# 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_sk1_a
_database_code_depnum_ccdc_archive 'CCDC 2426806'
loop_
_audit_author_name
_audit_author_address
'Satyajit Saha'
;Institute of Chemical Technology, Mumbai
India
;
_audit_update_record             
;
2025-02-25 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_audit_creation_date             2024-05-10
_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        SK-1
_chemical_formula_moiety         'C26 H18 N2 O'
_chemical_formula_sum            'C26 H18 N2 O'
_chemical_formula_weight         374.42
_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                   8.803(6)
_cell_length_b                   10.138(6)
_cell_length_c                   12.016(8)
_cell_angle_alpha                101.464(19)
_cell_angle_beta                 96.13(2)
_cell_angle_gamma                108.95(2)
_cell_volume                     976.9(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1449
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.76
_cell_measurement_theta_min      2.77
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6146
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1049 before and 0.0759 after correction.
The Ratio of minimum to maximum transmission is 0.8242.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             392
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1367
_diffrn_reflns_av_unetI/netI     0.0920
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            40895
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.968
_diffrn_reflns_theta_min         1.760
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_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                2160
_reflns_number_total             5096
_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         0.153
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5096
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1634
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      0.955
_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)+(0.0791P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1846
_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:
 C005(H005), C007(H007), C009(H009), C00D(H00D), C00G(H00G), C00H(H00H),
 C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T)
;
_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
N001 N 0.2692(2) 0.63782(19) 0.52796(16) 0.0505(5) Uani 1 1 d . . . . .
N002 N 0.1781(2) 0.5296(2) 0.33952(16) 0.0532(5) Uani 1 1 d . . . . .
O003 O 0.3025(2) 0.2720(2) 0.97990(15) 0.0865(6) Uani 1 1 d . . . . .
C004 C 0.3587(3) 0.3373(2) 0.80853(17) 0.0464(5) Uani 1 1 d . . . . .
C005 C 0.3737(3) 0.3492(2) 0.61101(18) 0.0489(6) Uani 1 1 d . . . . .
H005 H 0.411550 0.324253 0.543432 0.059 Uiso 1 1 calc R U . . .
C006 C 0.1425(3) 0.2778(2) 0.33928(18) 0.0467(5) Uani 1 1 d . . . . .
C007 C 0.2590(3) 0.4190(2) 0.81072(18) 0.0511(6) Uani 1 1 d . . . . .
H007 H 0.218231 0.441533 0.877374 0.061 Uiso 1 1 calc R U . . .
C008 C 0.1892(3) 0.4304(2) 0.40025(18) 0.0470(5) Uani 1 1 d . . . . .
C009 C 0.4127(3) 0.3004(2) 0.70563(18) 0.0485(6) Uani 1 1 d . . . . .
H009 H 0.475742 0.242195 0.700810 0.058 Uiso 1 1 calc R U . . .
C00A C 0.2439(3) 0.4923(2) 0.51627(19) 0.0478(6) Uani 1 1 d . . . . .
C00B C 0.2784(3) 0.4355(2) 0.61569(17) 0.0458(5) Uani 1 1 d . . . . .
C00C C 0.2268(3) 0.6543(3) 0.4178(2) 0.0523(6) Uani 1 1 d . . . . .
C00D C 0.2193(3) 0.4672(2) 0.71679(18) 0.0519(6) Uani 1 1 d . . . . .
H00D H 0.152128 0.521628 0.720690 0.062 Uiso 1 1 calc R U . . .
C00E C 0.5619(3) 0.2767(2) 0.94291(18) 0.0526(6) Uani 1 1 d . . . . .
C00F C 0.4005(3) 0.2921(2) 0.9144(2) 0.0554(6) Uani 1 1 d . . . . .
C00G C 0.6976(3) 0.3488(3) 0.8998(2) 0.0569(6) Uani 1 1 d . . . . .
H00G H 0.687535 0.404716 0.848815 0.068 Uiso 1 1 calc R U . . .
C00H C 0.0568(3) 0.1690(3) 0.3873(2) 0.0600(7) Uani 1 1 d . . . . .
H00H H 0.031812 0.192514 0.460233 0.072 Uiso 1 1 calc R U . . .
C00I C 0.2420(3) 0.7927(3) 0.4061(2) 0.0651(7) Uani 1 1 d . . . . .
H00I H 0.209165 0.806382 0.334400 0.078 Uiso 1 1 calc R U . . .
C00J C 0.3365(3) 0.7538(3) 0.6216(2) 0.0667(7) Uani 1 1 d . . . . .
