# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 
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data_mo_gpsm892_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2267782'
loop_
_audit_author_name
_audit_author_address
'Shahid Mundrot'
;iiser tirupati
India
;
_audit_update_record             
;
2023-06-06 deposited with the CCDC.	2023-12-18 downloaded from the CCDC.
;
_audit_creation_date             2023-06-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C23 H14 F3 N3)'
_chemical_formula_sum            'C46 H28 F6 N6'
_chemical_formula_weight         778.74
_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'
F F 0.0171 0.0103 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.4774(17)
_cell_length_b                   12.0444(11)
_cell_length_c                   16.5411(15)
_cell_angle_alpha                90
_cell_angle_beta                 106.097(3)
_cell_angle_gamma                90
_cell_volume                     3728.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4971
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.237
_cell_measurement_theta_min      1.088
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_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  0.1007
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25773
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.437
_diffrn_reflns_theta_min         2.011
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  Bruker_D8_venture
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4971
_reflns_number_total             7429
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         7429
_refine_ls_number_restraints     360
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      1.163
_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+0.4690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1589
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C24-F1B \\sim C24-F2B \\sim C24-F3B \\sim C24-F4B \\sim C24-F5B \\sim C24-F6B
 with sigma of 0.02
 F1B-F2B \\sim F2B-F3B \\sim F3B-F1B \\sim F4B-F5B \\sim F5B-F6B \\sim F6B-F4B
 with sigma of 0.04
 C21-F1B \\sim C21-F2B \\sim C21-F3B \\sim C21-F4B \\sim C21-F5B \\sim C21-F6B
 with sigma of 0.1
 C47-F1A \\sim C47-F2A \\sim C47-F3A \\sim C47-F4A \\sim C47-F5A \\sim C47-F6A
 with sigma of 0.02
 F1A-F2A \\sim F2A-F3A \\sim F3A-F1A \\sim F4A-F5A \\sim F5A-F6A \\sim F6A-F4A
 with sigma of 0.04
 C7-F1A \\sim C7-F2A \\sim C7-F3A \\sim C7-F4A \\sim C7-F5A \\sim C7-F6A
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C21 \\sim C24 \\sim F1B \\sim F2B \\sim F3B \\sim F4B \\sim F5B \\sim F6B:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C7 \\sim C47 \\sim F1A \\sim F2A \\sim F3A \\sim F4A \\sim F5A \\sim F6A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C21, C24, F1B, F2B, F3B, F4B, F5B, F6B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7, C47, F1A, F2A, F3A, F4A, F5A, F6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(1)
 Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(2)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13),
 C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C34(H34), C35(H35), C36(H36), C41(H41),
 C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
;
_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
N1 N 0.61557(8) 0.43600(13) 0.93217(11) 0.0260(4) Uani 1 1 d . . . . .
N2 N 0.73479(8) 0.38254(14) 0.97391(11) 0.0300(4) Uani 1 1 d . . . . .
N3 N 0.64893(9) 0.28112(14) 0.86957(11) 0.0311(4) Uani 1 1 d . . . . .
N4 N 0.87181(9) 0.56075(14) 0.56279(11) 0.0298(4) Uani 1 1 d . . . . .
N5 N 0.86921(9) 0.74586(14) 0.52340(12) 0.0335(4) Uani 1 1 d . . . . .
N7 N 0.79551(10) 0.67975(16) 0.60705(12) 0.0399(5) Uani 1 1 d . . . . .
C1 C 0.67774(11) 0.35157(18) 1.11607(14) 0.0317(5) Uani 1 1 d . . . . .
C2 C 0.74389(13) 0.3479(2) 1.17612(15) 0.0447(6) Uani 1 1 d . . . . .
H2 H 0.765076 0.414675 1.202007 0.054 Uiso 1 1 calc R U . . .
C3 C 0.77896(14) 0.2483(3) 1.19838(17) 0.0558(7) Uani 1 1 d . . . . .
H3 H 0.824254 0.247099 1.239084 0.067 Uiso 1 1 calc R U . . .
C4 C 0.74867(15) 0.1505(2) 1.16189(18) 0.0555(7) Uani 1 1 d . . . . .
H4 H 0.773166 0.082123 1.177199 0.067 Uiso 1 1 calc R U . . .
C5 C 0.68299(13) 0.1522(2) 1.10336(17) 0.0459(6) Uani 1 1 d . . . . .
H5 H 0.661622 0.084871 1.078763 0.055 Uiso 1 1 calc R U . . .
C6 C 0.64785(12) 0.25256(18) 1.08019(15) 0.0358(5) Uani 1 1 d . . . . .
H6 H 0.602704 0.253323 1.039186 0.043 Uiso 1 1 calc R U . . .
C7 C 0.95457(12) 0.4570(2) 0.77831(17) 0.0417(6) Uani 1 1 d D U . . .
C8 C 0.64083(11) 0.45873(17) 1.09009(14) 0.0307(5) Uani 1 1 d . . . . .
C9 C 0.61249(10) 0.49072(16) 1.00617(13) 0.0270(4) Uani 1 1 d . . . . .
C10 C 0.57030(10) 0.58625(17) 0.98352(14) 0.0291(5) Uani 1 1 d . . . . .
C11 C 0.55896(11) 0.65604(18) 1.04589(15) 0.0353(5) Uani 1 1 d . . . . .
H11 H 0.530673 0.721109 1.031202 0.042 Uiso 1 1 calc R U . . .
C12 C 0.58915(12) 0.62943(19) 1.12842(16) 0.0399(6) Uani 1 1 d . . . . .
H12 H 0.582812 0.677405 1.171363 0.048 Uiso 1 1 calc R U . . .
C13 C 0.62917(11) 0.53256(19) 1.15019(15) 0.0362(5) Uani 1 1 d . . . . .
H13 H 0.649302 0.516055 1.208102 0.043 Uiso 1 1 calc R U . . .
C14 C 0.57380(10) 0.49512(16) 0.86282(13) 0.0271(4) Uani 1 1 d . . . . .
C15 C 0.54570(10) 0.58919(17) 0.89298(14) 0.0300(5) Uani 1 1 d . . . . .
C16 C 0.66968(10) 0.36197(15) 0.92536(13) 0.0247(4) Uani 1 1 d . . . . .
C17 C 0.78432(11) 0.30812(19) 0.96802(15) 0.0374(5) Uani 1 1 d . . . . .
H17 H 0.831714 0.316751 1.003071 0.045 Uiso 1 1 calc R U . . .
C18 C 0.76941(13) 0.2204(2) 0.91364(16) 0.0428(6) Uani 1 1 d . . . . .
H18 H 0.805141 0.168289 0.910231 0.051 Uiso 1 1 calc R U . . .
C19 C 0.70035(12) 0.21107(19) 0.86423(15) 0.0398(6) Uani 1 1 d . . . . .
H19 H 0.688721 0.152215 0.824534 0.048 Uiso 1 1 calc R U . . .
C20 C 0.56031(11) 0.47247(17) 0.77808(14) 0.0308(5) Uani 1 1 d . . . . .
H20 H 0.579389 0.408488 0.758587 0.037 Uiso 1 1 calc R U . . .
C21 C 0.51743(11) 0.54772(17) 0.72246(14) 0.0332(5) Uani 1 1 d D U . . .
C22 C 0.48939(11) 0.64191(18) 0.75074(15) 0.0357(5) Uani 1 1 d . . . . .
H22 H 0.460497 0.691944 0.711262 0.043 Uiso 1 1 calc R U . . .
C23 C 0.50335(11) 0.66263(17) 0.83539(15) 0.0334(5) Uani 1 1 d . . . . .
H23 H 0.484177 0.726804 0.854518 0.040 Uiso 1 1 calc R U . . .
C24 C 0.50193(15) 0.5282(2) 0.63080(17) 0.0484(6) Uani 1 1 d D U . . .
F1B F 0.5202(8) 0.4329(7) 0.6109(8) 0.083(3) Uani 0.400(13) 1 d D U P A 1
F2B F 0.5148(9) 0.6045(6) 0.5903(4) 0.102(5) Uani 0.400(13) 1 d D U P A 1
F3B F 0.4256(3) 0.5157(13) 0.6015(5) 0.097(3) Uani 0.400(13) 1 d D U P A 1
F4B F 0.4499(4) 0.5817(5) 0.5818(2) 0.081(2) Uani 0.600(13) 1 d D U P A 2
F5B F 0.5037(5) 0.4260(4) 0.6069(5) 0.068(2) Uani 0.600(13) 1 d D U P A 2
F6B F 0.5605(3) 0.5703(5) 0.6017(3) 0.0708(14) Uani 0.600(13) 1 d D U P A 2
C25 C 0.80221(11) 0.61907(18) 0.37524(14) 0.0320(5) Uani 1 1 d . . . . .
