# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_3ea
_database_code_depnum_ccdc_archive 'CCDC 2293909'
loop_
_audit_author_name
_audit_author_address
'Ramana Babau'
;IIT Hyderabad
India
;
_audit_update_record             
;
2023-09-08 deposited with the CCDC.	2023-10-25 downloaded from the CCDC.
;
_audit_creation_date             2023-09-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
loop_
_audit_author_email
gvsatya@chy.iith.ac.in
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H22 N2 O4'
_chemical_formula_sum            'C26 H22 N2 O4'
_chemical_formula_weight         426.45
_chemical_absolute_configuration ad
_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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   13.0990(9)
_cell_length_b                   16.0302(11)
_cell_length_c                   10.1789(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.324(2)
_cell_angle_gamma                90
_cell_volume                     2137.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.940
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1128 before and 0.0590 after correction.
The Ratio of minimum to maximum transmission is 0.8740.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_preparation       'In DCM and hexane'
_exptl_crystal_recrystallization_method DCM/Hexane
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21424
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.292
_diffrn_reflns_theta_min         2.541
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                4010
_reflns_number_total             4684
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.122
_refine_diff_density_min         -0.148
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4684
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.065
_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)+(0.0461P)²+0.2303P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0912
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C24(H24a,H24b)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C11(H11), C15(H15), C16(H16), C17(H17),
 C18(H18), C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C25(H25a,H25b,H25c), C26(H26a,H26b,H26c)
;
_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 0.69166(16) 0.65050(13) 0.7600(2) 0.0686(5) Uani 1 1 d . . . . .
N2 N 0.39313(15) 0.35533(12) 0.38987(18) 0.0458(4) Uani 1 1 d . . . . .
O3 O 0.67509(17) 0.37446(13) 0.6626(3) 0.0863(7) Uani 1 1 d . . . . .
O4 O 0.56284(14) 0.27280(11) 0.69927(17) 0.0551(4) Uani 1 1 d . . . . .
O5 O 0.40543(15) 0.74386(11) 0.52109(19) 0.0614(5) Uani 1 1 d . . . . .
N1 N 0.45960(15) 0.31644(11) 0.47076(19) 0.0454(4) Uani 1 1 d . . . . .
C1 C 0.4678(3) 0.05622(18) 0.4483(3) 0.0822(10) Uani 1 1 d . . . . .
H1 H 0.469003 -0.001651 0.441899 0.099 Uiso 1 1 calc R U . . .
C2 C 0.5563(3) 0.10075(17) 0.4315(3) 0.0714(8) Uani 1 1 d . . . . .
H2 H 0.617099 0.072881 0.414809 0.086 Uiso 1 1 calc R U . . .
C3 C 0.5554(2) 0.18736(15) 0.4393(3) 0.0547(6) Uani 1 1 d . . . . .
H3 H 0.614794 0.218056 0.426913 0.066 Uiso 1 1 calc R U . . .
C4 C 0.4638(2) 0.22664(13) 0.4659(2) 0.0468(5) Uani 1 1 d . . . . .
C5 C 0.52100(18) 0.37076(14) 0.5389(2) 0.0446(5) Uani 1 1 d . . . . .
C6 C 0.49153(17) 0.45065(13) 0.4992(2) 0.0412(5) Uani 1 1 d . . . . .
C7 C 0.51690(17) 0.53546(14) 0.5398(2) 0.0423(5) Uani 1 1 d . . . . .
C8 C 0.59625(19) 0.54975(15) 0.6301(2) 0.0478(5) Uani 1 1 d . . . . .
H8 H 0.636382 0.505616 0.659536 0.057 Uiso 1 1 calc R U . . .
C9 C 0.61439(19) 0.62905(16) 0.6748(2) 0.0511(6) Uani 1 1 d . . . . .
C10 C 0.7519(3) 0.5850(2) 0.8121(3) 0.0761(9) Uani 1 1 d . . . . .
H10A H 0.709539 0.548161 0.862298 0.114 Uiso 1 1 calc R U . . .
H10B H 0.804219 0.607900 0.867871 0.114 Uiso 1 1 calc R U . . .
H10C H 0.782859 0.554616 0.741531 0.114 Uiso 1 1 calc R U . . .
C11 C 0.55130(19) 0.69396(15) 0.6369(2) 0.0516(6) Uani 1 1 d . . . . .
H11 H 0.562270 0.747122 0.670731 0.062 Uiso 1 1 calc R U . . .
C12 C 0.47269(19) 0.68065(15) 0.5499(2) 0.0472(5) Uani 1 1 d . . . . .
C13 C 0.45595(17) 0.60175(14) 0.4895(2) 0.0422(5) Uani 1 1 d . . . . .
C14 C 0.38137(17) 0.58652(15) 0.3821(2) 0.0427(5) Uani 1 1 d . . . . .
C15 C 0.33319(19) 0.65071(15) 0.3093(2) 0.0514(6) Uani 1 1 d . . . . .
H15 H 0.345467 0.706068 0.331746 0.062 Uiso 1 1 calc R U . . .
C16 C 0.2689(2) 0.63304(18) 0.2066(2) 0.0557(6) Uani 1 1 d . . . . .
H16 H 0.238311 0.676720 0.160915 0.067 Uiso 1 1 calc R U . . .
C17 C 0.2483(2) 0.55211(17) 0.1692(2) 0.0547(6) Uani 1 1 d . . . . .
H17 H 0.203765 0.541300 0.099775 0.066 Uiso 1 1 calc R U . . .
C18 C 0.29432(19) 0.48779(17) 0.2355(2) 0.0505(6) Uani 1 1 d . . . . .
H18 H 0.281660 0.433046 0.209915 0.061 Uiso 1 1 calc R U . . .
C19 C 0.36014(17) 0.50366(15) 0.3412(2) 0.0421(5) Uani 1 1 d . . . . .
C20 C 0.41232(16) 0.43643(14) 0.4080(2) 0.0411(5) Uani 1 1 d . . . . .
C21 C 0.3773(3) 0.0965(2) 0.4745(3) 0.0770(9) Uani 1 1 d . . . . .
H21 H 0.317818 0.065861 0.486053 0.092 Uiso 1 1 calc R U . . .
C22 C 0.3749(2) 0.18243(17) 0.4835(3) 0.0591(6) Uani 1 1 d . . . . .
H22 H 0.314081 0.210002 0.501295 0.071 Uiso 1 1 calc R U . . .
C23 C 0.59498(19) 0.34104(15) 0.6388(3) 0.0515(6) Uani 1 1 d . . . . .
