# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

####################################################################### 
# 
# 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_extr17
_database_code_depnum_ccdc_archive 'CCDC 2294986'
loop_
_audit_author_name
_audit_author_address
kota
;nit warangal
India
;
_audit_update_record             
;
2025-09-07 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-02
_audit_creation_method           
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.09(C26 H23 N5 O3)'
_chemical_formula_sum            'C H N O'
_chemical_formula_weight         43.03
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.3410(2)
_cell_length_b                   12.3538(3)
_cell_length_c                   19.8410(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2289.59(9)
_cell_formula_units_Z            43
_cell_measurement_reflns_used    6481
_cell_measurement_temperature    304.6(2)
_cell_measurement_theta_max      25.9870
_cell_measurement_theta_min      2.0520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             946
_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  0.0292
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12731
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.994
_diffrn_reflns_theta_min         1.942
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      304.6(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 -36.00   0.50    5.00    --  -14.97 125.00  90.00   66
  2  ω    -46.00 -21.00   0.50    5.00    --  -14.97 126.00 127.00   50
  3  ω    -38.00  58.00   0.50    5.00    --  -14.97  30.00  90.00  192
  4  ω     31.00  77.00   0.50    5.00    --   16.22  30.00  90.00   92
  5  ω     -7.00  18.00   0.50    5.00    --   16.22  30.00  90.00   50
  6  ω      9.00  60.00   0.50    5.00    --   16.22-121.00 137.00  102
  7  ω    -58.00 -13.00   0.50    5.00    --  -14.97 125.00 -60.00   90
  8  ω    -45.00 -10.00   0.50    5.00    --  -14.97 125.00 -90.00   70
  9  ω     13.00  48.00   0.50    5.00    --   16.22 -10.00-119.00   70
 10  ω    -49.00 -23.00   0.50    5.00    --   16.22 -10.00-119.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0084840000
_diffrn_orient_matrix_UB_12      -0.0010016000
_diffrn_orient_matrix_UB_13      0.0355049000
_diffrn_orient_matrix_UB_21      0.0055369000
_diffrn_orient_matrix_UB_22      -0.0572620000
_diffrn_orient_matrix_UB_23      -0.0003279000
_diffrn_orient_matrix_UB_31      0.0752761000
_diffrn_orient_matrix_UB_32      0.0041212000
_diffrn_orient_matrix_UB_33      0.0040547000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.717
_reflns_Friedel_fraction_full    0.979
_reflns_Friedel_fraction_max     0.901
_reflns_number_gt                3521
_reflns_number_total             4665
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 
;
 Flack x determined using 1151 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4665
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0599
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1106P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1617
_refine_ls_wR_factor_ref         0.1825
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Rotating group:
 N005(H00A,H00B)
2.b Ternary CH refined with riding coordinates:
 C00E(H00E), C00O(H00O)
2.c Secondary CH2 refined with riding coordinates:
 C00P(H00C,H00D), C00S(H00F,H00G), C00U(H00H,H00I), C00V(H00K,H00L)
2.d Aromatic/amide H refined with riding coordinates:
 N002(H002), C009(H009), C00J(H00J), C00M(H00M), C00Q(H00Q), C00R(H00R),
 C00T(H00T), C00X(H00X)
2.e Idealised Me refined as rotating group:
 C00W(H00N,H00P,H00S)
;
_atom_sites_solution_hydrogens   mixed
_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
O001 O 0.4343(3) 0.2750(3) 0.69927(16) 0.0569(8) Uani 1 1 d . . . . .
N002 N 0.2472(3) 0.6014(3) 0.70948(15) 0.0414(8) Uani 1 1 d . . . . .
H002 H 0.197576 0.610263 0.673390 0.050 Uiso 1 1 calc R . . . .
N003 N 0.1937(4) 0.3151(3) 0.69613(17) 0.0444(8) Uani 1 1 d . . . . .
N004 N 0.5469(5) 0.5115(4) 0.8047(2) 0.0599(10) Uani 1 1 d . . . . .
N005 N 0.3839(4) 0.2659(3) 0.53877(19) 0.0531(9) Uani 1 1 d . . . . .
H00A H 0.447282 0.245741 0.509600 0.064 Uiso 1 1 d GR . . . .
H00B H 0.389388 0.222753 0.573016 0.064 Uiso 1 1 d GR . . . .
O006 O 0.6402(4) 0.4821(5) 0.7660(2) 0.0943(14) Uani 1 1 d . . . . .
C007 C 0.4132(4) 0.3689(3) 0.55657(19) 0.0394(9) Uani 1 1 d . . . . .
C008 C 0.4987(4) 0.4360(3) 0.5199(2) 0.0420(9) Uani 1 1 d . . . . .
C009 C 0.2091(4) 0.6393(4) 0.7736(2) 0.0489(10) Uani 1 1 d . . . . .
H009 H 0.127058 0.678049 0.784658 0.059 Uiso 1 1 calc R . . . .
C00A C 0.3316(4) 0.3236(3) 0.67601(19) 0.0425(9) Uani 1 1 d . . . . .
N00B N 0.6200(5) 0.3557(4) 0.4143(2) 0.0702(12) Uani 1 1 d . . . . .
C00C C 0.1036(4) 0.3764(3) 0.6546(2) 0.0427(9) Uani 1 1 d . . . . .
O00D O 0.5604(5) 0.5091(4) 0.86593(17) 0.0970(14) Uani 1 1 d . . . . .
C00E C 0.4538(4) 0.5959(3) 0.59657(19) 0.0419(9) Uani 1 1 d . . . . .
H00E H 0.359486 0.621395 0.581903 0.050 Uiso 1 1 calc R . . . .
C00F C 0.3409(4) 0.4094(3) 0.61983(19) 0.0381(9) Uani 1 1 d . . . . .
C00G C 0.1827(4) 0.4329(3) 0.6072(2) 0.0389(9) Uani 1 1 d . . . . .
C00H C 0.5655(5) 0.3928(4) 0.4604(2) 0.0499(10) Uani 1 1 d . . . . .