C26 C 0.80905(12) 0.7047(2) 0.32234(14) 0.0377(5) Uani 1 1 d . . . . .
H26 H 0.850870 0.709263 0.303613 0.045 Uiso 1 1 calc R U . . .
C27 C 0.75610(14) 0.7837(2) 0.29626(15) 0.0452(6) Uani 1 1 d . . . . .
H27 H 0.762238 0.842689 0.260817 0.054 Uiso 1 1 calc R U . . .
C28 C 0.69429(13) 0.7773(2) 0.32144(15) 0.0450(6) Uani 1 1 d . . . . .
H28 H 0.658057 0.831950 0.303932 0.054 Uiso 1 1 calc R U . . .
C29 C 0.68571(12) 0.6903(2) 0.37245(16) 0.0441(6) Uani 1 1 d . . . . .
H29 H 0.643017 0.684533 0.389301 0.053 Uiso 1 1 calc R U . . .
C30 C 0.73870(11) 0.6122(2) 0.39888(15) 0.0371(5) Uani 1 1 d . . . . .
H30 H 0.732087 0.552657 0.433667 0.044 Uiso 1 1 calc R U . . .
C31 C 0.85953(11) 0.53661(17) 0.40740(15) 0.0314(5) Uani 1 1 d . . . . .
C32 C 0.88602(10) 0.50988(16) 0.49291(14) 0.0284(5) Uani 1 1 d . . . . .
C33 C 0.93132(10) 0.41879(17) 0.52146(15) 0.0318(5) Uani 1 1 d . . . . .
C34 C 0.95649(11) 0.35664(18) 0.46459(17) 0.0387(6) Uani 1 1 d . . . . .
H34 H 0.987408 0.295141 0.483009 0.046 Uiso 1 1 calc R U . . .
C35 C 0.93546(12) 0.38655(19) 0.38127(18) 0.0419(6) Uani 1 1 d . . . . .
H35 H 0.953571 0.346750 0.342028 0.050 Uiso 1 1 calc R U . . .
C36 C 0.88790(11) 0.47444(18) 0.35294(16) 0.0370(5) Uani 1 1 d . . . . .
H36 H 0.874442 0.492467 0.294749 0.044 Uiso 1 1 calc R U . . .
C37 C 0.90737(10) 0.50213(16) 0.63485(15) 0.0300(5) Uani 1 1 d . . . . .
C38 C 0.94428(11) 0.41243(17) 0.61145(16) 0.0338(5) Uani 1 1 d . . . . .
C39 C 0.84395(11) 0.66925(17) 0.56450(13) 0.0288(5) Uani 1 1 d . . . . .
C41 C 0.76719(14) 0.7819(2) 0.60361(16) 0.0463(6) Uani 1 1 d . . . . .
H41 H 0.732803 0.795631 0.633417 0.056 Uiso 1 1 calc R U . . .
C42 C 0.78569(13) 0.86673(19) 0.55910(15) 0.0420(6) Uani 1 1 d . . . . .
H42 H 0.763408 0.937424 0.555448 0.050 Uiso 1 1 calc R U . . .
C43 C 0.83783(12) 0.84560(18) 0.51988(15) 0.0378(5) Uani 1 1 d . . . . .
H43 H 0.852201 0.903562 0.489182 0.045 Uiso 1 1 calc R U . . .
C44 C 0.91279(12) 0.52620(18) 0.71789(15) 0.0350(5) Uani 1 1 d . . . . .
H44 H 0.888683 0.588068 0.732948 0.042 Uiso 1 1 calc R U . . .
C45 C 0.99039(13) 0.36531(19) 0.75651(18) 0.0441(6) Uani 1 1 d . . . . .
H45 H 1.018582 0.318797 0.799390 0.053 Uiso 1 1 calc R U . . .
C46 C 0.98489(11) 0.34256(18) 0.67352(17) 0.0389(6) Uani 1 1 d . . . . .
H46 H 1.008499 0.279959 0.658716 0.047 Uiso 1 1 calc R U . . .
C47 C 0.96183(17) 0.4810(3) 0.8683(2) 0.0638(8) Uani 1 1 d D U . . .
F1A F 0.9282(4) 0.5651(6) 0.8835(6) 0.092(3) Uani 0.511(6) 1 d D U P B 1
F2A F 1.0333(2) 0.5323(6) 0.9025(3) 0.099(2) Uani 0.511(6) 1 d D U P B 1
F3A F 0.9689(6) 0.4045(5) 0.9184(5) 0.123(4) Uani 0.511(6) 1 d D U P B 1
F4A F 1.0071(4) 0.4255(8) 0.9198(5) 0.110(4) Uani 0.489(6) 1 d D U P B 2
F5A F 0.8978(3) 0.4368(6) 0.8870(3) 0.096(2) Uani 0.489(6) 1 d D U P B 2
F6A F 0.9556(5) 0.5786(5) 0.8874(6) 0.097(3) Uani 0.489(6) 1 d D U P B 2


_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 C9 1.406(2) . ?
N1 C14 1.403(3) . ?
N1 C16 1.409(2) . ?
N2 C16 1.323(3) . ?
N2 C17 1.340(3) . ?
N3 C16 1.325(3) . ?
N3 C19 1.331(3) . ?
N4 C32 1.402(3) . ?
N4 C37 1.393(3) . ?
N4 C39 1.418(2) . ?
N5 C39 1.319(3) . ?
N5 C43 1.342(3) . ?
N7 C39 1.330(3) . ?
N7 C41 1.342(3) . ?
C1 C2 1.392(3) . ?
C1 C6 1.386(3) . ?
C1 C8 1.482(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(3) . ?
C6 H6 0.9500 . ?
C7 C44 1.380(3) . ?
C7 C45 1.405(3) . ?
C7 C47 1.485(4) . ?
C8 C9 1.398(3) . ?
C8 C13 1.399(3) . ?
C9 C10 1.403(3) . ?
C10 C11 1.395(3) . ?
C10 C15 1.441(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.366(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.408(3) . ?
C14 C20 1.380(3) . ?
C15 C23 1.391(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.366(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.371(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.393(3) . ?
C21 C22 1.395(3) . ?
C21 C24 1.480(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(3) . ?
C23 H23 0.9500 . ?
C24 F1B 1.271(8) . ?
C24 F2B 1.204(6) . ?
C24 F3B 1.438(6) . ?
C24 F4B 1.282(4) . ?
C24 F5B 1.296(6) . ?
C24 F6B 1.446(4) . ?
C25 C26 1.382(3) . ?
C25 C30 1.399(3) . ?
C25 C31 1.479(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.375(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.402(3) . ?
C31 C36 1.398(3) . ?
C32 C33 1.405(3) . ?
C33 C34 1.393(3) . ?
C33 C38 1.441(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.373(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.399(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.410(3) . ?
C37 C44 1.379(3) . ?
C38 C46 1.392(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.365(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.372(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.375(4) . ?
C46 H46 0.9500 . ?
C47 F1A 1.269(6) . ?
C47 F2A 1.484(5) . ?
C47 F3A 1.221(6) . ?
C47 F4A 1.238(6) . ?
C47 F5A 1.465(5) . ?
C47 F6A 1.232(7) . ?

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
C9 N1 C16 125.43(17) . . ?
C14 N1 C9 108.60(16) . . ?
C14 N1 C16 122.21(16) . . ?
C16 N2 C17 114.76(19) . . ?
C16 N3 C19 114.98(19) . . ?
C32 N4 C39 125.68(18) . . ?
C37 N4 C32 108.60(16) . . ?
C37 N4 C39 123.51(18) . . ?
C39 N5 C43 114.70(18) . . ?
C39 N7 C41 114.1(2) . . ?
C2 C1 C8 120.9(2) . . ?
C6 C1 C2 118.3(2) . . ?
C6 C1 C8 120.8(2) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.9(3) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 120.9(2) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C44 C7 C45 121.6(2) . . ?
C44 C7 C47 118.8(2) . . ?
C45 C7 C47 119.6(2) . . ?
C9 C8 C1 123.65(19) . . ?
C9 C8 C13 115.7(2) . . ?
C13 C8 C1 120.6(2) . . ?
C8 C9 N1 129.40(18) . . ?
C8 C9 C10 122.13(19) . . ?
C10 C9 N1 108.36(18) . . ?
C9 C10 C15 107.40(18) . . ?
C11 C10 C9 119.8(2) . . ?
C11 C10 C15 132.7(2) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.0(2) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(2) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 H13 118.7 . . ?
C12 C13 C8 122.5(2) . . ?
C12 C13 H13 118.7 . . ?
N1 C14 C15 108.24(18) . . ?