C24 C 0.6341(3) 0.2324(2) 0.7888(3) 0.0705(8) Uani 1 1 d . . . . .
H24A H 0.645041 0.266790 0.866035 0.085 Uiso 1 1 calc R U . . .
H24B H 0.699312 0.223829 0.746092 0.085 Uiso 1 1 calc R U . . .
C25 C 0.5889(3) 0.1516(2) 0.8263(4) 0.0889(11) Uani 1 1 d . . . . .
H25A H 0.522567 0.160672 0.863165 0.133 Uiso 1 1 calc R U . . .
H25B H 0.632007 0.124746 0.890119 0.133 Uiso 1 1 calc R U . . .
H25C H 0.582812 0.116737 0.749929 0.133 Uiso 1 1 calc R U . . .
C26 C 0.4047(3) 0.81447(18) 0.6059(3) 0.0744(9) Uani 1 1 d . . . . .
H26A H 0.402670 0.796093 0.695654 0.112 Uiso 1 1 calc R U . . .
H26B H 0.345684 0.848016 0.587279 0.112 Uiso 1 1 calc R U . . .
H26C H 0.465317 0.846909 0.592109 0.112 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 C9 1.373(3) . ?
O1 C10 1.414(4) . ?
N2 N1 1.348(3) . ?
N2 C20 1.337(3) . ?
O3 C23 1.202(3) . ?
O4 C23 1.325(3) . ?
O4 C24 1.453(3) . ?
O5 C12 1.373(3) . ?
O5 C26 1.424(3) . ?
N1 C4 1.441(3) . ?
N1 C5 1.371(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.372(5) . ?
C1 C21 1.378(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.391(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(3) . ?
C4 C22 1.375(4) . ?
C5 C6 1.397(3) . ?
C5 C23 1.479(3) . ?
C6 C7 1.459(3) . ?
C6 C20 1.407(3) . ?
C7 C8 1.402(3) . ?
C7 C13 1.423(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.370(3) . ?
C9 C11 1.382(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.371(3) . ?
C12 C13 1.423(3) . ?
C13 C14 1.482(3) . ?
C14 C15 1.415(3) . ?
C14 C19 1.419(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.369(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.370(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.398(3) . ?
C19 C20 1.444(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(4) . ?
C22 H22 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.476(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

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 O1 C10 117.3(2) . . ?
C20 N2 N1 104.20(18) . . ?
C23 O4 C24 117.0(2) . . ?
C12 O5 C26 117.6(2) . . ?
N2 N1 C4 117.74(19) . . ?
N2 N1 C5 112.99(17) . . ?
C5 N1 C4 129.0(2) . . ?
C2 C1 H1 119.7 . . ?
C2 C1 C21 120.5(3) . . ?
C21 C1 H1 119.7 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.3(3) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.2(3) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 N1 119.6(2) . . ?
C22 C4 N1 118.5(2) . . ?
C22 C4 C3 121.8(2) . . ?
N1 C5 C6 106.0(2) . . ?
N1 C5 C23 121.6(2) . . ?
C6 C5 C23 132.3(2) . . ?
C5 C6 C7 135.3(2) . . ?
C5 C6 C20 104.1(2) . . ?
C20 C6 C7 120.26(19) . . ?
C8 C7 C6 120.3(2) . . ?
C8 C7 C13 121.8(2) . . ?
C13 C7 C6 117.87(19) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.7(2) . . ?
C9 C8 H8 120.1 . . ?
O1 C9 C11 115.2(2) . . ?
C8 C9 O1 124.6(2) . . ?
C8 C9 C11 120.2(2) . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
O1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11 119.7 . . ?
C12 C11 C9 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
O5 C12 C13 117.8(2) . . ?
C11 C12 O5 120.1(2) . . ?
C11 C12 C13 122.1(2) . . ?
C7 C13 C14 120.58(19) . . ?
C12 C13 C7 115.1(2) . . ?
C12 C13 C14 124.36(19) . . ?
C15 C14 C13 123.8(2) . . ?
C15 C14 C19 116.2(2) . . ?
C19 C14 C13 119.87(19) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.4(2) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.6(2) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(2) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C20 118.0(2) . . ?
C18 C19 C14 121.0(2) . . ?
C18 C19 C20 121.0(2) . . ?
N2 C20 C6 112.69(19) . . ?
N2 C20 C19 125.0(2) . . ?
C6 C20 C19 122.3(2) . . ?
C1 C21 H21 120.0 . . ?
C1 C21 C22 120.1(3) . . ?
C22 C21 H21 120.0 . . ?
C4 C22 C21 119.0(3) . . ?
C4 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
O3 C23 O4 123.6(2) . . ?
O3 C23 C5 124.3(2) . . ?
O4 C23 C5 112.1(2) . . ?
O4 C24 H24A 110.3 . . ?
O4 C24 H24B 110.3 . . ?
O4 C24 C25 107.2(3) . . ?
H24A C24 H24B 108.5 . . ?
C25 C24 H24A 110.3 . . ?
C25 C24 H24B 110.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 C26 H26A 109.5 . . ?
O5 C26 H26B 109.5 . . ?
O5 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

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
O1 C9 C11 C12 178.6(2) . . . . ?
N2 N1 C4 C3 123.0(2) . . . . ?
N2 N1 C4 C22 -54.7(3) . . . . ?
N2 N1 C5 C6 0.2(3) . . . . ?
N2 N1 C5 C23 176.3(2) . . . . ?
O5 C12 C13 C7 -169.7(2) . . . . ?
O5 C12 C13 C14 10.2(3) . . . . ?
N1 N2 C20 C6 0.6(2) . . . . ?
N1 N2 C20 C19 179.57(19) . . . . ?
N1 C4 C22 C21 177.7(3) . . . . ?
N1 C5 C6 C7 173.0(2) . . . . ?
N1 C5 C6 C20 0.1(2) . . . . ?
N1 C5 C23 O3 148.4(3) . . . . ?
N1 C5 C23 O4 -31.5(3) . . . . ?
C1 C2 C3 C4 0.8(5) . . . . ?
C1 C21 C22 C4 0.1(5) . . . . ?
C2 C1 C21 C22 0.3(5) . . . . ?
C2 C3 C4 N1 -178.1(2) . . . . ?
C2 C3 C4 C22 -0.5(4) . . . . ?
C3 C4 C22 C21 0.1(4) . . . . ?
C4 N1 C5 C6 173.9(2) . . . . ?
C4 N1 C5 C23 -10.0(4) . . . . ?
C5 N1 C4 C3 -50.5(3) . . . . ?
C5 N1 C4 C22 131.8(3) . . . . ?
