# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_gby387
_database_code_depnum_ccdc_archive 'CCDC 2382091'
loop_
_audit_author_name
_audit_author_address
'Satyajit Saha'
;Institute of Chemical Technology, Mumbai
India
;
_audit_update_record             
;
2024-09-05 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_audit_creation_date             2024-01-12
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        gby-387
_chemical_formula_moiety         'C40 H28 N2 O'
_chemical_formula_sum            'C40 H28 N2 O'
_chemical_formula_weight         552.64
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.684(5)
_cell_length_b                   13.065(7)
_cell_length_c                   13.900(8)
_cell_angle_alpha                90.755(16)
_cell_angle_beta                 91.986(17)
_cell_angle_gamma                105.581(16)
_cell_volume                     1517.8(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2568
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.99
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6684
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0898 before and 0.0684 after correction.
The Ratio of minimum to maximum transmission is 0.8963.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             580
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.6
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1277
_diffrn_reflns_av_unetI/netI     0.0868
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            63889
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.119
_diffrn_reflns_theta_min         1.619
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3412
_reflns_number_total             8009
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         8009
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1861
_refine_ls_R_factor_gt           0.0703
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0688P)²+0.2852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1903
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C16(H16), C6(H6), C20(H20), C17(H17), C19(H19), C3(H3), C7(H7),
 C14(H14), C30(H30), C40(H40), C28(H28), C11(H11), C13(H13), C24(H24), C12(H12),
  C1(H1), C27(H27), C39(H39), C36(H36), C34(H34), C25(H25), C26(H26), C38(H38),
 C31(H31), C32(H32), C37(H37), C33(H33)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
N1 N 0.7504(2) 0.49917(15) 1.04425(13) 0.0482(5) Uani 1 1 d . . . . .
N2 N 0.6823(2) 0.55985(16) 0.90292(14) 0.0528(5) Uani 1 1 d . . . . .
C9 C 0.7065(3) 0.46132(18) 0.88942(16) 0.0444(6) Uani 1 1 d . . . . .
C15 C 0.6904(3) 0.41315(18) 0.79176(16) 0.0436(6) Uani 1 1 d . . . . .
C5 C 0.7773(3) 0.31888(18) 0.99977(15) 0.0455(6) Uani 1 1 d . . . . .
C8 C 0.7472(3) 0.42051(18) 0.97505(16) 0.0440(6) Uani 1 1 d . . . . .
C10 C 0.7095(3) 0.58131(19) 0.99662(18) 0.0509(6) Uani 1 1 d . . . . .
C18 C 0.6472(3) 0.32128(19) 0.60472(16) 0.0478(6) Uani 1 1 d . . . . .
C4 C 0.9133(3) 0.3148(2) 1.05400(16) 0.0521(6) Uani 1 1 d . . . . .
H4 H 0.986686 0.377559 1.075143 0.063 Uiso 1 1 calc R U . . .
O1 O 0.7743(4) -0.06254(19) 1.05461(16) 0.1162(10) Uani 1 1 d . . . . .
C21 C 0.6177(3) 0.27073(19) 0.50628(16) 0.0523(6) Uani 1 1 d . . . . .
C16 C 0.7760(3) 0.34311(19) 0.76318(16) 0.0492(6) Uani 1 1 d . . . . .
H16 H 0.847899 0.325468 0.806756 0.059 Uiso 1 1 calc R U . . .
C22 C 0.4731(3) 0.2079(2) 0.47755(16) 0.0524(6) Uani 1 1 d . . . . .
C6 C 0.6695(3) 0.22352(19) 0.96842(17) 0.0533(6) Uani 1 1 d . . . . .
H6 H 0.578705 0.224914 0.931511 0.064 Uiso 1 1 calc R U . . .
C20 C 0.5877(3) 0.44025(19) 0.72361(17) 0.0516(6) Uani 1 1 d . . . . .
H20 H 0.533521 0.490177 0.739569 0.062 Uiso 1 1 calc R U . . .
C35 C 0.4329(3) 0.1754(2) 0.37478(17) 0.0547(7) Uani 1 1 d . . . . .
C17 C 0.7563(3) 0.29898(19) 0.67095(16) 0.0511(6) Uani 1 1 d . . . . .
H17 H 0.817247 0.253674 0.653115 0.061 Uiso 1 1 calc R U . . .
C23 C 0.7567(3) 0.2949(2) 0.44194(16) 0.0561(7) Uani 1 1 d . . . . .
C29 C 0.3430(3) 0.1666(2) 0.54577(17) 0.0548(7) Uani 1 1 d . . . . .
C19 C 0.5655(3) 0.3938(2) 0.63240(17) 0.0572(7) Uani 1 1 d . . . . .
H19 H 0.494021 0.411582 0.588633 0.069 Uiso 1 1 calc R U . . .
C2 C 0.8324(4) 0.1250(2) 1.04652(17) 0.0582(7) Uani 1 1 d . . . . .
C3 C 0.9395(3) 0.2192(2) 1.07634(17) 0.0604(7) Uani 1 1 d . . . . .
H3 H 1.031217 0.217686 1.112264 0.072 Uiso 1 1 calc R U . . .
C7 C 0.6960(3) 0.1281(2) 0.99143(18) 0.0598(7) Uani 1 1 d . . . . .
H7 H 0.623171 0.065087 0.970380 0.072 Uiso 1 1 calc R U . . .
C14 C 0.7832(3) 0.5037(2) 1.14213(17) 0.0587(7) Uani 1 1 d . . . . .
H14 H 0.805470 0.446470 1.173335 0.070 Uiso 1 1 calc R U . . .
C30 C 0.3706(4) 0.1178(2) 0.62962(19) 0.0640(7) Uani 1 1 d . . . . .
