# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_nlthrhod
_database_code_depnum_ccdc_archive 'CCDC 1450681'
_audit_update_record             
;
2016-01-29 deposited with the CCDC.
2016-04-08 downloaded from the CCDC.
;

_audit_creation_date             2015-11-04T15:23:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C33 H32 N5 O4 S'
_chemical_formula_sum            'C33 H32 N5 O4 S'
_chemical_formula_weight         594.7

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'p 21/n'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.4023(14)
_cell_length_b                   11.8559(7)
_cell_length_c                   18.238(2)
_cell_angle_alpha                90
_cell_angle_beta                 114.583(14)
_cell_angle_gamma                90
_cell_volume                     3028.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  goniometer
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_number            8369
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         96.15
_diffrn_reflns_theta_max         98.96
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.693
_reflns_number_total             5563
_reflns_number_gt                3631
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0662P)²+1.8630P] 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     none
_refine_ls_number_reflns         5563
_refine_ls_number_parameters     392
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.1723
_refine_ls_wR_factor_gt          0.147
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.048

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
S001 S 0.35020(6) -0.00367(6) 0.42751(5) 0.0473(2) Uani 1 1 d . . .
O002 O 0.22466(14) 0.38627(16) 0.64736(17) 0.0580(7) Uani 1 1 d . . .
O003 O 0.51969(15) -0.02709(17) 0.70527(15) 0.0536(7) Uani 1 1 d . . .
N5 N 0.40888(16) 0.11808(18) 0.66248(15) 0.0381(6) Uani 1 1 d . . .
C2 C 0.36902(19) 0.2078(2) 0.69708(18) 0.0357(7) Uani 1 1 d . . .
N4 N 0.38479(16) 0.09252(19) 0.58396(16) 0.0397(6) Uani 1 1 d . . .
C10 C 0.2921(2) 0.0211(2) 0.3256(2) 0.0439(8) Uani 1 1 d . . .
C1 C 0.2002(2) 0.2773(2) 0.65734(19) 0.0395(8) Uani 1 1 d . . .
C5 C 0.38431(19) 0.3256(2) 0.67218(18) 0.0375(7) Uani 1 1 d . . .
N10 N 0.2970(2) -0.0616(3) 0.2706(2) 0.0596(9) Uani 1 1 d . . .
O011 O 0.3423(2) -0.1482(2) 0.2988(2) 0.0766(9) Uani 1 1 d . . .
C3 C 0.4705(2) 0.3595(2) 0.6723(2) 0.0470(8) Uani 1 1 d . . .
H3 H 0.52 0.3075 0.6868 0.056 Uiso 1 1 calc R . .
N1 N -0.0209(2) 0.1460(3) 0.6463(3) 0.0821(13) Uani 1 1 d . . .
C014 C 0.3036(2) 0.1196(2) 0.44581(19) 0.0402(7) Uani 1 1 d . . .
C015 C 0.26401(19) 0.1895(2) 0.67637(18) 0.0348(7) Uani 1 1 d . . .
C016 C 0.2288(2) 0.0830(2) 0.6838(2) 0.0509(9) Uani 1 1 d . . .
C017 C 0.3138(2) 0.4060(2) 0.6499(2) 0.0431(8) Uani 1 1 d . . .
C018 C 0.4286(2) 0.1858(2) 0.78643(19) 0.0411(8) Uani 1 1 d . . .
C019 C 0.1062(2) 0.2647(2) 0.6458(2) 0.0439(8) Uani 1 1 d . . .
H019 H 0.066 0.3272 0.6328 0.053 Uiso 1 1 calc R . .
O10 O 0.2551(2) -0.0413(3) 0.19854(18) 0.0843(10) Uani 1 1 d . . .
C021 C 0.4930(2) 0.0994(2) 0.79786(19) 0.0431(8) Uani 1 1 d . . .
C022 C 0.48007(19) 0.0527(2) 0.7201(2) 0.0415(8) Uani 1 1 d . . .
C023 C 0.3262(2) 0.5146(2) 0.6288(2) 0.0519(9) Uani 1 1 d . . .
H023 H 0.2758 0.5656 0.6135 0.062 Uiso 1 1 calc R . .
C13 C 0.3254(2) 0.1528(2) 0.5281(2) 0.0402(7) Uani 1 1 d . . .
C025 C 0.2488(2) 0.1747(2) 0.3765(2) 0.0487(9) Uani 1 1 d . . .