H00J H 0.370024 0.741212 0.693513 0.080 Uiso 1 1 calc R U . . .
C00K C 0.1809(3) 0.2394(3) 0.23161(19) 0.0604(7) Uani 1 1 d . . . . .
H00K H 0.239343 0.310429 0.198091 0.072 Uiso 1 1 calc R U . . .
C00L C 0.5812(4) 0.1961(3) 1.0209(2) 0.0694(8) Uani 1 1 d . . . . .
H00L H 0.492342 0.148304 1.051331 0.083 Uiso 1 1 calc R U . . .
C00M C 0.0082(3) 0.0266(3) 0.3284(2) 0.0696(7) Uani 1 1 d . . . . .
H00M H -0.050089 -0.045123 0.361406 0.084 Uiso 1 1 calc R U . . .
C00N C 0.1329(4) 0.0966(3) 0.1739(2) 0.0710(8) Uani 1 1 d . . . . .
H00N H 0.160128 0.072120 0.101936 0.085 Uiso 1 1 calc R U . . .
C00O C 0.0456(3) -0.0099(3) 0.2213(2) 0.0696(7) Uani 1 1 d . . . . .
H00O H 0.011941 -0.106001 0.181143 0.084 Uiso 1 1 calc R U . . .
C00P C 0.3043(4) 0.9059(3) 0.4993(3) 0.0735(8) Uani 1 1 d . . . . .
H00P H 0.314718 0.997698 0.491450 0.088 Uiso 1 1 calc R U . . .
C00Q C 0.8463(4) 0.3373(3) 0.9327(2) 0.0733(8) Uani 1 1 d . . . . .
H00Q H 0.935928 0.384492 0.902754 0.088 Uiso 1 1 calc R U . . .
C00R C 0.3536(4) 0.8863(3) 0.6080(3) 0.0765(8) Uani 1 1 d . . . . .
H00R H 0.398517 0.965456 0.671168 0.092 Uiso 1 1 calc R U . . .
C00S C 0.7325(5) 0.1868(3) 1.0533(3) 0.0869(10) Uani 1 1 d . . . . .
H00S H 0.745192 0.132724 1.105280 0.104 Uiso 1 1 calc R U . . .
C00T C 0.8635(4) 0.2574(4) 1.0086(3) 0.0873(10) Uani 1 1 d . . . . .
H00T H 0.964839 0.250704 1.030237 0.105 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
N001 C00A 1.394(3) . ?
N001 C00C 1.394(3) . ?
N001 C00J 1.370(3) . ?
N002 C008 1.376(3) . ?
N002 C00C 1.326(3) . ?
O003 C00F 1.224(3) . ?
C004 C007 1.387(3) . ?
C004 C009 1.397(3) . ?
C004 C00F 1.485(3) . ?
C005 H005 0.9300 . ?
C005 C009 1.381(3) . ?
C005 C00B 1.393(3) . ?
C006 C008 1.474(3) . ?
C006 C00H 1.387(3) . ?
C006 C00K 1.385(3) . ?
C007 H007 0.9300 . ?
C007 C00D 1.371(3) . ?
C008 C00A 1.372(3) . ?
C009 H009 0.9300 . ?
C00A C00B 1.470(3) . ?
C00B C00D 1.392(3) . ?
C00C C00I 1.402(3) . ?
C00D H00D 0.9300 . ?
C00E C00F 1.491(3) . ?
C00E C00G 1.394(3) . ?
C00E C00L 1.392(3) . ?
C00G H00G 0.9300 . ?
C00G C00Q 1.374(3) . ?
C00H H00H 0.9300 . ?
C00H C00M 1.377(3) . ?
C00I H00I 0.9300 . ?
C00I C00P 1.349(4) . ?
C00J H00J 0.9300 . ?
C00J C00R 1.347(3) . ?
C00K H00K 0.9300 . ?
C00K C00N 1.377(3) . ?
C00L H00L 0.9300 . ?
C00L C00S 1.386(4) . ?
C00M H00M 0.9300 . ?
C00M C00O 1.372(3) . ?
C00N H00N 0.9300 . ?
C00N C00O 1.371(3) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00P C00R 1.405(4) . ?
C00Q H00Q 0.9300 . ?
C00Q C00T 1.362(4) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00T 1.371(4) . ?
C00T H00T 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
C00A N001 C00C 106.91(19) . . ?
C00J N001 C00A 131.2(2) . . ?