H30 H 0.474001 0.114646 0.645967 0.077 Uiso 1 1 calc R U . . .
C40 C 0.3720(3) 0.0697(2) 0.34734(19) 0.0644(7) Uani 1 1 d . . . . .
H40 H 0.354382 0.017830 0.393917 0.077 Uiso 1 1 calc R U . . .
C28 C 0.8026(3) 0.2145(2) 0.39399(18) 0.0644(8) Uani 1 1 d . . . . .
H28 H 0.745972 0.144081 0.402168 0.077 Uiso 1 1 calc R U . . .
C11 C 0.7095(3) 0.6738(2) 1.0502(2) 0.0664(8) Uani 1 1 d . . . . .
H11 H 0.684246 0.730625 1.019934 0.080 Uiso 1 1 calc R U . . .
C13 C 0.7822(3) 0.5931(2) 1.1918(2) 0.0696(8) Uani 1 1 d . . . . .
H13 H 0.805762 0.597705 1.257714 0.083 Uiso 1 1 calc R U . . .
C24 C 0.8475(4) 0.3984(2) 0.4303(2) 0.0768(9) Uani 1 1 d . . . . .
H24 H 0.822540 0.453817 0.463436 0.092 Uiso 1 1 calc R U . . .
C12 C 0.7462(4) 0.6793(3) 1.1452(2) 0.0746(9) Uani 1 1 d . . . . .
H12 H 0.747743 0.740600 1.180436 0.090 Uiso 1 1 calc R U . . .
C1 C 0.8621(5) 0.0235(3) 1.0740(2) 0.0840(10) Uani 1 1 d . . . . .
H1 H 0.956293 0.026282 1.109154 0.101 Uiso 1 1 calc R U . . .
C27 C 0.9309(4) 0.2374(3) 0.3344(2) 0.0800(9) Uani 1 1 d . . . . .
H27 H 0.958843 0.182433 0.302425 0.096 Uiso 1 1 calc R U . . .
C39 C 0.3369(4) 0.0402(3) 0.2514(2) 0.0785(9) Uani 1 1 d . . . . .
H39 H 0.298839 -0.031236 0.233562 0.094 Uiso 1 1 calc R U . . .
C36 C 0.4517(4) 0.2504(2) 0.30439(19) 0.0765(9) Uani 1 1 d . . . . .
H36 H 0.490698 0.322069 0.321428 0.092 Uiso 1 1 calc R U . . .
C34 C 0.1880(4) 0.1687(3) 0.5240(2) 0.0850(10) Uani 1 1 d . . . . .
H34 H 0.164731 0.200160 0.467684 0.102 Uiso 1 1 calc R U . . .
C25 C 0.9764(4) 0.4203(3) 0.3693(2) 0.0869(11) Uani 1 1 d . . . . .
H25 H 1.035039 0.490207 0.360797 0.104 Uiso 1 1 calc R U . . .
C26 C 1.0166(4) 0.3395(3) 0.3220(2) 0.0852(10) Uani 1 1 d . . . . .
H26 H 1.102427 0.354373 0.281496 0.102 Uiso 1 1 calc R U . . .
C38 C 0.3582(4) 0.1164(3) 0.1828(2) 0.0874(10) Uani 1 1 d . . . . .
H38 H 0.334764 0.096649 0.118296 0.105 Uiso 1 1 calc R U . . .
C31 C 0.2491(5) 0.0737(3) 0.6894(2) 0.0863(10) Uani 1 1 d . . . . .
H31 H 0.271129 0.041430 0.745485 0.104 Uiso 1 1 calc R U . . .
C32 C 0.0978(5) 0.0768(3) 0.6675(3) 0.1007(12) Uani 1 1 d . . . . .
H32 H 0.016074 0.046665 0.708319 0.121 Uiso 1 1 calc R U . . .
C37 C 0.4136(5) 0.2210(3) 0.2090(2) 0.0944(11) Uani 1 1 d . . . . .
H37 H 0.425801 0.272807 0.162416 0.113 Uiso 1 1 calc R U . . .
C33 C 0.0654(4) 0.1243(3) 0.5856(3) 0.1048(12) Uani 1 1 d . . . . .
H33 H -0.038600 0.127086 0.570600 0.126 Uiso 1 1 calc R U . . .


_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
N1 C8 1.393(3) . ?
N1 C10 1.387(3) . ?
N1 C14 1.378(3) . ?
N2 C9 1.370(3) . ?
N2 C10 1.328(3) . ?
C9 C15 1.475(3) . ?
C9 C8 1.384(3) . ?
C15 C16 1.387(3) . ?
C15 C20 1.392(3) . ?
C5 C8 1.463(3) . ?
C5 C4 1.392(3) . ?
C5 C6 1.396(3) . ?
C10 C11 1.411(3) . ?
C18 C21 1.495(3) . ?
C18 C17 1.388(3) . ?
C18 C19 1.385(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.367(3) . ?
O1 C1 1.198(4) . ?
C21 C22 1.347(3) . ?
C21 C23 1.495(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(3) . ?
C22 C35 1.487(3) . ?
C22 C29 1.492(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.367(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.383(3) . ?
C35 C40 1.382(4) . ?
C35 C36 1.377(4) . ?
C17 H17 0.9300 . ?
C23 C28 1.390(4) . ?
C23 C24 1.384(4) . ?
C29 C30 1.381(4) . ?
C29 C34 1.377(4) . ?
C19 H19 0.9300 . ?
C2 C3 1.377(4) . ?
C2 C7 1.398(4) . ?
C2 C1 1.470(4) . ?
C3 H3 0.9300 . ?
C7 H7 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.350(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.372(4) . ?
C40 H40 0.9300 . ?
C40 C39 1.384(4) . ?
C28 H28 0.9300 . ?