C00I C 0.3725(5) 0.5491(3) 0.7130(2) 0.0439(10) Uani 1 1 d . . . . .
C00J C 0.6226(5) 0.6083(4) 0.5001(2) 0.0542(11) Uani 1 1 d . . . . .
H00J H 0.666079 0.575773 0.463104 0.065 Uiso 1 1 calc R . . . .
C00K C 0.5299(4) 0.5495(3) 0.5365(2) 0.0413(9) Uani 1 1 d . . . . .
C00L C 0.4166(4) 0.5530(3) 0.7782(2) 0.0457(10) Uani 1 1 d . . . . .
C00M C 0.1163(5) 0.4921(4) 0.5574(2) 0.0477(10) Uani 1 1 d . . . . .
H00M H 0.169459 0.528576 0.524882 0.057 Uiso 1 1 calc R . . . .
C00N C 0.3091(5) 0.6105(4) 0.8142(2) 0.0548(11) Uani 1 1 d . . . . .
C00O C 0.4316(4) 0.5055(3) 0.64937(18) 0.0393(8) Uani 1 1 d . . . . .
H00O H 0.526500 0.476273 0.659937 0.047 Uiso 1 1 calc R . . . .
C00P C 0.5357(6) 0.6920(4) 0.6250(2) 0.0569(12) Uani 1 1 d . . . . .
H00C H 0.625086 0.667343 0.644594 0.068 Uiso 1 1 calc R . . . .
H00D H 0.479769 0.726346 0.660139 0.068 Uiso 1 1 calc R . . . .
C00Q C -0.0335(5) 0.4960(4) 0.5570(3) 0.0609(12) Uani 1 1 d . . . . .
H00Q H -0.081068 0.535073 0.523767 0.073 Uiso 1 1 calc R . . . .
C00R C -0.0438(5) 0.3809(4) 0.6556(2) 0.0559(11) Uani 1 1 d . . . . .
H00R H -0.096904 0.344612 0.688187 0.067 Uiso 1 1 calc R . . . .
C00S C 0.5666(6) 0.7735(4) 0.5690(3) 0.0601(12) Uani 1 1 d . . . . .
H00F H 0.477184 0.797053 0.548879 0.072 Uiso 1 1 calc R . . . .
H00G H 0.614017 0.836425 0.587788 0.072 Uiso 1 1 calc R . . . .
C00T C -0.1098(5) 0.4424(4) 0.6053(3) 0.0650(14) Uani 1 1 d . . . . .
H00T H -0.209197 0.447067 0.604691 0.078 Uiso 1 1 calc R . . . .
C00U C 0.1436(5) 0.2344(4) 0.7442(2) 0.0587(12) Uani 1 1 d . . . . .
H00H H 0.221412 0.184418 0.753240 0.070 Uiso 1 1 calc R . . . .
H00I H 0.066849 0.193422 0.723428 0.070 Uiso 1 1 calc R . . . .
C00V C 0.6600(6) 0.7236(4) 0.5157(3) 0.0680(14) Uani 1 1 d . . . . .
H00K H 0.652072 0.766117 0.474782 0.082 Uiso 1 1 calc R . . . .
H00L H 0.758817 0.726829 0.530547 0.082 Uiso 1 1 calc R . . . .
C00W C 0.3006(6) 0.6387(6) 0.8873(2) 0.0839(18) Uani 1 1 d . . . . .
H00N H 0.380601 0.683557 0.899240 0.126 Uiso 1 1 calc GR . . . .
H00P H 0.302584 0.573629 0.913696 0.126 Uiso 1 1 calc GR . . . .
H00S H 0.213141 0.677122 0.895884 0.126 Uiso 1 1 calc GR . . . .
C00X C 0.0913(7) 0.2779(7) 0.8095(3) 0.100(2) Uani 1 1 d . . . . .
H00X H 0.061762 0.226116 0.840582 0.120 Uiso 1 1 calc R . . . .
C00Y C 0.0811(13) 0.3734(9) 0.8287(5) 0.143(4) Uani 1 1 d . . . . .


_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 C00A 1.223(5) . ?
N002 H002 0.8600 . ?
N002 C009 1.402(5) . ?
N002 C00I 1.338(5) . ?
N003 C00A 1.352(5) . ?
N003 C00C 1.400(5) . ?
N003 C00U 1.457(6) . ?
N004 O006 1.218(5) . ?
N004 O00D 1.221(5) . ?
N004 C00L 1.422(6) . ?
N005 H00A 0.8648 . ?
N005 H00B 0.8654 . ?
N005 C007 1.349(5) . ?
C007 C008 1.362(5) . ?
C007 C00F 1.510(5) . ?
C008 C00H 1.437(6) . ?
C008 C00K 1.470(5) . ?
C009 H009 0.9300 . ?
C009 C00N 1.283(6) . ?
C00A C00F 1.540(5) . ?
N00B C00H 1.144(6) . ?
C00C C00G 1.386(6) . ?
C00C C00R 1.378(6) . ?
C00E H00E 0.9800 . ?
C00E C00K 1.502(6) . ?
C00E C00O 1.546(5) . ?
C00E C00P 1.520(6) . ?
C00F C00G 1.527(6) . ?
C00F C00O 1.571(5) . ?
C00G C00M 1.377(5) . ?
C00I C00L 1.358(6) . ?
C00I C00O 1.479(5) . ?
C00J H00J 0.9300 . ?
C00J C00K 1.341(6) . ?
C00J C00V 1.499(7) . ?
C00L C00N 1.422(6) . ?
C00M H00M 0.9300 . ?
C00M C00Q 1.400(6) . ?
C00N C00W 1.493(6) . ?
C00O H00O 0.9800 . ?
C00P H00C 0.9700 . ?
C00P H00D 0.9700 . ?
C00P C00S 1.527(6) . ?
C00Q H00Q 0.9300 . ?
C00Q C00T 1.366(7) . ?
C00R H00R 0.9300 . ?
C00R C00T 1.398(7) . ?
C00S H00F 0.9700 . ?
C00S H00G 0.9700 . ?