C20 C14 N1 129.37(18) . . ?
C20 C14 C15 122.39(19) . . ?
C14 C15 C10 107.37(18) . . ?
C23 C15 C10 133.68(19) . . ?
C23 C15 C14 118.9(2) . . ?
N2 C16 N1 116.45(17) . . ?
N2 C16 N3 128.04(18) . . ?
N3 C16 N1 115.49(18) . . ?
N2 C17 H17 118.7 . . ?
N2 C17 C18 122.7(2) . . ?
C18 C17 H17 118.7 . . ?
C17 C18 H18 121.6 . . ?
C17 C18 C19 116.7(2) . . ?
C19 C18 H18 121.6 . . ?
N3 C19 C18 122.7(2) . . ?
N3 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
C14 C20 H20 121.5 . . ?
C14 C20 C21 116.93(19) . . ?
C21 C20 H20 121.5 . . ?
C20 C21 C22 121.8(2) . . ?
C20 C21 C24 119.22(19) . . ?
C22 C21 C24 119.0(2) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22 119.9 . . ?
C15 C23 H23 120.2 . . ?
C22 C23 C15 119.67(19) . . ?
C22 C23 H23 120.2 . . ?
F1B C24 C21 114.6(6) . . ?
F1B C24 F3B 98.9(7) . . ?
F2B C24 C21 115.7(4) . . ?
F2B C24 F1B 115.4(8) . . ?
F2B C24 F3B 104.4(5) . . ?
F3B C24 C21 105.1(4) . . ?
F4B C24 C21 117.9(3) . . ?
F4B C24 F5B 111.6(5) . . ?
F4B C24 F6B 99.9(3) . . ?
F5B C24 C21 116.6(4) . . ?
F5B C24 F6B 98.1(4) . . ?
F6B C24 C21 109.2(3) . . ?
C26 C25 C30 118.0(2) . . ?
C26 C25 C31 122.21(18) . . ?
C30 C25 C31 119.8(2) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.1(2) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(2) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.3(2) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.3(2) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 H30 119.5 . . ?
C29 C30 C25 120.9(2) . . ?
C29 C30 H30 119.5 . . ?
C32 C31 C25 123.16(18) . . ?
C36 C31 C25 121.5(2) . . ?
C36 C31 C32 115.3(2) . . ?
N4 C32 C31 129.05(18) . . ?
N4 C32 C33 108.25(19) . . ?
C31 C32 C33 122.65(19) . . ?
C32 C33 C38 107.61(18) . . ?
C34 C33 C32 119.9(2) . . ?
C34 C33 C38 132.5(2) . . ?
C33 C34 H34 120.8 . . ?
C35 C34 C33 118.3(2) . . ?
C35 C34 H34 120.8 . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.4(2) . . ?
C36 C35 H35 119.3 . . ?
C31 C36 C35 122.2(2) . . ?
C31 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
N4 C37 C38 108.89(19) . . ?
C44 C37 N4 128.92(18) . . ?
C44 C37 C38 122.0(2) . . ?
C37 C38 C33 106.63(19) . . ?
C46 C38 C33 134.0(2) . . ?
C46 C38 C37 119.3(2) . . ?
N5 C39 N4 115.76(17) . . ?
N5 C39 N7 128.80(19) . . ?
N7 C39 N4 115.44(18) . . ?
N7 C41 H41 118.6 . . ?
N7 C41 C42 122.8(2) . . ?
C42 C41 H41 118.6 . . ?
C41 C42 H42 121.4 . . ?
C41 C42 C43 117.2(2) . . ?
C43 C42 H42 121.4 . . ?
N5 C43 C42 122.3(2) . . ?
N5 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
C7 C44 H44 121.3 . . ?
C37 C44 C7 117.5(2) . . ?
C37 C44 H44 121.3 . . ?
C7 C45 H45 119.8 . . ?
C46 C45 C7 120.4(2) . . ?
C46 C45 H45 119.8 . . ?
C38 C46 H46 120.4 . . ?
C45 C46 C38 119.2(2) . . ?
C45 C46 H46 120.4 . . ?
F1A C47 C7 116.3(5) . . ?
F1A C47 F2A 94.2(5) . . ?
F2A C47 C7 106.3(3) . . ?
F3A C47 C7 119.6(5) . . ?
F3A C47 F1A 115.9(6) . . ?
F3A C47 F2A 97.9(5) . . ?
F4A C47 C7 115.8(5) . . ?
F4A C47 F5A 98.3(5) . . ?
F5A C47 C7 106.9(3) . . ?
F6A C47 C7 117.0(5) . . ?
F6A C47 F4A 116.2(7) . . ?
F6A C47 F5A 98.2(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C9 C10 C11 -179.72(17) . . . . ?
N1 C9 C10 C15 1.0(2) . . . . ?
N1 C14 C15 C10 -0.9(2) . . . . ?
N1 C14 C15 C23 178.65(17) . . . . ?
N1 C14 C20 C21 -178.76(19) . . . . ?
N2 C17 C18 C19 0.0(4) . . . . ?
N4 C32 C33 C34 -176.95(17) . . . . ?
N4 C32 C33 C38 1.0(2) . . . . ?
N4 C37 C38 C33 1.1(2) . . . . ?
N4 C37 C38 C46 179.00(17) . . . . ?
N4 C37 C44 C7 -176.8(2) . . . . ?
N7 C41 C42 C43 -2.9(4) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C1 C8 C9 N1 -3.8(3) . . . . ?
C1 C8 C9 C10 171.98(18) . . . . ?
C1 C8 C13 C12 -174.07(19) . . . . ?
C2 C1 C6 C5 -0.1(3) . . . . ?
C2 C1 C8 C9 130.6(2) . . . . ?
C2 C1 C8 C13 -52.7(3) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
C4 C5 C6 C1 -0.8(4) . . . . ?
C6 C1 C2 C3 0.8(3) . . . . ?
C6 C1 C8 C9 -48.3(3) . . . . ?
C6 C1 C8 C13 128.4(2) . . . . ?
C7 C45 C46 C38 1.0(3) . . . . ?
C8 C1 C2 C3 -178.2(2) . . . . ?
C8 C1 C6 C5 178.8(2) . . . . ?
C8 C9 C10 C11 3.7(3) . . . . ?
C8 C9 C10 C15 -175.52(18) . . . . ?
C9 N1 C14 C15 1.5(2) . . . . ?
C9 N1 C14 C20 -179.3(2) . . . . ?
C9 N1 C16 N2 -33.3(3) . . . . ?
C9 N1 C16 N3 147.85(19) . . . . ?
C9 C8 C13 C12 2.8(3) . . . . ?
C9 C10 C11 C12 -0.3(3) . . . . ?
C9 C10 C15 C14 -0.1(2) . . . . ?
C9 C10 C15 C23 -179.5(2) . . . . ?
C10 C11 C12 C13 -1.6(3) . . . . ?
C10 C15 C23 C22 179.8(2) . . . . ?
C11 C10 C15 C14 -179.2(2) . . . . ?
C11 C10 C15 C23 1.4(4) . . . . ?
C11 C12 C13 C8 0.3(3) . . . . ?
C13 C8 C9 N1 179.39(18) . . . . ?
C13 C8 C9 C10 -4.8(3) . . . . ?
C14 N1 C9 C8 174.64(19) . . . . ?
C14 N1 C9 C10 -1.6(2) . . . . ?
C14 N1 C16 N2 122.3(2) . . . . ?
C14 N1 C16 N3 -56.5(2) . . . . ?
C14 C15 C23 C22 0.4(3) . . . . ?
C14 C20 C21 C22 0.1(3) . . . . ?
C14 C20 C21 C24 179.3(2) . . . . ?
C15 C10 C11 C12 178.7(2) . . . . ?
C15 C14 C20 C21 0.4(3) . . . . ?
C16 N1 C9 C8 -27.0(3) . . . . ?
C16 N1 C9 C10 156.81(18) . . . . ?
C16 N1 C14 C15 -157.72(17) . . . . ?
C16 N1 C14 C20 21.5(3) . . . . ?
C16 N2 C17 C18 2.5(3) . . . . ?
C16 N3 C19 C18 1.1(3) . . . . ?
C17 N2 C16 N1 177.63(18) . . . . ?
C17 N2 C16 N3 -3.7(3) . . . . ?
C17 C18 C19 N3 -2.0(4) . . . . ?
C19 N3 C16 N1 -179.40(18) . . . . ?
C19 N3 C16 N2 1.9(3) . . . . ?
C20 C14 C15 C10 179.86(18) . . . . ?
C20 C14 C15 C23 -0.6(3) . . . . ?
C20 C21 C22 C23 -0.3(3) . . . . ?
C20 C21 C24 F1B 11.0(8) . . . . ?
