# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_ale227
_database_code_depnum_ccdc_archive 'CCDC 2144638'
loop_
_audit_author_name
_audit_author_address
'Alexandra Pop'
;Babes Bolyai University
Romania
;
_audit_update_record             
;
2022-01-26 deposited with the CCDC.	2022-03-13 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            NaT254
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39.50 H24 Cl N3 O S'
_chemical_formula_iupac          ?
_chemical_formula_weight         624.13

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   34.6235(15)
_cell_length_b                   10.2089(4)
_cell_length_c                   17.6071(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.9300(10)
_cell_angle_gamma                90
_cell_volume                     6040.5(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9881
_cell_measurement_theta_min      2.3280
_cell_measurement_theta_max      27.9745
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.017
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2584

_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  1.00

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec Mo--I\mS 3.0 microfocus source'
_diffrn_source_type              ?
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer optics'

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            76339
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23

_refine_special_details          
;
;

_reflns_number_total             7505
_reflns_number_gt                5212
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.1058
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_number_reflns         7505
_refine_ls_number_parameters     411
_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)+(0.0342P)²+7.5913P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.426
_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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX3 2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 994)'
_computing_publication_material  'Bruker APEX3 2019.11-0'

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
S S1 0.54743(2) 0.37608(5) 0.71743(3) 0.02090(11) Uani d . . . 1 . .
Cl Cl1 0.46702(2) 0.95671(5) 0.68030(3) 0.04125(16) Uani d . . . 1 . .
O O1 0.50399(4) 0.23277(13) 0.60058(8) 0.0298(3) Uani d . . . 1 . .
N N1 0.69196(5) 0.19317(16) 1.02280(9) 0.0234(4) Uani d . . . 1 . .
C C1 0.69498(5) 0.05500(19) 1.00904(11) 0.0224(4) Uani d . . . 1 . .
N N2 0.42518(6) 0.79159(19) 0.54637(11) 0.0451(5) Uani d . . . 1 . .
C C2 0.68287(6) -0.0352(2) 1.05717(12) 0.0321(5) Uani d . . . 1 . .
H H2 0.67264 -0.006462 1.099772 0.039 Uiso calc U . R 1 . .
N N3 0.35805(5) 0.60812(16) 0.34561(10) 0.0284(4) Uani d . . . 1 . .
C C3 0.68575(7) -0.1670(2) 1.04291(15) 0.0424(6) Uani d . . . 1 . .
H H3 0.677794 -0.229144 1.076313 0.051 Uiso calc U . R 1 . .
C C4 0.70010(7) -0.2096(2) 0.98050(15) 0.0428(6) Uani d . . . 1 . .
H H4 0.701694 -0.300775 0.970841 0.051 Uiso calc U . R 1 . .
C C5 0.71217(6) -0.1199(2) 0.93202(13) 0.0334(5) Uani d . . . 1 . .
H H5 0.722062 -0.149194 0.8891 0.04 Uiso calc U . R 1 . .
C C6 0.70972(6) 0.01328(19) 0.94650(11) 0.0245(4) Uani d . . . 1 . .
H H6 0.718109 0.075522 0.913701 0.029 Uiso calc U . R 1 . .
C C7 0.71595(5) 0.2465(2) 1.09259(10) 0.0227(4) Uani d . . . 1 . .
C C8 0.75140(6) 0.1841(2) 1.12918(12) 0.0283(4) Uani d . . . 1 . .
H H8 0.759491 0.107373 1.106691 0.034 Uiso calc U . R 1 . .
C C9 0.77486(7) 0.2339(2) 1.19827(13) 0.0365(5) Uani d . . . 1 . .
H H9 0.799066 0.191237 1.222549 0.044 Uiso calc U . R 1 . .
C C10 0.76348(7) 0.3446(2) 1.23219(13) 0.0407(6) Uani d . . . 1 . .
H H10 0.779599 0.377879 1.279741 0.049 Uiso calc U . R 1 . .
C C12 0.70460(6) 0.3583(2) 1.12708(11) 0.0280(4) Uani d . . . 1 . .
H H12 0.680444 0.4015 1.103068 0.034 Uiso calc U . R 1 . .
C C11 0.72829(7) 0.4068(2) 1.19614(12) 0.0364(5) Uani d . . . 1 . .
H H11 0.720342 0.483353 1.219001 0.044 Uiso calc U . R 1 . .
C C20 0.57073(5) 0.60010(19) 0.77838(10) 0.0215(4) Uani d . . . 1 . .
H H20 0.585277 0.666106 0.811255 0.026 Uiso calc U . R 1 . .
C C21 0.53929(5) 0.62589(19) 0.71438(10) 0.0220(4) Uani d . . . 1 . .
H H21 0.530012 0.712042 0.69987 0.026 Uiso calc U . R 1 . .
C C22 0.52250(5) 0.51484(18) 0.67324(10) 0.0206(4) Uani d . . . 1 . .
C C23 0.48960(5) 0.52379(19) 0.60733(10) 0.0204(4) Uani d . . . 1 . .
H H23 0.480081 0.610737 0.596524 0.024 Uiso calc U . R 1 . .
C C24 0.46861(5) 0.43292(18) 0.55583(10) 0.0199(4) Uani d . . . 1 . .
C C25 0.47769(5) 0.29138(19) 0.55463(10) 0.0215(4) Uani d . . . 1 . .
C C26 0.44968(5) 0.23454(19) 0.48586(10) 0.0206(4) Uani d . . . 1 . .
C C27 0.42425(5) 0.33509(18) 0.44650(10) 0.0192(4) Uani d . . . 1 . .
C C28 0.43489(5) 0.45955(18) 0.48940(10) 0.0193(4) Uani d . . . 1 . .
C C29 0.41521(5) 0.57563(18) 0.46893(10) 0.0212(4) Uani d . . . 1 . .
C C30 0.42226(6) 0.6942(2) 0.51340(11) 0.0283(5) Uani d . . . 1 . .
C C31 0.38345(6) 0.59067(18) 0.39995(11) 0.0231(4) Uani d . . . 1 . .
C C32 0.44666(6) 0.10771(19) 0.46073(11) 0.0237(4) Uani d . . . 1 . .
H H32 0.463903 0.042538 0.488893 0.028 Uiso calc U . R 1 . .
C C33 0.41749(5) 0.07430(19) 0.39209(10) 0.0215(4) Uani d . . . 1 . .
C C34 0.39182(5) 0.17446(19) 0.35165(10) 0.0209(4) Uani d . . . 1 . .
C C35 0.39577(5) 0.30509(18) 0.37971(10) 0.0200(4) Uani d . . . 1 . .
H H35 0.378794 0.371719 0.352459 0.024 Uiso calc U . R 1 . .
C C36 0.41295(6) -0.0548(2) 0.36229(11) 0.0257(4) Uani d . . . 1 . .
H H36 0.429759 -0.122431 0.388789 0.031 Uiso calc U . R 1 . .
C C37 0.38460(6) -0.0832(2) 0.29571(11) 0.0265(4) Uani d . . . 1 . .
H H37 0.381718 -0.17066 0.276688 0.032 Uiso calc U . R 1 . .
C C38 0.35966(6) 0.0155(2) 0.25506(11) 0.0273(4) Uani d . . . 1 . .
H H38 0.340334 -0.005273 0.208423 0.033 Uiso calc U . R 1 . .
C C39 0.36310(6) 0.14128(19) 0.28236(11) 0.0246(4) Uani d . . . 1 . .
H H39 0.346046 0.207248 0.254579 0.03 Uiso calc U . R 1 . .
C C40 0.5 1.0528(3) 0.75 0.0440(9) Uani d T P S 1 . .
H H40A 0.515522 1.10984 0.722877 0.053 Uiso calc U P R 0.5 . .
H H40B 0.484479 1.109846 0.777121 0.053 Uiso calc U P R 0.5 . .
C C19 0.57847(5) 0.46687(19) 0.78884(10) 0.0203(4) Uani d . . . 1 . .
C C18 0.66885(6) 0.39780(19) 0.95232(11) 0.0247(4) Uani d . . . 1 . .
H H18 0.691357 0.443615 0.981957 0.03 Uiso calc U . R 1 . .
C C17 0.64134(5) 0.46323(19) 0.89518(11) 0.0237(4) Uani d . . . 1 . .
H H17 0.645315 0.55342 0.886148 0.028 Uiso calc U . R 1 . .
C C16 0.60770(5) 0.39971(19) 0.85023(10) 0.0207(4) Uani d . . . 1 . .
C C15 0.60299(5) 0.26721(19) 0.86614(10) 0.0212(4) Uani d . . . 1 . .
H H15 0.580295 0.221804 0.836893 0.025 Uiso calc U . R 1 . .
C C14 0.63023(5) 0.20051(19) 0.92292(10) 0.0220(4) Uani d . . . 1 . .
H H14 0.626098 0.110484 0.932128 0.026 Uiso calc U . R 1 . .
C C13 0.66405(5) 0.26478(19) 0.96723(10) 0.0211(4) 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
S1 C19 . 1.7160(19) ?
S1 C22 . 1.7418(19) ?
Cl1 C40 . 1.7597(19) ?
O1 C25 . 1.219(2) ?
N1 C13 . 1.404(2) ?
N1 C7 . 1.416(2) ?
N1 C1 . 1.439(2) ?
C1 C2 . 1.383(3) ?
C1 C6 . 1.388(3) ?
N2 C30 . 1.144(3) ?
C2 C3 . 1.376(3) ?
N3 C31 . 1.147(2) ?
C3 C4 . 1.381(4) ?
C4 C5 . 1.383(3) ?
C5 C6 . 1.390(3) ?
C7 C12 . 1.393(3) ?
C7 C8 . 1.395(3) ?
C8 C9 . 1.386(3) ?
C9 C10 . 1.380(3) ?
C10 C11 . 1.385(3) ?
C12 C11 . 1.384(3) ?
C20 C19 . 1.390(3) ?
C20 C21 . 1.391(3) ?
C21 C22 . 1.395(3) ?
C22 C23 . 1.420(2) ?
C23 C24 . 1.376(3) ?
C24 C28 . 1.466(2) ?
C24 C25 . 1.480(3) ?
C25 C26 . 1.476(2) ?
C26 C32 . 1.364(3) ?
C26 C27 . 1.420(3) ?
C27 C35 . 1.375(2) ?
C27 C28 . 1.479(3) ?
C28 C29 . 1.371(3) ?
C29 C30 . 1.430(3) ?
C29 C31 . 1.437(3) ?
C32 C33 . 1.417(3) ?
C33 C36 . 1.413(3) ?
C33 C34 . 1.428(3) ?
C34 C39 . 1.417(3) ?
C34 C35 . 1.417(3) ?
C36 C37 . 1.367(3) ?
C37 C38 . 1.406(3) ?
C38 C39 . 1.366(3) ?
C19 C16 . 1.462(3) ?
C18 C17 . 1.380(3) ?
C18 C13 . 1.401(3) ?
C17 C16 . 1.400(3) ?
C16 C15 . 1.399(3) ?
C15 C14 . 1.378(3) ?
C14 C13 . 1.404(3) ?

