# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_test_1
_database_code_depnum_ccdc_archive 'CCDC 2130222'
loop_
_audit_author_name
_audit_author_address
'Sumit Garai'
;IISER KOLKATA
India
;
_audit_update_record             
;
2021-12-21 deposited with the CCDC.	2022-06-16 downloaded from the CCDC.
;
_audit_creation_date             2021-12-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H16 N4 O'
_chemical_formula_sum            'C18 H16 N4 O'
_chemical_formula_weight         304.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H16 N4 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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.4867(3)
_cell_length_b                   12.6562(5)
_cell_length_c                   14.6198(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.911(4)
_cell_angle_gamma                90
_cell_volume                     1551.35(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5143
_cell_measurement_temperature    295.9(6)
_cell_measurement_theta_max      27.2240
_cell_measurement_theta_min      2.1220
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.997
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13574
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.649
_diffrn_reflns_theta_min         2.140
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.9(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00 103.00   1.00   22.00    --   26.72  57.00  90.00  114
  2  ω    -29.00 108.00   1.00   22.00    --   26.72  38.00-120.00  137
  3  ω    -11.00 103.00   1.00   22.00    --   26.72  57.00 -30.00  114
  4  ω     35.00 121.00   1.00   22.00    --   26.72 178.00  90.00   86
  5  ω    -49.00  31.00   1.00   22.00    --   26.72 -57.00-150.00   80
  6  ω     35.00 121.00   1.00   22.00    --   26.72 178.00 -90.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0280756000
_diffrn_orient_matrix_UB_12      -0.0461077000
_diffrn_orient_matrix_UB_13      0.0198137000
_diffrn_orient_matrix_UB_21      -0.0657353000
_diffrn_orient_matrix_UB_22      -0.0021250000
_diffrn_orient_matrix_UB_23      -0.0364514000
_diffrn_orient_matrix_UB_31      0.0453174000
_diffrn_orient_matrix_UB_32      -0.0317095000
_diffrn_orient_matrix_UB_33      -0.0263203000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2647
_reflns_number_total             3335
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0535
_refine_ls_restrained_S_all      1.174
_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)+(0.0468P)²+0.5846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1517
_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
2.a Ternary CH refined with riding coordinates:
 C004(H004), C008(H008), C009(H009)
2.b Secondary CH2 refined with riding coordinates:
 C00E(H00A,H00B), C00H(H00D,H00E), C00K(H00F,H00G)
2.c Aromatic/amide H refined with riding coordinates:
 N002(H002), C00C(H00C), C00I(H00I), C00J(H00J), C00L(H00L), C00M(H00M),
 C00N(H00N)
;
_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
O001 O 0.82781(19) 0.28885(14) 0.24311(10) 0.0626(5) Uani 1 1 d . . . . .
N002 N 0.74401(19) 0.39480(13) 0.35071(10) 0.0416(4) Uani 1 1 d . . . . .
H002 H 0.677171 0.444406 0.356805 0.050 Uiso 1 1 calc R U . . .
N003 N 0.7106(2) 0.50212(15) 0.50256(11) 0.0487(4) Uani 1 1 d . . . . .
C004 C 0.5932(2) 0.39212(15) 0.19683(12) 0.0378(4) Uani 1 1 d . . . . .
H004 H 0.530698 0.445967 0.223422 0.045 Uiso 1 1 calc R U . . .
C005 C 0.7340(2) 0.35366(15) 0.26447(13) 0.0397(4) Uani 1 1 d . . . . .
C006 C 0.8248(2) 0.42553(16) 0.51238(12) 0.0417(5) Uani 1 1 d . . . . .
C007 C 0.8483(2) 0.36778(16) 0.43161(12) 0.0400(4) Uani 1 1 d . . . . .
C008 C 0.6303(2) 0.42311(16) 0.09919(12) 0.0415(4) Uani 1 1 d . . . . .
H008 H 0.554757 0.477660 0.072721 0.050 Uiso 1 1 calc R U . . .
C009 C 0.4873(2) 0.30141(16) 0.14730(14) 0.0452(5) Uani 1 1 d . . . . .
H009 H 0.376480 0.325500 0.132885 0.054 Uiso 1 1 calc R U . . .
C00A C 0.9188(2) 0.40040(18) 0.59818(13) 0.0489(5) Uani 1 1 d . . . . .
N00B N 0.8005(3) 0.4887(2) -0.08906(15) 0.0791(7) Uani 1 1 d . . . . .
C00C C 0.9629(2) 0.29127(18) 0.43708(15) 0.0512(5) Uani 1 1 d . . . . .