H025 H 0.2186 0.2431 0.3753 0.058 Uiso 1 1 calc R . .
C026 C 0.0710(2) 0.1591(3) 0.6534(2) 0.0506(9) Uani 1 1 d . . .
C027 C 0.4857(2) 0.4670(3) 0.6519(2) 0.0536(9) Uani 1 1 d . . .
H027 H 0.5446 0.4856 0.6524 0.064 Uiso 1 1 calc R . .
C028 C 0.4139(2) 0.5490(2) 0.6303(2) 0.0515(9) Uani 1 1 d . . .
N2 N 0.4270(2) 0.6582(2) 0.6117(2) 0.0722(11) Uani 1 1 d . . .
C030 C 0.1353(2) 0.0689(3) 0.6718(3) 0.0592(11) Uani 1 1 d . . .
H030 H 0.1139 -0.0031 0.676 0.071 Uiso 1 1 calc R . .
C031 C 0.2425(2) 0.1178(3) 0.3070(2) 0.0499(9) Uani 1 1 d . . .
H031 H 0.2083 0.1439 0.2547 0.06 Uiso 1 1 calc R . .
C032 C 0.4242(3) 0.2404(3) 0.8511(2) 0.0591(10) Uani 1 1 d . . .
H032 H 0.3806 0.2983 0.8437 0.071 Uiso 1 1 calc R . .
C033 C 0.5561(3) 0.0663(3) 0.8749(2) 0.0606(11) Uani 1 1 d . . .
H033 H 0.5996 0.0084 0.8824 0.073 Uiso 1 1 calc R . .
C034 C -0.0648(3) 0.0342(4) 0.6301(3) 0.0769(13) Uani 1 1 d . . .
H03A H -0.1199 0.0351 0.643 0.092 Uiso 1 1 calc R . .
H03B H -0.0195 -0.0197 0.6658 0.092 Uiso 1 1 calc R . .
C035 C 0.5126(3) 0.6927(3) 0.6031(3) 0.0761(13) Uani 1 1 d . . .
H03C H 0.567 0.6531 0.6427 0.091 Uiso 1 1 calc R . .
H03D H 0.5226 0.7728 0.6144 0.091 Uiso 1 1 calc R . .
C036 C 0.5521(3) 0.1211(4) 0.9388(2) 0.0805(15) Uani 1 1 d . . .
H036 H 0.594 0.1009 0.9909 0.097 Uiso 1 1 calc R . .
C037 C 0.3443(4) 0.7365(4) 0.5750(3) 0.0915(16) Uani 1 1 d . . .
H03E H 0.3586 0.7925 0.5428 0.11 Uiso 1 1 calc R . .
H03F H 0.2887 0.6944 0.5396 0.11 Uiso 1 1 calc R . .
C038 C 0.3231(4) 0.7934(4) 0.6371(4) 0.1049(19) Uani 1 1 d . . .
H03G H 0.27 0.8434 0.6118 0.157 Uiso 1 1 calc R . .
H03H H 0.3779 0.8358 0.6718 0.157 Uiso 1 1 calc R . .
H03I H 0.3077 0.7381 0.6682 0.157 Uiso 1 1 calc R . .
C039 C 0.4864(3) 0.2069(4) 0.9275(2) 0.0796(14) Uani 1 1 d . . .
H039 H 0.4842 0.2424 0.9722 0.096 Uiso 1 1 calc R . .
C040 C -0.0955(4) -0.0050(7) 0.5463(4) 0.148(3) Uani 1 1 d . . .
H04A H -0.1237 -0.0785 0.5406 0.221 Uiso 1 1 calc R . .
H04B H -0.0412 -0.0087 0.5333 0.221 Uiso 1 1 calc R . .
H04C H -0.1416 0.0467 0.5103 0.221 Uiso 1 1 calc R . .
C041 C 0.5084(5) 0.6700(5) 0.5203(4) 0.140(3) Uani 1 1 d . . .
H04D H 0.5667 0.6945 0.5182 0.209 Uiso 1 1 calc R . .
H04E H 0.4557 0.7105 0.4808 0.209 Uiso 1 1 calc R . .
H04F H 0.5 0.5907 0.5091 0.209 Uiso 1 1 calc R . .
C42 C -0.0826(4) 0.2426(5) 0.6319(6) 0.163(4) Uani 1 1 d . . .
