# 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 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_AEC140421
_database_code_depnum_ccdc_archive 'CCDC 2128949'
loop_
_audit_author_name
_audit_author_address
'Rafael Rafael Arcos-Ramos'
;Instituto de Ciencias Nucleares, UNAM
Mexico
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2022-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        BuO-BTD
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H28 N2 O2 S'
_chemical_formula_sum            'C26 H28 N2 O2 S'
_chemical_formula_weight         432.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      Orthorhombic
_symmetry_space_group_name_H-M   Pnca
_space_group_name_Hall           -P2a2n

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

_cell_length_a                   7.7834(2)
_cell_length_b                   76.7442(14)
_cell_length_c                   11.2014(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6690.9(3)
_cell_formula_units_Z            12
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8904
_cell_measurement_theta_min      4.919
_cell_measurement_theta_max      71.505

_exptl_crystal_description       block
_exptl_crystal_colour            yellow

_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             2993

_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.485
_exptl_absorpt_correction_T_min  0.6088
_exptl_absorpt_correction_T_max  0.9998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      173(2)
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.1978
_diffrn_reflns_number            21065
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -90
_diffrn_reflns_limit_k_max       71
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.455
_diffrn_reflns_theta_max         65.081
_diffrn_reflns_theta_full        65.081
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5694
_reflns_number_gt                5321
_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-2018/3 (Sheldrick, 2018)'
_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)+79.5114P] 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         5694
_refine_ls_number_parameters     423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.1188
_refine_ls_wR_factor_ref         0.2511
_refine_ls_wR_factor_gt          0.2496
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_restrained_S_all      1.212
_refine_ls_shift/su_max          0.003
_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
C3 C 0.3349(8) 0.15805(8) 0.3286(5) 0.0195(13) Uani 1 1 d . . . . .
C4 C 0.3207(8) 0.17690(9) 0.3301(5) 0.0215(14) Uani 1 1 d . . . . .
C6 C 0.4636(9) 0.18762(9) 0.3665(6) 0.0229(14) Uani 1 1 d . . . . .
C7 C 0.4521(8) 0.20675(8) 0.3680(6) 0.0218(14) Uani 1 1 d . . . . .
C8 C 0.3587(8) 0.21589(9) 0.2817(6) 0.0213(14) Uani 1 1 d . . . . .
H8 H 0.299483 0.209526 0.221646 0.026 Uiso 1 1 calc R U . . .
C9 C 0.3496(9) 0.23401(9) 0.2808(6) 0.0249(15) Uani 1 1 d . . . . .
H9 H 0.288660 0.239898 0.219392 0.030 Uiso 1 1 calc R U . . .
C10 C 0.4306(9) 0.24337(8) 0.3707(6) 0.0251(14) Uani 1 1 d . . . . .
C12 C 0.3415(9) 0.27069(9) 0.2907(6) 0.0294(16) Uani 1 1 d . . . . .
H12A H 0.221456 0.266532 0.283981 0.035 Uiso 1 1 calc R U . . .
H12B H 0.398589 0.269054 0.212502 0.035 Uiso 1 1 calc R U . . .
C13 C 0.3440(9) 0.28966(9) 0.3251(6) 0.0283(15) Uani 1 1 d . . . . .
H13A H 0.297602 0.296596 0.257883 0.034 Uiso 1 1 calc R U . . .
H13B H 0.464706 0.293289 0.337589 0.034 Uiso 1 1 calc R U . . .
C14 C 0.2423(11) 0.29389(9) 0.4362(7) 0.0347(17) Uani 1 1 d . . . . .
H14A H 0.291130 0.287330 0.504359 0.042 Uiso 1 1 calc R U . . .
H14B H 0.122212 0.289965 0.425050 0.042 Uiso 1 1 calc R U . . .
C15 C 0.2425(13) 0.31326(10) 0.4662(9) 0.052(2) Uani 1 1 d . . . . .
H15A H 0.360422 0.317081 0.482233 0.078 Uiso 1 1 calc R U . . .
H15B H 0.171371 0.315293 0.537050 0.078 Uiso 1 1 calc R U . . .
H15C H 0.195891 0.319856 0.398689 0.078 Uiso 1 1 calc R U . . .
C16 C 0.5257(9) 0.23453(9) 0.4583(6) 0.0269(15) Uani 1 1 d . . . . .
H16 H 0.584134 0.240901 0.518577 0.032 Uiso 1 1 calc R U . . .
C17 C 0.5342(9) 0.21656(9) 0.4566(6) 0.0260(15) Uani 1 1 d . . . . .
H17 H 0.597349 0.210708 0.517124 0.031 Uiso 1 1 calc R U . . .