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
C19 S1 C22 . . 92.50(9) ?
C13 N1 C7 . . 124.49(16) ?
C13 N1 C1 . . 117.30(15) ?
C7 N1 C1 . . 118.14(15) ?
C2 C1 C6 . . 120.35(19) ?
C2 C1 N1 . . 120.31(18) ?
C6 C1 N1 . . 119.33(17) ?
C3 C2 C1 . . 119.6(2) ?
C2 C3 C4 . . 120.6(2) ?
C3 C4 C5 . . 120.2(2) ?
C4 C5 C6 . . 119.6(2) ?
C1 C6 C5 . . 119.75(19) ?
C12 C7 C8 . . 118.81(18) ?
C12 C7 N1 . . 121.67(17) ?
C8 C7 N1 . . 119.50(18) ?
C9 C8 C7 . . 120.2(2) ?
C10 C9 C8 . . 120.8(2) ?
C9 C10 C11 . . 119.2(2) ?
C11 C12 C7 . . 120.4(2) ?
C12 C11 C10 . . 120.6(2) ?
C19 C20 C21 . . 112.40(17) ?
C20 C21 C22 . . 114.47(17) ?
C21 C22 C23 . . 121.62(17) ?
C21 C22 S1 . . 109.22(13) ?
C23 C22 S1 . . 129.14(15) ?
C24 C23 C22 . . 133.44(18) ?
C23 C24 C28 . . 126.42(17) ?
C23 C24 C25 . . 125.97(17) ?
C28 C24 C25 . . 107.51(15) ?
O1 C25 C26 . . 126.13(18) ?
O1 C25 C24 . . 126.65(17) ?
C26 C25 C24 . . 107.20(15) ?
C32 C26 C27 . . 122.53(17) ?
C32 C26 C25 . . 128.56(17) ?
C27 C26 C25 . . 108.91(16) ?
C35 C27 C26 . . 119.29(17) ?
C35 C27 C28 . . 131.86(17) ?
C26 C27 C28 . . 108.84(15) ?
C29 C28 C24 . . 128.32(17) ?
C29 C28 C27 . . 124.15(16) ?
C24 C28 C27 . . 107.51(15) ?
C28 C29 C30 . . 125.37(17) ?
C28 C29 C31 . . 123.04(17) ?
C30 C29 C31 . . 111.56(16) ?
N2 C30 C29 . . 175.1(2) ?
N3 C31 C29 . . 177.1(2) ?
C26 C32 C33 . . 119.23(17) ?
C36 C33 C32 . . 122.25(17) ?
C36 C33 C34 . . 118.86(17) ?
C32 C33 C34 . . 118.89(17) ?
C39 C34 C35 . . 120.93(17) ?
C39 C34 C33 . . 118.80(17) ?
C35 C34 C33 . . 120.26(17) ?
C27 C35 C34 . . 119.79(17) ?
C37 C36 C33 . . 120.62(18) ?
C36 C37 C38 . . 120.69(18) ?
C39 C38 C37 . . 120.26(18) ?
C38 C39 C34 . . 120.76(18) ?
Cl1 C40 Cl1 2_656 . 112.27(17) ?
C20 C19 C16 . . 129.36(17) ?
C20 C19 S1 . . 111.39(14) ?
C16 C19 S1 . . 119.25(14) ?
C17 C18 C13 . . 120.91(18) ?
C18 C17 C16 . . 121.48(18) ?
C15 C16 C17 . . 117.14(17) ?
C15 C16 C19 . . 120.55(17) ?
C17 C16 C19 . . 122.31(17) ?
C14 C15 C16 . . 122.05(17) ?
C15 C14 C13 . . 120.40(18) ?
C18 C13 N1 . . 122.87(17) ?
C18 C13 C14 . . 118.02(17) ?
N1 C13 C14 . . 119.09(17) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C13 N1 C1 C2 . . . . -111.7(2) ?
C7 N1 C1 C2 . . . . 65.7(2) ?
C13 N1 C1 C6 . . . . 67.6(2) ?
C7 N1 C1 C6 . . . . -114.98(19) ?
C6 C1 C2 C3 . . . . 0.4(3) ?
N1 C1 C2 C3 . . . . 179.64(18) ?
C1 C2 C3 C4 . . . . -0.9(3) ?
C2 C3 C4 C5 . . . . 0.7(3) ?
C3 C4 C5 C6 . . . . 0.0(3) ?
C2 C1 C6 C5 . . . . 0.3(3) ?
N1 C1 C6 C5 . . . . -179.01(17) ?
C4 C5 C6 C1 . . . . -0.4(3) ?
C13 N1 C7 C12 . . . . 24.3(3) ?
C1 N1 C7 C12 . . . . -152.91(18) ?
C13 N1 C7 C8 . . . . -157.39(18) ?
C1 N1 C7 C8 . . . . 25.4(3) ?
C12 C7 C8 C9 . . . . -0.5(3) ?
N1 C7 C8 C9 . . . . -178.88(18) ?
C7 C8 C9 C10 . . . . 0.5(3) ?
C8 C9 C10 C11 . . . . -0.4(3) ?
C8 C7 C12 C11 . . . . 0.4(3) ?
N1 C7 C12 C11 . . . . 178.77(19) ?
C7 C12 C11 C10 . . . . -0.4(3) ?
C9 C10 C11 C12 . . . . 0.4(3) ?
C19 C20 C21 C22 . . . . -1.1(2) ?
C20 C21 C22 C23 . . . . 178.69(16) ?
C20 C21 C22 S1 . . . . 0.0(2) ?
C19 S1 C22 C21 . . . . 0.77(14) ?
C19 S1 C22 C23 . . . . -177.77(17) ?
C21 C22 C23 C24 . . . . 177.50(19) ?
S1 C22 C23 C24 . . . . -4.1(3) ?
C22 C23 C24 C28 . . . . -179.62(18) ?
C22 C23 C24 C25 . . . . -3.7(3) ?
C23 C24 C25 O1 . . . . 3.1(3) ?
C28 C24 C25 O1 . . . . 179.62(18) ?
C23 C24 C25 C26 . . . . -175.25(17) ?
C28 C24 C25 C26 . . . . 1.27(19) ?
O1 C25 C26 C32 . . . . 1.7(3) ?
C24 C25 C26 C32 . . . . -179.99(19) ?
O1 C25 C26 C27 . . . . -178.76(18) ?
C24 C25 C26 C27 . . . . -0.4(2) ?
C32 C26 C27 C35 . . . . -1.1(3) ?
C25 C26 C27 C35 . . . . 179.33(16) ?
C32 C26 C27 C28 . . . . 178.99(17) ?
C25 C26 C27 C28 . . . . -0.6(2) ?
C23 C24 C28 C29 . . . . -6.3(3) ?
C25 C24 C28 C29 . . . . 177.16(18) ?
C23 C24 C28 C27 . . . . 174.86(17) ?
C25 C24 C28 C27 . . . . -1.65(19) ?
C35 C27 C28 C29 . . . . 2.6(3) ?
C26 C27 C28 C29 . . . . -177.45(17) ?
C35 C27 C28 C24 . . . . -178.53(19) ?
C26 C27 C28 C24 . . . . 1.4(2) ?
C24 C28 C29 C30 . . . . -5.1(3) ?
C27 C28 C29 C30 . . . . 173.53(18) ?
C24 C28 C29 C31 . . . . 177.16(18) ?
C27 C28 C29 C31 . . . . -4.2(3) ?
C27 C26 C32 C33 . . . . 0.9(3) ?
C25 C26 C32 C33 . . . . -179.52(18) ?
C26 C32 C33 C36 . . . . 179.37(18) ?
C26 C32 C33 C34 . . . . -0.6(3) ?
C36 C33 C34 C39 . . . . -1.0(3) ?
C32 C33 C34 C39 . . . . 179.01(17) ?
C36 C33 C34 C35 . . . . -179.58(17) ?
C32 C33 C34 C35 . . . . 0.4(3) ?
C26 C27 C35 C34 . . . . 0.8(3) ?
C28 C27 C35 C34 . . . . -179.25(18) ?
C39 C34 C35 C27 . . . . -179.09(17) ?
C33 C34 C35 C27 . . . . -0.5(3) ?
C32 C33 C36 C37 . . . . -179.68(18) ?
C34 C33 C36 C37 . . . . 0.3(3) ?
C33 C36 C37 C38 . . . . 0.7(3) ?
C36 C37 C38 C39 . . . . -0.9(3) ?
C37 C38 C39 C34 . . . . 0.2(3) ?
C35 C34 C39 C38 . . . . 179.32(18) ?
C33 C34 C39 C38 . . . . 0.7(3) ?
C21 C20 C19 C16 . . . . -177.47(17) ?
C21 C20 C19 S1 . . . . 1.6(2) ?
C22 S1 C19 C20 . . . . -1.37(15) ?
C22 S1 C19 C16 . . . . 177.82(15) ?
C13 C18 C17 C16 . . . . 0.1(3) ?
C18 C17 C16 C15 . . . . 0.5(3) ?
C18 C17 C16 C19 . . . . -179.27(17) ?
C20 C19 C16 C15 . . . . 159.16(19) ?
S1 C19 C16 C15 . . . . -19.9(2) ?
C20 C19 C16 C17 . . . . -21.1(3) ?
S1 C19 C16 C17 . . . . 159.90(14) ?
C17 C16 C15 C14 . . . . -0.6(3) ?
C19 C16 C15 C14 . . . . 179.17(17) ?
C16 C15 C14 C13 . . . . 0.1(3) ?
C17 C18 C13 N1 . . . . 177.67(17) ?
C17 C18 C13 C14 . . . . -0.7(3) ?
C7 N1 C13 C18 . . . . 31.7(3) ?
C1 N1 C13 C18 . . . . -151.05(18) ?
C7 N1 C13 C14 . . . . -149.93(18) ?
C1 N1 C13 C14 . . . . 27.3(2) ?
C15 C14 C13 C18 . . . . 0.6(3) ?
C15 C14 C13 N1 . . . . -177.84(17) ?