C5 C6 C7 C8 8.4(4) . . . . ?
C5 C6 C7 C13 -168.9(2) . . . . ?
C5 C6 C20 N2 -0.4(2) . . . . ?
C5 C6 C20 C19 -179.5(2) . . . . ?
C6 C5 C23 O3 -36.7(5) . . . . ?
C6 C5 C23 O4 143.4(3) . . . . ?
C6 C7 C8 C9 -175.2(2) . . . . ?
C6 C7 C13 C12 169.5(2) . . . . ?
C6 C7 C13 C14 -10.4(3) . . . . ?
C7 C6 C20 N2 -174.64(19) . . . . ?
C7 C6 C20 C19 6.3(3) . . . . ?
C7 C8 C9 O1 -178.0(2) . . . . ?
C7 C8 C9 C11 3.6(4) . . . . ?
C7 C13 C14 C15 -166.9(2) . . . . ?
C7 C13 C14 C19 8.7(3) . . . . ?
C8 C7 C13 C12 -7.8(3) . . . . ?
C8 C7 C13 C14 172.3(2) . . . . ?
C8 C9 C11 C12 -2.9(4) . . . . ?
C9 C11 C12 O5 174.7(2) . . . . ?
C9 C11 C12 C13 -3.6(3) . . . . ?
C10 O1 C9 C8 -4.7(4) . . . . ?
C10 O1 C9 C11 173.7(2) . . . . ?
C11 C12 C13 C7 8.6(3) . . . . ?
C11 C12 C13 C14 -171.5(2) . . . . ?
C12 C13 C14 C15 13.3(3) . . . . ?
C12 C13 C14 C19 -171.2(2) . . . . ?
C13 C7 C8 C9 2.0(3) . . . . ?
C13 C14 C15 C16 176.5(2) . . . . ?
C13 C14 C19 C18 -176.50(19) . . . . ?
C13 C14 C19 C20 0.6(3) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C14 C19 C20 N2 173.0(2) . . . . ?
C14 C19 C20 C6 -8.1(3) . . . . ?
C15 C14 C19 C18 -0.6(3) . . . . ?
C15 C14 C19 C20 176.50(19) . . . . ?
C15 C16 C17 C18 -0.8(4) . . . . ?
C16 C17 C18 C19 1.0(3) . . . . ?
C17 C18 C19 C14 -0.3(3) . . . . ?
C17 C18 C19 C20 -177.3(2) . . . . ?
C18 C19 C20 N2 -9.9(3) . . . . ?
C18 C19 C20 C6 169.0(2) . . . . ?
C19 C14 C15 C16 0.8(3) . . . . ?
C20 N2 N1 C4 -174.97(18) . . . . ?
C20 N2 N1 C5 -0.5(2) . . . . ?
C20 C6 C7 C8 -179.6(2) . . . . ?
C20 C6 C7 C13 3.1(3) . . . . ?
C21 C1 C2 C3 -0.7(5) . . . . ?
C23 O4 C24 C25 -170.6(3) . . . . ?
C23 C5 C6 C7 -2.5(5) . . . . ?
C23 C5 C6 C20 -175.4(2) . . . . ?
C24 O4 C23 O3 -6.7(4) . . . . ?
C24 O4 C23 C5 173.2(2) . . . . ?
C26 O5 C12 C11 -15.0(4) . . . . ?
C26 O5 C12 C13 163.4(2) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted on nylon loop'
_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_gs_rc_512_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2293910'
loop_
_audit_author_name
_audit_author_address
'Ramanu babu'
;IIT Hyderabad
India
;
_audit_update_record             
;
2023-09-08 deposited with the CCDC.	2023-10-25 downloaded from the CCDC.
;
_audit_creation_date             2023-06-30
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H13 Cl N2'
_chemical_formula_sum            'C21 H13 Cl N2'
_chemical_formula_weight         328.78
_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'
Cl Cl 0.1484 0.1585 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.556(4)
_cell_length_b                   4.0074(12)
_cell_length_c                   30.397(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.540(8)
_cell_angle_gamma                90
_cell_volume                     1519.6(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1556
_cell_measurement_temperature    298
_cell_measurement_theta_max      19.11
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1838 before and 0.0968 after correction.
The Ratio of minimum to maximum transmission is 0.6834.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2434
_diffrn_reflns_av_unetI/netI     0.1078
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            33432
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.047
_diffrn_reflns_theta_max         24.047
_diffrn_reflns_theta_min         1.694
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1347
_reflns_number_total             2407
_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 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0091(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.015
_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)+(0.0513P)²+0.2027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1448
_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:
 C1(H1), C2(H2), C3(H3), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C15(H15),
 C16(H16), C17(H17), C18(H18), C21(H21)
;
_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
Cl1 Cl 0.89071(8) 0.7147(3) 0.45205(3) 0.0633(4) Uani 1 1 d . . . . .
N1 N 0.5124(2) 0.1503(7) 0.63920(9) 0.0392(8) Uani 1 1 d . . . . .
N2 N 0.5934(2) 0.2928(7) 0.66653(9) 0.0404(8) Uani 1 1 d . . . . .
C1 C 0.2543(3) -0.3026(10) 0.69119(15) 0.0565(12) Uani 1 1 d . . . . .
H1 H 0.197051 -0.405586 0.702636 0.068 Uiso 1 1 calc R U . . .
C2 C 0.2415(3) -0.1700(11) 0.64918(14) 0.0563(12) Uani 1 1 d . . . . .
H2 H 0.175099 -0.183084 0.632268 0.068 Uiso 1 1 calc R U . . .
C3 C 0.3261(3) -0.0177(10) 0.63181(12) 0.0464(10) Uani 1 1 d . . . . .
H3 H 0.316997 0.072776 0.603461 0.056 Uiso 1 1 calc R U . . .
C4 C 0.4245(3) -0.0019(9) 0.65726(12) 0.0391(10) Uani 1 1 d . . . . .
C5 C 0.6608(3) 0.4099(9) 0.63885(12) 0.0364(9) Uani 1 1 d . . . . .
C6 C 0.7596(3) 0.5875(9) 0.65167(12) 0.0374(10) Uani 1 1 d . . . . .
C7 C 0.7954(3) 0.6612(9) 0.69573(12) 0.0439(10) Uani 1 1 d . . . . .
H7 H 0.754675 0.595222 0.717929 0.053 Uiso 1 1 calc R U . . .
C8 C 0.8897(3) 0.8298(10) 0.70676(13) 0.0509(11) Uani 1 1 d . . . . .
H8 H 0.913298 0.877343 0.736208 0.061 Uiso 1 1 calc R U . . .