H42A H -0.0414 0.3081 0.6497 0.196 Uiso 1 1 calc R . .
H42B H -0.1171 0.2493 0.5738 0.196 Uiso 1 1 calc R . .
C043 C -0.1473(4) 0.2523(5) 0.6629(4) 0.131(2) Uani 1 1 d . . .
H04G H -0.1804 0.3228 0.6463 0.196 Uiso 1 1 calc R . .
H04H H -0.1156 0.2499 0.7207 0.196 Uiso 1 1 calc R . .
H04I H -0.1921 0.1913 0.644 0.196 Uiso 1 1 calc R . .
H H 0.2923(19) 0.218(2) 0.5385(19) 0.043(8) Uiso 1 1 d . . .



#----------------------------------------------------------------------------#
#                   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
S001 C10 1.720(3) . ?
S001 C014 1.722(3) . ?
O002 C017 1.374(4) . ?
O002 C1 1.379(3) . ?
O003 C022 1.215(4) . ?
N5 N4 1.356(4) . ?
N5 C022 1.396(3) . ?
N5 C2 1.493(4) . ?
C2 C015 1.516(4) . ?
C2 C5 1.517(4) . ?
C2 C018 1.524(4) . ?
N4 C13 1.269(4) . ?
C10 C031 1.341(4) . ?
C10 N10 1.426(4) . ?
C1 C015 1.374(4) . ?
C1 C019 1.382(4) . ?
C5 C017 1.374(4) . ?
C5 C3 1.386(4) . ?
N10 O10 1.223(4) . ?
N10 O011 1.228(4) . ?
C3 C027 1.375(4) . ?
C3 H3 0.93 . ?
N1 C026 1.375(4) . ?
N1 C42 1.440(6) . ?
N1 C034 1.461(5) . ?
C014 C025 1.359(4) . ?
C014 C13 1.450(5) . ?
C015 C016 1.403(4) . ?
C016 C030 1.374(5) . ?
C017 C023 1.380(4) . ?
C018 C032 1.372(5) . ?
C018 C021 1.380(4) . ?
C019 C026 1.393(4) . ?
C019 H019 0.93 . ?
C021 C033 1.392(4) . ?
C021 C022 1.458(5) . ?
C023 C028 1.401(5) . ?
C023 H023 0.93 . ?
C13 H 0.99(3) . ?
C025 C031 1.404(5) . ?
C025 H025 0.93 . ?
C026 C030 1.401(4) . ?
C027 C028 1.399(5) . ?
C027 H027 0.93 . ?
C028 N2 1.375(4) . ?
N2 C035 1.450(5) . ?
N2 C037 1.491(5) . ?
C030 H030 0.93 . ?
C031 H031 0.93 . ?
C032 C039 1.380(5) . ?
C032 H032 0.93 . ?
C033 C036 1.357(6) . ?
C033 H033 0.93 . ?
C034 C040 1.476(8) . ?
C034 H03A 0.97 . ?
C034 H03B 0.97 . ?
C035 C041 1.509(7) . ?
C035 H03C 0.97 . ?
C035 H03D 0.97 . ?
C036 C039 1.389(6) . ?
C036 H036 0.93 . ?
C037 C038 1.466(7) . ?
C037 H03E 0.97 . ?
C037 H03F 0.97 . ?
C038 H03G 0.96 . ?
C038 H03H 0.96 . ?
C038 H03I 0.96 . ?
C039 H039 0.93 . ?
C040 H04A 0.96 . ?
C040 H04B 0.96 . ?
C040 H04C 0.96 . ?
C041 H04D 0.96 . ?
C041 H04E 0.96 . ?
C041 H04F 0.96 . ?
C42 C043 1.340(8) . ?
C42 H42A 0.97 . ?
C42 H42B 0.97 . ?
C043 H04G 0.96 . ?
C043 H04H 0.96 . ?
C043 H04I 0.96 . ?

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
C10 S001 C014 89.62(15) . . ?
C017 O002 C1 118.7(2) . . ?
N4 N5 C022 117.1(2) . . ?
N4 N5 C2 128.7(2) . . ?
C022 N5 C2 114.2(2) . . ?
N5 C2 C015 112.1(2) . . ?
N5 C2 C5 112.8(3) . . ?
C015 C2 C5 109.8(2) . . ?
N5 C2 C018 99.2(2) . . ?