####################################################################### 
# 
# 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_ale184
_database_code_depnum_ccdc_archive 'CCDC 2144639'
loop_
_audit_author_name
_audit_author_address
'Alexandra Pop'
;Babes Bolyai University
Romania
;
_audit_update_record             
;
2022-01-26 deposited with the CCDC.	2022-03-13 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            NNaT251
_chemical_formula_moiety         'C38 H21 N5 S'
_chemical_formula_sum            'C38 H21 N5 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         579.66

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.5735(4)
_cell_length_b                   35.775(3)
_cell_length_c                   14.6434(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.774(2)
_cell_angle_gamma                90
_cell_volume                     2885.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3243
_cell_measurement_theta_min      2.2771
_cell_measurement_theta_max      25.9174
_cell_measurement_temperature    107.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.012
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1200

_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  1.00

_exptl_special_details           
;
;

_diffrn_ambient_temperature      107.(2)

_diffrn_source                   'Incoatec Mo--I\mS 3.0 microfocus source'
_diffrn_source_type              ?
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer optics'

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            26311
_diffrn_reflns_av_R_equivalents  0.1577
_diffrn_reflns_av_unetI/netI     0.1436
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;
;

_reflns_number_total             5087
_reflns_number_gt                2619
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1662
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1415
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.959
_refine_ls_number_reflns         5087
_refine_ls_number_parameters     400
_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)+(0.0535P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.379
_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       'Bruker APEX3 2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 994)'
_computing_publication_material  'Bruker APEX3 2019.11-0'

