# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1835393'
_audit_update_record             
;
2018-04-07 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H13 N5 O2 S2, C3 H7 N O'
_chemical_formula_sum            'C24 H20 N6 O3 S2'
_chemical_formula_weight         504.58

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   21.6495(7)
_cell_length_b                   7.3556(3)
_cell_length_c                   30.0659(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.501(3)
_cell_angle_gamma                90
_cell_volume                     4655.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4108
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      23.99

_exptl_crystal_description       Block
_exptl_crystal_colour            'Light Yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_F_000             2096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.269
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'X-calibur S oxford'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9722
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.933
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_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             4108
_reflns_number_gt                3385
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0395P)²+3.8161P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4108
_refine_ls_number_parameters     366
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1093
_refine_ls_wR_factor_gt          0.1032
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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_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
C8 C 0.73883(11) 0.0790(4) 0.70043(8) 0.0479(6) Uani 1 1 d . . . . .
C9 C 0.74734(10) 0.0980(3) 0.65267(7) 0.0428(5) Uani 1 1 d . . . . .
C10 C 0.80659(11) 0.0643(4) 0.64476(8) 0.0556(7) Uani 1 1 d . . . . .
H10 H 0.8405 0.0311 0.6686 0.067 Uiso 1 1 calc R U . . .
C11 C 0.81427(11) 0.0812(4) 0.60081(9) 0.0612(7) Uani 1 1 d . . . . .
H11 H 0.8539 0.0635 0.5945 0.073 Uiso 1 1 calc R U . . .
C12 C 0.76263(11) 0.1245(4) 0.56642(8) 0.0528(6) Uani 1 1 d . . . . .
H12 H 0.7665 0.1344 0.5363 0.063 Uiso 1 1 calc R U . . .
C13 C 0.70489(10) 0.1533(3) 0.57725(7) 0.0409(5) Uani 1 1 d . . . . .
C14 C 0.64730(11) 0.1883(3) 0.53972(7) 0.0420(5) Uani 1 1 d . . . . .
C15 C 0.53509(10) 0.2543(3) 0.52351(7) 0.0384(5) Uani 1 1 d . . . . .
C21 C 0.44357(11) 0.2483(3) 0.45965(7) 0.0415(5) Uani 1 1 d . . . . .
C20 C 0.39400(12) 0.2400(4) 0.42060(8) 0.0516(6) Uani 1 1 d . . . . .
H20 H 0.4015 0.2041 0.3927 0.062 Uiso 1 1 calc R U . . .
C19 C 0.33423(12) 0.2856(4) 0.42424(9) 0.0573(7) Uani 1 1 d . . . . .
H19 H 0.3008 0.2810 0.3984 0.069 Uiso 1 1 calc R U . . .
C18 C 0.32259(12) 0.3389(4) 0.46600(9) 0.0572(7) Uani 1 1 d . . . . .
H18 H 0.2816 0.3700 0.4678 0.069 Uiso 1 1 calc R U . . .
C17 C 0.37128(12) 0.3456(4) 0.50451(8) 0.0532(6) Uani 1 1 d . . . . .
H17 H 0.3632 0.3798 0.5324 0.064 Uiso 1 1 calc R U . . .
C16 C 0.43245(11) 0.3013(3) 0.50164(7) 0.0410(5) Uani 1 1 d . . . . .
C7 C 0.66578(10) 0.1126(3) 0.74926(7) 0.0412(5) Uani 1 1 d . . . . .
C6 C 0.60726(11) 0.1289(3) 0.79960(7) 0.0443(5) Uani 1 1 d . . . . .
C5 C 0.55438(12) 0.1588(4) 0.81733(8) 0.0571(7) Uani 1 1 d . . . . .
H5 H 0.5163 0.1987 0.7986 0.068 Uiso 1 1 calc R U . . .
C4 C 0.55932(14) 0.1285(4) 0.86312(9) 0.0625(7) Uani 1 1 d . . . . .
H4 H 0.5241 0.1479 0.8753 0.075 Uiso 1 1 calc R U . . .
C3 C 0.61551(14) 0.0697(4) 0.89154(8) 0.0589(7) Uani 1 1 d . . . . .
H3 H 0.6176 0.0506 0.9224 0.071 Uiso 1 1 calc R U . . .
C2 C 0.66802(12) 0.0393(4) 0.87476(8) 0.0544(6) Uani 1 1 d . . . . .
H2 H 0.7057 -0.0016 0.8938 0.065 Uiso 1 1 calc R U . . .
C1 C 0.66389(11) 0.0708(3) 0.82860(7) 0.0452(6) Uani 1 1 d . . . . .
N2 N 0.68093(8) 0.1241(3) 0.70705(6) 0.0446(5) Uani 1 1 d . . . . .