C00J N001 C00C 121.6(2) . . ?
C00C N002 C008 105.32(19) . . ?
C007 C004 C009 117.9(2) . . ?
C007 C004 C00F 118.62(19) . . ?
C009 C004 C00F 123.5(2) . . ?
C009 C005 H005 119.7 . . ?
C009 C005 C00B 120.7(2) . . ?
C00B C005 H005 119.7 . . ?
C00H C006 C008 120.9(2) . . ?
C00K C006 C008 120.8(2) . . ?
C00K C006 C00H 118.3(2) . . ?
C004 C007 H007 119.3 . . ?
C00D C007 C004 121.5(2) . . ?
C00D C007 H007 119.3 . . ?
N002 C008 C006 119.98(19) . . ?
C00A C008 N002 112.0(2) . . ?
C00A C008 C006 128.1(2) . . ?
C004 C009 H009 119.6 . . ?
C005 C009 C004 120.8(2) . . ?
C005 C009 H009 119.6 . . ?
N001 C00A C00B 121.99(19) . . ?
C008 C00A N001 104.75(18) . . ?
C008 C00A C00B 133.2(2) . . ?
C005 C00B C00A 120.22(19) . . ?
C00D C00B C005 118.3(2) . . ?
C00D C00B C00A 121.5(2) . . ?
N001 C00C C00I 118.1(2) . . ?
N002 C00C N001 111.06(19) . . ?
N002 C00C C00I 130.8(2) . . ?
C007 C00D C00B 120.8(2) . . ?
C007 C00D H00D 119.6 . . ?
C00B C00D H00D 119.6 . . ?
C00G C00E C00F 121.9(2) . . ?
C00L C00E C00F 119.2(2) . . ?
C00L C00E C00G 118.7(2) . . ?
O003 C00F C004 119.1(2) . . ?
O003 C00F C00E 120.4(2) . . ?
C004 C00F C00E 120.5(2) . . ?
C00E C00G H00G 119.9 . . ?
C00Q C00G C00E 120.1(3) . . ?
C00Q C00G H00G 119.9 . . ?
C006 C00H H00H 119.6 . . ?
C00M C00H C006 120.8(2) . . ?
C00M C00H H00H 119.6 . . ?
C00C C00I H00I 120.2 . . ?
C00P C00I C00C 119.7(2) . . ?
C00P C00I H00I 120.2 . . ?
N001 C00J H00J 120.4 . . ?
C00R C00J N001 119.2(2) . . ?
C00R C00J H00J 120.4 . . ?
C006 C00K H00K 119.8 . . ?
C00N C00K C006 120.4(2) . . ?
C00N C00K H00K 119.8 . . ?
C00E C00L H00L 120.0 . . ?
C00S C00L C00E 120.1(3) . . ?
C00S C00L H00L 120.0 . . ?
C00H C00M H00M 119.9 . . ?
C00O C00M C00H 120.3(2) . . ?
C00O C00M H00M 119.9 . . ?
C00K C00N H00N 119.6 . . ?
C00O C00N C00K 120.8(2) . . ?
C00O C00N H00N 119.6 . . ?
C00M C00O H00O 120.3 . . ?
C00N C00O C00M 119.4(2) . . ?
C00N C00O H00O 120.3 . . ?
C00I C00P H00P 119.7 . . ?
C00I C00P C00R 120.6(2) . . ?
C00R C00P H00P 119.7 . . ?
C00G C00Q H00Q 119.7 . . ?
C00T C00Q C00G 120.6(3) . . ?
C00T C00Q H00Q 119.7 . . ?
C00J C00R C00P 120.6(3) . . ?
C00J C00R H00R 119.7 . . ?
C00P C00R H00R 119.7 . . ?
C00L C00S H00S 120.0 . . ?
C00T C00S C00L 120.0(3) . . ?
C00T C00S H00S 120.0 . . ?
C00Q C00T C00S 120.4(3) . . ?
C00Q C00T H00T 119.8 . . ?
C00S C00T H00T 119.8 . . ?

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
N001 C00A C00B C005 -129.4(2) . . . . ?
N001 C00A C00B C00D 49.8(3) . . . . ?
N001 C00C C00I C00P 3.5(3) . . . . ?
N001 C00J C00R C00P -0.5(4) . . . . ?
N002 C008 C00A N001 -0.5(2) . . . . ?
N002 C008 C00A C00B -179.0(2) . . . . ?
N002 C00C C00I C00P -176.1(2) . . . . ?