C00S C00V 1.502(7) . ?
C00T H00T 0.9300 . ?
C00U H00H 0.9700 . ?
C00U H00I 0.9700 . ?
C00U C00X 1.485(8) . ?
C00V H00K 0.9700 . ?
C00V H00L 0.9700 . ?
C00W H00N 0.9600 . ?
C00W H00P 0.9600 . ?
C00W H00S 0.9600 . ?
C00X H00X 0.9300 . ?
C00X C00Y 1.243(10) . ?

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
C009 N002 H002 125.2 . . ?
C00I N002 H002 125.2 . . ?
C00I N002 C009 109.6(3) . . ?
C00A N003 C00C 110.9(3) . . ?
C00A N003 C00U 123.5(3) . . ?
C00C N003 C00U 124.2(4) . . ?
O006 N004 O00D 123.1(5) . . ?
O006 N004 C00L 119.1(4) . . ?
O00D N004 C00L 117.8(4) . . ?
H00A N005 H00B 107.9 . . ?
C007 N005 H00A 108.0 . . ?
C007 N005 H00B 111.3 . . ?
N005 C007 C008 123.6(4) . . ?
N005 C007 C00F 116.0(4) . . ?
C008 C007 C00F 120.3(3) . . ?
C007 C008 C00H 117.8(4) . . ?
C007 C008 C00K 125.2(4) . . ?
C00H C008 C00K 116.9(4) . . ?
N002 C009 H009 126.5 . . ?
C00N C009 N002 107.0(4) . . ?
C00N C009 H009 126.5 . . ?
O001 C00A N003 126.7(4) . . ?
O001 C00A C00F 124.5(4) . . ?
N003 C00A C00F 108.7(3) . . ?
C00G C00C N003 110.6(3) . . ?
C00R C00C N003 127.9(4) . . ?
C00R C00C C00G 121.5(4) . . ?
C00K C00E H00E 108.2 . . ?
C00K C00E C00O 109.0(3) . . ?
C00K C00E C00P 110.7(4) . . ?
C00O C00E H00E 108.2 . . ?
C00P C00E H00E 108.2 . . ?
C00P C00E C00O 112.4(3) . . ?
C007 C00F C00A 113.5(3) . . ?
C007 C00F C00G 111.0(3) . . ?
C007 C00F C00O 108.6(3) . . ?
C00A C00F C00O 106.3(3) . . ?
C00G C00F C00A 101.3(3) . . ?
C00G C00F C00O 116.0(3) . . ?
C00C C00G C00F 107.9(3) . . ?
C00M C00G C00C 121.0(4) . . ?
C00M C00G C00F 131.0(4) . . ?
N00B C00H C008 177.9(5) . . ?
N002 C00I C00L 107.3(4) . . ?
N002 C00I C00O 117.2(3) . . ?
C00L C00I C00O 135.4(4) . . ?
C00K C00J H00J 118.2 . . ?
C00K C00J C00V 123.6(4) . . ?
C00V C00J H00J 118.2 . . ?
C008 C00K C00E 116.6(3) . . ?
C00J C00K C008 121.6(4) . . ?
C00J C00K C00E 121.7(4) . . ?
N004 C00L C00N 126.7(4) . . ?
C00I C00L N004 126.9(4) . . ?
C00I C00L C00N 106.4(4) . . ?
C00G C00M H00M 120.9 . . ?
C00G C00M C00Q 118.2(4) . . ?
C00Q C00M H00M 120.9 . . ?
C009 C00N C00L 109.7(4) . . ?
C009 C00N C00W 120.4(5) . . ?
C00L C00N C00W 130.0(5) . . ?
C00E C00O C00F 111.5(3) . . ?
C00E C00O H00O 106.8 . . ?
C00F C00O H00O 106.8 . . ?
C00I C00O C00E 111.4(3) . . ?
C00I C00O C00F 113.1(3) . . ?
C00I C00O H00O 106.8 . . ?
C00E C00P H00C 109.7 . . ?
C00E C00P H00D 109.7 . . ?
C00E C00P C00S 109.9(4) . . ?
H00C C00P H00D 108.2 . . ?
C00S C00P H00C 109.7 . . ?
C00S C00P H00D 109.7 . . ?
C00M C00Q H00Q 119.9 . . ?
C00T C00Q C00M 120.1(4) . . ?
C00T C00Q H00Q 119.9 . . ?
C00C C00R H00R 121.5 . . ?
C00C C00R C00T 116.9(4) . . ?
C00T C00R H00R 121.5 . . ?
C00P C00S H00F 109.5 . . ?
C00P C00S H00G 109.5 . . ?
H00F C00S H00G 108.1 . . ?
C00V C00S C00P 110.6(4) . . ?
C00V C00S H00F 109.5 . . ?
C00V C00S H00G 109.5 . . ?
C00Q C00T C00R 122.3(4) . . ?
C00Q C00T H00T 118.9 . . ?
C00R C00T H00T 118.9 . . ?
N003 C00U H00H 108.4 . . ?
N003 C00U H00I 108.4 . . ?
N003 C00U C00X 115.4(5) . . ?
H00H C00U H00I 107.5 . . ?
C00X C00U H00H 108.4 . . ?
C00X C00U H00I 108.4 . . ?
C00J C00V C00S 113.6(4) . . ?
C00J C00V H00K 108.8 . . ?
C00J C00V H00L 108.8 . . ?
C00S C00V H00K 108.8 . . ?
C00S C00V H00L 108.8 . . ?
H00K C00V H00L 107.7 . . ?
C00N C00W H00N 109.5 . . ?
C00N C00W H00P 109.5 . . ?
C00N C00W H00S 109.5 . . ?
H00N C00W H00P 109.5 . . ?
H00N C00W H00S 109.5 . . ?
H00P C00W H00S 109.5 . . ?
C00U C00X H00X 115.3 . . ?
C00Y C00X C00U 129.4(8) . . ?