C9 C 0.9493(3) 0.9282(10) 0.67342(13) 0.0510(11) Uani 1 1 d . . . . .
H9 H 1.013206 1.043702 0.680578 0.061 Uiso 1 1 calc R U . . .
C10 C 0.8104(3) 0.6147(10) 0.49335(12) 0.0430(10) Uani 1 1 d . . . . .
C11 C 0.7130(3) 0.4580(10) 0.48148(12) 0.0476(11) Uani 1 1 d . . . . .
H11 H 0.689878 0.410802 0.451978 0.057 Uiso 1 1 calc R U . . .
C12 C 0.6510(3) 0.3737(10) 0.51448(12) 0.0442(10) Uani 1 1 d . . . . .
H12 H 0.585314 0.269404 0.506940 0.053 Uiso 1 1 calc R U . . .
C13 C 0.6848(3) 0.4415(9) 0.55899(11) 0.0358(9) Uani 1 1 d . . . . .
C14 C 0.6233(3) 0.3448(9) 0.59452(11) 0.0350(9) Uani 1 1 d . . . . .
C15 C 0.5283(3) 0.1792(9) 0.59609(12) 0.0404(10) Uani 1 1 d . . . . .
H15 H 0.483076 0.101001 0.571941 0.049 Uiso 1 1 calc R U . . .
C16 C 0.3529(3) -0.2814(10) 0.71617(13) 0.0504(11) Uani 1 1 d . . . . .
H16 H 0.361618 -0.366350 0.744828 0.060 Uiso 1 1 calc R U . . .
C17 C 0.4385(3) -0.1358(9) 0.69910(12) 0.0474(11) Uani 1 1 d . . . . .
H17 H 0.505277 -0.128037 0.715769 0.057 Uiso 1 1 calc R U . . .
C18 C 0.9152(3) 0.8570(9) 0.62986(13) 0.0492(11) Uani 1 1 d . . . . .
H18 H 0.956701 0.926135 0.608066 0.059 Uiso 1 1 calc R U . . .
C19 C 0.8199(3) 0.6836(9) 0.61740(12) 0.0378(9) Uani 1 1 d . . . . .
C20 C 0.7837(3) 0.6057(9) 0.57070(11) 0.0361(9) Uani 1 1 d . . . . .
C21 C 0.8447(3) 0.6894(9) 0.53642(12) 0.0437(10) Uani 1 1 d . . . . .
H21 H 0.910017 0.797929 0.543205 0.052 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
Cl1 C10 1.744(3) . ?
N1 N2 1.363(4) . ?
N1 C4 1.424(4) . ?
N1 C15 1.353(4) . ?
N2 C5 1.344(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.376(5) . ?
C1 C16 1.379(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(5) . ?
C4 C17 1.373(5) . ?
C5 C6 1.445(5) . ?
C5 C14 1.401(5) . ?
C6 C7 1.395(5) . ?
C6 C19 1.409(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.372(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(5) . ?
C9 H9 0.9300 . ?
C9 C18 1.374(5) . ?
C10 C11 1.386(5) . ?
C10 C21 1.364(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.379(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.398(5) . ?
C13 C14 1.450(4) . ?
C13 C20 1.414(5) . ?
C14 C15 1.370(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.375(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.398(5) . ?
C19 C20 1.474(5) . ?
C20 C21 1.403(5) . ?
C21 H21 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
N2 N1 C4 120.1(3) . . ?
C15 N1 N2 111.8(3) . . ?
C15 N1 C4 128.1(3) . . ?
C5 N2 N1 104.1(3) . . ?
C2 C1 H1 120.3 . . ?
C2 C1 C16 119.3(4) . . ?
C16 C1 H1 120.3 . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.8(4) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 118.9(4) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 N1 119.1(3) . . ?
C17 C4 N1 120.1(3) . . ?
C17 C4 C3 120.8(3) . . ?
N2 C5 C6 125.9(3) . . ?
N2 C5 C14 111.8(3) . . ?
C14 C5 C6 122.4(3) . . ?
C7 C6 C5 122.4(3) . . ?
C7 C6 C19 120.7(3) . . ?
C19 C6 C5 116.9(3) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.9(4) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.0(4) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 119.6 . . ?
C18 C9 C8 120.8(4) . . ?
C18 C9 H9 119.6 . . ?
C11 C10 Cl1 118.9(3) . . ?
C21 C10 Cl1 119.6(3) . . ?
C21 C10 C11 121.5(3) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.4(4) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.5(3) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C14 122.7(3) . . ?
C12 C13 C20 119.6(3) . . ?
C20 C13 C14 117.6(3) . . ?
C5 C14 C13 121.2(3) . . ?
C15 C14 C5 104.8(3) . . ?
C15 C14 C13 134.0(3) . . ?
N1 C15 C14 107.5(3) . . ?
N1 C15 H15 126.3 . . ?
C14 C15 H15 126.3 . . ?
C1 C16 H16 119.7 . . ?
C17 C16 C1 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
C4 C17 C16 119.5(4) . . ?
C4 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C9 C18 H18 119.1 . . ?
C9 C18 C19 121.8(4) . . ?
C19 C18 H18 119.1 . . ?
C6 C19 C20 121.4(3) . . ?
C18 C19 C6 116.8(3) . . ?
C18 C19 C20 121.8(3) . . ?
C13 C20 C19 120.5(3) . . ?
C21 C20 C13 117.6(3) . . ?
C21 C20 C19 122.0(3) . . ?
C10 C21 C20 121.4(3) . . ?
C10 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 C10 C11 C12 178.7(3) . . . . ?
Cl1 C10 C21 C20 -178.4(3) . . . . ?
N1 N2 C5 C6 179.3(3) . . . . ?
N1 N2 C5 C14 0.3(4) . . . . ?
N1 C4 C17 C16 179.9(3) . . . . ?
N2 N1 C4 C3 153.0(3) . . . . ?
N2 N1 C4 C17 -28.1(5) . . . . ?
N2 N1 C15 C14 0.3(4) . . . . ?
N2 C5 C6 C7 -0.9(6) . . . . ?
N2 C5 C6 C19 178.8(3) . . . . ?
N2 C5 C14 C13 -178.4(3) . . . . ?
N2 C5 C14 C15 -0.1(4) . . . . ?
C1 C2 C3 C4 0.4(6) . . . . ?
C1 C16 C17 C4 1.9(6) . . . . ?
C2 C1 C16 C17 -1.4(6) . . . . ?
C2 C3 C4 N1 179.0(3) . . . . ?
C2 C3 C4 C17 0.2(6) . . . . ?