C015 C2 C018 110.4(3) . . ?
C5 C2 C018 112.2(2) . . ?
C13 N4 N5 120.7(2) . . ?
C031 C10 N10 126.9(3) . . ?
C031 C10 S001 113.9(3) . . ?
N10 C10 S001 119.2(2) . . ?
C015 C1 O002 122.5(3) . . ?
C015 C1 C019 123.4(3) . . ?
O002 C1 C019 114.1(2) . . ?
C017 C5 C3 116.0(3) . . ?
C017 C5 C2 121.7(3) . . ?
C3 C5 C2 122.3(2) . . ?
O10 N10 O011 124.7(3) . . ?
O10 N10 C10 117.5(3) . . ?
O011 N10 C10 117.8(3) . . ?
C027 C3 C5 122.6(3) . . ?
C027 C3 H3 118.7 . . ?
C5 C3 H3 118.7 . . ?
C026 N1 C42 120.1(3) . . ?
C026 N1 C034 119.6(3) . . ?
C42 N1 C034 118.0(3) . . ?
C025 C014 C13 128.2(3) . . ?
C025 C014 S001 112.0(3) . . ?
C13 C014 S001 119.7(2) . . ?
C1 C015 C016 116.2(3) . . ?
C1 C015 C2 122.2(2) . . ?
C016 C015 C2 121.3(2) . . ?
C030 C016 C015 121.1(3) . . ?
O002 C017 C5 123.2(3) . . ?
O002 C017 C023 113.7(3) . . ?
C5 C017 C023 123.0(3) . . ?
C032 C018 C021 120.6(3) . . ?
C032 C018 C2 128.0(3) . . ?
C021 C018 C2 111.4(3) . . ?
C1 C019 C026 120.6(3) . . ?
C1 C019 H019 119.7 . . ?
C026 C019 H019 119.7 . . ?
C018 C021 C033 121.2(3) . . ?
C018 C021 C022 109.6(3) . . ?
C033 C021 C022 129.2(3) . . ?
O003 C022 N5 125.1(3) . . ?
O003 C022 C021 129.3(3) . . ?
N5 C022 C021 105.5(2) . . ?
C017 C023 C028 120.7(3) . . ?
C017 C023 H023 119.6 . . ?
C028 C023 H023 119.6 . . ?
N4 C13 C014 117.2(3) . . ?
N4 C13 H 123.0(18) . . ?
C014 C13 H 119.8(18) . . ?
C014 C025 C031 113.1(3) . . ?
C014 C025 H025 123.5 . . ?
C031 C025 H025 123.5 . . ?
N1 C026 C019 121.3(3) . . ?
N1 C026 C030 122.3(3) . . ?
C019 C026 C030 116.3(3) . . ?
C3 C027 C028 121.1(3) . . ?
C3 C027 H027 119.5 . . ?
C028 C027 H027 119.5 . . ?
N2 C028 C027 123.0(3) . . ?
N2 C028 C023 120.6(3) . . ?
C027 C028 C023 116.5(3) . . ?
C028 N2 C035 121.7(3) . . ?
C028 N2 C037 120.8(3) . . ?
C035 N2 C037 114.9(3) . . ?
C016 C030 C026 122.4(3) . . ?
C016 C030 H030 118.8 . . ?
C026 C030 H030 118.8 . . ?
C10 C031 C025 111.4(3) . . ?
C10 C031 H031 124.3 . . ?
C025 C031 H031 124.3 . . ?
C018 C032 C039 118.1(3) . . ?
C018 C032 H032 121 . . ?
C039 C032 H032 121 . . ?
C036 C033 C021 118.1(3) . . ?
C036 C033 H033 121 . . ?
C021 C033 H033 121 . . ?
N1 C034 C040 114.6(5) . . ?
N1 C034 H03A 108.6 . . ?
C040 C034 H03A 108.6 . . ?
N1 C034 H03B 108.6 . . ?
C040 C034 H03B 108.6 . . ?
H03A C034 H03B 107.6 . . ?
N2 C035 C041 113.3(4) . . ?
N2 C035 H03C 108.9 . . ?
C041 C035 H03C 108.9 . . ?
N2 C035 H03D 108.9 . . ?
C041 C035 H03D 108.9 . . ?
H03C C035 H03D 107.7 . . ?
C033 C036 C039 120.9(3) . . ?
C033 C036 H036 119.6 . . ?