C18 C 0.6064(8) 0.17868(9) 0.3993(6) 0.0231(14) Uani 1 1 d . . . . .
H18 H 0.703574 0.185211 0.424558 0.028 Uiso 1 1 calc R U . . .
C19 C 0.6204(9) 0.16023(9) 0.3986(6) 0.0244(14) Uani 1 1 d . . . . .
H19 H 0.725931 0.155151 0.423264 0.029 Uiso 1 1 calc R U . . .
C20 C 0.4899(8) 0.14936(8) 0.3641(6) 0.0210(14) Uani 1 1 d . . . . .
C21 C 0.5061(8) 0.13019(8) 0.3670(6) 0.0210(14) Uani 1 1 d . . . . .
C22 C 0.6008(8) 0.12201(9) 0.4570(6) 0.0227(14) Uani 1 1 d . . . . .
H22 H 0.649234 0.128835 0.519228 0.027 Uiso 1 1 calc R U . . .
C23 C 0.6252(8) 0.10427(8) 0.4569(6) 0.0234(14) Uani 1 1 d . . . . .
H23 H 0.692910 0.099026 0.517681 0.028 Uiso 1 1 calc R U . . .
C24 C 0.5513(8) 0.09389(8) 0.3685(6) 0.0214(13) Uani 1 1 d . . . . .
C26 C 0.5078(9) 0.06517(9) 0.2892(6) 0.0278(15) Uani 1 1 d . . . . .
H26A H 0.552966 0.067784 0.208495 0.033 Uiso 1 1 calc R U . . .
H26B H 0.381703 0.066849 0.288400 0.033 Uiso 1 1 calc R U . . .
C27 C 0.5512(9) 0.04669(9) 0.3240(6) 0.0295(15) Uani 1 1 d . . . . .
H27A H 0.677335 0.045626 0.333032 0.035 Uiso 1 1 calc R U . . .
H27B H 0.515152 0.038738 0.259055 0.035 Uiso 1 1 calc R U . . .
C28 C 0.4650(11) 0.04108(9) 0.4398(6) 0.0334(17) Uani 1 1 d . . . . .
H28A H 0.338964 0.042232 0.431093 0.040 Uiso 1 1 calc R U . . .
H28B H 0.502097 0.048931 0.504980 0.040 Uiso 1 1 calc R U . . .
C29 C 0.5084(11) 0.02229(9) 0.4734(7) 0.0378(19) Uani 1 1 d . . . . .
H29A H 0.466055 0.014402 0.411278 0.057 Uiso 1 1 calc R U . . .
H29B H 0.453818 0.019398 0.549725 0.057 Uiso 1 1 calc R U . . .
H29C H 0.633268 0.021035 0.480895 0.057 Uiso 1 1 calc R U . . .
C30 C 0.4523(9) 0.10157(9) 0.2798(6) 0.0264(15) Uani 1 1 d . . . . .
H30 H 0.401949 0.094596 0.219170 0.032 Uiso 1 1 calc R U . . .
C31 C 0.4271(8) 0.11952(9) 0.2801(6) 0.0234(14) Uani 1 1 d . . . . .
H31 H 0.355779 0.124671 0.221005 0.028 Uiso 1 1 calc R U . . .
C34 C 1.7284(8) 0.49086(8) 0.4937(6) 0.0225(13) Uani 1 1 d . . . . .
C35 C 1.7043(8) 0.48138(8) 0.3839(6) 0.0197(13) Uani 1 1 d . . . . .
C36 C 1.6625(8) 0.46261(8) 0.3804(6) 0.0191(13) Uani 1 1 d . . . . .
C37 C 1.7343(8) 0.45062(8) 0.4621(6) 0.0224(14) Uani 1 1 d . . . . .
H37 H 1.808918 0.454729 0.523007 0.027 Uiso 1 1 calc R U . . .
C38 C 1.6983(8) 0.43321(8) 0.4549(6) 0.0234(14) Uani 1 1 d . . . . .
H38 H 1.750481 0.425331 0.509355 0.028 Uiso 1 1 calc R U . . .
C39 C 1.5846(8) 0.42687(8) 0.3673(6) 0.0207(14) Uani 1 1 d . . . . .
C41 C 1.4319(9) 0.40248(8) 0.2856(6) 0.0254(15) Uani 1 1 d . . . . .
H41A H 1.476896 0.403806 0.203432 0.030 Uiso 1 1 calc R U . . .
H41B H 1.321471 0.408822 0.291325 0.030 Uiso 1 1 calc R U . . .
C42 C 1.4058(9) 0.38352(8) 0.3141(6) 0.0256(15) Uani 1 1 d . . . . .
H42A H 1.518837 0.377616 0.315307 0.031 Uiso 1 1 calc R U . . .
H42B H 1.336107 0.378121 0.250029 0.031 Uiso 1 1 calc R U . . .
C43 C 1.3166(10) 0.38062(9) 0.4335(6) 0.0291(16) Uani 1 1 d . . . . .
H43A H 1.391329 0.384980 0.498466 0.035 Uiso 1 1 calc R U . . .
H43B H 1.208384 0.387386 0.435279 0.035 Uiso 1 1 calc R U . . .
C44 C 1.2766(11) 0.36148(9) 0.4553(8) 0.0401(19) Uani 1 1 d . . . . .
H44A H 1.200634 0.357170 0.392033 0.060 Uiso 1 1 calc R U . . .
H44B H 1.219636 0.360176 0.532792 0.060 Uiso 1 1 calc R U . . .
H44C H 1.383638 0.354758 0.455028 0.060 Uiso 1 1 calc R U . . .
C45 C 1.5122(8) 0.43844(8) 0.2840(6) 0.0222(14) Uani 1 1 d . . . . .
H45 H 1.436191 0.434416 0.223625 0.027 Uiso 1 1 calc R U . . .
C46 C 1.5557(9) 0.45605(8) 0.2929(6) 0.0236(14) Uani 1 1 d . . . . .
H46 H 1.509422 0.463915 0.235793 0.028 Uiso 1 1 calc R U . . .
C47 C 1.7281(8) 0.49107(8) 0.2822(6) 0.0215(14) Uani 1 1 d . . . . .
H47 H 1.714156 0.485425 0.207328 0.026 Uiso 1 1 calc R U . . .
N1 N 0.1633(7) 0.18262(7) 0.3000(5) 0.0264(13) Uani 1 1 d . . . . .
N2 N 0.1880(7) 0.15020(7) 0.2956(5) 0.0239(12) Uani 1 1 d . . . . .
N3 N 1.7098(8) 0.48421(7) 0.6047(5) 0.0302(14) Uani 1 1 d . . . . .
O1 O 0.4300(6) 0.26110(6) 0.3808(4) 0.0290(11) Uani 1 1 d . . . . .
O2 O 0.5859(6) 0.07646(6) 0.3761(4) 0.0282(11) Uani 1 1 d . . . . .
O3 O 1.5534(6) 0.40941(6) 0.3708(4) 0.0253(10) Uani 1 1 d . . . . .
S1 S 0.0484(2) 0.16559(2) 0.27243(17) 0.0297(4) Uani 1 1 d . . . . .
S2 S 1.750000 0.500000 0.6962(2) 0.0334(6) Uani 1 2 d S T P . .