C3 C4 C17 C16 -1.3(6) . . . . ?
C4 N1 N2 C5 -179.8(3) . . . . ?
C4 N1 C15 C14 179.8(3) . . . . ?
C5 C6 C7 C8 179.9(3) . . . . ?
C5 C6 C19 C18 179.6(3) . . . . ?
C5 C6 C19 C20 -0.1(5) . . . . ?
C5 C14 C15 N1 -0.1(4) . . . . ?
C6 C5 C14 C13 2.6(5) . . . . ?
C6 C5 C14 C15 -179.1(3) . . . . ?
C6 C7 C8 C9 0.3(6) . . . . ?
C6 C19 C20 C13 2.2(5) . . . . ?
C6 C19 C20 C21 -177.7(3) . . . . ?
C7 C6 C19 C18 -0.7(5) . . . . ?
C7 C6 C19 C20 179.6(3) . . . . ?
C7 C8 C9 C18 -0.4(6) . . . . ?
C8 C9 C18 C19 -0.1(6) . . . . ?
C9 C18 C19 C6 0.6(5) . . . . ?
C9 C18 C19 C20 -179.7(3) . . . . ?
C10 C11 C12 C13 -0.3(6) . . . . ?
C11 C10 C21 C20 1.1(6) . . . . ?
C11 C12 C13 C14 -177.6(3) . . . . ?
C11 C12 C13 C20 1.2(5) . . . . ?
C12 C13 C14 C5 178.5(3) . . . . ?
C12 C13 C14 C15 0.8(6) . . . . ?
C12 C13 C20 C19 179.1(3) . . . . ?
C12 C13 C20 C21 -0.9(5) . . . . ?
C13 C14 C15 N1 177.8(4) . . . . ?
C13 C20 C21 C10 -0.2(5) . . . . ?
C14 C5 C6 C7 178.0(3) . . . . ?
C14 C5 C6 C19 -2.3(5) . . . . ?
C14 C13 C20 C19 -2.0(5) . . . . ?
C14 C13 C20 C21 177.9(3) . . . . ?
C15 N1 N2 C5 -0.4(4) . . . . ?
C15 N1 C4 C3 -26.4(6) . . . . ?
C15 N1 C4 C17 152.5(4) . . . . ?
C16 C1 C2 C3 0.2(6) . . . . ?
C18 C19 C20 C13 -177.5(3) . . . . ?
C18 C19 C20 C21 2.6(5) . . . . ?
C19 C6 C7 C8 0.2(5) . . . . ?
C19 C20 C21 C10 179.8(3) . . . . ?
C20 C13 C14 C5 -0.3(5) . . . . ?
C20 C13 C14 C15 -178.0(4) . . . . ?
C21 C10 C11 C12 -0.8(6) . . . . ?

_olex2_exptl_crystal_mounting_method 'Nylon loop'
_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_gs_rc_1_mi_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2293913'
loop_
_audit_author_name
_audit_author_address
'Ramanu babu'
;IIT Hyderabad
India
;
_audit_update_record             
;
2023-09-08 deposited with the CCDC.	2023-10-25 downloaded from the CCDC.
;
_audit_creation_date             2023-08-08
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6804)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C18 H14 N2 O2)'
_chemical_formula_sum            'C36 H28 N4 O4'
_chemical_formula_weight         580.62
_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                   8.8096(4)
_cell_length_b                   10.4907(5)
_cell_length_c                   16.2330(7)
_cell_angle_alpha                94.848(2)
_cell_angle_beta                 105.5620(10)
_cell_angle_gamma                90.870(2)
_cell_volume                     1438.95(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7446
_cell_measurement_temperature    297.00
_cell_measurement_theta_max      23.44
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1040 before and 0.0740 after correction.
The Ratio of minimum to maximum transmission is 0.7903.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.056
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.023
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46378
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.170
_diffrn_reflns_theta_min         1.950
_diffrn_ambient_temperature      297.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-III Photon II'
_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                3640
_reflns_number_total             6389
_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 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.018(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0675
_refine_ls_restrained_S_all      1.040
_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)+(0.0873P)²+0.5454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.2103
_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:
 C36(H36), C35(H35), C29(H29), C11(H11), C34(H34), C31(H31), C32(H32),
 C30(H30), C33(H33), C18(H18), C15(H15), C17(H17), C12(H12), C16(H16), C14(H14),
  C13(H13)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C19(H19A,H19B,H19C), C3(H3A,H3B,H3C), C1(H1A,H1B,H1C)
;
_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
N3 N 0.2701(3) 0.4555(2) 0.91385(14) 0.0619(6) Uani 1 1 d . . . . .
O2 O 0.2444(3) 0.3274(2) 1.05244(13) 0.0854(6) Uani 1 1 d . . . . .
N4 N 0.3140(3) 0.5131(2) 0.85291(14) 0.0648(6) Uani 1 1 d . . . . .
N2 N -0.2985(3) -0.1657(2) 0.49155(15) 0.0766(7) Uani 1 1 d . . . . .
N1 N -0.1925(3) -0.1999(2) 0.56235(16) 0.0759(7) Uani 1 1 d . . . . .
O1 O 0.3764(4) 0.1697(3) 1.0130(2) 0.1284(11) Uani 1 1 d . . . . .
O3 O -0.4682(3) -0.0516(3) 0.34751(16) 0.1086(8) Uani 1 1 d . . . . .
C28 C 0.6192(3) 0.2794(2) 0.89815(15) 0.0544(6) Uani 1 1 d . . . . .
C25 C 0.5268(3) 0.4807(2) 0.78251(16) 0.0583(6) Uani 1 1 d . . . . .
C22 C 0.3650(3) 0.3579(2) 0.94349(16) 0.0566(6) Uani 1 1 d . . . . .
C27 C 0.7071(3) 0.3085(2) 0.83990(16) 0.0559(6) Uani 1 1 d . . . . .
C24 C 0.4420(3) 0.4517(2) 0.84357(16) 0.0557(6) Uani 1 1 d . . . . .
C23 C 0.4807(3) 0.3536(2) 0.89818(15) 0.0537(6) Uani 1 1 d . . . . .
C20 C 0.3338(3) 0.2769(3) 1.00713(19) 0.0679(7) Uani 1 1 d . . . . .
C26 C 0.6586(3) 0.4086(2) 0.78046(16) 0.0586(6) Uani 1 1 d . . . . .
C10 C -0.0827(3) 0.1393(2) 0.57892(17) 0.0607(7) Uani 1 1 d . . . . .
C36 C 0.6719(3) 0.1839(3) 0.95245(17) 0.0670(7) Uani 1 1 d . . . . .