C28 C27 1.382(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.344(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.408(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.399(4) . ?
C12 H12 0.9300 . ?
C1 H1 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.358(4) . ?
C39 H39 0.9300 . ?
C39 C38 1.368(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.380(4) . ?
C34 H34 0.9300 . ?
C34 C33 1.395(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.364(5) . ?
C26 H26 0.9300 . ?
C38 H38 0.9300 . ?
C38 C37 1.362(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.349(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.360(5) . ?
C37 H37 0.9300 . ?
C33 H33 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 N1 C8 106.68(19) . . ?
C14 N1 C8 131.4(2) . . ?
C14 N1 C10 121.9(2) . . ?
C10 N2 C9 105.1(2) . . ?
N2 C9 C15 119.9(2) . . ?
N2 C9 C8 111.7(2) . . ?
C8 C9 C15 128.4(2) . . ?
C16 C15 C9 123.0(2) . . ?
C16 C15 C20 117.7(2) . . ?
C20 C15 C9 119.3(2) . . ?
C4 C5 C8 121.2(2) . . ?
C4 C5 C6 118.6(2) . . ?
C6 C5 C8 120.2(2) . . ?
N1 C8 C5 122.2(2) . . ?
C9 C8 N1 104.8(2) . . ?
C9 C8 C5 133.0(2) . . ?
N1 C10 C11 118.3(2) . . ?
N2 C10 N1 111.7(2) . . ?
N2 C10 C11 129.9(3) . . ?
C17 C18 C21 122.2(2) . . ?
C19 C18 C21 120.2(2) . . ?
C19 C18 C17 117.6(2) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 H4 119.8 . . ?
C22 C21 C18 121.4(2) . . ?
C22 C21 C23 122.3(2) . . ?
C23 C21 C18 116.3(2) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.2(2) . . ?
C17 C16 H16 119.4 . . ?
C21 C22 C35 121.7(2) . . ?
C21 C22 C29 122.7(2) . . ?
C35 C22 C29 115.6(2) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.7(2) . . ?
C7 C6 H6 119.7 . . ?
C15 C20 H20 119.6 . . ?
C19 C20 C15 120.7(2) . . ?
C19 C20 H20 119.6 . . ?
C40 C35 C22 121.2(2) . . ?
C36 C35 C22 120.7(2) . . ?
C36 C35 C40 118.1(2) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 C18 121.0(2) . . ?
C16 C17 H17 119.5 . . ?
C28 C23 C21 121.4(2) . . ?
C24 C23 C21 121.0(3) . . ?
C24 C23 C28 117.6(3) . . ?
C30 C29 C22 121.4(2) . . ?
C34 C29 C22 121.2(3) . . ?
C34 C29 C30 117.3(3) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.5(2) . . ?
C20 C19 H19 119.2 . . ?
C3 C2 C7 119.0(2) . . ?
C3 C2 C1 119.7(3) . . ?
C7 C2 C1 121.3(3) . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C6 C7 C2 120.2(2) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
N1 C14 H14 120.7 . . ?
C13 C14 N1 118.5(3) . . ?
C13 C14 H14 120.7 . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.5(3) . . ?
C31 C30 H30 119.3 . . ?
C35 C40 H40 119.6 . . ?
C35 C40 C39 120.8(3) . . ?
C39 C40 H40 119.6 . . ?
C23 C28 H28 119.4 . . ?
C27 C28 C23 121.1(3) . . ?
C27 C28 H28 119.4 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(3) . . ?
C12 C11 H11 120.2 . . ?
C14 C13 H13 119.5 . . ?
C14 C13 C12 121.0(3) . . ?
C12 C13 H13 119.5 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.5(3) . . ?
C25 C24 H24 119.7 . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
O1 C1 C2 125.0(3) . . ?
O1 C1 H1 117.5 . . ?
C2 C1 H1 117.5 . . ?
C28 C27 H27 119.7 . . ?
C26 C27 C28 120.6(3) . . ?
C26 C27 H27 119.7 . . ?
C40 C39 H39 120.1 . . ?
C38 C39 C40 119.9(3) . . ?
C38 C39 H39 120.1 . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C37 121.0(3) . . ?
C37 C36 H36 119.5 . . ?
C29 C34 H34 119.6 . . ?
C29 C34 C33 120.8(3) . . ?
C33 C34 H34 119.6 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 C39 120.0(3) . . ?
C37 C38 H38 120.0 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(3) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.8(3) . . ?
C33 C32 H32 120.1 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37 119.9 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.0(4) . . ?
C32 C33 H33 120.0 . . ?

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
N1 C10 C11 C12 -1.0(4) . . . . ?
N1 C14 C13 C12 1.0(4) . . . . ?
N2 C9 C15 C16 150.3(2) . . . . ?
N2 C9 C15 C20 -28.2(3) . . . . ?
N2 C9 C8 N1 -0.9(3) . . . . ?
N2 C9 C8 C5 176.7(2) . . . . ?
N2 C10 C11 C12 -177.7(3) . . . . ?
C9 N2 C10 N1 -0.1(3) . . . . ?
C9 N2 C10 C11 176.7(3) . . . . ?
C9 C15 C16 C17 179.5(2) . . . . ?
C9 C15 C20 C19 -177.7(2) . . . . ?
C15 C9 C8 N1 178.1(2) . . . . ?
C15 C9 C8 C5 -4.3(4) . . . . ?
C15 C16 C17 C18 -1.7(4) . . . . ?
C15 C20 C19 C18 -1.8(4) . . . . ?
C5 C4 C3 C2 -0.4(4) . . . . ?
C5 C6 C7 C2 -0.3(4) . . . . ?
C8 N1 C10 N2 -0.4(3) . . . . ?
C8 N1 C10 C11 -177.7(2) . . . . ?