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
S S1 0.23743(19) 0.42632(2) 0.33492(7) 0.0268(3) Uani d . . . 1 . .
N N1 0.7118(6) 0.25064(8) 0.3599(2) 0.0253(8) Uani d . . . 1 . .
C C1 0.6622(7) 0.22053(10) 0.4198(3) 0.0243(10) Uani d . . . 1 . .
C C2 0.4368(7) 0.20257(10) 0.4046(3) 0.0317(11) Uani d . . . 1 . .
H H2 0.315817 0.210084 0.355141 0.038 Uiso calc U . R 1 . .
N N2 0.2585(6) 0.46055(9) 0.0105(2) 0.0346(9) Uani d . . . 1 . .
C C3 0.3924(8) 0.17365(10) 0.4628(3) 0.0361(12) Uani d . . . 1 . .
H H3 0.240827 0.161001 0.452483 0.043 Uiso calc U . R 1 . .
N N3 -0.2797(7) 0.41522(9) 0.1673(2) 0.0396(10) Uani d . . . 1 . .
C C4 0.5663(9) 0.16311(11) 0.5354(3) 0.0358(12) Uani d . . . 1 . .
H H4 0.532594 0.143735 0.575942 0.043 Uiso calc U . R 1 . .
N N4 -0.5949(6) 0.53039(9) 0.4214(2) 0.0342(9) Uani d . . . 1 . .
C C5 0.7895(8) 0.18066(10) 0.5493(3) 0.0345(11) Uani d . . . 1 . .
H H5 0.910525 0.17301 0.598602 0.041 Uiso calc U . R 1 . .
N N5 -0.3788(6) 0.63535(9) 0.3260(2) 0.0336(9) Uani d . . . 1 . .
C C6 0.8370(8) 0.20954(10) 0.4911(3) 0.0301(10) Uani d . . . 1 . .
H H6 0.990473 0.221661 0.500691 0.036 Uiso calc U . R 1 . .
C C7 0.8459(7) 0.24175(10) 0.2865(3) 0.0223(9) Uani d . . . 1 . .
C C8 0.7931(7) 0.20911(10) 0.2371(3) 0.0260(10) Uani d . . . 1 . .
H H8 0.665252 0.193396 0.250278 0.031 Uiso calc U . R 1 . .
C C9 0.9267(8) 0.19935(10) 0.1685(3) 0.0323(11) Uani d . . . 1 . .
H H9 0.891955 0.176657 0.135457 0.039 Uiso calc U . R 1 . .
C C10 1.1097(8) 0.22223(11) 0.1477(3) 0.0360(11) Uani d . . . 1 . .
H H10 1.199841 0.215461 0.100121 0.043 Uiso calc U . R 1 . .
C C11 1.1614(7) 0.25513(10) 0.1964(3) 0.0292(10) Uani d . . . 1 . .
H H11 1.285607 0.271192 0.181566 0.035 Uiso calc U . R 1 . .
C C12 1.0319(7) 0.26478(10) 0.2672(3) 0.0267(10) Uani d . . . 1 . .
H H12 1.07084 0.286957 0.302052 0.032 Uiso calc U . R 1 . .
C C13 0.6164(7) 0.28602(10) 0.3717(3) 0.0241(10) Uani d . . . 1 . .
C C14 0.5203(7) 0.29399(10) 0.4525(3) 0.0280(10) Uani d . . . 1 . .
H H14 0.537167 0.276257 0.501308 0.034 Uiso calc U . R 1 . .
C C15 0.4020(7) 0.32713(9) 0.4619(3) 0.0274(10) Uani d . . . 1 . .
H H15 0.338876 0.331832 0.517555 0.033 Uiso calc U . R 1 . .
C C16 0.3719(7) 0.35404(10) 0.3924(3) 0.0242(10) Uani d . . . 1 . .
C C17 0.4826(7) 0.34712(10) 0.3142(3) 0.0232(10) Uani d . . . 1 . .
H H17 0.474621 0.365638 0.267309 0.028 Uiso calc U . R 1 . .
C C18 0.6029(7) 0.31398(10) 0.3037(3) 0.0271(10) Uani d . . . 1 . .
H H18 0.676993 0.310087 0.250225 0.033 Uiso calc U . R 1 . .
C C19 0.2184(7) 0.38637(9) 0.3995(3) 0.0234(10) Uani d . . . 1 . .
C C20 0.0326(7) 0.38926(10) 0.4519(3) 0.0285(10) Uani d . . . 1 . .
H H20 -0.006665 0.370171 0.492286 0.034 Uiso calc U . R 1 . .
C C21 -0.0912(7) 0.42327(10) 0.4391(3) 0.0283(10) Uani d . . . 1 . .
H H21 -0.220281 0.429788 0.471606 0.034 Uiso calc U . R 1 . .
C C22 -0.0102(7) 0.44650(10) 0.3756(3) 0.0235(10) Uani d . . . 1 . .
C C23 -0.1149(7) 0.48217(9) 0.3513(3) 0.0246(10) Uani d . . . 1 . .
H H23 -0.221734 0.490835 0.391387 0.03 Uiso calc U . R 1 . .
C C24 -0.0897(7) 0.50615(10) 0.2808(3) 0.0228(9) Uani d . . . 1 . .
C C25 -0.1392(7) 0.54645(9) 0.2820(2) 0.0213(9) Uani d . . . 1 . .
C C26 0.0154(7) 0.56447(10) 0.2214(2) 0.0223(9) Uani d . . . 1 . .
C C27 0.1326(7) 0.53617(10) 0.1772(2) 0.0213(9) Uani d . . . 1 . .
C C28 0.0384(7) 0.49995(9) 0.2014(3) 0.0213(9) Uani d . . . 1 . .
C C29 -0.3015(7) 0.56433(9) 0.3286(3) 0.0241(10) Uani d . . . 1 . .
C C30 -0.4613(7) 0.54472(10) 0.3806(3) 0.0262(10) Uani d . . . 1 . .
C C31 -0.3407(7) 0.60389(11) 0.3262(3) 0.0250(10) Uani d . . . 1 . .
C C32 0.0239(7) 0.46835(10) 0.1486(3) 0.0223(9) Uani d . . . 1 . .
C C33 -0.1416(8) 0.43827(11) 0.1607(3) 0.0268(10) Uani d . . . 1 . .
C C34 0.1539(7) 0.46409(10) 0.0718(3) 0.0246(10) Uani d . . . 1 . .
C C35 0.0529(7) 0.60147(10) 0.2027(3) 0.0291(10) Uani d . . . 1 . .
H H35 -0.030482 0.620536 0.230309 0.035 Uiso calc U . R 1 . .
C C36 0.2145(7) 0.61060(10) 0.1428(3) 0.0296(10) Uani d . . . 1 . .
H H36 0.24176 0.636126 0.12972 0.035 Uiso calc U . R 1 . .
C C37 0.3363(7) 0.58310(10) 0.1018(3) 0.0272(10) Uani d . . . 1 . .
H H37 0.447285 0.58997 0.06153 0.033 Uiso calc U . R 1 . .
C C38 0.2980(7) 0.54540(10) 0.1190(3) 0.0248(10) Uani d . . . 1 . .
H H38 0.382997 0.526493 0.091455 0.03 Uiso calc U . R 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
S1 C19 . 1.726(4) ?
S1 C22 . 1.741(4) ?
N1 C13 . 1.394(4) ?
N1 C7 . 1.435(4) ?
N1 C1 . 1.442(4) ?
C1 C6 . 1.373(5) ?
C1 C2 . 1.398(5) ?
C2 C3 . 1.386(5) ?
N2 C34 . 1.150(4) ?
C3 C4 . 1.378(6) ?
N3 C33 . 1.142(4) ?
C4 C5 . 1.381(6) ?
N4 C30 . 1.144(4) ?
C5 C6 . 1.390(5) ?
N5 C31 . 1.145(4) ?
C7 C8 . 1.381(5) ?
C7 C12 . 1.386(5) ?
C8 C9 . 1.384(5) ?
C9 C10 . 1.378(5) ?
C10 C11 . 1.384(5) ?
C11 C12 . 1.395(5) ?
C13 C14 . 1.400(5) ?
C13 C18 . 1.405(5) ?
C14 C15 . 1.374(5) ?
C15 C16 . 1.393(5) ?
C16 C17 . 1.403(5) ?
C16 C19 . 1.452(5) ?
C17 C18 . 1.382(5) ?
C19 C20 . 1.384(5) ?
C20 C21 . 1.397(5) ?
C21 C22 . 1.374(5) ?
C22 C23 . 1.426(5) ?
C23 C24 . 1.366(5) ?
C24 C25 . 1.469(5) ?
C24 C28 . 1.471(5) ?
C25 C29 . 1.371(5) ?
C25 C26 . 1.476(5) ?
C26 C35 . 1.374(5) ?
C26 C27 . 1.414(5) ?
C27 C38 . 1.387(5) ?
C27 C28 . 1.462(5) ?
C28 C32 . 1.364(5) ?
C29 C31 . 1.432(5) ?
C29 C30 . 1.439(5) ?
C32 C34 . 1.436(5) ?
C32 C33 . 1.445(5) ?
C35 C36 . 1.388(5) ?
C36 C37 . 1.383(5) ?
C37 C38 . 1.394(5) ?