C004 C007 C00D C00B -0.1(4) . . . . ?
C005 C00B C00D C007 2.3(3) . . . . ?
C006 C008 C00A N001 -179.6(2) . . . . ?
C006 C008 C00A C00B 1.9(4) . . . . ?
C006 C00H C00M C00O 0.6(4) . . . . ?
C006 C00K C00N C00O 0.5(4) . . . . ?
C007 C004 C009 C005 2.8(3) . . . . ?
C007 C004 C00F O003 30.3(3) . . . . ?
C007 C004 C00F C00E -147.4(2) . . . . ?
C008 N002 C00C N001 -0.1(2) . . . . ?
C008 N002 C00C C00I 179.5(2) . . . . ?
C008 C006 C00H C00M 177.7(2) . . . . ?
C008 C006 C00K C00N -178.3(2) . . . . ?
C008 C00A C00B C005 49.0(4) . . . . ?
C008 C00A C00B C00D -131.9(3) . . . . ?
C009 C004 C007 C00D -2.5(3) . . . . ?
C009 C004 C00F O003 -148.8(2) . . . . ?
C009 C004 C00F C00E 33.5(3) . . . . ?
C009 C005 C00B C00A 177.2(2) . . . . ?
C009 C005 C00B C00D -2.0(3) . . . . ?
C00A N001 C00C N002 -0.2(2) . . . . ?
C00A N001 C00C C00I -179.8(2) . . . . ?
C00A N001 C00J C00R 176.9(2) . . . . ?
C00A C00B C00D C007 -176.8(2) . . . . ?
C00B C005 C009 C004 -0.6(3) . . . . ?
C00C N001 C00A C008 0.4(2) . . . . ?
C00C N001 C00A C00B 179.2(2) . . . . ?
C00C N001 C00J C00R 3.9(4) . . . . ?
C00C N002 C008 C006 179.54(19) . . . . ?
C00C N002 C008 C00A 0.3(2) . . . . ?
C00C C00I C00P C00R -0.2(4) . . . . ?
C00E C00G C00Q C00T -0.9(4) . . . . ?
C00E C00L C00S C00T 0.1(4) . . . . ?
C00F C004 C007 C00D 178.3(2) . . . . ?
C00F C004 C009 C005 -178.1(2) . . . . ?
C00F C00E C00G C00Q 176.8(2) . . . . ?
C00F C00E C00L C00S -176.5(2) . . . . ?
C00G C00E C00F O003 -154.6(2) . . . . ?
C00G C00E C00F C004 23.1(3) . . . . ?
C00G C00E C00L C00S -0.8(3) . . . . ?
C00G C00Q C00T C00S 0.2(4) . . . . ?
C00H C006 C008 N002 -139.7(2) . . . . ?
C00H C006 C008 C00A 39.3(3) . . . . ?
C00H C006 C00K C00N 0.7(4) . . . . ?
C00H C00M C00O C00N 0.6(4) . . . . ?
C00I C00P C00R C00J -1.3(4) . . . . ?
C00J N001 C00A C008 -173.4(2) . . . . ?
C00J N001 C00A C00B 5.4(4) . . . . ?
C00J N001 C00C N002 174.3(2) . . . . ?
C00J N001 C00C C00I -5.3(3) . . . . ?
C00K C006 C008 N002 39.2(3) . . . . ?
C00K C006 C008 C00A -141.7(2) . . . . ?
C00K C006 C00H C00M -1.3(4) . . . . ?
C00K C00N C00O C00M -1.2(4) . . . . ?
C00L C00E C00F O003 20.9(3) . . . . ?
C00L C00E C00F C004 -161.4(2) . . . . ?
C00L C00E C00G C00Q 1.2(3) . . . . ?
C00L C00S C00T C00Q 0.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sk_a
_database_code_depnum_ccdc_archive 'CCDC 2426807'
loop_
_audit_author_name
_audit_author_address
'Satyajit Saha'
;Institute of Chemical Technology, Mumbai
India
;
_audit_update_record             
;
2025-02-25 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_audit_creation_date             2024-11-13
_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        SK-2
_chemical_formula_moiety         'C29 H18 N4'
_chemical_formula_sum            'C29 H18 N4'
_chemical_formula_weight         422.47
_chemical_absolute_configuration ?
_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'

_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.4434(18)
_cell_length_b                   8.0778(13)
_cell_length_c                   12.613(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.227(4)
_cell_angle_gamma                90
_cell_volume                     1119.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4312
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      2.83
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.2570
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1755 before and 0.1121 after correction.