C8 N1 C14 C13 177.9(2) . . . . ?
C8 C9 C15 C16 -28.7(4) . . . . ?
C8 C9 C15 C20 152.9(2) . . . . ?
C8 C5 C4 C3 -179.9(2) . . . . ?
C8 C5 C6 C7 -179.7(2) . . . . ?
C10 N1 C8 C9 0.8(2) . . . . ?
C10 N1 C8 C5 -177.2(2) . . . . ?
C10 N1 C14 C13 -3.0(4) . . . . ?
C10 N2 C9 C15 -178.4(2) . . . . ?
C10 N2 C9 C8 0.7(3) . . . . ?
C10 C11 C12 C13 -0.9(4) . . . . ?
C18 C21 C22 C35 167.2(2) . . . . ?
C18 C21 C22 C29 -12.5(4) . . . . ?
C18 C21 C23 C28 129.5(3) . . . . ?
C18 C21 C23 C24 -48.5(3) . . . . ?
C4 C5 C8 N1 -52.1(3) . . . . ?
C4 C5 C8 C9 130.6(3) . . . . ?
C4 C5 C6 C7 0.7(4) . . . . ?
C21 C18 C17 C16 -177.0(2) . . . . ?
C21 C18 C19 C20 178.7(2) . . . . ?
C21 C22 C35 C40 127.6(3) . . . . ?
C21 C22 C35 C36 -54.1(4) . . . . ?
C21 C22 C29 C30 -49.7(4) . . . . ?
C21 C22 C29 C34 135.2(3) . . . . ?
C21 C23 C28 C27 179.8(2) . . . . ?
C21 C23 C24 C25 -179.4(3) . . . . ?
C16 C15 C20 C19 3.7(4) . . . . ?
C22 C21 C23 C28 -51.2(4) . . . . ?
C22 C21 C23 C24 130.8(3) . . . . ?
C22 C35 C40 C39 -179.2(3) . . . . ?
C22 C35 C36 C37 -179.5(3) . . . . ?
C22 C29 C30 C31 -175.7(3) . . . . ?
C22 C29 C34 C33 176.1(3) . . . . ?
C6 C5 C8 N1 128.4(2) . . . . ?
C6 C5 C8 C9 -48.9(4) . . . . ?
C6 C5 C4 C3 -0.4(3) . . . . ?
C20 C15 C16 C17 -2.0(4) . . . . ?
C35 C22 C29 C30 130.5(3) . . . . ?
C35 C22 C29 C34 -44.5(4) . . . . ?
C35 C40 C39 C38 -1.9(5) . . . . ?
C35 C36 C37 C38 -0.8(5) . . . . ?
C17 C18 C21 C22 117.7(3) . . . . ?
C17 C18 C21 C23 -63.0(3) . . . . ?
C17 C18 C19 C20 -1.9(4) . . . . ?
C23 C21 C22 C35 -12.1(4) . . . . ?
C23 C21 C22 C29 168.2(2) . . . . ?
C23 C28 C27 C26 0.7(4) . . . . ?
C23 C24 C25 C26 -1.5(5) . . . . ?
C29 C22 C35 C40 -52.7(3) . . . . ?
C29 C22 C35 C36 125.7(3) . . . . ?
C29 C30 C31 C32 0.1(5) . . . . ?
C29 C34 C33 C32 -0.9(6) . . . . ?
C19 C18 C21 C22 -62.9(3) . . . . ?
C19 C18 C21 C23 116.5(3) . . . . ?
C19 C18 C17 C16 3.6(4) . . . . ?
C3 C2 C7 C6 -0.5(4) . . . . ?
C3 C2 C1 O1 177.4(3) . . . . ?
C7 C2 C3 C4 0.9(4) . . . . ?
C7 C2 C1 O1 -1.8(5) . . . . ?
C14 N1 C8 C9 180.0(2) . . . . ?
C14 N1 C8 C5 2.0(4) . . . . ?
C14 N1 C10 N2 -179.7(2) . . . . ?
C14 N1 C10 C11 3.1(3) . . . . ?
C14 C13 C12 C11 1.0(5) . . . . ?
C30 C29 C34 C33 0.9(5) . . . . ?
C30 C31 C32 C33 -0.2(6) . . . . ?
C40 C35 C36 C37 -1.1(5) . . . . ?
C40 C39 C38 C37 -0.1(5) . . . . ?
C28 C23 C24 C25 2.5(4) . . . . ?
C28 C27 C26 C25 0.4(5) . . . . ?
C24 C23 C28 C27 -2.1(4) . . . . ?
C24 C25 C26 C27 0.0(5) . . . . ?
C1 C2 C3 C4 -178.4(2) . . . . ?
C1 C2 C7 C6 178.7(2) . . . . ?
C39 C38 C37 C36 1.4(6) . . . . ?
C36 C35 C40 C39 2.4(4) . . . . ?
C34 C29 C30 C31 -0.5(4) . . . . ?
C31 C32 C33 C34 0.5(6) . . . . ?

_olex2_submission_original_sample_id GBY-387
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_gby_407_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2382114'
loop_
_audit_author_name
_audit_author_address
'Satyajit Saha'
;Institute of Chemical Technology, Mumbai
India
;
_audit_update_record             
;
2024-09-05 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_audit_creation_date             2024-02-21
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        gby-407
_chemical_formula_moiety         '(C38 H26 N2 O S)'
_chemical_formula_sum            '(C38 H26 N2 O S)'
_chemical_formula_weight         558.67
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2797(7)
_cell_length_b                   9.2983(6)
_cell_length_c                   16.6633(13)
_cell_angle_alpha                90.523(2)
_cell_angle_beta                 98.773(2)
_cell_angle_gamma                94.140(2)
_cell_volume                     1416.97(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6470
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   1.34
_shelx_estimated_absorpt_T_min   1.34
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1179 before and 0.0678 after correction.