C20 C21 C24 F2B -127.0(10) . . . . ?
C20 C21 C24 F3B 118.5(7) . . . . ?
C20 C21 C24 F4B 163.7(5) . . . . ?
C20 C21 C24 F5B 26.7(5) . . . . ?
C20 C21 C24 F6B -83.3(4) . . . . ?
C21 C22 C23 C15 0.0(3) . . . . ?
C22 C21 C24 F1B -169.8(8) . . . . ?
C22 C21 C24 F2B 52.2(10) . . . . ?
C22 C21 C24 F3B -62.3(7) . . . . ?
C22 C21 C24 F4B -17.1(6) . . . . ?
C22 C21 C24 F5B -154.1(5) . . . . ?
C22 C21 C24 F6B 95.9(4) . . . . ?
C24 C21 C22 C23 -179.5(2) . . . . ?
C25 C26 C27 C28 -1.3(4) . . . . ?
C25 C31 C32 N4 -8.2(3) . . . . ?
C25 C31 C32 C33 168.80(18) . . . . ?
C25 C31 C36 C35 -171.73(19) . . . . ?
C26 C25 C30 C29 -2.1(3) . . . . ?
C26 C25 C31 C32 128.9(2) . . . . ?
C26 C25 C31 C36 -55.3(3) . . . . ?
C26 C27 C28 C29 -0.6(4) . . . . ?
C27 C28 C29 C30 1.1(4) . . . . ?
C28 C29 C30 C25 0.3(4) . . . . ?
C30 C25 C26 C27 2.6(3) . . . . ?
C30 C25 C31 C32 -50.6(3) . . . . ?
C30 C25 C31 C36 125.2(2) . . . . ?
C31 C25 C26 C27 -177.0(2) . . . . ?
C31 C25 C30 C29 177.5(2) . . . . ?
C31 C32 C33 C34 5.5(3) . . . . ?
C31 C32 C33 C38 -176.53(18) . . . . ?
C32 N4 C37 C38 -0.5(2) . . . . ?
C32 N4 C37 C44 175.1(2) . . . . ?
C32 N4 C39 N5 -40.1(3) . . . . ?
C32 N4 C39 N7 139.6(2) . . . . ?
C32 C31 C36 C35 4.4(3) . . . . ?
C32 C33 C34 C35 -0.4(3) . . . . ?
C32 C33 C38 C37 -1.3(2) . . . . ?
C32 C33 C38 C46 -178.8(2) . . . . ?
C33 C34 C35 C36 -2.3(3) . . . . ?
C33 C38 C46 C45 174.6(2) . . . . ?
C34 C33 C38 C37 176.3(2) . . . . ?
C34 C33 C38 C46 -1.1(4) . . . . ?
C34 C35 C36 C31 0.3(3) . . . . ?
C36 C31 C32 N4 175.74(18) . . . . ?
C36 C31 C32 C33 -7.2(3) . . . . ?
C37 N4 C32 C31 177.0(2) . . . . ?
C37 N4 C32 C33 -0.4(2) . . . . ?
C37 N4 C39 N5 121.0(2) . . . . ?
C37 N4 C39 N7 -59.3(3) . . . . ?
C37 C38 C46 C45 -2.6(3) . . . . ?
C38 C33 C34 C35 -177.8(2) . . . . ?
C38 C37 C44 C7 -1.7(3) . . . . ?
C39 N4 C32 C31 -19.5(3) . . . . ?
C39 N4 C32 C33 163.11(18) . . . . ?
C39 N4 C37 C38 -164.37(18) . . . . ?
C39 N4 C37 C44 11.2(3) . . . . ?
C39 N5 C43 C42 2.6(3) . . . . ?
C39 N7 C41 C42 1.1(4) . . . . ?
C41 N7 C39 N4 -176.4(2) . . . . ?
C41 N7 C39 N5 3.1(4) . . . . ?
C41 C42 C43 N5 0.9(4) . . . . ?
C43 N5 C39 N4 174.66(19) . . . . ?
C43 N5 C39 N7 -4.9(3) . . . . ?
C44 C7 C45 C46 0.4(4) . . . . ?
C44 C7 C47 F1A 0.2(6) . . . . ?
C44 C7 C47 F2A -103.1(4) . . . . ?
C44 C7 C47 F3A 147.5(7) . . . . ?
C44 C7 C47 F4A -170.8(6) . . . . ?
C44 C7 C47 F5A 80.9(4) . . . . ?
C44 C7 C47 F6A -28.0(7) . . . . ?
C44 C37 C38 C33 -174.85(19) . . . . ?
C44 C37 C38 C46 3.1(3) . . . . ?
C45 C7 C44 C37 0.0(3) . . . . ?
C45 C7 C47 F1A 179.9(5) . . . . ?
C45 C7 C47 F2A 76.5(4) . . . . ?
C45 C7 C47 F3A -32.9(7) . . . . ?
C45 C7 C47 F4A 8.9(7) . . . . ?
C45 C7 C47 F5A -99.5(4) . . . . ?
C45 C7 C47 F6A 151.7(6) . . . . ?
C47 C7 C44 C37 179.7(2) . . . . ?
C47 C7 C45 C46 -179.3(2) . . . . ?

_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_mo_CARB2OMe_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2267784'
loop_
_audit_author_name
_audit_author_address
'Shahid Mundrot'
;iiser tirupati
India
;
_audit_update_record             
;
2023-06-06 deposited with the CCDC.	2023-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2.71 H2 N0.35 O0.12'
_chemical_formula_weight         41.34

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   12.1412(11)
_cell_length_b                   12.7990(9)
_cell_length_c                   12.1671(7)
_cell_angle_alpha                90
_cell_angle_beta                 115.924(3)
_cell_angle_gamma                90
_cell_volume                     1700.5(2)
_cell_formula_units_Z            34
_cell_measurement_temperature    149(2)
_cell_measurement_reflns_used    2667
_cell_measurement_theta_min      1.865
_cell_measurement_theta_max      25.351

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_F_000             736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.086
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      149(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Mo
_diffrn_measurement_device_type  Bruker_D8_venture
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6831
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.865
_diffrn_reflns_theta_max         25.551
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measured_fraction_theta_full 0.913
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_Laue_measured_fraction_full 0.913
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_point_group_measured_fraction_full 0.913
_reflns_number_total             3166
_reflns_number_gt                2667
_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-2019/1 (Sheldrick, 2019)'
_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)+(0.0483P)²+0.6936P] 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         3166
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1206
_refine_ls_wR_factor_gt          0.1127
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.80045(13) 0.67915(9) 0.82148(11) 0.0313(3) Uani 1 1 d . . . . .
N002 N 0.68746(14) 0.47486(10) 0.45006(12) 0.0233(3) Uani 1 1 d . . . . .
N003 N 0.76231(14) 0.33848(10) 0.59103(12) 0.0245(3) Uani 1 1 d . . . . .
N004 N 0.80615(15) 0.34681(11) 0.41832(13) 0.0280(3) Uani 1 1 d . . . . .
C005 C 0.67515(16) 0.55051(11) 0.52809(15) 0.0214(3) Uani 1 1 d . . . . .
C006 C 0.91978(17) 0.47797(12) 0.82448(15) 0.0233(4) Uani 1 1 d . . . . .
H006 H 0.866852 0.475179 0.863292 0.028 Uiso 1 1 calc R U . . .
C007 C 0.88054(16) 0.52742(11) 0.71166(14) 0.0214(3) Uani 1 1 d . . . . .
C008 C 0.75604(16) 0.38182(12) 0.48929(14) 0.0218(3) Uani 1 1 d . . . . .
C009 C 0.75741(16) 0.57557(12) 0.64835(15) 0.0220(3) Uani 1 1 d . . . . .
C00A C 0.56746(17) 0.60770(12) 0.46147(15) 0.0232(4) Uani 1 1 d . . . . .
C00B C 0.72003(17) 0.65636(12) 0.70298(15) 0.0245(4) Uani 1 1 d . . . . .
C00C C 0.96154(17) 0.53138(12) 0.65798(15) 0.0238(4) Uani 1 1 d . . . . .
H00C H 0.937697 0.566393 0.582145 0.029 Uiso 1 1 calc R U . . .
C00D C 0.51339(17) 0.56796(12) 0.33741(15) 0.0242(4) Uani 1 1 d . . . . .
C00E C 1.03481(17) 0.43283(12) 0.88090(15) 0.0267(4) Uani 1 1 d . . . . .
H00E H 1.059769 0.399786 0.958023 0.032 Uiso 1 1 calc R U . . .
C00F C 0.61094(18) 0.71199(13) 0.63899(16) 0.0276(4) Uani 1 1 d . . . . .