C00Y C00X H00X 115.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.394
_oxdiff_exptl_absorpt_empirical_full_min 0.699
####################################################################### 
# 
# 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_extr18
_database_code_depnum_ccdc_archive 'CCDC 2294988'
loop_
_audit_author_name
_audit_author_address
'Kota Sathish'
;NIT Warangal
India
;
_audit_update_record             
;
2025-09-08 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_audit_creation_date             2022-10-17
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H23 N5 O4'
_chemical_formula_sum            'C25 H23 N5 O4'
_chemical_formula_weight         457.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
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                   11.5473(3)
_cell_length_b                   13.9900(4)
_cell_length_c                   14.7675(3)
_cell_angle_alpha                80.600(2)
_cell_angle_beta                 89.223(2)
_cell_angle_gamma                77.075(2)
_cell_volume                     2293.32(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14666
_cell_measurement_temperature    304.9
_cell_measurement_theta_max      26.1320
_cell_measurement_theta_min      2.0750
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39514
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.970
_diffrn_reflns_theta_min         2.083
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      304.9
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00  54.00   0.50    5.36    --  -14.97   0.00  30.00   84
  2  ω     60.00  86.00   0.50    5.36    --   16.22  45.00  90.00   52
  3  ω     -5.00  52.00   0.50    5.36    --   16.22  45.00   0.00  114
  4  ω     48.00  87.00   0.50    5.36    --   16.22  30.00 -30.00   78
  5  ω     -7.00  41.00   0.50    5.36    --   16.22  30.00 -30.00   96
  6  ω    -14.00  22.00   0.50    5.36    --  -14.97 -94.00 -60.00   72
  7  ω    -26.00   8.00   0.50    5.36    --  -14.97 -94.00 -90.00   68
  8  ω     22.00  47.00   0.50    5.36    --   16.22-135.00-125.00   50
  9  ω    -36.00  10.00   0.50    5.36    --  -14.97 -94.00-150.00   92
 10  ω    -85.00   8.00   0.50    5.36    --  -14.97 -61.00-150.00  186
 11  ω    -39.00  55.00   0.50    5.36    --  -14.97  45.00-180.00  188
 12  ω     40.00  86.00   0.50    5.36    --   16.22  45.00-150.00   92
 13  ω     -8.00  27.00   0.50    5.36    --   16.22  45.00-150.00   70
 14  ω    -66.00 -22.00   0.50    5.36    --  -14.97 125.00-120.00   88
 15  ω    -71.00 -16.00   0.50    5.36    --  -14.97 135.00 -59.00  110
 16  ω    -31.00  -5.00   0.50    5.36    --  -14.97 -77.00  60.00   52
 17  ω    -30.00  16.00   0.50    5.36    --  -14.97 -94.00  30.00   92
 18  ω     20.00  47.00   0.50    5.36    --   16.22-134.00  53.00   54
 19  ω     -6.00  19.00   0.50    5.36    --  -14.97 -94.00 120.00   50
 20  ω    -60.00 -14.00   0.50    5.36    --  -14.97   0.00  30.00   92
 21  ω    -79.00 -19.00   0.50    5.36    --  -14.97 -61.00  60.00  120
 22  ω    -75.00  -2.00   0.50    5.36    --  -14.97 -45.00  90.00  146
 23  ω    -87.00 -46.00   0.50    5.36    --  -14.97 -77.00  60.00   82
 24  ω    -91.00 -66.00   0.50    5.36    --  -14.97   0.00  30.00   50
 25  ω    -66.00 -11.00   0.50    5.36    --  -14.97 125.00  90.00  110
 26  ω    -68.00 -41.00   0.50    5.36    --  -14.97 134.00 121.00   54
 27  ω    -58.00 -13.00   0.50    5.36    --  -14.97 125.00  30.00   90
 28  ω    -88.00   9.00   0.50    5.36    --  -14.97 -30.00 -60.00  194
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0113935000
_diffrn_orient_matrix_UB_12      0.0523018000
_diffrn_orient_matrix_UB_13      -0.0021722000
_diffrn_orient_matrix_UB_21      -0.0011604000
_diffrn_orient_matrix_UB_22      0.0063537000
_diffrn_orient_matrix_UB_23      -0.0486501000
_diffrn_orient_matrix_UB_31      -0.0619913000
_diffrn_orient_matrix_UB_32      0.0023078000
_diffrn_orient_matrix_UB_33      0.0001265000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6036
_reflns_number_total             9568
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         9568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.076
_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)+(0.0904P)²+0.1031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1738
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C29(H29), C5(H5), C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C46(H46A,H46B), C31(H31A,H31B), C32(H32A,H32B), C6(H6A,H6B),
 C33(H33A,H33B), C7(H7A,H7B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C44(H44), C41(H41), C43(H43), C42(H42), C18(H18), C16(H16),
 C22(H22), C17(H17), C9(H9), C34(H34), C47(H47)
2.d X=CH2 refined with riding coordinates:
 N4(H4A,H4B)
2.e Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens   mixed
_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
O1 O 0.40108(13) 0.72697(10) 0.14415(10) 0.0649(4) Uani 1 1 d . . . . .
O2 O 0.29142(13) 0.65902(11) 0.33942(10) 0.0644(4) Uani 1 1 d . . . . .
O6 O 0.19707(12) 1.17477(11) 0.19097(10) 0.0647(4) Uani 1 1 d . . . . .
O5 O 0.04457(14) 1.39074(12) 0.13250(10) 0.0717(4) Uani 1 1 d . . . . .
N3 N 0.46241(14) 0.71371(12) 0.34957(11) 0.0553(4) Uani 1 1 d . . . . .
N4 N 0.22198(14) 0.91010(13) 0.42597(11) 0.0583(4) Uani 1 1 d . . . . .
H4A H 0.168088 0.932653 0.462683 0.070 Uiso 1 1 calc R . . . .
H4B H 0.295282 0.908848 0.437043 0.070 Uiso 1 1 calc R . . . .
N8 N 0.01997(14) 1.19308(13) 0.26501(11) 0.0558(4) Uani 1 1 d . . . . .
O3 O 0.27036(18) 1.02211(13) 0.04455(13) 0.1017(7) Uani 1 1 d . . . . .
