# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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 2041331'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-10-29 deposited with the CCDC.	2021-07-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H20 Ni S4, C8 H20 N'
_chemical_formula_sum            'C36 H40 N Ni S4'
_chemical_formula_weight         673.64

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           54
_space_group_name_H-M_alt        'P c c a'
_space_group_name_Hall           '-P 2a 2ac'

_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+1/2, -y, z'
'x+1/2, -y, -z+1/2'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x-1/2, y, z-1/2'
'x, -y, z-1/2'

_cell_length_a                   15.3812(4)
_cell_length_b                   7.9690(5)
_cell_length_c                   28.6691(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3514.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    48687
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.485

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             1420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.815
_shelx_estimated_absorpt_T_min   0.792
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(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  'Nonius Kappa CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            32833
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_av_R_equivalents  0.1810
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.925
_diffrn_reflns_theta_max         27.464
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4010
_reflns_number_gt                2772
_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       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
;
 DENZO-SCALEPACK Z. Otwinowski and W. Minor, " 
 Processing of X-ray Diffraction Data Collected in Oscillation Mode ", 
 Methods in Enzymology, Volume 276: Macromolecular Crystallography, 
 part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_computing_structure_solution    
; 
SUPERFLIP 
L. Palatinus and G. Chapuis, J. Appl. Crystallogr., 2007, 40, 786-790.
;
_computing_structure_refinement  
;
 SHELXL-2014/7 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
data collection was executed with a unit cell b axis twice as long. 
The data were transformed using a matrix.
Unfortunately, the frames of the data collection were not stored 
so data reduction could not be repeated with the smaller unit cell. 
Hence the high R(int).
The cation NEt4 is disordered over a twofold axis in the ratio 1:1
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1390P)²+16.0084P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     other
_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         4010
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.0895
_refine_ls_wR_factor_ref         0.2688
_refine_ls_wR_factor_gt          0.2391
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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_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
Ni Ni 0.750000 0.500000 0.29235(3) 0.0242(3) Uani 1 2 d S T P . .
S1 S 0.67279(9) 0.38077(18) 0.24021(4) 0.0283(4) Uani 1 1 d . . . . .
S2 S 0.81870(9) 0.63836(19) 0.34460(4) 0.0300(4) Uani 1 1 d . . . . .
C1 C 0.7155(4) 0.4474(7) 0.1871(2) 0.0289(12) Uani 1 1 d . . . . .
C2 C 0.6736(3) 0.3697(7) 0.14529(17) 0.0246(11) Uani 1 1 d . . . . .
C3 C 0.5833(4) 0.3561(7) 0.14301(18) 0.0289(12) Uani 1 1 d . . . . .
H3 H 0.548886 0.399966 0.167668 0.035 Uiso 1 1 calc R U . . .
C4 C 0.5432(4) 0.2800(8) 0.1056(2) 0.0328(13) Uani 1 1 d . . . . .
H4 H 0.481557 0.272770 0.104392 0.039 Uiso 1 1 calc R U . . .
C5 C 0.5931(4) 0.2139(8) 0.06964(19) 0.0342(13) Uani 1 1 d . . . . .
H5 H 0.565596 0.161198 0.043848 0.041 Uiso 1 1 calc R U . . .
C6 C 0.6829(4) 0.2246(8) 0.0713(2) 0.0366(14) Uani 1 1 d . . . . .