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
C19 S1 C22 . . 92.15(17) ?
C13 N1 C7 . . 123.1(3) ?
C13 N1 C1 . . 119.4(3) ?
C7 N1 C1 . . 117.4(3) ?
C6 C1 C2 . . 120.4(4) ?
C6 C1 N1 . . 119.8(4) ?
C2 C1 N1 . . 119.9(4) ?
C3 C2 C1 . . 119.1(4) ?
C4 C3 C2 . . 120.5(4) ?
C5 C4 C3 . . 120.1(4) ?
C4 C5 C6 . . 119.9(4) ?
C1 C6 C5 . . 120.0(4) ?
C8 C7 C12 . . 120.2(3) ?
C8 C7 N1 . . 119.0(3) ?
C12 C7 N1 . . 120.7(3) ?
C7 C8 C9 . . 119.9(3) ?
C10 C9 C8 . . 120.6(4) ?
C9 C10 C11 . . 119.6(4) ?
C10 C11 C12 . . 120.2(4) ?
C7 C12 C11 . . 119.5(4) ?
N1 C13 C14 . . 119.4(3) ?
N1 C13 C18 . . 122.6(3) ?
C14 C13 C18 . . 117.9(3) ?
C15 C14 C13 . . 120.8(3) ?
C14 C15 C16 . . 121.9(4) ?
C15 C16 C17 . . 117.1(3) ?
C15 C16 C19 . . 120.3(3) ?
C17 C16 C19 . . 122.5(3) ?
C18 C17 C16 . . 121.5(3) ?
C17 C18 C13 . . 120.5(3) ?
C20 C19 C16 . . 126.8(3) ?
C20 C19 S1 . . 110.8(3) ?
C16 C19 S1 . . 122.2(3) ?
C19 C20 C21 . . 112.7(3) ?
C22 C21 C20 . . 114.3(3) ?
C21 C22 C23 . . 123.1(3) ?
C21 C22 S1 . . 109.9(3) ?
C23 C22 S1 . . 127.0(3) ?
C24 C23 C22 . . 131.8(3) ?
C23 C24 C25 . . 124.5(3) ?
C23 C24 C28 . . 128.4(3) ?
C25 C24 C28 . . 105.8(3) ?
C29 C25 C24 . . 127.1(3) ?
C29 C25 C26 . . 125.8(3) ?
C24 C25 C26 . . 107.1(3) ?
C35 C26 C27 . . 120.2(3) ?
C35 C26 C25 . . 131.4(3) ?
C27 C26 C25 . . 108.4(3) ?
C38 C27 C26 . . 120.5(3) ?
C38 C27 C28 . . 131.0(3) ?
C26 C27 C28 . . 108.4(3) ?
C32 C28 C27 . . 126.1(3) ?
C32 C28 C24 . . 125.3(3) ?
C27 C28 C24 . . 107.1(3) ?
C25 C29 C31 . . 124.0(3) ?
C25 C29 C30 . . 123.0(3) ?
C31 C29 C30 . . 113.0(3) ?
N4 C30 C29 . . 177.1(4) ?
N5 C31 C29 . . 177.5(4) ?
C28 C32 C34 . . 122.5(3) ?
C28 C32 C33 . . 122.1(3) ?
C34 C32 C33 . . 115.1(3) ?
N3 C33 C32 . . 177.0(4) ?
N2 C34 C32 . . 179.7(5) ?
C26 C35 C36 . . 119.1(3) ?
C37 C36 C35 . . 121.0(4) ?
C36 C37 C38 . . 120.7(3) ?
C27 C38 C37 . . 118.4(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C13 N1 C1 C6 . . . . -102.4(4) ?
C7 N1 C1 C6 . . . . 81.6(4) ?
C13 N1 C1 C2 . . . . 77.9(5) ?
C7 N1 C1 C2 . . . . -98.1(4) ?
C6 C1 C2 C3 . . . . 0.2(6) ?
N1 C1 C2 C3 . . . . 179.9(3) ?
C1 C2 C3 C4 . . . . 1.0(6) ?
C2 C3 C4 C5 . . . . -1.8(6) ?
C3 C4 C5 C6 . . . . 1.3(6) ?
C2 C1 C6 C5 . . . . -0.7(6) ?
N1 C1 C6 C5 . . . . 179.7(3) ?
C4 C5 C6 C1 . . . . -0.1(6) ?
C13 N1 C7 C8 . . . . -134.4(4) ?
C1 N1 C7 C8 . . . . 41.4(5) ?
C13 N1 C7 C12 . . . . 48.0(5) ?
C1 N1 C7 C12 . . . . -136.2(4) ?
C12 C7 C8 C9 . . . . 0.2(6) ?
N1 C7 C8 C9 . . . . -177.5(3) ?
C7 C8 C9 C10 . . . . -1.2(6) ?
C8 C9 C10 C11 . . . . 0.5(6) ?
C9 C10 C11 C12 . . . . 1.1(6) ?
C8 C7 C12 C11 . . . . 1.4(6) ?
N1 C7 C12 C11 . . . . 179.0(3) ?
C10 C11 C12 C7 . . . . -2.0(6) ?
C7 N1 C13 C14 . . . . -170.4(4) ?
C1 N1 C13 C14 . . . . 13.9(5) ?
C7 N1 C13 C18 . . . . 12.3(6) ?
C1 N1 C13 C18 . . . . -163.5(4) ?
N1 C13 C14 C15 . . . . -173.1(4) ?
C18 C13 C14 C15 . . . . 4.4(6) ?
C13 C14 C15 C16 . . . . 0.1(6) ?
C14 C15 C16 C17 . . . . -4.4(6) ?
C14 C15 C16 C19 . . . . 171.7(4) ?
C15 C16 C17 C18 . . . . 4.1(6) ?
C19 C16 C17 C18 . . . . -171.8(4) ?
C16 C17 C18 C13 . . . . 0.4(6) ?
N1 C13 C18 C17 . . . . 172.8(3) ?
C14 C13 C18 C17 . . . . -4.6(6) ?
C15 C16 C19 C20 . . . . -22.5(6) ?
C17 C16 C19 C20 . . . . 153.3(4) ?
C15 C16 C19 S1 . . . . 161.7(3) ?
C17 C16 C19 S1 . . . . -22.5(5) ?
C22 S1 C19 C20 . . . . -1.6(3) ?
C22 S1 C19 C16 . . . . 174.8(3) ?
C16 C19 C20 C21 . . . . -176.0(4) ?
S1 C19 C20 C21 . . . . 0.2(4) ?
C19 C20 C21 C22 . . . . 1.9(5) ?
C20 C21 C22 C23 . . . . 178.8(4) ?
C20 C21 C22 S1 . . . . -3.1(5) ?
C19 S1 C22 C21 . . . . 2.6(3) ?
C19 S1 C22 C23 . . . . -179.3(4) ?
C21 C22 C23 C24 . . . . -167.5(4) ?
S1 C22 C23 C24 . . . . 14.7(7) ?
C22 C23 C24 C25 . . . . -157.7(4) ?
C22 C23 C24 C28 . . . . 7.2(7) ?
C23 C24 C25 C29 . . . . -28.8(6) ?
C28 C24 C25 C29 . . . . 163.4(4) ?
C23 C24 C25 C26 . . . . 152.6(4) ?
C28 C24 C25 C26 . . . . -15.2(4) ?
C29 C25 C26 C35 . . . . 6.2(7) ?
C24 C25 C26 C35 . . . . -175.1(4) ?
C29 C25 C26 C27 . . . . -172.4(4) ?
C24 C25 C26 C27 . . . . 6.3(4) ?
C35 C26 C27 C38 . . . . 4.0(6) ?
C25 C26 C27 C38 . . . . -177.2(4) ?
C35 C26 C27 C28 . . . . -173.4(4) ?
C25 C26 C27 C28 . . . . 5.4(4) ?
C38 C27 C28 C32 . . . . -25.4(7) ?
C26 C27 C28 C32 . . . . 151.7(4) ?
C38 C27 C28 C24 . . . . 167.9(4) ?
C26 C27 C28 C24 . . . . -15.0(4) ?
C23 C24 C28 C32 . . . . 44.6(6) ?
C25 C24 C28 C32 . . . . -148.3(4) ?
C23 C24 C28 C27 . . . . -148.6(4) ?
C25 C24 C28 C27 . . . . 18.5(4) ?
C24 C25 C29 C31 . . . . -179.7(4) ?
C26 C25 C29 C31 . . . . -1.4(6) ?
C24 C25 C29 C30 . . . . -3.6(6) ?
C26 C25 C29 C30 . . . . 174.7(4) ?
C27 C28 C32 C34 . . . . 15.7(6) ?
C24 C28 C32 C34 . . . . 180.0(4) ?
C27 C28 C32 C33 . . . . -158.2(4) ?
C24 C28 C32 C33 . . . . 6.1(6) ?
C27 C26 C35 C36 . . . . -2.6(6) ?
C25 C26 C35 C36 . . . . 179.0(4) ?
C26 C35 C36 C37 . . . . 0.3(6) ?
C35 C36 C37 C38 . . . . 0.6(6) ?
C26 C27 C38 C37 . . . . -3.1(6) ?
C28 C27 C38 C37 . . . . 173.7(4) ?
C36 C37 C38 C27 . . . . 0.8(6) ?