H36 H 0.614229 0.163065 0.990116 0.080 Uiso 1 1 calc R U . . .
C8 C 0.0902(3) 0.0398(3) 0.70422(17) 0.0632(7) Uani 1 1 d . . . . .
C35 C 0.8057(4) 0.1198(3) 0.9521(2) 0.0771(8) Uani 1 1 d . . . . .
H35 H 0.838244 0.056928 0.989455 0.092 Uiso 1 1 calc R U . . .
C6 C -0.1103(3) -0.0908(3) 0.59689(17) 0.0623(7) Uani 1 1 d . . . . .
C9 C 0.0414(3) 0.1503(3) 0.65583(18) 0.0630(7) Uani 1 1 d . . . . .
C5 C -0.1628(3) 0.0141(3) 0.55038(16) 0.0600(6) Uani 1 1 d . . . . .
O4 O -0.4197(4) 0.1349(3) 0.4190(2) 0.1479(13) Uani 1 1 d . . . . .
C7 C 0.0160(3) -0.0814(3) 0.67491(17) 0.0627(7) Uani 1 1 d . . . . .
C29 C 0.4806(4) 0.5764(3) 0.72680(19) 0.0725(8) Uani 1 1 d . . . . .
H29 H 0.393122 0.623795 0.728906 0.087 Uiso 1 1 calc R U . . .
C4 C -0.2867(3) -0.0380(3) 0.48152(17) 0.0676(7) Uani 1 1 d . . . . .
C11 C -0.1205(4) 0.2484(3) 0.5344(2) 0.0773(8) Uani 1 1 d . . . . .
H11 H -0.200842 0.242954 0.483467 0.093 Uiso 1 1 calc R U . . .
C2 C -0.3963(4) 0.0253(3) 0.4130(2) 0.0776(8) Uani 1 1 d . . . . .
C34 C 0.8921(3) 0.1480(3) 0.8966(2) 0.0762(8) Uani 1 1 d . . . . .
H34 H 0.983388 0.104681 0.896476 0.091 Uiso 1 1 calc R U . . .
C31 C 0.6925(4) 0.5298(3) 0.6663(2) 0.0840(9) Uani 1 1 d . . . . .
H31 H 0.748767 0.546369 0.627127 0.101 Uiso 1 1 calc R U . . .
C32 C 0.7395(4) 0.4356(3) 0.71995(19) 0.0741(8) Uani 1 1 d . . . . .
H32 H 0.826485 0.388669 0.716260 0.089 Uiso 1 1 calc R U . . .
C30 C 0.5638(4) 0.6004(3) 0.6691(2) 0.0832(9) Uani 1 1 d . . . . .
H30 H 0.533175 0.664032 0.632157 0.100 Uiso 1 1 calc R U . . .
C33 C 0.8435(3) 0.2400(3) 0.84151(19) 0.0687(7) Uani 1 1 d . . . . .
H33 H 0.902487 0.257727 0.803887 0.082 Uiso 1 1 calc R U . . .
C18 C 0.0659(4) -0.1864(3) 0.7217(2) 0.0830(9) Uani 1 1 d . . . . .
H18 H 0.016945 -0.266587 0.701996 0.100 Uiso 1 1 calc R U . . .
C15 C 0.2130(4) 0.0487(3) 0.7817(2) 0.0803(8) Uani 1 1 d . . . . .
H15 H 0.264198 0.127656 0.802986 0.096 Uiso 1 1 calc R U . . .
C17 C 0.1861(5) -0.1728(4) 0.7961(2) 0.0937(10) Uani 1 1 d . . . . .
H17 H 0.218543 -0.243361 0.826465 0.112 Uiso 1 1 calc R U . . .
C12 C -0.0393(4) 0.3644(3) 0.5655(2) 0.0864(10) Uani 1 1 d . . . . .
H12 H -0.065502 0.435596 0.534861 0.104 Uiso 1 1 calc R U . . .
C21 C 0.1289(3) 0.5020(3) 0.9354(2) 0.0796(8) Uani 1 1 d . . . . .
H21A H 0.158028 0.546754 0.991806 0.119 Uiso 1 1 calc R U . . .
H21B H 0.058515 0.430708 0.934343 0.119 Uiso 1 1 calc R U . . .
H21C H 0.077355 0.558954 0.894357 0.119 Uiso 1 1 calc R U . . .
C19 C 0.2043(4) 0.2507(3) 1.1143(2) 0.0933(10) Uani 1 1 d . . . . .
H19A H 0.114183 0.195381 1.086093 0.140 Uiso 1 1 calc R U . . .
H19B H 0.180081 0.305828 1.158943 0.140 Uiso 1 1 calc R U . . .
H19C H 0.291915 0.199896 1.138777 0.140 Uiso 1 1 calc R U . . .
C16 C 0.2578(4) -0.0550(4) 0.8256(2) 0.0946(10) Uani 1 1 d . . . . .
H16 H 0.338520 -0.045907 0.876417 0.113 Uiso 1 1 calc R U . . .
C14 C 0.1186(4) 0.2707(3) 0.6840(2) 0.0799(8) Uani 1 1 d . . . . .
H14 H 0.200115 0.278997 0.734463 0.096 Uiso 1 1 calc R U . . .
C13 C 0.0784(4) 0.3755(3) 0.6403(3) 0.0923(10) Uani 1 1 d . . . . .
H13 H 0.130711 0.454082 0.661162 0.111 Uiso 1 1 calc R U . . .
C3 C -0.4107(4) -0.2653(3) 0.4422(2) 0.1006(11) Uani 1 1 d . . . . .
H3A H -0.382748 -0.346109 0.464606 0.151 Uiso 1 1 calc R U . . .
H3B H -0.408853 -0.270140 0.383136 0.151 Uiso 1 1 calc R U . . .
H3C H -0.514686 -0.245541 0.446174 0.151 Uiso 1 1 calc R U . . .
C1 C -0.5805(5) 0.0105(4) 0.2802(2) 0.1213(14) Uani 1 1 d . . . . .
H1A H -0.599616 -0.041743 0.226697 0.182 Uiso 1 1 calc R U . . .
H1B H -0.537367 0.092807 0.274459 0.182 Uiso 1 1 calc R U . . .
H1C H -0.677809 0.020969 0.295512 0.182 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
N3 N4 1.339(3) . ?
N3 C22 1.368(3) . ?
N3 C21 1.460(3) . ?
O2 C20 1.304(3) . ?
O2 C19 1.449(3) . ?
N4 C24 1.344(3) . ?
N2 N1 1.351(3) . ?
N2 C4 1.369(4) . ?