H6 H 0.717019 0.178682 0.046798 0.044 Uiso 1 1 calc R U . . .
C7 C 0.7227(4) 0.3021(8) 0.10865(19) 0.0305(12) Uani 1 1 d . . . . .
H7 H 0.784309 0.309819 0.109552 0.037 Uiso 1 1 calc R U . . .
C8 C 0.7802(4) 0.5619(7) 0.39785(17) 0.0266(11) Uani 1 1 d . . . . .
C9 C 0.8201(3) 0.6412(7) 0.43966(17) 0.0257(11) Uani 1 1 d . . . . .
C10 C 0.8555(4) 0.5459(8) 0.47588(19) 0.0340(13) Uani 1 1 d . . . . .
H10 H 0.852074 0.426942 0.474580 0.041 Uiso 1 1 calc R U . . .
C11 C 0.8953(4) 0.6220(9) 0.5136(2) 0.0405(15) Uani 1 1 d . . . . .
H11 H 0.919187 0.555037 0.537841 0.049 Uiso 1 1 calc R U . . .
C12 C 0.9005(4) 0.7936(9) 0.51617(18) 0.0354(14) Uani 1 1 d . . . . .
H12 H 0.927684 0.845363 0.542224 0.042 Uiso 1 1 calc R U . . .
C13 C 0.8660(4) 0.8916(8) 0.48058(19) 0.0356(13) Uani 1 1 d . . . . .
H13 H 0.869738 1.010473 0.482142 0.043 Uiso 1 1 calc R U . . .
C14 C 0.8262(4) 0.8149(8) 0.44278(19) 0.0327(13) Uani 1 1 d . . . . .
H14 H 0.802625 0.882329 0.418556 0.039 Uiso 1 1 calc R U . . .
N N 0.502(2) 0.8826(13) 0.2600(7) 0.047(6) Uani 0.5 1 d . . P A -1
C15 C 0.5487(19) 0.762(3) 0.2926(8) 0.057(6) Uani 0.5 1 d . . P A -1
H15A H 0.595034 0.703525 0.275055 0.068 Uiso 0.5 1 calc R U P A -1
H15B H 0.507099 0.676634 0.303973 0.068 Uiso 0.5 1 calc R U P A -1
C16 C 0.590(3) 0.854(9) 0.3350(13) 0.112(14) Uani 0.5 1 d . . P A -1
H16A H 0.575667 0.974090 0.333249 0.168 Uiso 0.5 1 calc R U P A -1
H16B H 0.652754 0.839289 0.334470 0.168 Uiso 0.5 1 calc R U P A -1
H16C H 0.565933 0.807364 0.363924 0.168 Uiso 0.5 1 calc R U P A -1
C17 C 0.441(2) 0.997(4) 0.2868(10) 0.066(9) Uani 0.5 1 d . . P A -1
H17A H 0.408989 1.069373 0.264520 0.079 Uiso 0.5 1 calc R U P A -1
H17B H 0.475979 1.071409 0.307268 0.079 Uiso 0.5 1 calc R U P A -1
C18 C 0.375(3) 0.896(7) 0.3171(15) 0.082(11) Uani 0.5 1 d . . P A -1
H18A H 0.406342 0.822319 0.338563 0.123 Uiso 0.5 1 calc R U P A -1
H18B H 0.337535 0.828245 0.296724 0.123 Uiso 0.5 1 calc R U P A -1
H18C H 0.338604 0.974224 0.335054 0.123 Uiso 0.5 1 calc R U P A -1
C19 C 0.453(3) 0.779(5) 0.2269(10) 0.084(10) Uani 0.5 1 d . . P A -1
H19A H 0.411014 0.710340 0.245065 0.101 Uiso 0.5 1 calc R U P A -1
H19B H 0.494426 0.699527 0.212347 0.101 Uiso 0.5 1 calc R U P A -1
C20 C 0.400(3) 0.867(9) 0.1856(13) 0.13(2) Uani 0.5 1 d . . P A -1
H20A H 0.350586 0.929895 0.198796 0.188 Uiso 0.5 1 calc R U P A -1
H20B H 0.377907 0.781927 0.164019 0.188 Uiso 0.5 1 calc R U P A -1
H20C H 0.438065 0.944846 0.168863 0.188 Uiso 0.5 1 calc R U P A -1
C21 C 0.566(2) 0.996(4) 0.2363(9) 0.058(7) Uani 0.5 1 d . . P A -1
H21A H 0.600085 1.053045 0.260926 0.070 Uiso 0.5 1 calc R U P A -1
H21B H 0.533045 1.083404 0.219451 0.070 Uiso 0.5 1 calc R U P A -1
C22 C 0.631(3) 0.918(5) 0.2017(14) 0.075(9) Uani 0.5 1 d . . P A -1
H22A H 0.670368 0.842475 0.218465 0.113 Uiso 0.5 1 calc R U P A -1
H22B H 0.664731 1.007458 0.186783 0.113 Uiso 0.5 1 calc R U P A -1
H22C H 0.599199 0.854795 0.177891 0.113 Uiso 0.5 1 calc R U P A -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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni S1 2.1325(14) 2_665 ?
Ni S1 2.1326(14) . ?
Ni S2 2.1392(14) . ?
Ni S2 2.1393(14) 2_665 ?
S1 C1 1.742(6) . ?
S2 C8 1.747(5) . ?
C1 C1 1.352(11) 2_665 ?
C1 C2 1.495(7) . ?
C2 C3 1.394(8) . ?
C2 C7 1.402(7) . ?
C3 C4 1.378(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(8) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C8 1.356(11) 2_665 ?
C8 C9 1.487(7) . ?
C9 C14 1.390(9) . ?
C9 C10 1.397(8) . ?
C10 C11 1.383(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(8) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
N C19 1.47(3) . ?
N C21 1.50(4) . ?
N C17 1.51(4) . ?
N C15 1.52(3) . ?
C15 C16 1.55(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.57(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.60(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.54(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