H00F H 0.588262 0.765656 0.679054 0.033 Uiso 1 1 calc R U . . .
C00G C 0.59005(17) 0.48741(12) 0.33263(15) 0.0241(4) Uani 1 1 d . . . . .
C00H C 0.87502(19) 0.26184(13) 0.45948(16) 0.0309(4) Uani 1 1 d . . . . .
H00H H 0.913345 0.233860 0.412587 0.037 Uiso 1 1 calc R U . . .
C00I C 1.07640(18) 0.48484(13) 0.71397(16) 0.0287(4) Uani 1 1 d . . . . .
H00I H 1.129518 0.486910 0.675340 0.034 Uiso 1 1 calc R U . . .
C00J C 0.83284(19) 0.25342(12) 0.62897(15) 0.0286(4) Uani 1 1 d . . . . .
H00J H 0.841126 0.220196 0.702001 0.034 Uiso 1 1 calc R U . . .
C00K C 0.53648(17) 0.68920(12) 0.51834(16) 0.0264(4) Uani 1 1 d . . . . .
H00K H 0.464362 0.728924 0.474176 0.032 Uiso 1 1 calc R U . . .
C00L C 1.11394(18) 0.43513(13) 0.82665(16) 0.0290(4) Uani 1 1 d . . . . .
H00L H 1.192439 0.403412 0.865438 0.035 Uiso 1 1 calc R U . . .
C00M C 0.40940(18) 0.59539(13) 0.23206(16) 0.0291(4) Uani 1 1 d . . . . .
H00M H 0.357244 0.649921 0.234106 0.035 Uiso 1 1 calc R U . . .
C00N C 0.89372(19) 0.21202(13) 0.56729(16) 0.0325(4) Uani 1 1 d . . . . .
H00N H 0.945579 0.152766 0.596642 0.039 Uiso 1 1 calc R U . . .
C00O C 0.56419(18) 0.43297(14) 0.22519(15) 0.0296(4) Uani 1 1 d . . . . .
H00O H 0.615852 0.378238 0.222591 0.036 Uiso 1 1 calc R U . . .
C00P C 0.7640(2) 0.75672(14) 0.88303(18) 0.0347(4) Uani 1 1 d . . . . .
H00A H 0.826211 0.762634 0.967867 0.052 Uiso 1 1 calc R U . . .
H00B H 0.685497 0.736737 0.881784 0.052 Uiso 1 1 calc R U . . .
H00D H 0.755070 0.824100 0.841737 0.052 Uiso 1 1 calc R U . . .
C00Q C 0.38336(19) 0.54234(15) 0.12500(16) 0.0329(4) Uani 1 1 d . . . . .
H00Q H 0.312893 0.560582 0.052687 0.039 Uiso 1 1 calc R U . . .
C00R C 0.4600(2) 0.46174(15) 0.12194(17) 0.0339(4) Uani 1 1 d . . . . .
H00R H 0.440057 0.425847 0.047293 0.041 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
O001 C00B 1.373(2) . ?
O001 C00P 1.426(2) . ?
N002 C005 1.409(2) . ?
N002 C00G 1.410(2) . ?
N002 C008 1.411(2) . ?
N003 C008 1.328(2) . ?
N003 C00J 1.336(2) . ?
N004 C00H 1.329(2) . ?
N004 C008 1.333(2) . ?
C005 C009 1.401(2) . ?
C005 C00A 1.406(2) . ?
C006 C00E 1.385(3) . ?
C006 C007 1.393(2) . ?
C007 C00C 1.399(2) . ?
C007 C009 1.484(2) . ?
C009 C00B 1.407(2) . ?
C00A C00K 1.391(2) . ?
C00A C00D 1.450(2) . ?
C00B C00F 1.402(3) . ?
C00C C00I 1.390(3) . ?
C00D C00M 1.395(2) . ?
C00D C00G 1.407(2) . ?
C00E C00L 1.384(3) . ?
C00F C00K 1.377(2) . ?
C00G C00O 1.391(2) . ?
C00H C00N 1.385(3) . ?
C00I C00L 1.395(2) . ?
C00J C00N 1.369(3) . ?
C00M C00Q 1.378(3) . ?
C00O C00R 1.387(3) . ?
C00Q C00R 1.400(3) . ?

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 O001 C00P 117.24(15) . . ?
C005 N002 C00G 108.38(13) . . ?
C005 N002 C008 124.94(14) . . ?
C00G N002 C008 123.25(13) . . ?
C008 N003 C00J 115.42(15) . . ?
C00H N004 C008 114.91(14) . . ?
C009 C005 C00A 122.80(14) . . ?
C009 C005 N002 128.58(15) . . ?
C00A C005 N002 108.38(14) . . ?
C00E C006 C007 120.96(16) . . ?
C006 C007 C00C 117.97(16) . . ?
C006 C007 C009 122.23(15) . . ?
C00C C007 C009 119.79(14) . . ?
N003 C008 N004 127.38(15) . . ?
N003 C008 N002 116.92(14) . . ?
N004 C008 N002 115.70(14) . . ?
C005 C009 C00B 115.56(15) . . ?
C005 C009 C007 122.93(14) . . ?
C00B C009 C007 121.31(15) . . ?
C00K C00A C005 119.28(15) . . ?
C00K C00A C00D 133.08(16) . . ?
C005 C00A C00D 107.54(14) . . ?
O001 C00B C00F 122.72(15) . . ?
O001 C00B C009 115.08(15) . . ?
C00F C00B C009 122.16(15) . . ?
C00I C00C C007 120.99(15) . . ?
C00M C00D C00G 119.73(16) . . ?
C00M C00D C00A 133.19(16) . . ?
C00G C00D C00A 107.07(15) . . ?
C00L C00E C006 120.99(15) . . ?
C00K C00F C00B 120.32(15) . . ?
C00O C00G C00D 121.63(17) . . ?
C00O C00G N002 129.79(16) . . ?
C00D C00G N002 108.57(14) . . ?
N004 C00H C00N 123.31(16) . . ?
C00C C00I C00L 120.25(16) . . ?
N003 C00J C00N 122.95(15) . . ?
C00F C00K C00A 119.65(16) . . ?
C00E C00L C00I 118.81(17) . . ?
C00Q C00M C00D 119.09(17) . . ?
C00J C00N C00H 115.88(16) . . ?
C00R C00O C00G 117.38(17) . . ?
C00M C00Q C00R 120.51(18) . . ?
C00O C00R C00Q 121.66(17) . . ?

_refine_diff_density_max         0.168
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_mo_gp_sm_212_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2292863'
loop_
_audit_author_name
_audit_author_address
'maria francis'
;iiser tirupati
India
;
_audit_update_record             
;
2023-09-05 deposited with the CCDC.	2023-12-18 downloaded from the CCDC.
;
_audit_creation_date             2023-08-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H17 N3 O2'
_chemical_formula_sum            'C24 H17 N3 O2'
_chemical_formula_weight         379.40
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.7425(10)
_cell_length_b                   13.5862(11)
_cell_length_c                   10.3411(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.302(2)
_cell_angle_gamma                90
_cell_volume                     1775.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5318
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.55
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.7368
_exptl_absorpt_correction_T_min  0.7016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0966 before and 0.0769 after correction.
The Ratio of minimum to maximum transmission is 0.9522.
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    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             792
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2.00 1.00 0.00 0.0270
-2.00 -1.00 0.00 0.0240
-2.00 -1.00 -1.00 0.0230
1.00 0.00 0.00 0.0180
-1.00 0.00 0.00 0.0300
2.00 -1.00 -1.00 0.0100
2.00 -1.00 1.00 0.0450
2.00 -2.00 1.00 0.0400
-2.00 2.00 -1.00 0.0340
1.00 -1.00 0.00 0.0120
-1.00 1.00 0.00 0.0380
-1.00 -2.00 2.00 0.0590
-4.00 3.00 1.00 0.0350
-2.00 -5.00 -2.00 0.0080
2.00 5.00 2.00 0.0650

_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.051
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            42328
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.081
_diffrn_reflns_theta_max         25.081
_diffrn_reflns_theta_min         2.201
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_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                2421
_reflns_number_total             3158
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3158
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.057
_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)+(0.0292P)²+0.9354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0908
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
O1 O 0.14127(10) 0.49096(9) 0.36799(12) 0.0309(3) Uani 1 1 d . . . . .
O2 O 0.58113(9) 0.31048(8) 0.56486(11) 0.0262(3) Uani 1 1 d . . . . .
N1 N 0.36689(11) 0.47669(10) 0.24613(13) 0.0218(3) Uani 1 1 d . . . . .
N2 N 0.28931(12) 0.58153(11) 0.08329(14) 0.0279(3) Uani 1 1 d . . . . .