N2 C3 1.454(4) . ?
N1 C6 1.341(3) . ?
O1 C20 1.194(3) . ?
O3 C2 1.288(4) . ?
O3 C1 1.468(4) . ?
C28 C27 1.422(3) . ?
C28 C23 1.457(3) . ?
C28 C36 1.393(3) . ?
C25 C24 1.440(3) . ?
C25 C26 1.402(4) . ?
C25 C29 1.400(4) . ?
C22 C23 1.407(3) . ?
C22 C20 1.469(4) . ?
C27 C26 1.476(3) . ?
C27 C33 1.405(4) . ?
C24 C23 1.402(3) . ?
C26 C32 1.403(4) . ?
C10 C9 1.417(4) . ?
C10 C5 1.460(4) . ?
C10 C11 1.402(4) . ?
C36 H36 0.9300 . ?
C36 C35 1.368(4) . ?
C8 C9 1.461(4) . ?
C8 C7 1.406(4) . ?
C8 C15 1.417(4) . ?
C35 H35 0.9300 . ?
C35 C34 1.373(4) . ?
C6 C5 1.400(4) . ?
C6 C7 1.439(4) . ?
C9 C14 1.406(4) . ?
C5 C4 1.401(4) . ?
O4 C2 1.171(4) . ?
C7 C18 1.401(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.371(4) . ?
C4 C2 1.476(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.386(4) . ?
C34 H34 0.9300 . ?
C34 C33 1.366(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.368(4) . ?
C31 C30 1.372(4) . ?
C32 H32 0.9300 . ?
C30 H30 0.9300 . ?
C33 H33 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.371(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.357(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.367(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.364(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C16 H16 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.358(4) . ?
C13 H13 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

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
N4 N3 C22 112.9(2) . . ?
N4 N3 C21 116.4(2) . . ?
C22 N3 C21 130.7(2) . . ?
C20 O2 C19 117.4(2) . . ?
N3 N4 C24 104.8(2) . . ?
N1 N2 C4 112.8(2) . . ?
N1 N2 C3 116.5(3) . . ?
C4 N2 C3 130.6(3) . . ?
C6 N1 N2 104.0(2) . . ?
C2 O3 C1 114.1(3) . . ?
C27 C28 C23 117.6(2) . . ?
C36 C28 C27 118.3(2) . . ?
C36 C28 C23 124.1(2) . . ?
C26 C25 C24 117.3(2) . . ?
C29 C25 C24 122.0(2) . . ?
C29 C25 C26 120.7(2) . . ?
N3 C22 C23 106.1(2) . . ?
N3 C22 C20 122.2(2) . . ?
C23 C22 C20 131.7(2) . . ?
C28 C27 C26 121.4(2) . . ?
C33 C27 C28 117.8(2) . . ?
C33 C27 C26 120.9(2) . . ?
N4 C24 C25 123.9(2) . . ?
N4 C24 C23 112.3(2) . . ?
C23 C24 C25 123.8(2) . . ?
C22 C23 C28 136.4(2) . . ?
C24 C23 C28 119.6(2) . . ?
C24 C23 C22 104.0(2) . . ?
O2 C20 C22 114.6(2) . . ?
O1 C20 O2 122.1(3) . . ?
O1 C20 C22 123.1(3) . . ?
C25 C26 C27 120.3(2) . . ?
C25 C26 C32 117.2(2) . . ?
C32 C26 C27 122.5(2) . . ?
C9 C10 C5 117.7(2) . . ?
C11 C10 C9 118.3(3) . . ?
C11 C10 C5 123.9(3) . . ?
C28 C36 H36 119.0 . . ?
C35 C36 C28 122.0(3) . . ?
C35 C36 H36 119.0 . . ?
C7 C8 C9 120.7(2) . . ?
C7 C8 C15 117.0(3) . . ?
C15 C8 C9 122.3(3) . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C34 120.1(3) . . ?
C34 C35 H35 120.0 . . ?
N1 C6 C5 113.0(2) . . ?
N1 C6 C7 123.6(3) . . ?
C5 C6 C7 123.4(2) . . ?
C10 C9 C8 121.3(2) . . ?
C14 C9 C10 118.1(3) . . ?
C14 C9 C8 120.6(3) . . ?
C6 C5 C10 119.5(2) . . ?
C6 C5 C4 103.9(2) . . ?
C4 C5 C10 136.5(3) . . ?
C8 C7 C6 117.3(2) . . ?
C18 C7 C8 119.7(3) . . ?
C18 C7 C6 123.0(3) . . ?
C25 C29 H29 119.9 . . ?
C30 C29 C25 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
N2 C4 C5 106.3(2) . . ?
N2 C4 C2 123.4(3) . . ?
C5 C4 C2 130.2(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11 119.6 . . ?
O3 C2 C4 113.9(3) . . ?
O4 C2 O3 123.2(3) . . ?
O4 C2 C4 122.9(3) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 C35 119.7(3) . . ?
C33 C34 H34 120.1 . . ?
C32 C31 H31 119.4 . . ?
C32 C31 C30 121.2(3) . . ?
C30 C31 H31 119.4 . . ?
C26 C32 H32 119.4 . . ?
C31 C32 C26 121.1(3) . . ?
C31 C32 H32 119.4 . . ?
C29 C30 C31 119.6(3) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C27 C33 H33 119.0 . . ?
C34 C33 C27 122.1(3) . . ?
C34 C33 H33 119.0 . . ?
C7 C18 H18 119.5 . . ?
C17 C18 C7 120.9(3) . . ?
C17 C18 H18 119.5 . . ?
C8 C15 H15 119.2 . . ?
C16 C15 C8 121.6(3) . . ?
C16 C15 H15 119.2 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 H17 120.1 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12 119.5 . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
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 . . ?
C15 C16 C17 120.9(3) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C9 C14 H14 118.8 . . ?
C13 C14 C9 122.4(3) . . ?
C13 C14 H14 118.8 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(3) . . ?
C14 C13 H13 120.3 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O3 C1 H1A 109.5 . . ?
O3 C1 H1B 109.5 . . ?
O3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

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
N3 N4 C24 C25 178.5(2) . . . . ?
N3 N4 C24 C23 0.4(3) . . . . ?
N3 C22 C23 C28 177.5(3) . . . . ?
N3 C22 C23 C24 -0.4(3) . . . . ?
N3 C22 C20 O2 -20.8(4) . . . . ?
N3 C22 C20 O1 153.9(3) . . . . ?
N4 N3 C22 C23 0.7(3) . . . . ?
N4 N3 C22 C20 -176.6(2) . . . . ?