H00C H 0.980154 0.254928 0.384234 0.061 Uiso 1 1 calc R U . . .
N00D N 0.3435(3) 0.1830(2) 0.33094(17) 0.0813(7) Uani 1 1 d . . . . .
C00E C 0.7978(2) 0.45579(19) 0.08623(14) 0.0517(5) Uani 1 1 d . . . . .
H00A H 0.827930 0.519928 0.120896 0.062 Uiso 1 1 calc R U . . .
H00B H 0.873016 0.400724 0.109425 0.062 Uiso 1 1 calc R U . . .
C00F C 0.8027(3) 0.47383(19) -0.01251(16) 0.0542(6) Uani 1 1 d . . . . .
C00G C 0.4105(3) 0.18488(18) 0.26922(18) 0.0578(6) Uani 1 1 d . . . . .
C00H C 0.5700(3) 0.31496(19) 0.06167(14) 0.0567(6) Uani 1 1 d . . . . .
H00D H 0.654303 0.264081 0.058016 0.068 Uiso 1 1 calc R U . . .
H00E H 0.496895 0.318448 0.003773 0.068 Uiso 1 1 calc R U . . .
C00I C 0.6909(3) 0.5554(2) 0.57736(16) 0.0619(6) Uani 1 1 d . . . . .
H00I H 0.615314 0.609174 0.571306 0.074 Uiso 1 1 calc R U . . .
C00J C 1.0329(3) 0.3198(2) 0.60161(16) 0.0627(7) Uani 1 1 d . . . . .
H00J H 1.093910 0.301887 0.657911 0.075 Uiso 1 1 calc R U . . .
C00K C 0.4915(3) 0.19027(18) 0.18837(17) 0.0588(6) Uani 1 1 d . . . . .
H00F H 0.441036 0.141466 0.141654 0.071 Uiso 1 1 calc R U . . .
H00G H 0.601649 0.168473 0.205879 0.071 Uiso 1 1 calc R U . . .
C00L C 1.0550(3) 0.2678(2) 0.52370(17) 0.0616(6) Uani 1 1 d . . . . .
H00L H 1.132602 0.215463 0.527260 0.074 Uiso 1 1 calc R U . . .
C00M C 0.8879(3) 0.4591(2) 0.67588(15) 0.0642(7) Uani 1 1 d . . . . .
H00M H 0.944387 0.444435 0.734228 0.077 Uiso 1 1 calc R U . . .
C00N C 0.7771(4) 0.5360(2) 0.66553(16) 0.0689(8) Uani 1 1 d . . . . .
H00N H 0.757918 0.575716 0.716183 0.083 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C005 1.217(2) . ?
N002 H002 0.8600 . ?
N002 C005 1.355(2) . ?
N002 C007 1.405(2) . ?
N003 C006 1.363(3) . ?
N003 C00I 1.317(3) . ?
C004 H004 0.9800 . ?
C004 C005 1.509(3) . ?
C004 C008 1.559(2) . ?
C004 C009 1.565(3) . ?
C006 C007 1.429(3) . ?
C006 C00A 1.414(3) . ?
C007 C00C 1.366(3) . ?
C008 H008 0.9800 . ?
C008 C00E 1.521(3) . ?
C008 C00H 1.533(3) . ?
C009 H009 0.9800 . ?
C009 C00H 1.537(3) . ?
C009 C00K 1.528(3) . ?
C00A C00J 1.402(3) . ?
C00A C00M 1.415(3) . ?
N00B C00F 1.132(3) . ?
C00C H00C 0.9300 . ?
C00C C00L 1.413(3) . ?
N00D C00G 1.139(3) . ?
C00E H00A 0.9700 . ?
C00E H00B 0.9700 . ?
C00E C00F 1.468(3) . ?
C00G C00K 1.458(4) . ?
C00H H00D 0.9700 . ?
C00H H00E 0.9700 . ?
C00I H00I 0.9300 . ?
C00I C00N 1.402(4) . ?
C00J H00J 0.9300 . ?
C00J C00L 1.353(4) . ?
C00K H00F 0.9700 . ?
C00K H00G 0.9700 . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00N 1.346(4) . ?
C00N H00N 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
C005 N002 H002 115.5 . . ?
C005 N002 C007 129.08(17) . . ?
C007 N002 H002 115.5 . . ?
C00I N003 C006 117.2(2) . . ?
C005 C004 H004 112.7 . . ?
C005 C004 C008 115.41(15) . . ?
C005 C004 C009 113.98(16) . . ?
C008 C004 H004 112.7 . . ?
