 C21 C22 114.85(18) . . ?
C20 C21 C35 123.15(19) . . ?
C22 C21 C35 121.99(19) . . ?
N4 C22 C21 124.97(19) . . ?
N4 C22 C1 112.30(18) . . ?
C21 C22 C1 122.72(19) . . ?
C24 C23 C2 128.25(19) . . ?
C24 C23 S2 109.54(16) . . ?
C2 C23 S2 121.94(16) . . ?
C23 C24 C25 113.6(2) . . ?
C23 C24 H24 123.2 . . ?
C25 C24 H24 123.2 . . ?
C26 C25 C24 112.5(2) . . ?
C26 C25 H25 123.8 . . ?
C24 C25 H25 123.8 . . ?
C25 C26 S2 112.06(17) . . ?
C25 C26 H26 124.0 . . ?
S2 C26 H26 124.0 . . ?
C30 C27 C28 109.25(19) . . ?
C30 C27 C7 111.94(18) . . ?
C28 C27 C7 108.40(18) . . ?
C30 C27 C29 108.27(19) . . ?
C28 C27 C29 109.43(19) . . ?
C7 C27 C29 109.53(18) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C34 108.10(18) . . ?
C32 C31 C33 109.01(18) . . ?
C34 C31 C33 109.6(2) . . ?
C32 C31 C14 112.28(18) . . ?
C34 C31 C14 109.29(18) . . ?
C33 C31 C14 108.49(17) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C21 126.87(19) . . ?
C36 C35 S3 109.65(15) . . ?
C21 C35 S3 123.48(16) . . ?
C37 C36 C35 110.25(18) . . ?
C37 C36 H36 124.9 . . ?
C35 C36 H36 124.9 . . ?
C38 C37 C36 114.4(2) . . ?
C38 C37 H37 122.8 . . ?
C36 C37 H37 122.8 . . ?
C37 C38 S3 112.86(18) . . ?
C37 C38 H38 123.6 . . ?
S3 C38 H38 123.6 . . ?
C42 C39 C41 120.8(2) . . ?
C42 C39 C40 121.4(2) . . ?
C41 C39 C40 117.8(2) . . ?
C41 C40 C39 121.0(2) 2_666 . ?
C41 C40 H40 119.5 2_666 . ?
C39 C40 H40 119.5 . . ?
C40 C41 C39 121.1(2) 2_666 . ?
C40 C41 H41 119.4 2_666 . ?
C39 C41 H41 119.4 . . ?
C39 C42 C43 122.3(2) . . ?
C39 C42 C44 121.0(2) . . ?
C43 C42 C44 116.7(2) . . ?
N5 C43 C42 178.4(3) . . ?
N6 C44 C42 178.4(3) . . ?

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
N4 S1 N1 C1 -0.05(16) . . . . ?
N1 S1 N4 C22 0.30(16) . . . . ?
S1 N1 C1 C2 179.00(17) . . . . ?
S1 N1 C1 C22 -0.2(2) . . . . ?
N1 C1 C2 C3 177.97(19) . . . . ?
C22 C1 C2 C3 -2.9(3) . . . . ?
N1 C1 C2 C23 -5.2(3) . . . . ?
C22 C1 C2 C23 173.96(18) . . . . ?
C4 N2 C3 C2 -178.37(18) . . . . ?
C4 N2 C3 C20 1.5(3) . . . . ?
C1 C2 C3 N2 -177.82(17) . . . . ?
C23 C2 C3 N2 5.4(3) . . . . ?
C1 C2 C3 C20 2.3(3) . . . . ?
C23 C2 C3 C20 -174.48(19) . . . . ?
C3 N2 C4 C19 1.2(3) . . . . ?
C3 N2 C4 C5 -179.37(18) . . . . ?
N2 C4 C5 C6 2.9(3) . . . . ?
C19 C4 C5 C6 -177.66(18) . . . . ?
N2 C4 C5 C18 -176.93(18) . . . . ?
C19 C4 C5 C18 2.5(3) . . . . ?
C18 C5 C6 C7 -1.0(3) . . . . ?
C4 C5 C6 C7 179.24(19) . . . . ?
C5 C6 C7 C8 0.1(3) . . . . ?
C5 C6 C7 C27 -178.92(19) . . . . ?
C6 C7 C8 C9 0.9(3) . . . . ?
C27 C7 C8 C9 179.87(19) . . . . ?
C7 C8 C9 C18 -0.9(3) . . . . ?
C7 C8 C9 C10 178.7(2) . . . . ?
C8 C9 C10 C11 -178.5(2) . . . . ?
C18 C9 C10 C11 1.1(3) . . . . ?
C9 C10 C11 C12 -1.4(3) . . . . ?
C10 C11 C12 C13 -179.3(2) . . . . ?
C10 C11 C12 C17 -0.2(3) . . . . ?
C17 C12 C13 C14 -0.9(3) . . . . ?
C11 C12 C13 C14 178.17(19) . . . . ?
C12 C13 C14 C15 0.3(3) . . . . ?
C12 C13 C14 C31 179.83(19) . . . . ?
C13 C14 C15 C16 0.2(3) . . . . ?
C31 C14 C15 C16 -179.31(19) . . . . ?
C14 C15 C16 C17 -0.1(3) . . . . ?
C14 C15 C16 C19 179.07(19) . . . . ?
C15 C16 C17 C12 -0.5(3) . . . . ?
C19 C16 C17 C12 -179.72(18) . . . . ?
C15 C16 C17 C18 179.36(19) . . . . ?
C19 C16 C17 C18 0.2(3) . . . . ?