N4 C24 C23 C28 -178.3(2) . . . . ?
N4 C24 C23 C22 0.0(3) . . . . ?
N2 N1 C6 C5 0.9(3) . . . . ?
N2 N1 C6 C7 179.4(2) . . . . ?
N2 C4 C2 O3 -22.4(4) . . . . ?
N2 C4 C2 O4 154.9(4) . . . . ?
N1 N2 C4 C5 0.7(3) . . . . ?
N1 N2 C4 C2 -175.4(2) . . . . ?
N1 C6 C5 C10 -178.7(2) . . . . ?
N1 C6 C5 C4 -0.5(3) . . . . ?
N1 C6 C7 C8 -179.1(2) . . . . ?
N1 C6 C7 C18 0.7(4) . . . . ?
C28 C27 C26 C25 2.4(4) . . . . ?
C28 C27 C26 C32 -177.3(2) . . . . ?
C28 C27 C33 C34 0.0(4) . . . . ?
C28 C36 C35 C34 -0.5(5) . . . . ?
C25 C24 C23 C28 3.6(4) . . . . ?
C25 C24 C23 C22 -178.1(2) . . . . ?
C25 C26 C32 C31 0.9(4) . . . . ?
C25 C29 C30 C31 0.1(5) . . . . ?
C22 N3 N4 C24 -0.6(3) . . . . ?
C27 C28 C23 C22 -179.4(3) . . . . ?
C27 C28 C23 C24 -1.8(3) . . . . ?
C27 C28 C36 C35 1.1(4) . . . . ?
C27 C26 C32 C31 -179.4(3) . . . . ?
C24 C25 C26 C27 -0.7(3) . . . . ?
C24 C25 C26 C32 179.0(2) . . . . ?
C24 C25 C29 C30 -179.5(3) . . . . ?
C23 C28 C27 C26 -1.1(3) . . . . ?
C23 C28 C27 C33 178.1(2) . . . . ?
C23 C28 C36 C35 -177.7(3) . . . . ?
C23 C22 C20 O2 162.7(3) . . . . ?
C23 C22 C20 O1 -22.7(5) . . . . ?
C20 C22 C23 C28 -5.6(5) . . . . ?
C20 C22 C23 C24 176.5(3) . . . . ?
C26 C25 C24 N4 179.8(2) . . . . ?
C26 C25 C24 C23 -2.2(4) . . . . ?
C26 C25 C29 C30 0.2(4) . . . . ?
C26 C27 C33 C34 179.2(3) . . . . ?
C10 C9 C14 C13 -0.1(4) . . . . ?
C10 C5 C4 N2 177.6(3) . . . . ?
C10 C5 C4 C2 -6.7(5) . . . . ?
C10 C11 C12 C13 -0.4(5) . . . . ?
C36 C28 C27 C26 -180.0(2) . . . . ?
C36 C28 C27 C33 -0.8(3) . . . . ?
C36 C28 C23 C22 -0.5(4) . . . . ?
C36 C28 C23 C24 177.1(2) . . . . ?
C36 C35 C34 C33 -0.3(5) . . . . ?
C8 C9 C14 C13 179.0(3) . . . . ?
C8 C7 C18 C17 0.3(4) . . . . ?
C8 C15 C16 C17 0.3(5) . . . . ?
C35 C34 C33 C27 0.5(5) . . . . ?
C6 C5 C4 N2 -0.1(3) . . . . ?
C6 C5 C4 C2 175.6(3) . . . . ?
C6 C7 C18 C17 -179.5(3) . . . . ?
C9 C10 C5 C6 -3.0(3) . . . . ?
C9 C10 C5 C4 179.6(3) . . . . ?
C9 C10 C11 C12 -0.7(4) . . . . ?
C9 C8 C7 C6 -1.1(4) . . . . ?
C9 C8 C7 C18 179.2(2) . . . . ?
C9 C8 C15 C16 -179.5(3) . . . . ?
C9 C14 C13 C12 -1.0(5) . . . . ?
C5 C10 C9 C8 1.2(3) . . . . ?
C5 C10 C9 C14 -179.7(2) . . . . ?
C5 C10 C11 C12 179.9(3) . . . . ?
C5 C6 C7 C8 -0.8(4) . . . . ?
C5 C6 C7 C18 179.0(3) . . . . ?
C5 C4 C2 O3 162.5(3) . . . . ?
C5 C4 C2 O4 -20.2(5) . . . . ?
C7 C8 C9 C10 0.8(4) . . . . ?
C7 C8 C9 C14 -178.3(2) . . . . ?
C7 C8 C15 C16 0.3(4) . . . . ?
C7 C6 C5 C10 2.9(4) . . . . ?
C7 C6 C5 C4 -178.9(2) . . . . ?
C7 C18 C17 C16 0.4(5) . . . . ?
C29 C25 C24 N4 -0.5(4) . . . . ?
C29 C25 C24 C23 177.5(2) . . . . ?
C29 C25 C26 C27 179.6(2) . . . . ?
C29 C25 C26 C32 -0.7(4) . . . . ?
C4 N2 N1 C6 -1.0(3) . . . . ?
C11 C10 C9 C8 -178.2(2) . . . . ?
C11 C10 C9 C14 0.9(4) . . . . ?
C11 C10 C5 C6 176.4(2) . . . . ?
C11 C10 C5 C4 -1.0(5) . . . . ?
C11 C12 C13 C14 1.3(5) . . . . ?
C32 C31 C30 C29 0.1(5) . . . . ?
C30 C31 C32 C26 -0.6(5) . . . . ?
C33 C27 C26 C25 -176.8(2) . . . . ?
C33 C27 C26 C32 3.6(4) . . . . ?
C18 C17 C16 C15 -0.7(5) . . . . ?
C15 C8 C9 C10 -179.4(2) . . . . ?
C15 C8 C9 C14 1.5(4) . . . . ?
C15 C8 C7 C6 179.2(2) . . . . ?
C15 C8 C7 C18 -0.6(4) . . . . ?
C21 N3 N4 C24 -178.4(2) . . . . ?
C21 N3 C22 C23 178.0(3) . . . . ?
C21 N3 C22 C20 0.7(4) . . . . ?
C19 O2 C20 O1 3.1(5) . . . . ?
C19 O2 C20 C22 177.8(2) . . . . ?
C3 N2 N1 C6 -177.3(2) . . . . ?
C3 N2 C4 C5 176.4(3) . . . . ?
C3 N2 C4 C2 0.3(4) . . . . ?
C1 O3 C2 O4 1.1(5) . . . . ?
C1 O3 C2 C4 178.4(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'Nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