C008 C004 C009 86.78(14) . . ?
C009 C004 H004 112.7 . . ?
O001 C005 N002 123.28(17) . . ?
O001 C005 C004 122.18(17) . . ?
N002 C005 C004 114.51(16) . . ?
N003 C006 C007 117.69(17) . . ?
N003 C006 C00A 123.19(19) . . ?
C00A C006 C007 119.1(2) . . ?
N002 C007 C006 114.90(17) . . ?
C00C C007 N002 124.86(18) . . ?
C00C C007 C006 120.22(18) . . ?
C004 C008 H008 109.0 . . ?
C00E C008 C004 120.53(16) . . ?
C00E C008 H008 109.0 . . ?
C00E C008 C00H 117.71(18) . . ?
C00H C008 C004 89.97(15) . . ?
C00H C008 H008 109.0 . . ?
C004 C009 H009 109.5 . . ?
C00H C009 C004 89.60(15) . . ?
C00H C009 H009 109.5 . . ?
C00K C009 C004 121.12(18) . . ?
C00K C009 H009 109.5 . . ?
C00K C009 C00H 115.91(19) . . ?
C006 C00A C00M 116.4(2) . . ?
C00J C00A C006 119.1(2) . . ?
C00J C00A C00M 124.5(2) . . ?
C007 C00C H00C 120.3 . . ?
C007 C00C C00L 119.4(2) . . ?
C00L C00C H00C 120.3 . . ?
C008 C00E H00A 109.8 . . ?
C008 C00E H00B 109.8 . . ?
H00A C00E H00B 108.2 . . ?
C00F C00E C008 109.51(18) . . ?
C00F C00E H00A 109.8 . . ?
C00F C00E H00B 109.8 . . ?
N00B C00F C00E 177.4(2) . . ?
N00D C00G C00K 177.7(3) . . ?
C008 C00H C009 88.70(15) . . ?
C008 C00H H00D 113.9 . . ?
C008 C00H H00E 113.9 . . ?
C009 C00H H00D 113.9 . . ?
C009 C00H H00E 113.9 . . ?
H00D C00H H00E 111.1 . . ?
N003 C00I H00I 118.0 . . ?
N003 C00I C00N 124.0(3) . . ?
C00N C00I H00I 118.0 . . ?
C00A C00J H00J 119.7 . . ?
C00L C00J C00A 120.6(2) . . ?
C00L C00J H00J 119.7 . . ?
C009 C00K H00F 109.2 . . ?
C009 C00K H00G 109.2 . . ?
C00G C00K C009 112.11(19) . . ?
C00G C00K H00F 109.2 . . ?
C00G C00K H00G 109.2 . . ?
H00F C00K H00G 107.9 . . ?
C00C C00L H00L 119.2 . . ?
C00J C00L C00C 121.5(2) . . ?
C00J C00L H00L 119.2 . . ?
C00A C00M H00M 119.9 . . ?
C00N C00M C00A 120.2(2) . . ?
C00N C00M H00M 119.9 . . ?
C00I C00N H00N 120.5 . . ?
C00M C00N C00I 119.1(2) . . ?
C00M C00N H00N 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N002 C007 C00C C00L -176.77(19) . . . . ?
N003 C006 C007 N002 -2.4(2) . . . . ?
N003 C006 C007 C00C 178.94(18) . . . . ?
N003 C006 C00A C00J 179.60(19) . . . . ?
N003 C006 C00A C00M 0.4(3) . . . . ?
N003 C00I C00N C00M 0.5(4) . . . . ?
C004 C008 C00E C00F 176.22(19) . . . . ?
C004 C008 C00H C009 16.89(16) . . . . ?
C004 C009 C00H C008 -16.82(15) . . . . ?
C004 C009 C00K C00G 73.4(3) . . . . ?
C005 N002 C007 C006 -178.69(18) . . . . ?
C005 N002 C007 C00C -0.1(3) . . . . ?
C005 C004 C008 C00E -24.2(3) . . . . ?
C005 C004 C008 C00H 98.48(18) . . . . ?
C005 C004 C009 C00H -99.90(18) . . . . ?
C005 C004 C009 C00K 20.5(3) . . . . ?
C006 N003 C00I C00N -1.7(3) . . . . ?
C006 C007 C00C C00L 1.7(3) . . . . ?
C006 C00A C00J C00L 1.1(3) . . . . ?
C006 C00A C00M C00N -1.7(3) . . . . ?
C007 N002 C005 O001 -5.8(3) . . . . ?
C007 N002 C005 C004 172.35(18) . . . . ?