The Ratio of minimum to maximum transmission is 0.9102.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             684
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.6
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1211
_diffrn_reflns_av_unetI/netI     0.0890
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32350
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.707
_diffrn_reflns_theta_min         2.196
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3263
_reflns_number_total             5352
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.0675
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0627P)²+0.5091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1481
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014),
 C015(H015), C016(H016)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
S001 S 0.70643(8) 1.27400(7) 0.62354(5) 0.0592(3) Uani 1 1 d . . . . .
N002 N 0.3721(2) 1.1668(2) 0.55105(13) 0.0465(6) Uani 1 1 d . . . . .
O003 O 1.0044(2) 1.4361(2) 0.64219(15) 0.0779(7) Uani 1 1 d . . . . .
N004 N 0.2253(2) 0.9840(2) 0.58720(14) 0.0501(6) Uani 1 1 d . . . . .
C005 C 0.4624(3) 0.5998(2) 0.76853(16) 0.0385(6) Uani 1 1 d . . . . .
C006 C 0.3701(3) 0.3624(2) 0.82118(15) 0.0377(6) Uani 1 1 d . . . . .
C007 C 0.6341(3) 0.4422(3) 0.85107(16) 0.0391(6) Uani 1 1 d . . . . .
C008 C 0.6625(3) 0.3077(3) 0.89815(16) 0.0401(6) Uani 1 1 d . . . . .
C009 C 0.4983(3) 0.4681(2) 0.81556(16) 0.0395(6) Uani 1 1 d . . . . .
C00A C 0.7681(3) 0.5400(2) 0.84698(16) 0.0396(6) Uani 1 1 d . . . . .
C00B C 0.3660(3) 0.9669(3) 0.62053(16) 0.0407(6) Uani 1 1 d . . . . .
C00C C 0.3676(3) 0.2199(3) 0.79586(17) 0.0457(7) Uani 1 1 d . . . . .
H00C H 0.445043 0.189172 0.772327 0.055 Uiso 1 1 calc R U . . .
C00D C 0.5220(3) 0.7375(3) 0.79372(16) 0.0416(6) Uani 1 1 d . . . . .
H00D H 0.583318 0.749919 0.843292 0.050 Uiso 1 1 calc R U . . .
C00E C 0.6217(3) 1.1033(3) 0.61892(16) 0.0420(6) Uani 1 1 d . . . . .
C00F C 0.4620(3) 1.0768(3) 0.59956(16) 0.0424(6) Uani 1 1 d . . . . .
C00G C 0.3993(3) 0.8422(3) 0.67273(16) 0.0406(6) Uani 1 1 d . . . . .
C00H C 0.4918(3) 0.8558(3) 0.74660(16) 0.0430(6) Uani 1 1 d . . . . .
H00H H 0.534150 0.946374 0.764586 0.052 Uiso 1 1 calc R U . . .
C00I C 0.7433(3) 0.2046(3) 0.86905(18) 0.0473(7) Uani 1 1 d . . . . .
H00I H 0.783016 0.221753 0.821757 0.057 Uiso 1 1 calc R U . . .
C00J C 0.3649(3) 0.5872(3) 0.69627(17) 0.0502(7) Uani 1 1 d . . . . .
H00J H 0.319907 0.497135 0.679240 0.060 Uiso 1 1 calc R U . . .
C00K C 0.2507(3) 0.4065(3) 0.85258(17) 0.0485(7) Uani 1 1 d . . . . .
H00K H 0.248393 0.502679 0.867752 0.058 Uiso 1 1 calc R U . . .
C00L C 0.7201(3) 1.0038(3) 0.63823(18) 0.0504(7) Uani 1 1 d . . . . .
H00L H 0.694530 0.905346 0.639635 0.061 Uiso 1 1 calc R U . . .
C00M C 0.8108(3) 0.5834(3) 0.77500(18) 0.0519(7) Uani 1 1 d . . . . .
H00M H 0.755304 0.550737 0.726146 0.062 Uiso 1 1 calc R U . . .
C00N C 0.3333(3) 0.7064(3) 0.64903(18) 0.0520(7) Uani 1 1 d . . . . .
H00N H 0.267325 0.695314 0.601043 0.062 Uiso 1 1 calc R U . . .
C00O C 0.1345(3) 0.3094(3) 0.86177(18) 0.0554(8) Uani 1 1 d . . . . .
H00O H 0.054994 0.340453 0.883261 0.067 Uiso 1 1 calc R U . . .
C00P C 0.2296(3) 1.1061(3) 0.54592(17) 0.0474(7) Uani 1 1 d . . . . .
C00Q C 0.8754(3) 1.2108(3) 0.64996(17) 0.0493(7) Uani 1 1 d . . . . .
C00R C 0.7658(3) 0.0764(3) 0.9092(2) 0.0579(8) Uani 1 1 d . . . . .
H00R H 0.817510 0.006892 0.887979 0.069 Uiso 1 1 calc R U . . .
C00S C 0.8639(3) 1.0639(3) 0.65583(18) 0.0540(7) Uani 1 1 d . . . . .
H00S H 0.943857 1.009566 0.670112 0.065 Uiso 1 1 calc R U . . .
C00T C 0.6092(3) 0.2814(3) 0.97060(17) 0.0513(7) Uani 1 1 d . . . . .
H00T H 0.555893 0.349460 0.991827 0.062 Uiso 1 1 calc R U . . .
C00U C 0.2515(3) 0.1223(3) 0.80510(19) 0.0550(8) Uani 1 1 d . . . . .
H00U H 0.251655 0.026754 0.788207 0.066 Uiso 1 1 calc R U . . .
C00V C 1.0053(3) 1.3096(3) 0.65669(18) 0.0574(8) Uani 1 1 d . . . . .