The Ratio of minimum to maximum transmission is 0.3446.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'yellowish green'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             440
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1300
_diffrn_reflns_av_unetI/netI     0.1262
_diffrn_reflns_Laue_measured_fraction_full 0.927
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33175
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.218
_diffrn_reflns_theta_min         1.682
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.945
_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           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.855
_reflns_Friedel_fraction_full    0.925
_reflns_Friedel_fraction_max     0.925
_reflns_number_gt                2608
_reflns_number_total             5700
_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         0.181
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 895 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -7.8(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.848
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5700
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.0636
_refine_ls_restrained_S_all      0.847
_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)+(0.0699P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1595
_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:
 C008(H008), C009(H009), C00A(H00A), C00F(H00F), C00G(H00G), C00I(H00I),
 C00K(H00K), C00L(H00L), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X)
;
_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
N001 N 0.5454(3) 0.8866(4) 0.7936(3) 0.0458(9) Uani 1 1 d . . . . .
N002 N 0.4809(4) 1.0661(4) 0.9007(3) 0.0516(9) Uani 1 1 d . . . . .
C003 C 0.2156(3) 0.2128(5) 0.6192(3) 0.0396(9) Uani 1 1 d . . . . .
C004 C 0.3990(4) 0.9388(5) 0.8693(4) 0.0437(10) Uani 1 1 d . . . . .
C005 C 0.2743(3) 0.3692(5) 0.6662(3) 0.0390(9) Uani 1 1 d . . . . .
C006 C 0.2651(4) 0.1205(5) 0.5398(4) 0.0425(10) Uani 1 1 d . . . . .
C007 C 0.4344(4) 0.8262(5) 0.8030(4) 0.0440(10) Uani 1 1 d . . . . .
C008 C 0.3219(4) 0.3883(5) 0.7789(4) 0.0503(11) Uani 1 1 d . . . . .
H008 H 0.316936 0.301601 0.825955 0.060 Uiso 1 1 calc R U . . .
C009 C 0.1939(4) 0.0514(6) 0.4435(4) 0.0511(11) Uani 1 1 d . . . . .
H009 H 0.109811 0.063644 0.424992 0.061 Uiso 1 1 calc R U . . .
C00A C 0.2834(4) 0.4995(5) 0.5975(4) 0.0473(11) Uani 1 1 d . . . . .
H00A H 0.254299 0.486822 0.521334 0.057 Uiso 1 1 calc R U . . .
C00B C 0.5694(4) 1.0312(6) 0.8546(4) 0.0495(11) Uani 1 1 d . . . . .
C00C C 0.2867(4) 0.9392(6) 0.9084(4) 0.0504(11) Uani 1 1 d . . . . .
C00D C 0.3825(4) 0.6677(5) 0.7538(4) 0.0432(10) Uani 1 1 d . . . . .
C00E C 0.1183(4) 0.1553(6) 0.6501(4) 0.0489(11) Uani 1 1 d . . . . .
C00F C 0.1893(4) 0.8379(6) 0.8638(4) 0.0585(13) Uani 1 1 d . . . . .
H00F H 0.191287 0.766497 0.806540 0.070 Uiso 1 1 calc R U . . .
C00G C 0.6243(4) 0.8236(6) 0.7400(4) 0.0581(12) Uani 1 1 d . . . . .
H00G H 0.607091 0.724673 0.701030 0.070 Uiso 1 1 calc R U . . .
N00H N 0.0078(5) -0.1190(8) 0.5872(4) 0.1007(18) Uani 1 1 d . . . . .
C00I C 0.3923(4) 0.1031(6) 0.5659(4) 0.0489(11) Uani 1 1 d . . . . .
H00I H 0.442192 0.152845 0.628915 0.059 Uiso 1 1 calc R U . . .
C00J C 0.0592(5) 0.0014(7) 0.6137(4) 0.0652(14) Uani 1 1 d . . . . .
C00K C 0.7272(5) 0.9075(7) 0.7446(4) 0.0666(14) Uani 1 1 d . . . . .
H00K H 0.780641 0.866402 0.707386 0.080 Uiso 1 1 calc R U . . .
C00L C 0.3351(4) 0.6475(5) 0.6408(4) 0.0504(11) Uani 1 1 d . . . . .
H00L H 0.338131 0.734888 0.593660 0.061 Uiso 1 1 calc R U . . .
C00M C 0.0663(5) 0.2484(8) 0.7231(5) 0.0642(14) Uani 1 1 d . . . . .