C007 C006 C00A C00J 0.3(3) . . . . ?
C007 C006 C00A C00M -178.88(17) . . . . ?
C007 C00C C00L C00J -0.3(4) . . . . ?
C008 C004 C005 O001 -46.4(3) . . . . ?
C008 C004 C005 N002 135.41(18) . . . . ?
C008 C004 C009 C00H 16.56(16) . . . . ?
C008 C004 C009 C00K 136.97(19) . . . . ?
C009 C004 C005 O001 51.8(3) . . . . ?
C009 C004 C005 N002 -126.36(18) . . . . ?
C009 C004 C008 C00E -139.25(19) . . . . ?
C009 C004 C008 C00H -16.60(16) . . . . ?
C00A C006 C007 N002 176.93(16) . . . . ?
C00A C006 C007 C00C -1.7(3) . . . . ?
C00A C00J C00L C00C -1.1(4) . . . . ?
C00A C00M C00N C00I 1.3(4) . . . . ?
C00E C008 C00H C009 141.89(18) . . . . ?
C00H C008 C00E C00F 68.2(2) . . . . ?
C00H C009 C00K C00G 179.94(19) . . . . ?
C00I N003 C006 C007 -179.48(18) . . . . ?
C00I N003 C006 C00A 1.2(3) . . . . ?
C00J C00A C00M C00N 179.2(2) . . . . ?
C00K C009 C00H C008 -141.66(19) . . . . ?
C00M C00A C00J C00L -179.8(2) . . . . ?

_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 1.761
_oxdiff_exptl_absorpt_empirical_full_min 0.640
####################################################################### 
# 
# 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_sgmcn
_database_code_depnum_ccdc_archive 'CCDC 2152414'
loop_
_audit_author_name
_audit_author_address
'Sumit Garai'
;Indian Institute of Science Education and Research Kolkata
India
;
_audit_update_record             
;
2022-02-16 deposited with the CCDC.	2022-06-16 downloaded from the CCDC.
;
_audit_creation_date             2022-02-16
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H20 N4 O3'
_chemical_formula_sum            'C28 H20 N4 O3'
_chemical_formula_weight         460.48
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
_chemical_oxdiff_usercomment     100K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   6.74610(10)
_cell_length_b                   15.1159(3)
_cell_length_c                   22.0277(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2246.24(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7340
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      67.9760
_cell_measurement_theta_min      3.4780
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9827
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.216
_diffrn_reflns_theta_min         3.546
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00  28.00   0.50    1.50    --  -40.33  32.00 -39.00  130
  2  ω    -44.00 -15.00   0.50    4.00    --  -82.50  42.00-120.00   58
  3  ω    -56.00 -30.00   0.50    4.00    --  -82.50 125.00-179.00   52
  4  ω    -87.00 -12.00   0.50    1.50    --  -40.33 125.00-179.00  150
  5  ω     67.00  93.00   0.50    1.50    --   40.33  32.00 -39.00   52
  6  ω     84.00 137.00   0.50    4.00    --   96.67  32.00 -39.00  106
  7  ω    106.00 170.00   0.50    4.00    --   96.67  96.00-150.00  128
  8  ω     97.00 161.00   0.50    4.00    --   96.67 125.00-179.00  128
  9  ω     30.00  56.00   0.50    4.00    --   96.67 -50.00-180.00   52
 10  ω     30.00  56.00   0.50    4.00    --   96.67 -50.00-120.00   52
 11  ω     30.00  55.00   0.50    4.00    --   96.67 -50.00 -90.00   50
 12  ω     33.00  62.00   0.50    4.00    --   96.67 -59.00 -60.00   58
 13  ω     46.00 107.00   0.50    4.00    --   96.67 -91.00  -7.00  122
 14  ω     62.00  87.00   0.50    4.00    --   96.67-147.00 -63.00   50
 15  ω     60.00  94.00   0.50    1.50    --   40.33-147.00 -63.00   68
 16  ω     31.00  56.00   0.50    4.00    --   96.67 -50.00  60.00   50
 17  ω     51.00  81.00   0.50    4.00    --   96.67 -68.00 120.00   60
 18  ω     40.00  68.00   0.50    4.00    --   96.67 -59.00 150.00   56
 19  ω     31.00  57.00   0.50    4.00    --   96.67 -50.00 120.00   52