C20 C 0.40152(15) 0.88036(14) 0.29714(12) 0.0454(4) Uani 1 1 d . . . . .
C12 C 0.19183(15) 0.87701(14) 0.35171(12) 0.0453(4) Uani 1 1 d . . . . .
N1 N 0.49123(16) 0.71041(14) 0.07791(13) 0.0699(5) Uani 1 1 d . . . . .
N2 N 0.34890(17) 0.96779(14) 0.00935(13) 0.0706(5) Uani 1 1 d . . . . .
N9 N 0.2673(2) 1.14614(17) 0.43561(15) 0.0719(6) Uani 1 1 d . . . . .
O4 O 0.39677(18) 0.99587(14) -0.06093(12) 0.1030(7) Uani 1 1 d . . . . .
C15 C 0.49800(16) 0.80508(15) 0.33115(13) 0.0518(5) Uani 1 1 d . . . . .
C14 C 0.34543(17) 0.72507(15) 0.32947(13) 0.0497(5) Uani 1 1 d . . . . .
C38 C 0.15907(15) 1.27319(15) 0.31712(13) 0.0485(5) Uani 1 1 d . . . . .
C3 C 0.34129(16) 0.82156(14) 0.12754(13) 0.0487(5) Uani 1 1 d . . . . .
C45 C 0.04952(16) 1.28228(14) 0.37572(13) 0.0492(5) Uani 1 1 d . . . . .
C11 C 0.07826(15) 0.87599(14) 0.32841(13) 0.0498(5) Uani 1 1 d . . . . .
C2 C 0.38796(17) 0.86713(14) 0.05233(13) 0.0506(5) Uani 1 1 d . . . . .
C13 C 0.29391(15) 0.83654(14) 0.29185(12) 0.0447(4) Uani 1 1 d . . . . .
C4 C 0.24453(15) 0.85298(15) 0.19115(12) 0.0482(5) Uani 1 1 d . . . . .
H4 H 0.213597 0.924629 0.172556 0.058 Uiso 1 1 calc R . . . .
N5 N -0.08471(15) 0.94266(16) 0.43712(14) 0.0761(6) Uani 1 1 d . . . . .
C39 C 0.13161(17) 1.20708(15) 0.24904(13) 0.0512(5) Uani 1 1 d . . . . .
C40 C -0.03102(16) 1.23777(15) 0.33924(13) 0.0510(5) Uani 1 1 d . . . . .
N7 N -0.0607(2) 1.55815(16) 0.28792(17) 0.0832(6) Uani 1 1 d . . . . .
O7 O 0.0182(2) 1.55553(16) 0.34140(16) 0.1159(8) Uani 1 1 d . . . . .
C10 C 0.04217(16) 0.84405(16) 0.24560(14) 0.0556(5) Uani 1 1 d . . . . .
C28 C 0.05842(18) 1.42623(16) 0.20940(14) 0.0554(5) Uani 1 1 d . . . . .
C25 C -0.01253(16) 0.91234(16) 0.38896(14) 0.0568(5) Uani 1 1 d . . . . .
C37 C 0.27428(16) 1.22140(16) 0.36895(14) 0.0541(5) Uani 1 1 d . . . . .
C19 C 0.41473(17) 0.97660(15) 0.27376(13) 0.0554(5) Uani 1 1 d . . . . .
H19 H 0.350671 1.027469 0.250272 0.067 Uiso 1 1 calc R . . . .
C29 C 0.16803(16) 1.37803(15) 0.26621(13) 0.0527(5) Uani 1 1 d . . . . .
H29 H 0.172459 1.419045 0.313318 0.063 Uiso 1 1 calc R . . . .
C5 C 0.14008(16) 0.80242(17) 0.18482(13) 0.0561(5) Uani 1 1 d . . . . .
H5 H 0.168234 0.731368 0.208409 0.067 Uiso 1 1 calc R . . . .
N6 N -0.0641(2) 1.44207(17) 0.08705(15) 0.0827(6) Uani 1 1 d . . . . .
C30 C 0.28039(17) 1.37561(16) 0.20926(15) 0.0575(5) Uani 1 1 d . . . . .
H30 H 0.278119 1.333380 0.162794 0.069 Uiso 1 1 calc R . . . .
C1 C 0.48196(18) 0.79461(16) 0.02399(14) 0.0579(5) Uani 1 1 d . . . . .
C44 C 0.02096(18) 1.32887(16) 0.45052(14) 0.0578(5) Uani 1 1 d . . . . .
H44 H 0.075224 1.357637 0.476001 0.069 Uiso 1 1 calc R . . . .
C35 C 0.38864(18) 1.32996(17) 0.26962(15) 0.0610(6) Uani 1 1 d . . . . .
C36 C 0.37763(17) 1.25031(16) 0.34484(15) 0.0582(5) Uani 1 1 d . . . . .
C41 C -0.14231(18) 1.24098(17) 0.37530(15) 0.0626(6) Uani 1 1 d . . . . .
H41 H -0.196116 1.210888 0.350966 0.075 Uiso 1 1 calc R . . . .
C27 C -0.03808(18) 1.50031(16) 0.21548(15) 0.0616(6) Uani 1 1 d . . . . .
C43 C -0.0916(2) 1.33205(17) 0.48747(15) 0.0650(6) Uani 1 1 d . . . . .
H43 H -0.112591 1.362588 0.538581 0.078 Uiso 1 1 calc R . . . .
C42 C -0.17079(19) 1.29048(18) 0.44878(16) 0.0668(6) Uani 1 1 d . . . . .
H42 H -0.246414 1.295726 0.472765 0.080 Uiso 1 1 calc R . . . .
C18 C 0.52478(19) 0.99604(18) 0.28586(15) 0.0654(6) Uani 1 1 d . . . . .
H18 H 0.535234 1.060635 0.270073 0.078 Uiso 1 1 calc R . . . .
N10 N 0.56091(19) 1.1565(2) 0.44414(17) 0.1024(8) Uani 1 1 d . . . . .