C00N C 0.6776(5) 1.1184(7) 0.8585(4) 0.0638(13) Uani 1 1 d . . . . .
H00N H 0.695425 1.217251 0.897479 0.077 Uiso 1 1 calc R U . . .
C00O C 0.2461(5) -0.0361(6) 0.3740(5) 0.0632(13) Uani 1 1 d . . . . .
H00O H 0.197503 -0.080895 0.308528 0.076 Uiso 1 1 calc R U . . .
C00P C 0.4425(5) 0.0114(6) 0.4973(5) 0.0598(13) Uani 1 1 d . . . . .
H00P H 0.526304 -0.004404 0.515962 0.072 Uiso 1 1 calc R U . . .
C00Q C 0.3767(5) 0.5348(6) 0.8222(4) 0.0533(11) Uani 1 1 d . . . . .
H00Q H 0.410143 0.544880 0.898054 0.064 Uiso 1 1 calc R U . . .
C00R C 0.3703(5) -0.0561(7) 0.4024(5) 0.0659(14) Uani 1 1 d . . . . .
H00R H 0.405406 -0.116362 0.356387 0.079 Uiso 1 1 calc R U . . .
N00S N 0.0217(5) 0.3198(10) 0.7785(5) 0.105(2) Uani 1 1 d . . . . .
C00T C 0.7557(5) 1.0551(7) 0.8042(5) 0.0704(15) Uani 1 1 d . . . . .
H00T H 0.827783 1.110315 0.806908 0.084 Uiso 1 1 calc R U . . .
C00U C 0.2808(5) 1.0462(8) 0.9929(4) 0.0664(14) Uani 1 1 d . . . . .
H00U H 0.345777 1.116388 1.024200 0.080 Uiso 1 1 calc R U . . .
C00V C 0.1790(6) 1.0484(9) 1.0303(5) 0.0833(18) Uani 1 1 d . . . . .
H00V H 0.175181 1.122100 1.085926 0.100 Uiso 1 1 calc R U . . .
C00W C 0.0874(5) 0.8411(8) 0.9035(5) 0.0756(16) Uani 1 1 d . . . . .
H00W H 0.021497 0.772228 0.872654 0.091 Uiso 1 1 calc R U . . .
C00X C 0.0843(6) 0.9459(10) 0.9881(6) 0.085(2) Uani 1 1 d . . . . .
H00X H 0.017337 0.946355 1.016232 0.102 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
N001 C007 1.395(5) . ?
N001 C00B 1.384(6) . ?
N001 C00G 1.369(5) . ?
N002 C004 1.373(6) . ?
N002 C00B 1.331(5) . ?
C003 C005 1.476(5) . ?
C003 C006 1.482(6) . ?
C003 C00E 1.360(5) . ?
C004 C007 1.371(6) . ?
C004 C00C 1.501(6) . ?
C005 C008 1.381(6) . ?
C005 C00A 1.385(6) . ?
C006 C009 1.378(6) . ?
C006 C00I 1.407(6) . ?
C007 C00D 1.473(6) . ?
C008 H008 0.9300 . ?
C008 C00Q 1.378(6) . ?
C009 H009 0.9300 . ?
C009 C00O 1.385(6) . ?
C00A H00A 0.9300 . ?
C00A C00L 1.378(6) . ?
C00B C00N 1.413(7) . ?
C00C C00F 1.370(7) . ?
C00C C00U 1.389(7) . ?
C00D C00L 1.385(6) . ?
C00D C00Q 1.391(6) . ?
C00E C00J 1.429(7) . ?
C00E C00M 1.439(7) . ?
C00F H00F 0.9300 . ?
C00F C00W 1.392(7) . ?
C00G H00G 0.9300 . ?
C00G C00K 1.346(7) . ?
N00H C00J 1.137(7) . ?
C00I H00I 0.9300 . ?
C00I C00P 1.380(7) . ?
C00K H00K 0.9300 . ?
C00K C00T 1.398(8) . ?
C00L H00L 0.9300 . ?
C00M N00S 1.132(7) . ?
C00N H00N 0.9300 . ?
C00N C00T 1.368(7) . ?
C00O H00O 0.9300 . ?
C00O C00R 1.374(8) . ?
C00P H00P 0.9300 . ?
C00P C00R 1.365(8) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00U C00V 1.375(8) . ?
C00V H00V 0.9300 . ?
C00V C00X 1.349(10) . ?
C00W H00W 0.9300 . ?