H2A H 0.6523 0.1616 0.6840 0.054 Uiso 1 1 calc R U . . .
N3 N 0.69666(8) 0.1432(3) 0.61998(6) 0.0390(4) Uani 1 1 d . . . . .
N4 N 0.59373(8) 0.2365(3) 0.55292(6) 0.0407(4) Uani 1 1 d . . . . .
H4A H 0.5967 0.2573 0.5815 0.049 Uiso 1 1 calc R U . . .
N5 N 0.48585(8) 0.3029(3) 0.53778(6) 0.0422(4) Uani 1 1 d . . . . .
N1 N 0.60987(8) 0.1522(3) 0.75406(6) 0.0448(5) Uani 1 1 d . . . . .
O1 O 0.78178(8) 0.0235(3) 0.73077(6) 0.0706(6) Uani 1 1 d . . . . .
O2 O 0.64902(8) 0.1691(3) 0.49973(5) 0.0562(5) Uani 1 1 d . . . . .
S2 S 0.52335(3) 0.20150(9) 0.46540(2) 0.04539(18) Uani 1 1 d . . . . .
S1 S 0.72182(3) 0.04332(10) 0.79794(2) 0.0533(2) Uani 1 1 d . . . . .
O3A O 0.5921(11) 0.336(4) 0.6447(9) 0.062(5) Uani 0.464(6) 1 d . . P A 1
N6A N 0.5404(9) 0.580(3) 0.6701(6) 0.042(3) Uani 0.464(6) 1 d . . P A 1
C24B C 0.5928(2) 0.4671(7) 0.67624(16) 0.0475(15) Uani 0.536(6) 1 d . . P A 2
H24B H 0.6321 0.4634 0.6971 0.057 Uiso 0.536(6) 1 calc R U P A 2
C22B C 0.4904(3) 0.6000(9) 0.6463(2) 0.0654(18) Uani 0.536(6) 1 d . . P A 2
H22D H 0.4933 0.5314 0.6197 0.098 Uiso 0.536(6) 1 calc R U P A 2
H22E H 0.4776 0.7223 0.6375 0.098 Uiso 0.536(6) 1 calc R U P A 2
H22F H 0.4597 0.5448 0.6605 0.098 Uiso 0.536(6) 1 calc R U P A 2
C24A C 0.5453(3) 0.4614(9) 0.64102(17) 0.0495(18) Uani 0.464(6) 1 d . . P A 1
H24A H 0.5135 0.4594 0.6142 0.059 Uiso 0.464(6) 1 calc R U P A 1
C23B C 0.5670(4) 0.7443(11) 0.7110(3) 0.105(3) Uani 0.536(6) 1 d . . P A 2
H23D H 0.5343 0.7499 0.7277 0.157 Uiso 0.536(6) 1 calc R U P A 2
H23E H 0.5681 0.8569 0.6950 0.157 Uiso 0.536(6) 1 calc R U P A 2
H23F H 0.6073 0.7243 0.7318 0.157 Uiso 0.536(6) 1 calc R U P A 2
C22A C 0.5943(4) 0.5972(12) 0.7126(3) 0.092(3) Uani 0.464(6) 1 d . . P A 1
H22A H 0.5783 0.5743 0.7393 0.138 Uiso 0.464(6) 1 calc R U P A 1
H22B H 0.6117 0.7177 0.7142 0.138 Uiso 0.464(6) 1 calc R U P A 1
H22C H 0.6268 0.5103 0.7111 0.138 Uiso 0.464(6) 1 calc R U P A 1
C23A C 0.4911(5) 0.7123(17) 0.6672(3) 0.135(5) Uani 0.464(6) 1 d . . P A 1
H23A H 0.4681 0.7246 0.6359 0.202 Uiso 0.464(6) 1 calc R U P A 1
H23B H 0.5094 0.8273 0.6782 0.202 Uiso 0.464(6) 1 calc R U P A 1
H23C H 0.4626 0.6736 0.6855 0.202 Uiso 0.464(6) 1 calc R U P A 1
O3B O 0.5810(9) 0.349(3) 0.6484(7) 0.046(2) Uani 0.536(6) 1 d . . P A 2
N6B N 0.5543(8) 0.602(3) 0.6797(5) 0.038(2) Uani 0.536(6) 1 d . . P A 2


_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
C8 O1 1.211(3) . ?
C8 N2 1.355(3) . ?
C8 C9 1.497(3) . ?
C9 N3 1.333(3) . ?
C9 C10 1.380(3) . ?
C10 C11 1.375(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.371(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(3) . ?
C12 H12 0.9300 . ?
C13 N3 1.340(3) . ?
C13 C14 1.496(3) . ?
C14 O2 1.220(2) . ?