_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
C3 N2 1.343(8) . ?
C3 C20 1.435(9) . ?
C3 C4 1.451(9) . ?
C4 N1 1.345(8) . ?
C4 C6 1.442(9) . ?
C6 C18 1.357(9) . ?
C6 C7 1.471(9) . ?
C7 C8 1.398(9) . ?
C7 C17 1.400(9) . ?
C8 C9 1.392(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(10) . ?
C9 H9 0.9500 . ?
C10 O1 1.366(8) . ?
C10 C16 1.404(9) . ?
C12 O1 1.426(8) . ?
C12 C13 1.506(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.510(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.524(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.381(9) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.421(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.370(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.477(9) . ?
C21 C22 1.397(9) . ?
C21 C31 1.413(9) . ?
C22 C23 1.375(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(9) . ?
C23 H23 0.9500 . ?
C24 O2 1.367(8) . ?
C24 C30 1.389(9) . ?
C26 O2 1.438(8) . ?
C26 C27 1.509(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.523(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.528(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.391(9) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C34 N3 1.351(9) . ?
C34 C35 1.441(9) . ?
C34 C34 1.443(12) 3_865 ?
C35 C47 1.373(9) . ?
C35 C36 1.477(9) . ?
C36 C46 1.380(9) . ?
C36 C37 1.413(9) . ?
C37 C38 1.368(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.408(9) . ?
C38 H38 0.9500 . ?
C39 O3 1.362(7) . ?
C39 C45 1.406(9) . ?
C41 O3 1.445(8) . ?
C41 C42 1.503(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.523(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.521(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.397(9) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C47 1.412(13) 3_865 ?
C47 H47 0.9500 . ?
N1 S1 1.614(6) . ?
N2 S1 1.626(6) . ?
N3 S2 1.617(6) . ?