####################################################################### 
# 
# 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_ale218
_database_code_depnum_ccdc_archive 'CCDC 2144640'
loop_
_audit_author_name
_audit_author_address
'Alexandra Pop'
;Babes Bolyai University
Romania
;
_audit_update_record             
;
2022-01-26 deposited with the CCDC.	2022-03-13 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            NaT257
_chemical_formula_moiety         'C37 H23 N3 O'
_chemical_formula_sum            'C37 H23 N3 O'
_chemical_formula_iupac          ?
_chemical_formula_weight         525.58

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   29.6907(9)
_cell_length_b                   9.6237(3)
_cell_length_c                   19.2394(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.950(2)
_cell_angle_gamma                90
_cell_volume                     5258.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9728
_cell_measurement_theta_min      2.3988
_cell_measurement_theta_max      28.1891
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2192

_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec Mo--I\mS 3.0 microfocus source'
_diffrn_source_type              ?
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer optics'

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            158412
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25

_refine_special_details          
;
;

_reflns_number_total             6540
_reflns_number_gt                5322
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1109
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_number_reflns         6540
_refine_ls_number_parameters     370
_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)+(0.0459P)²+5.1146P] 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         0.301
_refine_diff_density_min         -0.237
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX3 2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 994)'
_computing_publication_material  'Bruker APEX3 2019.11-0'