C14 N4 1.358(3) . ?
C15 N5 1.289(3) . ?
C15 N4 1.373(3) . ?
C15 S2 1.750(2) . ?
C21 C20 1.395(3) . ?
C21 C16 1.395(3) . ?
C21 S2 1.730(2) . ?
C20 C19 1.366(3) . ?
C20 H20 0.9300 . ?
C19 C18 1.393(4) . ?
C19 H19 0.9300 . ?
C18 C17 1.373(3) . ?
C18 H18 0.9300 . ?
C17 C16 1.386(3) . ?
C17 H17 0.9300 . ?
C16 N5 1.389(3) . ?
C7 N1 1.285(3) . ?
C7 N2 1.385(3) . ?
C7 S1 1.745(2) . ?
C6 C5 1.389(3) . ?
C6 N1 1.394(3) . ?
C6 C1 1.395(3) . ?
C5 C4 1.374(3) . ?
C5 H5 0.9300 . ?
C4 C3 1.383(4) . ?
C4 H4 0.9300 . ?
C3 C2 1.365(4) . ?
C3 H3 0.9300 . ?
C2 C1 1.389(3) . ?
C2 H2 0.9300 . ?
C1 S1 1.733(2) . ?
N2 H2A 0.8600 . ?
N4 H4A 0.8600 . ?
O3A C24A 1.35(2) . ?
N6A C24A 1.26(2) . ?
N6A C23A 1.43(3) . ?
N6A C22A 1.520(12) . ?
C24B O3B 1.19(2) . ?
C24B N6B 1.32(2) . ?
C24B H24B 0.9300 . ?
C22B N6B 1.506(12) . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?
C24A H24A 0.9300 . ?
C23B N6B 1.389(17) . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 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
O1 C8 N2 123.1(2) . . ?
O1 C8 C9 120.6(2) . . ?
N2 C8 C9 116.32(19) . . ?
N3 C9 C10 123.8(2) . . ?
N3 C9 C8 117.79(18) . . ?
C10 C9 C8 118.4(2) . . ?
C11 C10 C9 118.4(2) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C12 C11 C10 119.0(2) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C11 C12 C13 118.8(2) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
N3 C13 C12 123.3(2) . . ?
N3 C13 C14 117.32(18) . . ?
C12 C13 C14 119.35(19) . . ?
O2 C14 N4 122.9(2) . . ?
O2 C14 C13 120.8(2) . . ?
N4 C14 C13 116.30(18) . . ?
N5 C15 N4 121.61(18) . . ?
N5 C15 S2 117.09(17) . . ?
N4 C15 S2 121.24(15) . . ?
C20 C21 C16 120.8(2) . . ?
C20 C21 S2 129.01(18) . . ?
C16 C21 S2 110.15(16) . . ?
C19 C20 C21 118.6(2) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
C20 C19 C18 121.0(2) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C17 C18 C19 120.4(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C17 C16 119.7(2) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C16 N5 125.6(2) . . ?
C17 C16 C21 119.4(2) . . ?
N5 C16 C21 114.99(19) . . ?
N1 C7 N2 121.30(19) . . ?
N1 C7 S1 117.42(16) . . ?
N2 C7 S1 121.28(16) . . ?
C5 C6 N1 125.7(2) . . ?
C5 C6 C1 119.4(2) . . ?
N1 C6 C1 114.84(19) . . ?
C4 C5 C6 118.7(2) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C5 C4 C3 121.4(2) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C2 C3 C4 120.7(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C2 C1 118.5(2) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C1 C6 121.2(2) . . ?
C2 C1 S1 128.77(19) . . ?
C6 C1 S1 110.04(16) . . ?
C8 N2 C7 122.98(18) . . ?
C8 N2 H2A 118.5 . . ?
C7 N2 H2A 118.5 . . ?
C9 N3 C13 116.75(18) . . ?
C14 N4 C15 124.12(18) . . ?
C14 N4 H4A 117.9 . . ?
C15 N4 H4A 117.9 . . ?
C15 N5 C16 109.82(18) . . ?
C7 N1 C6 109.73(18) . . ?
C21 S2 C15 87.96(10) . . ?
C1 S1 C7 87.96(10) . . ?
C24A N6A C23A 127.7(12) . . ?
C24A N6A C22A 117.8(19) . . ?
C23A N6A C22A 114.3(15) . . ?
O3B C24B N6B 124.6(11) . . ?
O3B C24B H24B 117.7 . . ?
N6B C24B H24B 117.7 . . ?
N6B C22B H22D 109.5 . . ?
N6B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
N6B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
N6A C24A O3A 126.8(15) . . ?
N6A C24A H24A 116.6 . . ?
O3A C24A H24A 116.6 . . ?
N6B C23B H23D 109.5 . . ?