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
N2 C3 C20 125.7(6) . . ?
N2 C3 C4 112.7(6) . . ?
C20 C3 C4 121.6(6) . . ?
N1 C4 C6 126.0(6) . . ?
N1 C4 C3 113.1(6) . . ?
C6 C4 C3 120.9(6) . . ?
C18 C6 C4 114.8(6) . . ?
C18 C6 C7 123.4(6) . . ?
C4 C6 C7 121.7(6) . . ?
C8 C7 C17 117.3(6) . . ?
C8 C7 C6 121.6(6) . . ?
C17 C7 C6 121.1(6) . . ?
C9 C8 C7 122.1(6) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C10 C9 C8 119.3(6) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
O1 C10 C9 125.1(6) . . ?
O1 C10 C16 115.2(6) . . ?
C9 C10 C16 119.7(6) . . ?
O1 C12 C13 108.1(6) . . ?
O1 C12 H12A 110.1 . . ?
C13 C12 H12A 110.1 . . ?
O1 C12 H12B 110.1 . . ?
C13 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
C12 C13 C14 114.3(6) . . ?
C12 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 C15 113.0(6) . . ?
C13 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C10 119.9(6) . . ?
C17 C16 H16 120.0 . . ?
C10 C16 H16 120.0 . . ?
C16 C17 C7 121.6(6) . . ?
C16 C17 H17 119.2 . . ?
C7 C17 H17 119.2 . . ?
C6 C18 C19 124.4(6) . . ?
C6 C18 H18 117.8 . . ?
C19 C18 H18 117.8 . . ?
C20 C19 C18 123.5(6) . . ?
C20 C19 H19 118.3 . . ?
C18 C19 H19 118.3 . . ?
C19 C20 C3 114.8(6) . . ?
C19 C20 C21 122.5(6) . . ?
C3 C20 C21 122.7(6) . . ?
C22 C21 C31 117.8(6) . . ?
C22 C21 C20 120.6(6) . . ?
C31 C21 C20 121.7(6) . . ?
C23 C22 C21 121.2(6) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 120.6(6) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
O2 C24 C30 124.7(6) . . ?
O2 C24 C23 115.7(6) . . ?
C30 C24 C23 119.6(6) . . ?
O2 C26 C27 107.2(6) . . ?
O2 C26 H26A 110.3 . . ?
C27 C26 H26A 110.3 . . ?
O2 C26 H26B 110.3 . . ?
C27 C26 H26B 110.3 . . ?
H26A C26 H26B 108.5 . . ?
C26 C27 C28 112.8(6) . . ?
C26 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
C26 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 C29 112.3(6) . . ?
C27 C28 H28A 109.1 . . ?
C29 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
C29 C28 H28B 109.1 . . ?
H28A C28 H28B 107.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C30 C31 119.8(6) . . ?
C24 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C21 120.9(6) . . ?
C30 C31 H31 119.5 . . ?
C21 C31 H31 119.5 . . ?
N3 C34 C35 125.5(5) . . ?
N3 C34 C34 113.1(4) . 3_865 ?
C35 C34 C34 121.4(4) . 3_865 ?
C47 C35 C34 114.6(6) . . ?
C47 C35 C36 122.4(6) . . ?
C34 C35 C36 122.9(6) . . ?
C46 C36 C37 117.5(6) . . ?
C46 C36 C35 120.5(6) . . ?
C37 C36 C35 122.0(6) . . ?
C38 C37 C36 121.1(6) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C37 C38 C39 120.5(6) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
O3 C39 C45 124.6(6) . . ?
O3 C39 C38 115.6(6) . . ?
C45 C39 C38 119.8(6) . . ?
O3 C41 C42 107.8(5) . . ?
O3 C41 H41A 110.2 . . ?
C42 C41 H41A 110.2 . . ?
O3 C41 H41B 110.2 . . ?
C42 C41 H41B 110.2 . . ?
H41A C41 H41B 108.5 . . ?
C41 C42 C43 112.9(6) . . ?
C41 C42 H42A 109.0 . . ?
C43 C42 H42A 109.0 . . ?
C41 C42 H42B 109.0 . . ?
C43 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
C44 C43 C42 112.1(6) . . ?
C44 C43 H43A 109.2 . . ?
C42 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
C42 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C39 117.8(6) . . ?
C46 C45 H45 121.1 . . ?
C39 C45 H45 121.1 . . ?
C36 C46 C45 123.3(6) . . ?
C36 C46 H46 118.3 . . ?
C45 C46 H46 118.3 . . ?
C35 C47 C47 123.9(4) . 3_865 ?
C35 C47 H47 118.0 . . ?
C47 C47 H47 118.0 3_865 . ?
C4 N1 S1 106.8(5) . . ?
C3 N2 S1 106.7(4) . . ?
C34 N3 S2 106.2(4) . . ?
C10 O1 C12 117.2(5) . . ?
C24 O2 C26 117.6(5) . . ?
C39 O3 C41 117.4(5) . . ?
N1 S1 N2 100.8(3) . . ?
N3 S2 N3 101.4(4) . 3_865 ?

_refine_diff_density_max         0.450
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.100


_exptl_crystal_preparation       Luminescent