C00W C00X 1.370(9) . ?
C00X H00X 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
C00B N001 C007 107.0(3) . . ?
C00G N001 C007 130.8(4) . . ?
C00G N001 C00B 122.2(4) . . ?
C00B N002 C004 104.8(3) . . ?
C005 C003 C006 119.0(3) . . ?
C00E C003 C005 119.7(4) . . ?
C00E C003 C006 121.4(4) . . ?
N002 C004 C00C 118.8(4) . . ?
C007 C004 N002 112.3(4) . . ?
C007 C004 C00C 128.9(4) . . ?
C008 C005 C003 120.9(4) . . ?
C008 C005 C00A 118.8(4) . . ?
C00A C005 C003 120.3(4) . . ?
C009 C006 C003 123.8(4) . . ?
C009 C006 C00I 118.9(4) . . ?
C00I C006 C003 117.3(4) . . ?
N001 C007 C00D 122.5(4) . . ?
C004 C007 N001 104.5(4) . . ?
C004 C007 C00D 132.9(4) . . ?
C005 C008 H008 119.7 . . ?
C00Q C008 C005 120.5(4) . . ?
C00Q C008 H008 119.7 . . ?
C006 C009 H009 119.6 . . ?
C006 C009 C00O 120.8(4) . . ?
C00O C009 H009 119.6 . . ?
C005 C00A H00A 119.7 . . ?
C00L C00A C005 120.7(4) . . ?
C00L C00A H00A 119.7 . . ?
N001 C00B C00N 118.4(4) . . ?
N002 C00B N001 111.4(4) . . ?
N002 C00B C00N 130.2(4) . . ?
C00F C00C C004 122.5(4) . . ?
C00F C00C C00U 118.6(4) . . ?
C00U C00C C004 118.9(4) . . ?
C00L C00D C007 122.1(4) . . ?
C00L C00D C00Q 118.3(4) . . ?
C00Q C00D C007 119.6(4) . . ?
C003 C00E C00J 123.8(4) . . ?
C003 C00E C00M 121.5(4) . . ?
C00J C00E C00M 114.7(4) . . ?
C00C C00F H00F 119.7 . . ?
C00C C00F C00W 120.6(5) . . ?
C00W C00F H00F 119.7 . . ?
N001 C00G H00G 120.6 . . ?
C00K C00G N001 118.8(5) . . ?
C00K C00G H00G 120.6 . . ?
C006 C00I H00I 120.3 . . ?
C00P C00I C006 119.5(4) . . ?
C00P C00I H00I 120.3 . . ?
N00H C00J C00E 176.5(6) . . ?
C00G C00K H00K 119.3 . . ?
C00G C00K C00T 121.5(5) . . ?
C00T C00K H00K 119.3 . . ?
C00A C00L C00D 120.8(4) . . ?
C00A C00L H00L 119.6 . . ?
C00D C00L H00L 119.6 . . ?
N00S C00M C00E 177.7(6) . . ?
C00B C00N H00N 120.5 . . ?
C00T C00N C00B 119.0(5) . . ?
C00T C00N H00N 120.5 . . ?
C009 C00O H00O 120.3 . . ?
C00R C00O C009 119.5(5) . . ?
C00R C00O H00O 120.3 . . ?
C00I C00P H00P 119.7 . . ?
C00R C00P C00I 120.6(4) . . ?
C00R C00P H00P 119.7 . . ?
C008 C00Q C00D 120.8(4) . . ?
C008 C00Q H00Q 119.6 . . ?
C00D C00Q H00Q 119.6 . . ?
C00O C00R H00R 119.7 . . ?
C00P C00R C00O 120.7(5) . . ?
C00P C00R H00R 119.7 . . ?
C00K C00T H00T 120.0 . . ?
C00N C00T C00K 120.1(5) . . ?
C00N C00T H00T 120.0 . . ?
C00C C00U H00U 120.0 . . ?
C00V C00U C00C 119.9(6) . . ?
C00V C00U H00U 120.0 . . ?
C00U C00V H00V 119.3 . . ?
C00X C00V C00U 121.4(6) . . ?
C00X C00V H00V 119.3 . . ?
C00F C00W H00W 120.1 . . ?
C00X C00W C00F 119.8(6) . . ?
C00X C00W H00W 120.1 . . ?
C00V C00X C00W 119.6(5) . . ?
C00V C00X H00X 120.2 . . ?
C00W C00X H00X 120.2 . . ?