N3 N 0.21463(11) 0.42387(11) 0.11794(14) 0.0264(3) Uani 1 1 d . . . . .
C1 C 0.07397(13) 0.32980(12) 0.33288(16) 0.0234(4) Uani 1 1 d . . . . .
C2 C 0.08962(14) 0.24365(13) 0.26491(16) 0.0267(4) Uani 1 1 d . . . . .
H2 H 0.157777 0.228607 0.242272 0.032 Uiso 1 1 calc R U . . .
C3 C 0.00598(14) 0.17986(13) 0.23026(17) 0.0285(4) Uani 1 1 d . . . . .
H3 H 0.016370 0.122162 0.181573 0.034 Uiso 1 1 calc R U . . .
C4 C -0.09263(14) 0.19998(13) 0.26639(17) 0.0303(4) Uani 1 1 d . . . . .
H4 H -0.149793 0.155894 0.243133 0.036 Uiso 1 1 calc R U . . .
C5 C -0.10796(14) 0.28461(13) 0.33664(17) 0.0298(4) Uani 1 1 d . . . . .
H5 H -0.175313 0.297609 0.363135 0.036 Uiso 1 1 calc R U . . .
C6 C -0.02583(14) 0.35004(13) 0.36824(17) 0.0269(4) Uani 1 1 d . . . . .
H6 H -0.037289 0.408866 0.414079 0.032 Uiso 1 1 calc R U . . .
C7 C 0.16091(13) 0.40278(12) 0.36201(16) 0.0235(4) Uani 1 1 d . . . . .
C8 C 0.27110(13) 0.36591(12) 0.39234(16) 0.0220(4) Uani 1 1 d . . . . .
C9 C 0.36018(13) 0.40872(12) 0.34766(15) 0.0209(4) Uani 1 1 d . . . . .
C10 C 0.46260(13) 0.38921(12) 0.40799(15) 0.0208(4) Uani 1 1 d . . . . .
C11 C 0.47873(13) 0.32207(12) 0.51154(16) 0.0223(4) Uani 1 1 d . . . . .
C12 C 0.39273(13) 0.27342(12) 0.55056(16) 0.0238(4) Uani 1 1 d . . . . .
H12 H 0.402616 0.224886 0.617126 0.029 Uiso 1 1 calc R U . . .
C13 C 0.29126(14) 0.29650(12) 0.49097(16) 0.0237(4) Uani 1 1 d . . . . .
H13 H 0.232891 0.262969 0.519371 0.028 Uiso 1 1 calc R U . . .
C14 C 0.47478(13) 0.50069(12) 0.24458(16) 0.0223(4) Uani 1 1 d . . . . .
C15 C 0.53525(13) 0.44867(12) 0.34509(15) 0.0212(4) Uani 1 1 d . . . . .
C16 C 0.28610(13) 0.49530(12) 0.14385(16) 0.0226(4) Uani 1 1 d . . . . .
C17 C 0.21199(15) 0.59554(14) -0.01531(18) 0.0317(4) Uani 1 1 d . . . . .
H17 H 0.211607 0.655135 -0.063429 0.038 Uiso 1 1 calc R U . . .
C18 C 0.13314(14) 0.52814(15) -0.05047(17) 0.0322(4) Uani 1 1 d . . . . .
H18 H 0.078514 0.540136 -0.120124 0.039 Uiso 1 1 calc R U . . .
C19 C 0.13759(14) 0.44221(14) 0.02074(17) 0.0297(4) Uani 1 1 d . . . . .
H19 H 0.083878 0.394206 -0.000029 0.036 Uiso 1 1 calc R U . . .
C20 C 0.59988(14) 0.24200(13) 0.67058(17) 0.0288(4) Uani 1 1 d . . . . .
H20A H 0.674879 0.243570 0.706261 0.043 Uiso 1 1 calc R U . . .
H20B H 0.580885 0.175558 0.638940 0.043 Uiso 1 1 calc R U . . .
H20C H 0.556688 0.260026 0.738876 0.043 Uiso 1 1 calc R U . . .
C21 C 0.52222(14) 0.56101(12) 0.16037(16) 0.0247(4) Uani 1 1 d . . . . .
H21 H 0.481325 0.595270 0.091388 0.030 Uiso 1 1 calc R U . . .
C22 C 0.63173(14) 0.56933(13) 0.18084(17) 0.0267(4) Uani 1 1 d . . . . .
H22 H 0.666324 0.609603 0.124197 0.032 Uiso 1 1 calc R U . . .
C23 C 0.69213(14) 0.51978(13) 0.28288(16) 0.0257(4) Uani 1 1 d . . . . .
H23 H 0.766795 0.527787 0.295285 0.031 Uiso 1 1 calc R U . . .
C24 C 0.64499(13) 0.45955(12) 0.36565(16) 0.0237(4) Uani 1 1 d . . . . .
H24 H 0.686206 0.426151 0.435171 0.028 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
O1 C7 1.227(2) . ?
O2 C11 1.360(2) . ?
O2 C20 1.432(2) . ?
N1 C9 1.409(2) . ?
N1 C14 1.415(2) . ?
N1 C16 1.402(2) . ?
N2 C16 1.331(2) . ?
N2 C17 1.338(2) . ?
N3 C16 1.335(2) . ?
N3 C19 1.336(2) . ?
C1 C2 1.393(2) . ?
C1 C6 1.394(2) . ?
C1 C7 1.489(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.486(2) . ?
C8 C9 1.405(2) . ?
C8 C13 1.389(2) . ?
C9 C10 1.398(2) . ?
C10 C11 1.402(2) . ?
C10 C15 1.444(2) . ?
C11 C12 1.383(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.404(2) . ?
C14 C21 1.389(2) . ?
C15 C24 1.395(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.374(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(3) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.389(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(2) . ?
C24 H24 0.9500 . ?

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
C11 O2 C20 116.30(13) . . ?
C9 N1 C14 108.09(13) . . ?
C16 N1 C9 124.90(14) . . ?
C16 N1 C14 124.83(14) . . ?
C16 N2 C17 114.83(16) . . ?
C16 N3 C19 115.65(15) . . ?
C2 C1 C6 119.47(16) . . ?
C2 C1 C7 120.75(15) . . ?
C6 C1 C7 119.71(15) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.11(17) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.15(17) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.90(17) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.32(17) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.02(17) . . ?
C5 C6 H6 120.0 . . ?
O1 C7 C1 120.61(16) . . ?
O1 C7 C8 120.78(15) . . ?
C8 C7 C1 118.49(14) . . ?
C9 C8 C7 124.90(15) . . ?
C13 C8 C7 117.74(15) . . ?
C13 C8 C9 116.16(15) . . ?
C8 C9 N1 130.13(15) . . ?
C10 C9 N1 108.37(14) . . ?
C10 C9 C8 121.47(15) . . ?
C9 C10 C11 120.14(15) . . ?
C9 C10 C15 107.96(14) . . ?
C11 C10 C15 131.90(16) . . ?
O2 C11 C10 115.16(14) . . ?
O2 C11 C12 125.56(15) . . ?
C12 C11 C10 119.28(15) . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.20(16) . . ?
C13 C12 H12 120.4 . . ?
C8 C13 C12 123.46(16) . . ?
C8 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C15 C14 N1 108.56(14) . . ?
C21 C14 N1 130.09(15) . . ?
C21 C14 C15 121.32(15) . . ?
C14 C15 C10 106.99(14) . . ?
C24 C15 C10 132.69(16) . . ?
C24 C15 C14 120.31(15) . . ?
N2 C16 N1 116.75(15) . . ?
N2 C16 N3 127.33(16) . . ?
N3 C16 N1 115.92(14) . . ?
N2 C17 H17 118.3 . . ?
N2 C17 C18 123.34(17) . . ?
C18 C17 H17 118.3 . . ?
C17 C18 H18 121.8 . . ?
C17 C18 C19 116.39(16) . . ?
C19 C18 H18 121.8 . . ?
N3 C19 C18 122.44(18) . . ?
N3 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C21 H21 121.3 . . ?
C14 C21 C22 117.47(16) . . ?
C22 C21 H21 121.3 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.47(16) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 120.94(16) . . ?
C24 C23 H23 119.5 . . ?
C15 C24 H24 120.8 . . ?
C23 C24 C15 118.45(16) . . ?
C23 C24 H24 120.8 . . ?

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
O1 C7 C8 C9 -44.6(2) . . . . ?
O1 C7 C8 C13 122.41(18) . . . . ?
O2 C11 C12 C13 176.77(15) . . . . ?
N1 C9 C10 C11 -178.87(14) . . . . ?
N1 C9 C10 C15 1.67(18) . . . . ?
N1 C14 C15 C10 1.43(18) . . . . ?