H00V H 1.095263 1.272681 0.673342 0.069 Uiso 1 1 calc R U . . .
C00W C 0.8542(3) 0.5901(3) 0.91807(18) 0.0559(8) Uani 1 1 d . . . . .
H00W H 0.829120 0.560694 0.967636 0.067 Uiso 1 1 calc R U . . .
C00X C 0.1150(3) 1.1764(3) 0.50050(18) 0.0591(8) Uani 1 1 d . . . . .
H00X H 0.019059 1.137081 0.496322 0.071 Uiso 1 1 calc R U . . .
C00Y C 0.6348(3) 0.1546(3) 1.01130(19) 0.0610(9) Uani 1 1 d . . . . .
H00Y H 0.599589 0.138509 1.060044 0.073 Uiso 1 1 calc R U . . .
C00Z C 0.1364(3) 0.1666(3) 0.83910(19) 0.0560(8) Uani 1 1 d . . . . .
H00Z H 0.059751 0.100683 0.846867 0.067 Uiso 1 1 calc R U . . .
C010 C 0.7118(3) 0.0523(3) 0.9803(2) 0.0648(9) Uani 1 1 d . . . . .
H010 H 0.727311 -0.033339 1.007635 0.078 Uiso 1 1 calc R U . . .
C011 C 0.9357(3) 0.6753(3) 0.7740(2) 0.0644(9) Uani 1 1 d . . . . .
H011 H 0.963692 0.702096 0.724686 0.077 Uiso 1 1 calc R U . . .
C012 C 1.0173(3) 0.7261(3) 0.8448(2) 0.0648(9) Uani 1 1 d . . . . .
H012 H 1.099324 0.789444 0.844054 0.078 Uiso 1 1 calc R U . . .
C013 C 0.4021(4) 1.2899(3) 0.50892(19) 0.0653(9) Uani 1 1 d . . . . .
H013 H 0.498211 1.326921 0.509886 0.078 Uiso 1 1 calc R U . . .
C014 C 0.9774(3) 0.6832(3) 0.9170(2) 0.0684(9) Uani 1 1 d . . . . .
H014 H 1.033132 0.716654 0.965646 0.082 Uiso 1 1 calc R U . . .
C015 C 0.1449(4) 1.3000(3) 0.4634(2) 0.0709(10) Uani 1 1 d . . . . .
H015 H 0.069313 1.348958 0.435655 0.085 Uiso 1 1 calc R U . . .
C016 C 0.2915(4) 1.3556(3) 0.4665(2) 0.0773(11) Uani 1 1 d . . . . .
H016 H 0.311652 1.439237 0.438808 0.093 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C00E 1.716(2) . ?
S001 C00Q 1.710(3) . ?
N002 C00F 1.399(3) . ?
N002 C00P 1.390(3) . ?
N002 C013 1.381(3) . ?
O003 C00V 1.203(3) . ?
N004 C00B 1.360(3) . ?
N004 C00P 1.335(3) . ?
C005 C009 1.491(3) . ?
C005 C00D 1.393(3) . ?
C005 C00J 1.390(4) . ?
C006 C009 1.502(3) . ?
C006 C00C 1.385(3) . ?
C006 C00K 1.381(4) . ?
C007 C008 1.501(3) . ?
C007 C009 1.347(3) . ?
C007 C00A 1.497(3) . ?
C008 C00I 1.386(4) . ?
C008 C00T 1.390(4) . ?
C00A C00M 1.374(4) . ?
C00A C00W 1.381(4) . ?
C00B C00F 1.389(3) . ?
C00B C00G 1.478(3) . ?
C00C H00C 0.9300 . ?
C00C C00U 1.386(3) . ?
C00D H00D 0.9300 . ?
C00D C00H 1.377(3) . ?
C00E C00F 1.469(4) . ?
C00E C00L 1.353(4) . ?
C00G C00H 1.388(4) . ?
C00G C00N 1.389(3) . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00I C00R 1.386(4) . ?
C00J H00J 0.9300 . ?
C00J C00N 1.388(3) . ?
C00K H00K 0.9300 . ?
C00K C00O 1.383(4) . ?
C00L H00L 0.9300 . ?
C00L C00S 1.396(4) . ?
C00M H00M 0.9300 . ?
C00M C011 1.392(4) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00Z 1.379(4) . ?
C00P C00X 1.413(4) . ?
C00Q C00S 1.368(4) . ?
C00Q C00V 1.452(4) . ?
C00R H00R 0.9300 . ?
C00R C010 1.369(4) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C00Y 1.383(4) . ?
C00U H00U 0.9300 . ?
C00U C00Z 1.369(4) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C014 1.386(4) . ?
C00X H00X 0.9300 . ?
C00X C015 1.341(4) . ?
C00Y H00Y 0.9300 . ?
C00Y C010 1.372(5) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C012 1.362(5) . ?
C012 H012 0.9300 . ?
C012 C014 1.366(4) . ?
C013 H013 0.9300 . ?
C013 C016 1.343(4) . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C015 C016 1.413(5) . ?
C016 H016 0.9300 . ?

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
C00Q S001 C00E 92.17(13) . . ?
C00P N002 C00F 107.0(2) . . ?
C013 N002 C00F 132.4(2) . . ?
C013 N002 C00P 120.5(2) . . ?
C00P N004 C00B 105.6(2) . . ?
C00D C005 C009 123.0(2) . . ?
C00J C005 C009 119.6(2) . . ?
C00J C005 C00D 117.5(2) . . ?
C00C C006 C009 121.8(2) . . ?
C00K C006 C009 120.0(2) . . ?
C00K C006 C00C 118.3(2) . . ?
C009 C007 C008 121.3(2) . . ?