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
O O1 0.50950(3) 0.33507(10) 0.87611(5) 0.0269(2) Uani d . . . 1 . .
N N1 0.77788(4) 0.57483(12) 0.62983(6) 0.0231(2) Uani d . . . 1 . .
N N2 0.37806(6) 0.87279(16) 0.97410(8) 0.0467(4) Uani d . . . 1 . .
N N3 0.49727(5) 0.98113(13) 0.90978(7) 0.0351(3) Uani d . . . 1 . .
C C1 0.76638(4) 0.52840(14) 0.55636(7) 0.0216(3) Uani d . . . 1 . .
C C2 0.72883(5) 0.59043(15) 0.50469(7) 0.0259(3) Uani d . . . 1 . .
H H2 0.711346 0.662275 0.518737 0.031 Uiso calc U . R 1 . .
C C3 0.71694(5) 0.54756(17) 0.43286(8) 0.0328(3) Uani d . . . 1 . .
H H3 0.691117 0.589375 0.39785 0.039 Uiso calc U . R 1 . .
C C4 0.74266(6) 0.44380(19) 0.41202(8) 0.0388(4) Uani d . . . 1 . .
H H4 0.734813 0.415288 0.362662 0.047 Uiso calc U . R 1 . .
C C5 0.77969(5) 0.38214(18) 0.46322(9) 0.0379(4) Uani d . . . 1 . .
H H5 0.797303 0.31109 0.448806 0.045 Uiso calc U . R 1 . .
C C6 0.79158(5) 0.42256(15) 0.53566(8) 0.0283(3) Uani d . . . 1 . .
H H6 0.816744 0.378157 0.570742 0.034 Uiso calc U . R 1 . .
C C7 0.82469(4) 0.59467(13) 0.67251(7) 0.0205(2) Uani d . . . 1 . .
C C8 0.86041(4) 0.61995(13) 0.64003(7) 0.0229(3) Uani d . . . 1 . .
H H8 0.852836 0.62728 0.588662 0.027 Uiso calc U . R 1 . .
C C9 0.90690(5) 0.63440(14) 0.68247(8) 0.0274(3) Uani d . . . 1 . .
H H9 0.930852 0.649925 0.659665 0.033 Uiso calc U . R 1 . .
C C10 0.91879(5) 0.62646(14) 0.75768(8) 0.0297(3) Uani d . . . 1 . .
H H10 0.950594 0.63641 0.786469 0.036 Uiso calc U . R 1 . .
C C11 0.88330(5) 0.60367(14) 0.79004(8) 0.0279(3) Uani d . . . 1 . .
H H11 0.890987 0.598637 0.841487 0.034 Uiso calc U . R 1 . .
C C12 0.83678(5) 0.58814(13) 0.74841(7) 0.0228(3) Uani d . . . 1 . .
H H12 0.812991 0.572986 0.771574 0.027 Uiso calc U . R 1 . .
C C13 0.74019(4) 0.58506(14) 0.66157(7) 0.0208(2) Uani d . . . 1 . .
C C14 0.71077(4) 0.47189(13) 0.65926(7) 0.0212(2) Uani d . . . 1 . .
H H14 0.716104 0.387842 0.636989 0.025 Uiso calc U . R 1 . .
C C15 0.67363(4) 0.48065(13) 0.68925(7) 0.0201(2) Uani d . . . 1 . .
H H15 0.653702 0.402506 0.686984 0.024 Uiso calc U . R 1 . .
C C16 0.66510(4) 0.60274(13) 0.72272(6) 0.0184(2) Uani d . . . 1 . .
C C17 0.69543(4) 0.71552(13) 0.72510(7) 0.0230(3) Uani d . . . 1 . .
H H17 0.6905 0.799325 0.74794 0.028 Uiso calc U . R 1 . .
C C18 0.73240(5) 0.70762(14) 0.69493(7) 0.0244(3) Uani d . . . 1 . .
H H18 0.752393 0.785526 0.69698 0.029 Uiso calc U . R 1 . .
C C19 0.62569(4) 0.61231(13) 0.75518(6) 0.0183(2) Uani d . . . 1 . .
C C20 0.60581(4) 0.49281(13) 0.77601(7) 0.0206(2) Uani d . . . 1 . .
H H20 0.6177 0.404237 0.768429 0.025 Uiso calc U . R 1 . .
C C21 0.56937(4) 0.50024(13) 0.80730(7) 0.0211(2) Uani d . . . 1 . .
H H21 0.556723 0.417332 0.820834 0.025 Uiso calc U . R 1 . .
C C22 0.55105(4) 0.62940(13) 0.81912(7) 0.0197(2) Uani d . . . 1 . .
C C23 0.57056(4) 0.74929(13) 0.79723(7) 0.0231(3) Uani d . . . 1 . .
H H23 0.558272 0.837844 0.803839 0.028 Uiso calc U . R 1 . .
C C24 0.60704(4) 0.74138(13) 0.76643(7) 0.0223(3) Uani d . . . 1 . .
H H24 0.619648 0.824193 0.752712 0.027 Uiso calc U . R 1 . .
C C25 0.51418(4) 0.65610(13) 0.85313(7) 0.0209(2) Uani d . . . 1 . .
H H25 0.506054 0.751763 0.85163 0.025 Uiso calc U . R 1 . .
C C26 0.48844(4) 0.57835(13) 0.88652(6) 0.0194(2) Uani d . . . 1 . .
C C27 0.48647(4) 0.42439(13) 0.89479(7) 0.0201(2) Uani d . . . 1 . .
C C28 0.44984(4) 0.39754(13) 0.93156(6) 0.0202(2) Uani d . . . 1 . .
C C29 0.43050(4) 0.52243(14) 0.94618(6) 0.0206(2) Uani d . . . 1 . .
C C30 0.45394(4) 0.63858(14) 0.92037(6) 0.0202(2) Uani d . . . 1 . .
C C31 0.44626(5) 0.77650(14) 0.93050(7) 0.0239(3) Uani d . . . 1 . .
C C32 0.40857(5) 0.82591(15) 0.95679(8) 0.0313(3) Uani d . . . 1 . .
C C33 0.47460(5) 0.88857(14) 0.91706(7) 0.0258(3) Uani d . . . 1 . .
C C34 0.43689(4) 0.26991(14) 0.95289(7) 0.0223(3) Uani d . . . 1 . .
H H34 0.450906 0.186418 0.942884 0.027 Uiso calc U . R 1 . .
C C35 0.40271(4) 0.26745(15) 0.98944(7) 0.0252(3) Uani d . . . 1 . .
H H35 0.39289 0.181448 1.004441 0.03 Uiso calc U . R 1 . .
C C36 0.38294(5) 0.39181(15) 1.00396(7) 0.0260(3) Uani d . . . 1 . .
H H36 0.359537 0.388664 1.028681 0.031 Uiso calc U . R 1 . .
C C37 0.39639(4) 0.51966(15) 0.98344(7) 0.0247(3) Uani d . . . 1 . .
H H37 0.382827 0.603254 0.994346 0.03 Uiso calc U . R 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
O1 C27 . 1.2159(15) ?
N1 C7 . 1.4060(15) ?
N1 C1 . 1.4257(16) ?
N1 C13 . 1.4259(15) ?
N2 C32 . 1.1450(19) ?
N3 C33 . 1.1493(19) ?
C1 C6 . 1.3891(19) ?
C1 C2 . 1.3932(18) ?
C2 C3 . 1.386(2) ?
C3 C4 . 1.385(2) ?
C4 C5 . 1.378(2) ?
C5 C6 . 1.390(2) ?
C7 C12 . 1.3998(18) ?
C7 C8 . 1.4002(17) ?
C8 C9 . 1.3908(18) ?
C9 C10 . 1.388(2) ?
C10 C11 . 1.389(2) ?
C11 C12 . 1.3880(18) ?
C13 C14 . 1.3887(17) ?
C13 C18 . 1.3940(18) ?
C14 C15 . 1.3882(17) ?
C15 C16 . 1.3980(17) ?
C16 C17 . 1.4024(17) ?
C16 C19 . 1.4811(16) ?
C17 C18 . 1.3853(17) ?
C19 C24 . 1.4021(17) ?
C19 C20 . 1.4034(17) ?
C20 C21 . 1.3848(17) ?
C21 C22 . 1.4017(17) ?
C22 C23 . 1.4095(17) ?
C22 C25 . 1.4527(16) ?
C23 C24 . 1.3802(17) ?
C25 C26 . 1.3574(18) ?
C26 C30 . 1.4826(16) ?
C26 C27 . 1.4931(18) ?
C27 C28 . 1.4829(17) ?
C28 C34 . 1.3845(18) ?
C28 C29 . 1.3955(17) ?