C039 C036 H036 119.6 . . ?
C038 C037 N2 111.2(4) . . ?
C038 C037 H03E 109.4 . . ?
N2 C037 H03E 109.4 . . ?
C038 C037 H03F 109.4 . . ?
N2 C037 H03F 109.4 . . ?
H03E C037 H03F 108 . . ?
C037 C038 H03G 109.5 . . ?
C037 C038 H03H 109.5 . . ?
H03G C038 H03H 109.5 . . ?
C037 C038 H03I 109.5 . . ?
H03G C038 H03I 109.5 . . ?
H03H C038 H03I 109.5 . . ?
C032 C039 C036 121.2(4) . . ?
C032 C039 H039 119.4 . . ?
C036 C039 H039 119.4 . . ?
C034 C040 H04A 109.5 . . ?
C034 C040 H04B 109.5 . . ?
H04A C040 H04B 109.5 . . ?
C034 C040 H04C 109.5 . . ?
H04A C040 H04C 109.5 . . ?
H04B C040 H04C 109.5 . . ?
C035 C041 H04D 109.5 . . ?
C035 C041 H04E 109.5 . . ?
H04D C041 H04E 109.5 . . ?
C035 C041 H04F 109.5 . . ?
H04D C041 H04F 109.5 . . ?
H04E C041 H04F 109.5 . . ?
C043 C42 N1 122.7(6) . . ?
C043 C42 H42A 106.6 . . ?
N1 C42 H42A 106.6 . . ?
C043 C42 H42B 106.6 . . ?
N1 C42 H42B 106.6 . . ?
H42A C42 H42B 106.6 . . ?
C42 C043 H04G 109.5 . . ?
C42 C043 H04H 109.5 . . ?
H04G C043 H04H 109.5 . . ?
C42 C043 H04I 109.5 . . ?
H04G C043 H04I 109.5 . . ?
H04H C043 H04I 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
N4 N5 C2 C015 63.2(4) . . . . ?
C022 N5 C2 C015 -116.5(3) . . . . ?
N4 N5 C2 C5 -61.4(4) . . . . ?
C022 N5 C2 C5 118.9(3) . . . . ?
N4 N5 C2 C018 179.7(3) . . . . ?
C022 N5 C2 C018 0.0(3) . . . . ?
C022 N5 N4 C13 -175.2(3) . . . . ?
C2 N5 N4 C13 5.1(4) . . . . ?
C014 S001 C10 C031 1.3(3) . . . . ?
C014 S001 C10 N10 -175.9(3) . . . . ?
C017 O002 C1 C015 5.6(5) . . . . ?
C017 O002 C1 C019 -173.9(3) . . . . ?
N5 C2 C5 C017 137.7(3) . . . . ?
C015 C2 C5 C017 11.8(4) . . . . ?
C018 C2 C5 C017 -111.3(3) . . . . ?
N5 C2 C5 C3 -43.9(4) . . . . ?
C015 C2 C5 C3 -169.8(3) . . . . ?
C018 C2 C5 C3 67.1(4) . . . . ?
C031 C10 N10 O10 3.2(5) . . . . ?
S001 C10 N10 O10 -179.9(3) . . . . ?
C031 C10 N10 O011 -176.2(3) . . . . ?
S001 C10 N10 O011 0.7(4) . . . . ?
C017 C5 C3 C027 0.3(5) . . . . ?
C2 C5 C3 C027 -178.2(3) . . . . ?
C10 S001 C014 C025 -1.1(3) . . . . ?
C10 S001 C014 C13 179.2(3) . . . . ?
O002 C1 C015 C016 -179.3(3) . . . . ?
C019 C1 C015 C016 0.1(5) . . . . ?
O002 C1 C015 C2 7.0(5) . . . . ?
C019 C1 C015 C2 -173.6(3) . . . . ?
N5 C2 C015 C1 -141.0(3) . . . . ?
C5 C2 C015 C1 -14.8(4) . . . . ?
C018 C2 C015 C1 109.4(3) . . . . ?
N5 C2 C015 C016 45.7(4) . . . . ?
C5 C2 C015 C016 171.9(3) . . . . ?
C018 C2 C015 C016 -63.9(4) . . . . ?
C1 C015 C016 C030 0.5(6) . . . . ?
C2 C015 C016 C030 174.2(4) . . . . ?
C1 O002 C017 C5 -8.7(5) . . . . ?