C16 C 0.60833(18) 0.82330(19) 0.34272(16) 0.0687(6) Uani 1 1 d . . . . .
H16 H 0.673102 0.772182 0.364244 0.082 Uiso 1 1 calc R . . . .
O8 O -0.16097(19) 1.6072(2) 0.29279(18) 0.1381(9) Uani 1 1 d . . . . .
C50 C 0.4806(2) 1.1989(2) 0.39939(17) 0.0714(7) Uani 1 1 d . . . . .
C21 C 0.5415(2) 0.61681(16) 0.37722(16) 0.0684(6) Uani 1 1 d . . . . .
H21A H 0.612417 0.612943 0.340740 0.082 Uiso 1 1 calc R . . . .
H21B H 0.502401 0.565897 0.364069 0.082 Uiso 1 1 calc R . . . .
C22 C 0.5771(2) 0.59576(16) 0.47572(17) 0.0727(6) Uani 1 1 d . . . . .
H22 H 0.517874 0.610671 0.517810 0.087 Uiso 1 1 calc R . . . .
C26 C -0.1123(2) 1.50767(19) 0.13796(19) 0.0736(7) Uani 1 1 d . . . . .
C17 C 0.61925(19) 0.92095(19) 0.32103(17) 0.0701(6) Uani 1 1 d . . . . .
H17 H 0.692150 0.936039 0.330483 0.084 Uiso 1 1 calc R . . . .
C46 C -0.0382(2) 1.13726(18) 0.21120(17) 0.0727(6) Uani 1 1 d . . . . .
H46A H -0.063813 1.084877 0.252362 0.087 Uiso 1 1 calc R . . . .
H46B H 0.018778 1.106218 0.169907 0.087 Uiso 1 1 calc R . . . .
C31 C 0.2862(2) 1.47952(18) 0.15940(18) 0.0761(7) Uani 1 1 d . . . . .
H31A H 0.221148 1.503751 0.114735 0.091 Uiso 1 1 calc R . . . .
H31B H 0.277889 1.525006 0.203326 0.091 Uiso 1 1 calc R . . . .
C24 C 0.5664(2) 0.80231(19) -0.05320(17) 0.0827(8) Uani 1 1 d . . . . .
H24A H 0.618509 0.843774 -0.041348 0.124 Uiso 1 1 calc GR . . . .
H24B H 0.522398 0.830858 -0.109530 0.124 Uiso 1 1 calc GR . . . .
H24C H 0.612430 0.737240 -0.058268 0.124 Uiso 1 1 calc GR . . . .
C9 C -0.07051(19) 0.8515(2) 0.22277(18) 0.0810(7) Uani 1 1 d . . . . .
H9 H -0.127577 0.876103 0.263228 0.097 Uiso 1 1 calc R . . . .
C34 C 0.4893(2) 1.3623(2) 0.25503(19) 0.0816(7) Uani 1 1 d . . . . .
H34 H 0.554121 1.331711 0.294144 0.098 Uiso 1 1 calc R . . . .
C32 C 0.4036(2) 1.4763(2) 0.1112(2) 0.0846(8) Uani 1 1 d . . . . .
H32A H 0.412602 1.429996 0.067954 0.102 Uiso 1 1 calc R . . . .
H32B H 0.404426 1.541597 0.077161 0.102 Uiso 1 1 calc R . . . .
C47 C -0.1420(2) 1.2010(2) 0.15702(17) 0.0841(8) Uani 1 1 d . . . . .
H47 H -0.131758 1.259568 0.121288 0.101 Uiso 1 1 calc R . . . .
C6 C 0.0943(2) 0.8128(2) 0.08676(16) 0.0831(8) Uani 1 1 d . . . . .
H6A H 0.075278 0.882447 0.059027 0.100 Uiso 1 1 calc R . . . .
H6B H 0.155458 0.777658 0.050926 0.100 Uiso 1 1 calc R . . . .
C33 C 0.5045(3) 1.4445(2) 0.1800(2) 0.0980(9) Uani 1 1 d . . . . .
H33A H 0.512421 1.501343 0.207276 0.118 Uiso 1 1 calc R . . . .
H33B H 0.577550 1.422610 0.148559 0.118 Uiso 1 1 calc R . . . .
C7 C -0.0161(2) 0.7706(3) 0.0859(2) 0.0968(9) Uani 1 1 d . . . . .
H7A H -0.043117 0.775999 0.023002 0.116 Uiso 1 1 calc R . . . .
H7B H 0.003641 0.700625 0.112582 0.116 Uiso 1 1 calc R . . . .
C23 C 0.6846(3) 0.5581(2) 0.5078(3) 0.0961(9) Uani 1 1 d . . . . .
C8 C -0.1139(2) 0.8241(3) 0.1387(2) 0.1049(10) Uani 1 1 d . . . . .
H8A H -0.155973 0.884058 0.099435 0.126 Uiso 1 1 calc R . . . .
H8B H -0.169880 0.782269 0.155727 0.126 Uiso 1 1 calc R . . . .
C49 C -0.2290(2) 1.5763(2) 0.1085(2) 0.1143(11) Uani 1 1 d . . . . .
H49A H -0.258843 1.558132 0.054943 0.172 Uiso 1 1 calc GR . . . .
H49B H -0.218735 1.643308 0.094515 0.172 Uiso 1 1 calc GR . . . .
H49C H -0.284455 1.571571 0.157171 0.172 Uiso 1 1 calc GR . . . .
C48 C -0.2467(3) 1.1810(5) 0.1557(3) 0.1321(16) Uani 1 1 d . . . . .
H23A H 0.697(3) 0.544(2) 0.583(2) 0.132(11) Uiso 1 1 d . . . . .
H23B H 0.755(2) 0.542(2) 0.455(2) 0.106(10) Uiso 1 1 d . . . . .
H9A H 0.322(2) 1.1165(18) 0.4640(18) 0.076(8) Uiso 1 1 d . . . . .
H9B H 0.199(2) 1.1317(16) 0.4545(15) 0.069(7) Uiso 1 1 d . . . . .