C29 C37 . 1.4014(17) ?
C29 C30 . 1.4771(18) ?
C30 C31 . 1.3703(18) ?
C31 C32 . 1.4367(18) ?
C31 C33 . 1.4370(19) ?
C34 C35 . 1.3932(18) ?
C35 C36 . 1.3967(19) ?
C36 C37 . 1.386(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
C7 N1 C1 . . 122.13(10) ?
C7 N1 C13 . . 120.40(10) ?
C1 N1 C13 . . 117.07(10) ?
C6 C1 C2 . . 119.69(12) ?
C6 C1 N1 . . 121.38(12) ?
C2 C1 N1 . . 118.93(12) ?
C3 C2 C1 . . 120.15(13) ?
C4 C3 C2 . . 120.10(14) ?
C5 C4 C3 . . 119.71(14) ?
C4 C5 C6 . . 120.84(15) ?
C1 C6 C5 . . 119.49(14) ?
C12 C7 C8 . . 118.44(11) ?
C12 C7 N1 . . 120.82(11) ?
C8 C7 N1 . . 120.74(11) ?
C9 C8 C7 . . 120.43(12) ?
C10 C9 C8 . . 120.93(13) ?
C9 C10 C11 . . 118.71(12) ?
C12 C11 C10 . . 121.05(13) ?
C11 C12 C7 . . 120.43(12) ?
C14 C13 C18 . . 119.40(11) ?
C14 C13 N1 . . 119.80(11) ?
C18 C13 N1 . . 120.80(11) ?
C15 C14 C13 . . 120.50(11) ?
C14 C15 C16 . . 121.00(11) ?
C15 C16 C17 . . 117.69(11) ?
C15 C16 C19 . . 121.19(11) ?
C17 C16 C19 . . 121.11(11) ?
C18 C17 C16 . . 121.57(12) ?
C17 C18 C13 . . 119.84(12) ?
C24 C19 C20 . . 117.64(11) ?
C24 C19 C16 . . 121.08(11) ?
C20 C19 C16 . . 121.28(11) ?
C21 C20 C19 . . 121.92(11) ?
C20 C21 C22 . . 120.38(11) ?
C21 C22 C23 . . 117.69(11) ?
C21 C22 C25 . . 127.52(11) ?
C23 C22 C25 . . 114.78(11) ?
C24 C23 C22 . . 121.70(11) ?
C23 C24 C19 . . 120.66(11) ?
C26 C25 C22 . . 135.87(12) ?
C25 C26 C30 . . 123.27(12) ?
C25 C26 C27 . . 129.97(11) ?
C30 C26 C27 . . 106.72(10) ?
O1 C27 C28 . . 124.86(12) ?
O1 C27 C26 . . 128.84(12) ?
C28 C27 C26 . . 106.30(10) ?
C34 C28 C29 . . 122.56(11) ?
C34 C28 C27 . . 126.99(12) ?
C29 C28 C27 . . 110.38(11) ?
C28 C29 C37 . . 119.21(12) ?
C28 C29 C30 . . 108.79(10) ?
C37 C29 C30 . . 131.91(12) ?
C31 C30 C29 . . 124.82(11) ?
C31 C30 C26 . . 127.31(12) ?
C29 C30 C26 . . 107.78(11) ?
C30 C31 C32 . . 123.34(13) ?
C30 C31 C33 . . 124.81(12) ?
C32 C31 C33 . . 111.84(12) ?
N2 C32 C31 . . 175.06(16) ?
N3 C33 C31 . . 176.39(14) ?
C28 C34 C35 . . 118.08(12) ?
C34 C35 C36 . . 119.80(13) ?
C37 C36 C35 . . 122.06(12) ?
C36 C37 C29 . . 118.28(12) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C7 N1 C1 C6 . . . . 42.48(18) ?
C13 N1 C1 C6 . . . . -130.33(13) ?
C7 N1 C1 C2 . . . . -137.94(13) ?
C13 N1 C1 C2 . . . . 49.25(17) ?
C6 C1 C2 C3 . . . . -0.56(19) ?
N1 C1 C2 C3 . . . . 179.86(12) ?
C1 C2 C3 C4 . . . . -0.7(2) ?
C2 C3 C4 C5 . . . . 0.9(2) ?
C3 C4 C5 C6 . . . . 0.1(2) ?
C2 C1 C6 C5 . . . . 1.5(2) ?
N1 C1 C6 C5 . . . . -178.90(13) ?
C4 C5 C6 C1 . . . . -1.3(2) ?
C1 N1 C7 C12 . . . . -155.56(12) ?
C13 N1 C7 C12 . . . . 17.01(18) ?
C1 N1 C7 C8 . . . . 23.74(19) ?
C13 N1 C7 C8 . . . . -163.68(12) ?
C12 C7 C8 C9 . . . . 1.70(19) ?
N1 C7 C8 C9 . . . . -177.63(12) ?
C7 C8 C9 C10 . . . . -1.1(2) ?
C8 C9 C10 C11 . . . . 0.0(2) ?
C9 C10 C11 C12 . . . . 0.4(2) ?
C10 C11 C12 C7 . . . . 0.2(2) ?
C8 C7 C12 C11 . . . . -1.28(19) ?
N1 C7 C12 C11 . . . . 178.04(12) ?
C7 N1 C13 C14 . . . . -120.44(13) ?
C1 N1 C13 C14 . . . . 52.50(17) ?
C7 N1 C13 C18 . . . . 59.65(17) ?
C1 N1 C13 C18 . . . . -127.41(13) ?
C18 C13 C14 C15 . . . . 0.58(19) ?
N1 C13 C14 C15 . . . . -179.33(11) ?
C13 C14 C15 C16 . . . . -0.36(19) ?
C14 C15 C16 C17 . . . . -0.20(18) ?
C14 C15 C16 C19 . . . . -179.63(11) ?
C15 C16 C17 C18 . . . . 0.54(19) ?
C19 C16 C17 C18 . . . . 179.97(12) ?
C16 C17 C18 C13 . . . . -0.3(2) ?
C14 C13 C18 C17 . . . . -0.25(19) ?
N1 C13 C18 C17 . . . . 179.67(12) ?
C15 C16 C19 C24 . . . . -158.34(12) ?
C17 C16 C19 C24 . . . . 22.24(18) ?
C15 C16 C19 C20 . . . . 21.91(18) ?
C17 C16 C19 C20 . . . . -157.51(12) ?
C24 C19 C20 C21 . . . . -0.63(18) ?
C16 C19 C20 C21 . . . . 179.13(11) ?
C19 C20 C21 C22 . . . . 0.06(19) ?
C20 C21 C22 C23 . . . . 0.84(18) ?
C20 C21 C22 C25 . . . . -177.90(12) ?
C21 C22 C23 C24 . . . . -1.21(19) ?
C25 C22 C23 C24 . . . . 177.68(12) ?
C22 C23 C24 C19 . . . . 0.7(2) ?
C20 C19 C24 C23 . . . . 0.26(18) ?
C16 C19 C24 C23 . . . . -179.50(11) ?
C21 C22 C25 C26 . . . . 4.6(2) ?
C23 C22 C25 C26 . . . . -174.19(14) ?
C22 C25 C26 C30 . . . . 176.51(13) ?
C22 C25 C26 C27 . . . . -6.2(2) ?
C25 C26 C27 O1 . . . . 4.0(2) ?
C30 C26 C27 O1 . . . . -178.43(13) ?
C25 C26 C27 C28 . . . . -176.09(12) ?
C30 C26 C27 C28 . . . . 1.53(13) ?
O1 C27 C28 C34 . . . . 2.4(2) ?
C26 C27 C28 C34 . . . . -177.52(12) ?
O1 C27 C28 C29 . . . . 179.38(12) ?
C26 C27 C28 C29 . . . . -0.57(13) ?
C34 C28 C29 C37 . . . . -0.45(18) ?
C27 C28 C29 C37 . . . . -177.55(11) ?
C34 C28 C29 C30 . . . . 176.47(11) ?
C27 C28 C29 C30 . . . . -0.63(14) ?
C28 C29 C30 C31 . . . . -175.03(12) ?
C37 C29 C30 C31 . . . . 1.4(2) ?
C28 C29 C30 C26 . . . . 1.60(13) ?
C37 C29 C30 C26 . . . . 177.99(13) ?
C25 C26 C30 C31 . . . . -7.6(2) ?
C27 C26 C30 C31 . . . . 174.60(12) ?
C25 C26 C30 C29 . . . . 175.90(11) ?
C27 C26 C30 C29 . . . . -1.92(13) ?
C29 C30 C31 C32 . . . . -10.9(2) ?
C26 C30 C31 C32 . . . . 173.09(12) ?
C29 C30 C31 C33 . . . . 168.48(12) ?
C26 C30 C31 C33 . . . . -7.5(2) ?
C29 C28 C34 C35 . . . . 0.91(18) ?
C27 C28 C34 C35 . . . . 177.51(11) ?
C28 C34 C35 C36 . . . . -0.50(19) ?
C34 C35 C36 C37 . . . . -0.4(2) ?
C35 C36 C37 C29 . . . . 0.8(2) ?
C28 C29 C37 C36 . . . . -0.42(18) ?
C30 C29 C37 C36 . . . . -176.50(12) ?