C1 O002 C017 C023 172.0(3) . . . . ?
C3 C5 C017 O002 -179.4(3) . . . . ?
C2 C5 C017 O002 -0.9(5) . . . . ?
C3 C5 C017 C023 -0.1(5) . . . . ?
C2 C5 C017 C023 178.4(3) . . . . ?
N5 C2 C018 C032 -178.5(3) . . . . ?
C015 C2 C018 C032 -60.7(4) . . . . ?
C5 C2 C018 C032 62.2(5) . . . . ?
N5 C2 C018 C021 1.7(3) . . . . ?
C015 C2 C018 C021 119.6(3) . . . . ?
C5 C2 C018 C021 -117.6(3) . . . . ?
C015 C1 C019 C026 0.2(6) . . . . ?
O002 C1 C019 C026 179.6(3) . . . . ?
C032 C018 C021 C033 -0.9(5) . . . . ?
C2 C018 C021 C033 178.9(3) . . . . ?
C032 C018 C021 C022 177.4(3) . . . . ?
C2 C018 C021 C022 -2.8(4) . . . . ?
N4 N5 C022 O003 -2.4(4) . . . . ?
C2 N5 C022 O003 177.3(3) . . . . ?
N4 N5 C022 C021 178.7(3) . . . . ?
C2 N5 C022 C021 -1.6(3) . . . . ?
C018 C021 C022 O003 -176.1(3) . . . . ?
C033 C021 C022 O003 2.0(6) . . . . ?
C018 C021 C022 N5 2.7(3) . . . . ?
C033 C021 C022 N5 -179.2(3) . . . . ?
O002 C017 C023 C028 178.5(4) . . . . ?
C5 C017 C023 C028 -0.9(6) . . . . ?
N5 N4 C13 C014 180.0(3) . . . . ?
C025 C014 C13 N4 -174.4(3) . . . . ?
S001 C014 C13 N4 5.3(4) . . . . ?
C13 C014 C025 C031 -179.7(3) . . . . ?
S001 C014 C025 C031 0.6(4) . . . . ?
C42 N1 C026 C019 -0.9(8) . . . . ?
C034 N1 C026 C019 161.5(4) . . . . ?
C42 N1 C026 C030 176.5(6) . . . . ?
C034 N1 C026 C030 -21.1(7) . . . . ?
C1 C019 C026 N1 176.6(4) . . . . ?
C1 C019 C026 C030 -1.0(5) . . . . ?
C5 C3 C027 C028 0.6(6) . . . . ?
C3 C027 C028 N2 178.1(4) . . . . ?
C3 C027 C028 C023 -1.5(6) . . . . ?
C017 C023 C028 N2 -178.0(3) . . . . ?
C017 C023 C028 C027 1.7(6) . . . . ?
C027 C028 N2 C035 8.0(6) . . . . ?
C023 C028 N2 C035 -172.4(4) . . . . ?
C027 C028 N2 C037 168.9(4) . . . . ?
C023 C028 N2 C037 -11.5(6) . . . . ?
C015 C016 C030 C026 -1.4(7) . . . . ?
N1 C026 C030 C016 -175.9(5) . . . . ?
C019 C026 C030 C016 1.6(6) . . . . ?
N10 C10 C031 C025 175.8(3) . . . . ?
S001 C10 C031 C025 -1.2(4) . . . . ?
C014 C025 C031 C10 0.4(4) . . . . ?
C021 C018 C032 C039 0.5(6) . . . . ?
C2 C018 C032 C039 -179.3(3) . . . . ?
C018 C021 C033 C036 0.4(6) . . . . ?
C022 C021 C033 C036 -177.6(4) . . . . ?
C026 N1 C034 C040 -75.5(6) . . . . ?
C42 N1 C034 C040 87.3(7) . . . . ?
C028 N2 C035 C041 84.2(5) . . . . ?
C037 N2 C035 C041 -77.7(5) . . . . ?
C021 C033 C036 C039 0.6(7) . . . . ?
C028 N2 C037 C038 86.7(5) . . . . ?
C035 N2 C037 C038 -111.2(5) . . . . ?
C018 C032 C039 C036 0.5(7) . . . . ?
C033 C036 C039 C032 -1.1(7) . . . . ?
C026 N1 C42 C043 -145.0(7) . . . . ?
C034 N1 C42 C043 52.4(10) . . . . ?