H48A H -0.304(3) 1.238(3) 0.106(3) 0.168(15) Uiso 1 1 d . . . . .
H48B H -0.248(5) 1.108(4) 0.193(4) 0.26(3) Uiso 1 1 d . . . . .


_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 N1 1.426(2) . ?
O1 C3 1.333(2) . ?
O2 C14 1.215(2) . ?
O6 C39 1.211(2) . ?
O5 C28 1.337(2) . ?
O5 N6 1.415(2) . ?
N3 C15 1.412(3) . ?
N3 C14 1.355(2) . ?
N3 C21 1.454(2) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N4 C12 1.337(2) . ?
N8 C39 1.358(2) . ?
N8 C40 1.407(2) . ?
N8 C46 1.464(3) . ?
O3 N2 1.216(2) . ?
C20 C15 1.386(2) . ?
C20 C13 1.512(3) . ?
C20 C19 1.376(3) . ?
C12 C11 1.364(3) . ?
C12 C13 1.526(2) . ?
N1 C1 1.293(3) . ?
N2 O4 1.219(2) . ?
N2 C2 1.422(3) . ?
N9 C37 1.335(3) . ?
N9 H9A 0.76(3) . ?
N9 H9B 0.89(2) . ?
C15 C16 1.372(3) . ?
C14 C13 1.551(3) . ?
C38 C45 1.517(2) . ?
C38 C39 1.553(3) . ?
C38 C37 1.515(3) . ?
C38 C29 1.560(3) . ?
C3 C2 1.355(3) . ?
C3 C4 1.487(2) . ?
C45 C40 1.387(3) . ?
C45 C44 1.372(3) . ?
C11 C10 1.464(3) . ?
C11 C25 1.429(2) . ?
C2 C1 1.420(3) . ?
C13 C4 1.563(3) . ?
C4 H4 0.9800 . ?
C4 C5 1.540(3) . ?
N5 C25 1.142(2) . ?
C40 C41 1.379(3) . ?
N7 O7 1.204(3) . ?
N7 C27 1.431(3) . ?
N7 O8 1.215(3) . ?
C10 C5 1.507(3) . ?
C10 C9 1.326(3) . ?
C28 C29 1.491(3) . ?
C28 C27 1.355(3) . ?
C37 C36 1.368(3) . ?
C19 H19 0.9300 . ?
C19 C18 1.377(3) . ?
C29 H29 0.9800 . ?
C29 C30 1.534(3) . ?
C5 H5 0.9800 . ?
C5 C6 1.522(3) . ?
N6 C26 1.305(3) . ?
C30 H30 0.9800 . ?
C30 C35 1.501(3) . ?
C30 C31 1.534(3) . ?
C1 C24 1.496(3) . ?
C44 H44 0.9300 . ?
C44 C43 1.397(3) . ?
C35 C36 1.465(3) . ?
C35 C34 1.341(3) . ?
C36 C50 1.426(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.378(3) . ?
C27 C26 1.416(3) . ?
C43 H43 0.9300 . ?
C43 C42 1.364(3) . ?
C42 H42 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.374(3) . ?
N10 C50 1.136(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.481(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.298(3) . ?
C26 C49 1.492(3) . ?
C17 H17 0.9300 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.479(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.517(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C9 H9 0.9300 . ?
C9 C8 1.482(4) . ?
C34 H34 0.9300 . ?
C34 C33 1.499(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.498(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.302(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.522(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.494(4) . ?
C23 H23A 1.10(3) . ?
C23 H23B 1.12(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C48 H48A 1.09(4) . ?
C48 H48B 1.08(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O1 N1 109.61(14) . . ?
C28 O5 N6 110.48(17) . . ?
C15 N3 C21 125.32(17) . . ?
C14 N3 C15 111.72(16) . . ?
C14 N3 C21 122.65(18) . . ?
H4A N4 H4B 120.0 . . ?
C12 N4 H4A 120.0 . . ?
C12 N4 H4B 120.0 . . ?
C39 N8 C40 111.76(16) . . ?
C39 N8 C46 123.32(18) . . ?
C40 N8 C46 124.92(17) . . ?
C15 C20 C13 109.07(16) . . ?
C19 C20 C15 120.10(18) . . ?
C19 C20 C13 130.83(16) . . ?
N4 C12 C11 124.30(16) . . ?
N4 C12 C13 116.13(15) . . ?
C11 C12 C13 119.57(17) . . ?
C1 N1 O1 105.94(15) . . ?
O3 N2 O4 123.0(2) . . ?
O3 N2 C2 118.79(17) . . ?
O4 N2 C2 118.22(18) . . ?
C37 N9 H9A 121(2) . . ?
C37 N9 H9B 123.3(15) . . ?
H9A N9 H9B 115(2) . . ?
C20 C15 N3 109.49(16) . . ?
C16 C15 N3 128.68(19) . . ?
C16 C15 C20 121.8(2) . . ?
O2 C14 N3 125.56(18) . . ?
O2 C14 C13 126.53(17) . . ?
N3 C14 C13 107.91(17) . . ?
C45 C38 C39 101.56(15) . . ?
C45 C38 C29 109.80(15) . . ?
C39 C38 C29 111.42(16) . . ?
C37 C38 C45 114.53(15) . . ?
C37 C38 C39 108.93(15) . . ?
C37 C38 C29 110.33(15) . . ?
O1 C3 C2 107.66(16) . . ?
O1 C3 C4 117.14(16) . . ?
C2 C3 C4 135.20(18) . . ?
C40 C45 C38 108.85(16) . . ?
C44 C45 C38 130.61(18) . . ?
C44 C45 C40 120.46(18) . . ?
C12 C11 C10 125.42(16) . . ?
C12 C11 C25 116.59(18) . . ?
C25 C11 C10 117.96(17) . . ?
C3 C2 N2 126.49(17) . . ?
C3 C2 C1 106.80(18) . . ?
C1 C2 N2 126.70(17) . . ?
C20 C13 C12 114.14(15) . . ?
C20 C13 C14 101.80(14) . . ?
C20 C13 C4 111.60(14) . . ?