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
N001 C007 C00D C00L -71.5(5) . . . . ?
N001 C007 C00D C00Q 110.7(5) . . . . ?
N001 C00B C00N C00T -1.4(7) . . . . ?
N001 C00G C00K C00T 1.0(8) . . . . ?
N002 C004 C007 N001 0.5(5) . . . . ?
N002 C004 C007 C00D 176.3(4) . . . . ?
N002 C004 C00C C00F 166.3(4) . . . . ?
N002 C004 C00C C00U -13.6(6) . . . . ?
N002 C00B C00N C00T 179.4(5) . . . . ?
C003 C005 C008 C00Q 180.0(4) . . . . ?
C003 C005 C00A C00L 178.2(4) . . . . ?
C003 C006 C009 C00O -178.7(4) . . . . ?
C003 C006 C00I C00P 176.9(4) . . . . ?
C004 N002 C00B N001 0.8(5) . . . . ?
C004 N002 C00B C00N 180.0(5) . . . . ?
C004 C007 C00D C00L 113.4(6) . . . . ?
C004 C007 C00D C00Q -64.4(7) . . . . ?
C004 C00C C00F C00W 179.3(5) . . . . ?
C004 C00C C00U C00V -179.8(5) . . . . ?
C005 C003 C006 C009 -135.9(4) . . . . ?
C005 C003 C006 C00I 44.4(5) . . . . ?
C005 C003 C00E C00J -176.7(4) . . . . ?
C005 C003 C00E C00M 3.6(7) . . . . ?
C005 C008 C00Q C00D 1.6(7) . . . . ?
C005 C00A C00L C00D 2.0(7) . . . . ?
C006 C003 C005 C008 -121.1(4) . . . . ?
C006 C003 C005 C00A 58.4(5) . . . . ?
C006 C003 C00E C00J 2.7(7) . . . . ?
C006 C003 C00E C00M -177.0(4) . . . . ?
C006 C009 C00O C00R 1.0(7) . . . . ?
C006 C00I C00P C00R 2.8(7) . . . . ?
C007 N001 C00B N002 -0.5(5) . . . . ?
C007 N001 C00B C00N -179.8(4) . . . . ?
C007 N001 C00G C00K -179.6(5) . . . . ?
C007 C004 C00C C00F -13.2(7) . . . . ?
C007 C004 C00C C00U 166.9(5) . . . . ?
C007 C00D C00L C00A -177.8(4) . . . . ?
C007 C00D C00Q C008 176.0(4) . . . . ?
C008 C005 C00A C00L -2.3(6) . . . . ?
C009 C006 C00I C00P -2.8(6) . . . . ?
C009 C00O C00R C00P -1.1(8) . . . . ?
C00A C005 C008 C00Q 0.5(6) . . . . ?
C00B N001 C007 C004 -0.1(4) . . . . ?
C00B N001 C007 C00D -176.4(4) . . . . ?
C00B N001 C00G C00K -1.7(7) . . . . ?
C00B N002 C004 C007 -0.8(5) . . . . ?
C00B N002 C004 C00C 179.6(4) . . . . ?
C00B C00N C00T C00K 0.9(8) . . . . ?
C00C C004 C007 N001 -179.9(4) . . . . ?
C00C C004 C007 C00D -4.1(8) . . . . ?
C00C C00F C00W C00X -0.2(8) . . . . ?
C00C C00U C00V C00X 1.3(9) . . . . ?
C00E C003 C005 C008 58.3(5) . . . . ?
C00E C003 C005 C00A -122.2(4) . . . . ?
C00E C003 C006 C009 44.7(6) . . . . ?
C00E C003 C006 C00I -135.0(4) . . . . ?
C00F C00C C00U C00V 0.3(7) . . . . ?
C00F C00W C00X C00V 1.7(9) . . . . ?
C00G N001 C007 C004 178.1(4) . . . . ?
C00G N001 C007 C00D 1.8(7) . . . . ?
C00G N001 C00B N002 -178.8(4) . . . . ?
C00G N001 C00B C00N 1.9(6) . . . . ?
C00G C00K C00T C00N -0.7(8) . . . . ?
C00I C006 C009 C00O 0.9(7) . . . . ?
C00I C00P C00R C00O -0.8(8) . . . . ?
C00L C00D C00Q C008 -1.9(7) . . . . ?
C00Q C00D C00L C00A 0.0(6) . . . . ?
C00U C00C C00F C00W -0.8(8) . . . . ?
C00U C00V C00X C00W -2.3(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