N6B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
N6B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
N6A C22A H22A 109.5 . . ?
N6A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
N6A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
N6A C23A H23A 109.5 . . ?
N6A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
N6A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C24B N6B C23B 126.2(10) . . ?
C24B N6B C22B 116.0(11) . . ?
C23B N6B C22B 117.8(15) . . ?

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
O1 C8 C9 N3 173.7(2) . . . . ?
N2 C8 C9 N3 -5.2(3) . . . . ?
O1 C8 C9 C10 -4.9(4) . . . . ?
N2 C8 C9 C10 176.1(2) . . . . ?
N3 C9 C10 C11 1.2(4) . . . . ?
C8 C9 C10 C11 179.8(2) . . . . ?
C9 C10 C11 C12 -2.2(4) . . . . ?
C10 C11 C12 C13 1.3(4) . . . . ?
C11 C12 C13 N3 0.8(4) . . . . ?
C11 C12 C13 C14 -175.9(2) . . . . ?
N3 C13 C14 O2 -167.6(2) . . . . ?
C12 C13 C14 O2 9.4(3) . . . . ?
N3 C13 C14 N4 10.5(3) . . . . ?
C12 C13 C14 N4 -172.5(2) . . . . ?
C16 C21 C20 C19 0.3(4) . . . . ?
S2 C21 C20 C19 -179.3(2) . . . . ?
C21 C20 C19 C18 -0.2(4) . . . . ?
C20 C19 C18 C17 -0.3(4) . . . . ?
C19 C18 C17 C16 0.8(4) . . . . ?
C18 C17 C16 N5 179.8(2) . . . . ?
C18 C17 C16 C21 -0.7(4) . . . . ?
C20 C21 C16 C17 0.2(3) . . . . ?
S2 C21 C16 C17 179.82(19) . . . . ?
C20 C21 C16 N5 179.7(2) . . . . ?
S2 C21 C16 N5 -0.7(3) . . . . ?
N1 C6 C5 C4 179.6(3) . . . . ?
C1 C6 C5 C4 -0.6(4) . . . . ?
C6 C5 C4 C3 0.1(5) . . . . ?
C5 C4 C3 C2 -0.2(5) . . . . ?
C4 C3 C2 C1 0.7(4) . . . . ?
C3 C2 C1 C6 -1.2(4) . . . . ?
C3 C2 C1 S1 -179.6(2) . . . . ?
C5 C6 C1 C2 1.1(4) . . . . ?
N1 C6 C1 C2 -179.0(2) . . . . ?
C5 C6 C1 S1 179.8(2) . . . . ?
N1 C6 C1 S1 -0.4(3) . . . . ?
O1 C8 N2 C7 0.7(4) . . . . ?
C9 C8 N2 C7 179.6(2) . . . . ?
N1 C7 N2 C8 -178.2(2) . . . . ?
S1 C7 N2 C8 1.6(3) . . . . ?
C10 C9 N3 C13 0.8(4) . . . . ?
C8 C9 N3 C13 -177.7(2) . . . . ?
C12 C13 N3 C9 -1.9(3) . . . . ?
C14 C13 N3 C9 175.0(2) . . . . ?
O2 C14 N4 C15 5.5(4) . . . . ?
C13 C14 N4 C15 -172.6(2) . . . . ?
N5 C15 N4 C14 -179.1(2) . . . . ?
S2 C15 N4 C14 4.0(3) . . . . ?
N4 C15 N5 C16 -176.99(19) . . . . ?
S2 C15 N5 C16 0.1(2) . . . . ?
C17 C16 N5 C15 179.9(2) . . . . ?
C21 C16 N5 C15 0.4(3) . . . . ?
N2 C7 N1 C6 179.9(2) . . . . ?
S1 C7 N1 C6 0.0(3) . . . . ?
C5 C6 N1 C7 -179.9(3) . . . . ?
C1 C6 N1 C7 0.2(3) . . . . ?
C20 C21 S2 C15 -179.9(2) . . . . ?
C16 C21 S2 C15 0.57(17) . . . . ?
N5 C15 S2 C21 -0.39(19) . . . . ?
N4 C15 S2 C21 176.68(19) . . . . ?
C2 C1 S1 C7 178.8(3) . . . . ?
C6 C1 S1 C7 0.27(19) . . . . ?
N1 C7 S1 C1 -0.2(2) . . . . ?
N2 C7 S1 C1 180.0(2) . . . . ?
C23A N6A C24A O3A -179(2) . . . . ?
C22A N6A C24A O3A 5(3) . . . . ?
O3B C24B N6B C23B -178.4(18) . . . . ?
O3B C24B N6B C22B 2(2) . . . . ?

_refine_diff_density_max         0.181
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.046