C009 C007 C00A 124.5(2) . . ?
C00A C007 C008 114.2(2) . . ?
C00I C008 C007 119.8(2) . . ?
C00I C008 C00T 118.1(2) . . ?
C00T C008 C007 122.1(2) . . ?
C005 C009 C006 114.9(2) . . ?
C007 C009 C005 124.0(2) . . ?
C007 C009 C006 121.1(2) . . ?
C00M C00A C007 123.0(2) . . ?
C00M C00A C00W 117.5(2) . . ?
C00W C00A C007 119.5(2) . . ?
N004 C00B C00F 112.1(2) . . ?
N004 C00B C00G 119.5(2) . . ?
C00F C00B C00G 128.4(2) . . ?
C006 C00C H00C 119.5 . . ?
C006 C00C C00U 120.9(3) . . ?
C00U C00C H00C 119.5 . . ?
C005 C00D H00D 119.4 . . ?
C00H C00D C005 121.3(2) . . ?
C00H C00D H00D 119.4 . . ?
C00F C00E S001 122.00(18) . . ?
C00L C00E S001 111.0(2) . . ?
C00L C00E C00F 127.0(2) . . ?
N002 C00F C00E 123.8(2) . . ?
C00B C00F N002 104.2(2) . . ?
C00B C00F C00E 132.0(2) . . ?
C00H C00G C00B 122.3(2) . . ?
C00H C00G C00N 118.0(2) . . ?
C00N C00G C00B 119.6(2) . . ?
C00D C00H C00G 121.2(2) . . ?
C00D C00H H00H 119.4 . . ?
C00G C00H H00H 119.4 . . ?
C008 C00I H00I 119.4 . . ?
C008 C00I C00R 121.1(3) . . ?
C00R C00I H00I 119.4 . . ?
C005 C00J H00J 119.4 . . ?
C00N C00J C005 121.3(2) . . ?
C00N C00J H00J 119.4 . . ?
C006 C00K H00K 119.6 . . ?
C006 C00K C00O 120.9(3) . . ?
C00O C00K H00K 119.6 . . ?
C00E C00L H00L 123.4 . . ?
C00E C00L C00S 113.1(2) . . ?
C00S C00L H00L 123.4 . . ?
C00A C00M H00M 119.5 . . ?
C00A C00M C011 121.1(3) . . ?
C011 C00M H00M 119.5 . . ?
C00G C00N H00N 119.7 . . ?
C00J C00N C00G 120.7(2) . . ?
C00J C00N H00N 119.7 . . ?
C00K C00O H00O 120.0 . . ?
C00Z C00O C00K 120.1(3) . . ?
C00Z C00O H00O 120.0 . . ?
N002 C00P C00X 119.0(2) . . ?
N004 C00P N002 111.1(2) . . ?
N004 C00P C00X 129.9(3) . . ?
C00S C00Q S001 110.5(2) . . ?
C00S C00Q C00V 129.5(3) . . ?
C00V C00Q S001 119.9(2) . . ?
C00I C00R H00R 120.1 . . ?
C010 C00R C00I 119.8(3) . . ?
C010 C00R H00R 120.1 . . ?
C00L C00S H00S 123.4 . . ?
C00Q C00S C00L 113.2(3) . . ?
C00Q C00S H00S 123.4 . . ?
C008 C00T H00T 119.8 . . ?
C00Y C00T C008 120.4(3) . . ?
C00Y C00T H00T 119.8 . . ?
C00C C00U H00U 120.0 . . ?
C00Z C00U C00C 120.0(3) . . ?
C00Z C00U H00U 120.0 . . ?
O003 C00V C00Q 124.4(3) . . ?
O003 C00V H00V 117.8 . . ?
C00Q C00V H00V 117.8 . . ?
C00A C00W H00W 119.3 . . ?
C00A C00W C014 121.3(3) . . ?
C014 C00W H00W 119.3 . . ?
C00P C00X H00X 120.1 . . ?
C015 C00X C00P 119.8(3) . . ?
C015 C00X H00X 120.1 . . ?
C00T C00Y H00Y 119.7 . . ?
C010 C00Y C00T 120.5(3) . . ?
C010 C00Y H00Y 119.7 . . ?
C00O C00Z H00Z 120.1 . . ?
C00U C00Z C00O 119.8(3) . . ?
C00U C00Z H00Z 120.1 . . ?
C00R C010 C00Y 120.0(3) . . ?
C00R C010 H010 120.0 . . ?
C00Y C010 H010 120.0 . . ?
C00M C011 H011 119.8 . . ?
C012 C011 C00M 120.4(3) . . ?
C012 C011 H011 119.8 . . ?
C011 C012 H012 120.3 . . ?
C011 C012 C014 119.4(3) . . ?
C014 C012 H012 120.3 . . ?
N002 C013 H013 120.3 . . ?
C016 C013 N002 119.5(3) . . ?
C016 C013 H013 120.3 . . ?
C00W C014 H014 119.9 . . ?
C012 C014 C00W 120.2(3) . . ?
C012 C014 H014 119.9 . . ?
C00X C015 H015 120.0 . . ?
C00X C015 C016 119.9(3) . . ?
C016 C015 H015 120.0 . . ?
C013 C016 C015 121.1(3) . . ?
C013 C016 H016 119.4 . . ?
C015 C016 H016 119.4 . . ?

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
S001 C00E C00F N002 28.8(4) . . . . ?
S001 C00E C00F C00B -152.0(3) . . . . ?
S001 C00E C00L C00S -0.7(3) . . . . ?
S001 C00Q C00S C00L 0.7(3) . . . . ?
S001 C00Q C00V O003 -2.6(4) . . . . ?
N002 C00P C00X C015 -0.2(4) . . . . ?
N002 C013 C016 C015 -0.9(5) . . . . ?