C13 C12 C17 C16 1.0(3) . . . . ?
C11 C12 C17 C16 -178.09(18) . . . . ?
C13 C12 C17 C18 -178.88(19) . . . . ?
C11 C12 C17 C18 2.0(3) . . . . ?
C6 C5 C18 C9 0.9(3) . . . . ?
C4 C5 C18 C9 -179.25(18) . . . . ?
C6 C5 C18 C17 -179.44(19) . . . . ?
C4 C5 C18 C17 0.4(3) . . . . ?
C8 C9 C18 C5 -0.1(3) . . . . ?
C10 C9 C18 C5 -179.68(19) . . . . ?
C8 C9 C18 C17 -179.68(19) . . . . ?
C10 C9 C18 C17 0.7(3) . . . . ?
C16 C17 C18 C5 -1.8(3) . . . . ?
C12 C17 C18 C5 178.12(19) . . . . ?
C16 C17 C18 C9 177.85(19) . . . . ?
C12 C17 C18 C9 -2.3(3) . . . . ?
C20 N3 C19 C4 0.3(3) . . . . ?
C20 N3 C19 C16 -177.31(18) . . . . ?
N2 C4 C19 N3 -2.2(3) . . . . ?
C5 C4 C19 N3 178.33(18) . . . . ?
N2 C4 C19 C16 175.35(18) . . . . ?
C5 C4 C19 C16 -4.1(3) . . . . ?
C15 C16 C19 N3 1.2(3) . . . . ?
C17 C16 C19 N3 -179.64(18) . . . . ?
C15 C16 C19 C4 -176.43(18) . . . . ?
C17 C16 C19 C4 2.8(3) . . . . ?
C19 N3 C20 C21 179.69(18) . . . . ?
C19 N3 C20 C3 2.4(3) . . . . ?
N2 C3 C20 N3 -3.4(3) . . . . ?
C2 C3 C20 N3 176.48(18) . . . . ?
N2 C3 C20 C21 179.48(18) . . . . ?
C2 C3 C20 C21 -0.6(3) . . . . ?
N3 C20 C21 C22 -177.69(18) . . . . ?
C3 C20 C21 C22 -0.5(3) . . . . ?
N3 C20 C21 C35 1.7(3) . . . . ?
C3 C20 C21 C35 178.87(19) . . . . ?
S1 N4 C22 C21 178.82(17) . . . . ?
S1 N4 C22 C1 -0.4(2) . . . . ?
C20 C21 C22 N4 -179.30(19) . . . . ?
C35 C21 C22 N4 1.3(3) . . . . ?
C20 C21 C22 C1 -0.1(3) . . . . ?
C35 C21 C22 C1 -179.50(18) . . . . ?
N1 C1 C22 N4 0.4(2) . . . . ?
C2 C1 C22 N4 -178.79(18) . . . . ?
N1 C1 C22 C21 -178.84(18) . . . . ?
C2 C1 C22 C21 1.9(3) . . . . ?
C3 C2 C23 C24 -162.2(2) . . . . ?
C1 C2 C23 C24 21.3(3) . . . . ?
C3 C2 C23 S2 24.5(3) . . . . ?
C1 C2 C23 S2 -152.09(16) . . . . ?
C26 S2 C23 C24 -1.97(17) . . . . ?
C26 S2 C23 C2 172.50(18) . . . . ?
C2 C23 C24 C25 -172.9(2) . . . . ?
S2 C23 C24 C25 1.2(2) . . . . ?
C23 C24 C25 C26 0.6(3) . . . . ?
C24 C25 C26 S2 -2.1(3) . . . . ?
C23 S2 C26 C25 2.35(19) . . . . ?
C8 C7 C27 C30 176.66(19) . . . . ?
C6 C7 C27 C30 -4.4(3) . . . . ?
C8 C7 C27 C28 -62.8(3) . . . . ?
C6 C7 C27 C28 116.2(2) . . . . ?
C8 C7 C27 C29 56.6(3) . . . . ?
C6 C7 C27 C29 -124.5(2) . . . . ?
C13 C14 C31 C32 173.48(19) . . . . ?
C15 C14 C31 C32 -7.0(3) . . . . ?
C13 C14 C31 C34 53.5(3) . . . . ?
C15 C14 C31 C34 -126.9(2) . . . . ?
C13 C14 C31 C33 -66.0(2) . . . . ?
C15 C14 C31 C33 113.6(2) . . . . ?
C20 C21 C35 C36 -151.9(2) . . . . ?
C22 C21 C35 C36 27.4(3) . . . . ?
C20 C21 C35 S3 26.6(3) . . . . ?
C22 C21 C35 S3 -154.06(17) . . . . ?
C38 S3 C35 C36 -2.41(17) . . . . ?
C38 S3 C35 C21 178.85(19) . . . . ?
C21 C35 C36 C37 -178.8(2) . . . . ?
S3 C35 C36 C37 2.5(2) . . . . ?
C35 C36 C37 C38 -1.4(3) . . . . ?
C36 C37 C38 S3 -0.4(3) . . . . ?
C35 S3 C38 C37 1.7(2) . . . . ?
C42 C39 C40 C41 178.9(2) . . . 2_666 ?
C41 C39 C40 C41 -0.2(3) . . . 2_666 ?
C42 C39 C41 C40 -178.9(2) . . . 2_666 ?
C40 C39 C41 C40 0.2(3) . . . 2_666 ?
C41 C39 C42 C43 179.3(2) . . . . ?
C40 C39 C42 C43 0.2(3) . . . . ?
C41 C39 C42 C44 0.1(3) . . . . ?
C40 C39 C42 C44 -179.0(2) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