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
S1 Ni S1 90.99(7) 2_665 . ?
S1 Ni S2 89.21(5) 2_665 . ?
S1 Ni S2 174.61(6) . . ?
S1 Ni S2 174.61(6) 2_665 2_665 ?
S1 Ni S2 89.21(5) . 2_665 ?
S2 Ni S2 91.11(8) . 2_665 ?
C1 S1 Ni 105.5(2) . . ?
C8 S2 Ni 105.36(19) . . ?
C1 C1 C2 126.6(3) 2_665 . ?
C1 C1 S1 119.00(19) 2_665 . ?
C2 C1 S1 114.3(4) . . ?
C3 C2 C7 118.2(5) . . ?
C3 C2 C1 120.0(5) . . ?
C7 C2 C1 121.8(5) . . ?
C4 C3 C2 121.1(5) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.8(5) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 120.2(5) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 119.8(5) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C2 121.0(5) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C8 C8 C9 126.3(3) 2_665 . ?
C8 C8 S2 119.08(18) 2_665 . ?
C9 C8 S2 114.6(4) . . ?
C14 C9 C10 117.9(5) . . ?
C14 C9 C8 120.2(5) . . ?
C10 C9 C8 121.9(5) . . ?
C11 C10 C9 121.0(6) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C12 C11 C10 120.3(6) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 119.9(5) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 119.6(6) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C9 121.3(6) . . ?
C13 C14 H14 119.4 . . ?
C9 C14 H14 119.4 . . ?
C19 N C21 113(2) . . ?
C19 N C17 111(3) . . ?
C21 N C17 105.8(11) . . ?
C19 N C15 106.5(14) . . ?
C21 N C15 110(3) . . ?
C17 N C15 111.2(19) . . ?
N C15 C16 112(3) . . ?
N C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
N C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N C17 C18 112(3) . . ?
N C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
N C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N C19 C20 119(3) . . ?
N C19 H19A 107.5 . . ?
C20 C19 H19A 107.5 . . ?
N C19 H19B 107.5 . . ?
C20 C19 H19B 107.5 . . ?
H19A C19 H19B 107.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N C21 C22 119(3) . . ?
N C21 H21A 107.7 . . ?
C22 C21 H21A 107.7 . . ?
N C21 H21B 107.7 . . ?
C22 C21 H21B 107.7 . . ?
H21A C21 H21B 107.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
Ni S1 C1 C1 0.5(7) . . . 2_665 ?
Ni S1 C1 C2 176.6(4) . . . . ?
C1 C1 C2 C3 -139.9(8) 2_665 . . . ?
S1 C1 C2 C3 44.4(7) . . . . ?
C1 C1 C2 C7 43.1(10) 2_665 . . . ?
S1 C1 C2 C7 -132.6(5) . . . . ?
C7 C2 C3 C4 -0.7(8) . . . . ?
C1 C2 C3 C4 -177.8(5) . . . . ?
C2 C3 C4 C5 0.7(9) . . . . ?
C3 C4 C5 C6 -0.1(10) . . . . ?
C4 C5 C6 C7 -0.4(10) . . . . ?
C5 C6 C7 C2 0.4(10) . . . . ?
C3 C2 C7 C6 0.2(9) . . . . ?
C1 C2 C7 C6 177.2(6) . . . . ?
Ni S2 C8 C8 0.7(7) . . . 2_665 ?
Ni S2 C8 C9 179.7(4) . . . . ?
C8 C8 C9 C14 -132.8(8) 2_665 . . . ?
S2 C8 C9 C14 48.3(7) . . . . ?
C8 C8 C9 C10 49.8(10) 2_665 . . . ?
S2 C8 C9 C10 -129.2(5) . . . . ?
C14 C9 C10 C11 -0.1(9) . . . . ?
C8 C9 C10 C11 177.4(5) . . . . ?
C9 C10 C11 C12 0.2(9) . . . . ?
C10 C11 C12 C13 -0.4(10) . . . . ?
C11 C12 C13 C14 0.3(9) . . . . ?
C12 C13 C14 C9 -0.1(9) . . . . ?
C10 C9 C14 C13 0.0(9) . . . . ?
C8 C9 C14 C13 -177.5(5) . . . . ?
C19 N C15 C16 -170(3) . . . . ?
C21 N C15 C16 68(3) . . . . ?
C17 N C15 C16 -49(4) . . . . ?
C19 N C17 C18 63(3) . . . . ?
C21 N C17 C18 -175(3) . . . . ?
C15 N C17 C18 -56(4) . . . . ?
C21 N C19 C20 -56(4) . . . . ?
C17 N C19 C20 62(4) . . . . ?
C15 N C19 C20 -177(3) . . . . ?
C19 N C21 C22 -52(4) . . . . ?
C17 N C21 C22 -173(3) . . . . ?
C15 N C21 C22 66(3) . . . . ?

_refine_diff_density_max         2.038
_refine_diff_density_min         -1.467
_refine_diff_density_rms         0.161


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Actetone/MeOH'