N004 C00B C00F N002 0.7(3) . . . . ?
N004 C00B C00F C00E -178.6(3) . . . . ?
N004 C00B C00G C00H -134.2(3) . . . . ?
N004 C00B C00G C00N 43.9(4) . . . . ?
N004 C00P C00X C015 -180.0(3) . . . . ?
C005 C00D C00H C00G 0.9(4) . . . . ?
C005 C00J C00N C00G 0.3(4) . . . . ?
C006 C00C C00U C00Z 0.5(4) . . . . ?
C006 C00K C00O C00Z -0.3(4) . . . . ?
C007 C008 C00I C00R -177.1(2) . . . . ?
C007 C008 C00T C00Y 178.5(2) . . . . ?
C007 C00A C00M C011 179.6(2) . . . . ?
C007 C00A C00W C014 -178.6(3) . . . . ?
C008 C007 C009 C005 179.5(2) . . . . ?
C008 C007 C009 C006 -0.5(4) . . . . ?
C008 C007 C00A C00M 123.3(3) . . . . ?
C008 C007 C00A C00W -56.6(3) . . . . ?
C008 C00I C00R C010 -2.1(4) . . . . ?
C008 C00T C00Y C010 -0.7(4) . . . . ?
C009 C005 C00D C00H 176.7(2) . . . . ?
C009 C005 C00J C00N -177.3(3) . . . . ?
C009 C006 C00C C00U 176.9(2) . . . . ?
C009 C006 C00K C00O -177.0(2) . . . . ?
C009 C007 C008 C00I 112.8(3) . . . . ?
C009 C007 C008 C00T -66.7(4) . . . . ?
C009 C007 C00A C00M -55.9(4) . . . . ?
C009 C007 C00A C00W 124.2(3) . . . . ?
C00A C007 C008 C00I -66.5(3) . . . . ?
C00A C007 C008 C00T 114.1(3) . . . . ?
C00A C007 C009 C005 -1.3(4) . . . . ?
C00A C007 C009 C006 178.7(2) . . . . ?
C00A C00M C011 C012 -1.0(5) . . . . ?
C00A C00W C014 C012 -0.9(5) . . . . ?
C00B N004 C00P N002 1.1(3) . . . . ?
C00B N004 C00P C00X -179.1(3) . . . . ?
C00B C00G C00H C00D -179.4(2) . . . . ?
C00B C00G C00N C00J 178.8(3) . . . . ?
C00C C006 C009 C005 123.8(3) . . . . ?
C00C C006 C009 C007 -56.2(4) . . . . ?
C00C C006 C00K C00O 2.7(4) . . . . ?
C00C C00U C00Z C00O 2.0(4) . . . . ?
C00D C005 C009 C006 137.7(3) . . . . ?
C00D C005 C009 C007 -42.3(4) . . . . ?
C00D C005 C00J C00N 3.0(4) . . . . ?
C00E S001 C00Q C00S -0.9(2) . . . . ?
C00E S001 C00Q C00V 174.5(2) . . . . ?
C00E C00L C00S C00Q 0.0(4) . . . . ?
C00F N002 C00P N004 -0.6(3) . . . . ?
C00F N002 C00P C00X 179.5(2) . . . . ?
C00F N002 C013 C016 -179.9(3) . . . . ?
C00F C00B C00G C00H 45.1(4) . . . . ?
C00F C00B C00G C00N -136.8(3) . . . . ?
C00F C00E C00L C00S -178.2(3) . . . . ?
C00G C00B C00F N002 -178.6(3) . . . . ?
C00G C00B C00F C00E 2.1(5) . . . . ?
C00H C00G C00N C00J -3.0(4) . . . . ?
C00I C008 C00T C00Y -0.9(4) . . . . ?
C00I C00R C010 C00Y 0.4(5) . . . . ?
C00J C005 C009 C006 -42.1(3) . . . . ?
C00J C005 C009 C007 137.9(3) . . . . ?
C00J C005 C00D C00H -3.5(4) . . . . ?
C00K C006 C009 C005 -56.5(3) . . . . ?
C00K C006 C009 C007 123.6(3) . . . . ?
C00K C006 C00C C00U -2.8(4) . . . . ?
C00K C00O C00Z C00U -2.1(5) . . . . ?
C00L C00E C00F N002 -154.0(3) . . . . ?
C00L C00E C00F C00B 25.2(5) . . . . ?
C00M C00A C00W C014 1.5(4) . . . . ?
C00M C011 C012 C014 1.6(5) . . . . ?
C00N C00G C00H C00D 2.4(4) . . . . ?
C00P N002 C00F C00B 0.0(3) . . . . ?
C00P N002 C00F C00E 179.3(3) . . . . ?
C00P N002 C013 C016 3.9(5) . . . . ?
C00P N004 C00B C00F -1.1(3) . . . . ?
C00P N004 C00B C00G 178.3(2) . . . . ?
C00P C00X C015 C016 3.1(5) . . . . ?
C00Q S001 C00E C00F 178.5(2) . . . . ?
C00Q S001 C00E C00L 0.9(2) . . . . ?
C00S C00Q C00V O003 171.8(3) . . . . ?
C00T C008 C00I C00R 2.4(4) . . . . ?
C00T C00Y C010 C00R 1.0(5) . . . . ?
C00V C00Q C00S C00L -174.2(3) . . . . ?
C00W C00A C00M C011 -0.5(4) . . . . ?
C00X C015 C016 C013 -2.7(5) . . . . ?
C011 C012 C014 C00W -0.7(5) . . . . ?
C013 N002 C00F C00B -176.7(3) . . . . ?
C013 N002 C00F C00E 2.7(5) . . . . ?
C013 N002 C00P N004 176.5(3) . . . . ?
C013 N002 C00P C00X -3.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