N1 C14 C15 C24 -179.63(14) . . . . ?
N1 C14 C21 C22 -178.56(16) . . . . ?
N2 C17 C18 C19 -0.9(3) . . . . ?
C1 C2 C3 C4 -1.9(3) . . . . ?
C1 C7 C8 C9 139.47(16) . . . . ?
C1 C7 C8 C13 -53.6(2) . . . . ?
C2 C1 C6 C5 0.4(3) . . . . ?
C2 C1 C7 O1 148.24(17) . . . . ?
C2 C1 C7 C8 -35.8(2) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 C6 1.4(3) . . . . ?
C4 C5 C6 C1 -1.9(3) . . . . ?
C6 C1 C2 C3 1.5(2) . . . . ?
C6 C1 C7 O1 -28.5(2) . . . . ?
C6 C1 C7 C8 147.42(16) . . . . ?
C7 C1 C2 C3 -175.33(16) . . . . ?
C7 C1 C6 C5 177.27(15) . . . . ?
C7 C8 C9 N1 -16.3(3) . . . . ?
C7 C8 C9 C10 161.25(15) . . . . ?
C7 C8 C13 C12 -164.00(15) . . . . ?
C8 C9 C10 C11 3.1(2) . . . . ?
C8 C9 C10 C15 -176.37(15) . . . . ?
C9 N1 C14 C15 -0.42(18) . . . . ?
C9 N1 C14 C21 177.24(16) . . . . ?
C9 N1 C16 N2 157.79(15) . . . . ?
C9 N1 C16 N3 -22.5(2) . . . . ?
C9 C8 C13 C12 4.1(2) . . . . ?
C9 C10 C11 O2 -178.52(14) . . . . ?
C9 C10 C11 C12 1.9(2) . . . . ?
C9 C10 C15 C14 -1.92(18) . . . . ?
C9 C10 C15 C24 179.32(17) . . . . ?
C10 C11 C12 C13 -3.7(2) . . . . ?
C10 C15 C24 C23 176.66(17) . . . . ?
C11 C10 C15 C14 178.71(17) . . . . ?
C11 C10 C15 C24 0.0(3) . . . . ?
C11 C12 C13 C8 0.6(3) . . . . ?
C13 C8 C9 N1 176.52(16) . . . . ?
C13 C8 C9 C10 -5.9(2) . . . . ?
C14 N1 C9 C8 177.02(16) . . . . ?
C14 N1 C9 C10 -0.79(17) . . . . ?
C14 N1 C16 N2 -41.0(2) . . . . ?
C14 N1 C16 N3 138.72(16) . . . . ?
C14 C15 C24 C23 -2.0(2) . . . . ?
C14 C21 C22 C23 -0.6(2) . . . . ?
C15 C10 C11 O2 0.8(3) . . . . ?
C15 C10 C11 C12 -178.81(16) . . . . ?
C15 C14 C21 C22 -1.1(2) . . . . ?
C16 N1 C9 C8 -19.1(3) . . . . ?
C16 N1 C9 C10 163.05(14) . . . . ?
C16 N1 C14 C15 -164.28(15) . . . . ?
C16 N1 C14 C21 13.4(3) . . . . ?
C16 N2 C17 C18 1.7(3) . . . . ?
C16 N3 C19 C18 1.5(2) . . . . ?
C17 N2 C16 N1 178.75(15) . . . . ?
C17 N2 C16 N3 -0.9(3) . . . . ?
C17 C18 C19 N3 -0.8(3) . . . . ?
C19 N3 C16 N1 179.72(14) . . . . ?
C19 N3 C16 N2 -0.6(3) . . . . ?
C20 O2 C11 C10 -179.79(14) . . . . ?
C20 O2 C11 C12 -0.2(2) . . . . ?
C21 C14 C15 C10 -176.48(15) . . . . ?
C21 C14 C15 C24 2.5(2) . . . . ?
C21 C22 C23 C24 1.0(3) . . . . ?
C22 C23 C24 C15 0.3(2) . . . . ?

_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_mo_sk_111_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2267783'
loop_
_audit_author_name
_audit_author_address
'Shahid Mundrot'
;iiser tirupati
India
;
_audit_update_record             
;
2023-06-06 deposited with the CCDC.	2023-12-18 downloaded from the CCDC.
;
_audit_creation_date             2023-04-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H17 N3 O'
_chemical_formula_sum            'C23 H17 N3 O'
_chemical_formula_weight         351.39
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.3575(5)
_cell_length_b                   19.3150(15)
_cell_length_c                   12.3105(9)
_cell_angle_alpha                90
_cell_angle_beta                 97.192(2)
_cell_angle_gamma                90
_cell_volume                     1735.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.99
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6865
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1366 before and 0.0813 after correction.
The Ratio of minimum to maximum transmission is 0.9212.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             736
_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  0.0794
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            95588
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.045
_diffrn_reflns_theta_max         25.045
_diffrn_reflns_theta_min         2.109
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 venture'
_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                2476
_reflns_number_total             3073
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3073
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.020
_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)+(0.0500P)²+0.5015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1008
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_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
O2 O 0.59503(16) 0.46663(6) 0.32947(11) 0.0528(3) Uani 1 1 d . . . . .
N1 N 0.19125(16) 0.64883(6) 0.33489(9) 0.0328(3) Uani 1 1 d . . . . .
N2 N -0.01865(17) 0.73844(6) 0.29983(10) 0.0355(3) Uani 1 1 d . . . . .
N3 N 0.10400(16) 0.70969(6) 0.48294(9) 0.0329(3) Uani 1 1 d . . . . .
C1 C 0.47999(19) 0.74062(8) 0.47761(12) 0.0365(4) Uani 1 1 d . . . . .
C2 C 0.5165(2) 0.76163(10) 0.58622(13) 0.0458(4) Uani 1 1 d . . . . .
H2 H 0.556299 0.728561 0.641213 0.055 Uiso 1 1 calc R U . . .
C3 C 0.4955(2) 0.82995(11) 0.61507(15) 0.0550(5) Uani 1 1 d . . . . .
H3 H 0.519295 0.843385 0.689732 0.066 Uiso 1 1 calc R U . . .
C4 C 0.4403(2) 0.87880(10) 0.53611(16) 0.0542(5) Uani 1 1 d . . . . .
H4 H 0.424785 0.925662 0.556515 0.065 Uiso 1 1 calc R U . . .
C5 C 0.4077(2) 0.85962(9) 0.42751(15) 0.0460(4) Uani 1 1 d . . . . .
H5 H 0.372218 0.893318 0.372729 0.055 Uiso 1 1 calc R U . . .
C6 C 0.4271(2) 0.79077(8) 0.39876(13) 0.0376(4) Uani 1 1 d . . . . .
H6 H 0.403754 0.777643 0.323939 0.045 Uiso 1 1 calc R U . . .
C7 C 0.5007(2) 0.66714(8) 0.44711(12) 0.0370(4) Uani 1 1 d . . . . .
C8 C 0.3688(2) 0.62912(8) 0.37966(12) 0.0342(3) Uani 1 1 d . . . . .
C9 C 0.4031(2) 0.56260(8) 0.34028(12) 0.0373(4) Uani 1 1 d . . . . .
C10 C 0.5717(2) 0.53061(8) 0.37318(14) 0.0425(4) Uani 1 1 d . . . . .
C11 C 0.6991(2) 0.56488(9) 0.44488(14) 0.0481(4) Uani 1 1 d . . . . .
H11 H 0.812103 0.543085 0.470602 0.058 Uiso 1 1 calc R U . . .
C12 C 0.6629(2) 0.63165(9) 0.48001(14) 0.0442(4) Uani 1 1 d . . . . .
H12 H 0.754154 0.654116 0.529119 0.053 Uiso 1 1 calc R U . . .
C13 C 0.1152(2) 0.59541(7) 0.26592(12) 0.0340(3) Uani 1 1 d . . . . .
C14 C 0.2433(2) 0.54135(8) 0.26765(12) 0.0374(4) Uani 1 1 d . . . . .
C15 C 0.08611(19) 0.70205(7) 0.37493(11) 0.0302(3) Uani 1 1 d . . . . .
C16 C -0.1134(2) 0.78955(8) 0.33973(13) 0.0371(4) Uani 1 1 d . . . . .
H16 H -0.193232 0.816568 0.289951 0.044 Uiso 1 1 calc R U . . .
C17 C -0.1007(2) 0.80476(8) 0.44944(12) 0.0358(4) Uani 1 1 d . . . . .
H17 H -0.165928 0.842324 0.475911 0.043 Uiso 1 1 calc R U . . .
C18 C 0.0115(2) 0.76281(8) 0.51907(12) 0.0344(3) Uani 1 1 d . . . . .