C12 C13 C14 109.30(14) . . ?
C12 C13 C4 107.89(14) . . ?
C14 C13 C4 112.09(15) . . ?
C3 C4 C13 110.89(14) . . ?
C3 C4 H4 107.2 . . ?
C3 C4 C5 112.55(16) . . ?
C13 C4 H4 107.2 . . ?
C5 C4 C13 111.60(15) . . ?
C5 C4 H4 107.2 . . ?
O6 C39 N8 125.85(19) . . ?
O6 C39 C38 126.29(18) . . ?
N8 C39 C38 107.85(15) . . ?
C45 C40 N8 109.64(16) . . ?
C41 C40 N8 129.03(19) . . ?
C41 C40 C45 121.33(19) . . ?
O7 N7 C27 119.7(2) . . ?
O7 N7 O8 123.0(2) . . ?
O8 N7 C27 117.3(3) . . ?
C11 C10 C5 116.83(16) . . ?
C9 C10 C11 122.94(19) . . ?
C9 C10 C5 120.2(2) . . ?
O5 C28 C29 116.89(18) . . ?
O5 C28 C27 107.16(19) . . ?
C27 C28 C29 135.9(2) . . ?
N5 C25 C11 179.0(2) . . ?
N9 C37 C38 115.70(18) . . ?
N9 C37 C36 123.9(2) . . ?
C36 C37 C38 120.35(19) . . ?
C20 C19 H19 120.7 . . ?
C20 C19 C18 118.65(19) . . ?
C18 C19 H19 120.7 . . ?
C38 C29 H29 107.1 . . ?
C28 C29 C38 110.57(16) . . ?
C28 C29 H29 107.1 . . ?
C28 C29 C30 111.62(16) . . ?
C30 C29 C38 112.88(16) . . ?
C30 C29 H29 107.1 . . ?
C4 C5 H5 107.9 . . ?
C10 C5 C4 109.22(17) . . ?
C10 C5 H5 107.9 . . ?
C10 C5 C6 111.03(17) . . ?
C6 C5 C4 112.70(17) . . ?
C6 C5 H5 107.9 . . ?
C26 N6 O5 105.26(19) . . ?
C29 C30 H30 108.0 . . ?
C29 C30 C31 111.69(17) . . ?
C35 C30 C29 109.89(17) . . ?
C35 C30 H30 108.0 . . ?
C35 C30 C31 111.06(18) . . ?
C31 C30 H30 108.0 . . ?
N1 C1 C2 109.99(17) . . ?
N1 C1 C24 119.14(19) . . ?
C2 C1 C24 130.9(2) . . ?
C45 C44 H44 120.8 . . ?
C45 C44 C43 118.4(2) . . ?
C43 C44 H44 120.8 . . ?
C36 C35 C30 116.72(17) . . ?
C34 C35 C30 120.8(2) . . ?
C34 C35 C36 122.5(2) . . ?
C37 C36 C35 125.01(19) . . ?
C37 C36 C50 116.1(2) . . ?
C50 C36 C35 118.86(19) . . ?
C40 C41 H41 121.3 . . ?
C42 C41 C40 117.5(2) . . ?
C42 C41 H41 121.3 . . ?
C28 C27 N7 126.0(2) . . ?
C28 C27 C26 106.9(2) . . ?
C26 C27 N7 127.0(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 C44 120.2(2) . . ?
C42 C43 H43 119.9 . . ?
C41 C42 H42 118.9 . . ?
C43 C42 C41 122.11(19) . . ?
C43 C42 H42 118.9 . . ?
C19 C18 H18 119.7 . . ?
C17 C18 C19 120.7(2) . . ?
C17 C18 H18 119.7 . . ?
C15 C16 H16 121.4 . . ?
C15 C16 C17 117.3(2) . . ?
C17 C16 H16 121.4 . . ?
N10 C50 C36 178.2(3) . . ?
N3 C21 H21A 108.8 . . ?
N3 C21 H21B 108.8 . . ?
N3 C21 C22 113.61(19) . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C21 C22 H22 117.5 . . ?
C23 C22 C21 125.1(3) . . ?
C23 C22 H22 117.5 . . ?
N6 C26 C27 110.2(2) . . ?
N6 C26 C49 119.2(3) . . ?
C27 C26 C49 130.6(3) . . ?
C18 C17 C16 121.5(2) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
N8 C46 H46A 109.1 . . ?
N8 C46 H46B 109.1 . . ?
N8 C46 C47 112.5(2) . . ?
H46A C46 H46B 107.8 . . ?
C47 C46 H46A 109.1 . . ?
C47 C46 H46B 109.1 . . ?
C30 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 C30 110.4(2) . . ?
C32 C31 H31A 109.6 . . ?
C32 C31 H31B 109.6 . . ?
C1 C24 H24A 109.5 . . ?
C1 C24 H24B 109.5 . . ?
C1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C10 C9 H9 117.0 . . ?
C10 C9 C8 126.0(2) . . ?
C8 C9 H9 117.0 . . ?
C35 C34 H34 117.7 . . ?
C35 C34 C33 124.5(3) . . ?
C33 C34 H34 117.7 . . ?
C31 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 C31 110.1(2) . . ?
C33 C32 H32A 109.6 . . ?
C33 C32 H32B 109.6 . . ?
C46 C47 H47 117.6 . . ?
C48 C47 C46 124.7(4) . . ?
C48 C47 H47 117.6 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 C5 110.2(2) . . ?
C7 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C32 C33 C34 113.5(2) . . ?
C32 C33 H33A 108.9 . . ?
C32 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 C6 111.5(2) . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C22 C23 H23A 116.6(17) . . ?
C22 C23 H23B 116.0(14) . . ?
H23A C23 H23B 127(2) . . ?
C9 C8 C7 112.9(2) . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C26 C49 H49A 109.5 . . ?
C26 C49 H49B 109.5 . . ?
C26 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C48 H48A 109(2) . . ?
C47 C48 H48B 113(3) . . ?
H48A C48 H48B 137(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.410
_oxdiff_exptl_absorpt_empirical_full_min 0.628