H18 H 0.023645 0.771912 0.595469 0.041 Uiso 1 1 calc R U . . .
C19 C 0.7620(3) 0.43098(10) 0.36758(16) 0.0623(6) Uani 1 1 d . . . . .
H19A H 0.757412 0.383982 0.337359 0.093 Uiso 1 1 calc R U . . .
H19B H 0.776625 0.428620 0.447720 0.093 Uiso 1 1 calc R U . . .
H19C H 0.865859 0.455980 0.343686 0.093 Uiso 1 1 calc R U . . .
C20 C -0.0560(2) 0.59149(8) 0.20561(12) 0.0389(4) Uani 1 1 d . . . . .
H20 H -0.142370 0.627981 0.206701 0.047 Uiso 1 1 calc R U . . .
C21 C -0.0972(2) 0.53260(8) 0.14367(13) 0.0441(4) Uani 1 1 d . . . . .
H21 H -0.213498 0.528755 0.100905 0.053 Uiso 1 1 calc R U . . .
C22 C 0.0284(3) 0.47879(9) 0.14270(14) 0.0476(4) Uani 1 1 d . . . . .
H22 H -0.003324 0.438987 0.099077 0.057 Uiso 1 1 calc R U . . .
C23 C 0.1979(2) 0.48237(8) 0.20392(14) 0.0451(4) Uani 1 1 d . . . . .
H23 H 0.282737 0.445371 0.202987 0.054 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
O2 C10 1.367(2) . ?
O2 C19 1.435(2) . ?
N1 C8 1.4051(19) . ?
N1 C13 1.4071(19) . ?
N1 C15 1.4118(18) . ?
N2 C15 1.3283(19) . ?
N2 C16 1.3372(19) . ?
N3 C15 1.3279(18) . ?
N3 C18 1.3378(19) . ?
C1 C2 1.391(2) . ?
C1 C6 1.392(2) . ?
C1 C7 1.481(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.403(2) . ?
C7 C12 1.392(2) . ?
C8 C9 1.407(2) . ?
C9 C10 1.399(2) . ?
C9 C14 1.445(2) . ?
C10 C11 1.375(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.405(2) . ?
C13 C20 1.382(2) . ?
C14 C23 1.400(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.374(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(2) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.382(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(3) . ?
C23 H23 0.9500 . ?

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 O2 C19 116.73(15) . . ?
C8 N1 C13 108.53(12) . . ?
C8 N1 C15 125.69(12) . . ?
C13 N1 C15 123.41(12) . . ?
C15 N2 C16 114.77(12) . . ?
C15 N3 C18 115.30(12) . . ?
C2 C1 C6 118.08(15) . . ?
C2 C1 C7 120.66(15) . . ?
C6 C1 C7 121.25(13) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.80(17) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.36(17) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.98(17) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.58(17) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.17(15) . . ?
C5 C6 H6 119.4 . . ?
C8 C7 C1 124.48(13) . . ?
C12 C7 C1 120.65(15) . . ?
C12 C7 C8 114.77(15) . . ?
N1 C8 C9 108.09(13) . . ?
C7 C8 N1 129.08(14) . . ?
C7 C8 C9 122.75(14) . . ?
C8 C9 C14 107.78(13) . . ?
C10 C9 C8 119.62(15) . . ?
C10 C9 C14 132.59(15) . . ?
O2 C10 C9 115.83(15) . . ?
O2 C10 C11 125.36(15) . . ?
C11 C10 C9 118.81(15) . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.16(15) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 123.67(16) . . ?
C7 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
C14 C13 N1 108.68(13) . . ?
C20 C13 N1 129.15(13) . . ?
C20 C13 C14 122.15(14) . . ?
C13 C14 C9 106.90(13) . . ?
C23 C14 C9 134.19(15) . . ?
C23 C14 C13 118.91(15) . . ?
N2 C15 N1 115.96(12) . . ?
N3 C15 N1 116.14(12) . . ?
N3 C15 N2 127.90(13) . . ?
N2 C16 H16 118.5 . . ?
N2 C16 C17 122.98(14) . . ?
C17 C16 H16 118.5 . . ?
C16 C17 H17 121.7 . . ?
C16 C17 C18 116.63(14) . . ?
C18 C17 H17 121.7 . . ?
N3 C18 C17 122.32(13) . . ?
N3 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
O2 C19 H19A 109.5 . . ?
O2 C19 H19B 109.5 . . ?
O2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C20 H20 121.2 . . ?
C21 C20 C13 117.61(15) . . ?
C21 C20 H20 121.2 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.32(16) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 120.99(16) . . ?
C23 C22 H22 119.5 . . ?
C14 C23 H23 120.5 . . ?
C22 C23 C14 118.99(15) . . ?
C22 C23 H23 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C10 C11 C12 176.91(14) . . . . ?
N1 C8 C9 C10 -179.73(13) . . . . ?
N1 C8 C9 C14 1.06(15) . . . . ?
N1 C13 C14 C9 0.01(15) . . . . ?
N1 C13 C14 C23 -179.53(13) . . . . ?
N1 C13 C20 C21 179.93(14) . . . . ?
N2 C16 C17 C18 -2.2(2) . . . . ?
C1 C2 C3 C4 -0.9(2) . . . . ?
C1 C7 C8 N1 -5.2(2) . . . . ?
C1 C7 C8 C9 171.01(13) . . . . ?
C1 C7 C12 C11 -173.05(14) . . . . ?
C2 C1 C6 C5 -1.2(2) . . . . ?
C2 C1 C7 C8 131.39(16) . . . . ?
C2 C1 C7 C12 -52.4(2) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C3 C4 C5 C6 1.4(2) . . . . ?
C4 C5 C6 C1 -0.4(2) . . . . ?
C6 C1 C2 C3 1.8(2) . . . . ?
C6 C1 C7 C8 -49.8(2) . . . . ?
C6 C1 C7 C12 126.35(16) . . . . ?
C7 C1 C2 C3 -179.34(14) . . . . ?
C7 C1 C6 C5 180.00(14) . . . . ?
C7 C8 C9 C10 3.3(2) . . . . ?
C7 C8 C9 C14 -175.87(13) . . . . ?
C8 N1 C13 C14 0.65(15) . . . . ?
C8 N1 C13 C20 179.28(14) . . . . ?
C8 N1 C15 N2 144.01(14) . . . . ?
C8 N1 C15 N3 -35.94(19) . . . . ?
C8 C7 C12 C11 3.5(2) . . . . ?
C8 C9 C10 O2 -178.78(12) . . . . ?
C8 C9 C10 C11 0.9(2) . . . . ?
C8 C9 C14 C13 -0.66(16) . . . . ?
C8 C9 C14 C23 178.77(16) . . . . ?
C9 C10 C11 C12 -2.8(2) . . . . ?
C9 C14 C23 C22 179.82(16) . . . . ?
C10 C9 C14 C13 -179.73(15) . . . . ?
C10 C9 C14 C23 -0.3(3) . . . . ?
C10 C11 C12 C7 0.5(2) . . . . ?
C12 C7 C8 N1 178.40(14) . . . . ?
C12 C7 C8 C9 -5.4(2) . . . . ?
C13 N1 C8 C7 175.61(14) . . . . ?
C13 N1 C8 C9 -1.06(15) . . . . ?
C13 N1 C15 N2 -55.48(18) . . . . ?
C13 N1 C15 N3 124.57(14) . . . . ?
C13 C14 C23 C22 -0.8(2) . . . . ?
C13 C20 C21 C22 0.6(2) . . . . ?
C14 C9 C10 O2 0.2(2) . . . . ?
C14 C9 C10 C11 179.92(15) . . . . ?
C14 C13 C20 C21 -1.6(2) . . . . ?
C15 N1 C8 C7 -21.5(2) . . . . ?
C15 N1 C8 C9 161.86(12) . . . . ?
C15 N1 C13 C14 -162.75(12) . . . . ?
C15 N1 C13 C20 15.9(2) . . . . ?
C15 N2 C16 C17 1.6(2) . . . . ?
C15 N3 C18 C17 2.7(2) . . . . ?
C16 N2 C15 N1 -178.48(12) . . . . ?
C16 N2 C15 N3 1.5(2) . . . . ?
C16 C17 C18 N3 -0.1(2) . . . . ?
C18 N3 C15 N1 176.35(12) . . . . ?
C18 N3 C15 N2 -3.6(2) . . . . ?
C19 O2 C10 C9 -176.04(14) . . . . ?
C19 O2 C10 C11 4.3(2) . . . . ?
C20 C13 C14 C9 -178.73(13) . . . . ?
C20 C13 C14 C23 1.7(2) . . . . ?
C20 C21 C22 C23 0.3(2) . . . . ?
C21 C22 C23 C14 -0.2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