 20  ω     39.00  64.00   0.50    1.50    --   40.33-125.00 102.00   50
 21  ω      5.00  31.00   0.50    1.50    --   40.33 -32.00 161.00   52
 22  ω    124.00 150.00   0.50    4.00    --   96.67  91.00 105.00   52
 23  ω     23.00 104.00   0.50    1.50    --   40.33  50.00-180.00  162
 24  ω    -70.00 -45.00   0.50    4.00    --  -82.50  91.00 105.00   50
 25  ω    -72.00  31.00   0.50    1.50    --  -40.33  91.00 105.00  206
 26  ω    -74.00 -27.00   0.50    1.50    --  -40.33 -32.00 161.00   94
 27  ω   -118.00 -92.00   0.50    4.00    --  -82.50 -32.00 161.00   52
 28  ω   -134.00-109.00   0.50    4.00    --  -82.50 -91.00  -7.00   50
 29  ω   -128.00-103.00   0.50    4.00    --  -82.50-147.00 -63.00   50
 30  ω   -102.00 -24.00   0.50    1.50    --  -40.33 147.00 -13.00  156
 31  ω    -87.00 -62.00   0.50    4.00    --  -82.50 147.00 -13.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1367020000
_diffrn_orient_matrix_UB_12      -0.0790940000
_diffrn_orient_matrix_UB_13      -0.0139040000
_diffrn_orient_matrix_UB_21      -0.1585422000
_diffrn_orient_matrix_UB_22      0.0638631000
_diffrn_orient_matrix_UB_23      -0.0248399000
_diffrn_orient_matrix_UB_31      0.0914232000
_diffrn_orient_matrix_UB_32      -0.0075766000
_diffrn_orient_matrix_UB_33      -0.0638410000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.729
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                3421
_reflns_number_total             3690
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       0.0018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3690
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.042
_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)+(0.0480P)²+0.1014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0858
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H006(0.024) H00B(0.023) H00E(0.027) H00G(0.03) H00I(0.031)
 H00J(0.029) H00L(0.03) H00M(0.029) H00O(0.031) H00P(0.031) H00Q(0.034)
 H00R(0.03) H00S(0.025) H00A(0.031) H00C(0.031) H00U(0.03) H00V(0.034)
 H00W(0.034) H00X(0.035) H00Z(0.038)
 Fixed X: H006(-0.393273) H00B(-0.615938) H00E(-0.389704) H00G(-0.40251) H00I(-
 0.407782) H00J(-0.414514) H00L(-0.496891) H00M(-0.744505) H00O(-0.417632)
 H00P(0.120095) H00Q(-0.233593) H00R(-0.179099) H00S(-0.314381) H00A(-0.604923)
 H00C(-0.740842) H00U(-0.395011) H00V(0.068398) H00W(-0.752784) H00X(-0.190565)
 H00Z(-0.472225)
 Fixed Y: H006(-0.636986) H00B(-0.488827) H00E(-0.602871) H00G(-0.864044)
 H00I(-0.882294) H00J(-0.976306) H00L(-0.596405) H00M(-0.366798) H00O(-
 1.002338) H00P(-0.479432) H00Q(-0.58095) H00R(-0.281084) H00S(-0.363728) H00A(-
 0.37332) H00C(-0.348806) H00U(-0.718578) H00V(-0.523079) H00W(-0.306857) H00X(-
 0.219741) H00Z(-0.237233)
 Fixed Z: H006(-0.41868) H00B(-0.398329) H00E(-0.576996) H00G(-0.618674) H00I(-
 0.36144) H00J(-0.532159) H00L(-0.17683) H00M(-0.331139) H00O(-0.428188) H00P(-
 0.24075) H00Q(-0.108052) H00R(-0.350607) H00S(-0.429961) H00A(-0.493754) H00C(-
 0.436475) H00U(-0.64837) H00V(-0.139121) H00W(-0.233089) H00X(-0.252999) H00Z(-
 0.193189)
;
_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
O001 O -0.0516(2) -0.45967(11) -0.36760(6) 0.0240(4) Uani 1 1 d . . . . .
O002 O -0.6539(2) -0.56334(11) -0.30356(7) 0.0243(4) Uani 1 1 d . . . . .
O003 O -0.4015(3) -0.48987(10) -0.51162(6) 0.0266(4) Uani 1 1 d . . . . .
N004 N -0.3710(3) -0.51139(11) -0.35075(7) 0.0187(4) Uani 1 1 d . . . . .
N005 N -0.4008(3) -0.78728(12) -0.42132(8) 0.0209(4) Uani 1 1 d . . . . .
N006 N -0.4007(3) -0.61737(12) -0.45622(8) 0.0198(4) Uani 1 1 d . . . . .
H006 H -0.393273 -0.636986 -0.418680 0.024 Uiso 1 1 calc R U . . .
N007 N -0.5429(4) -0.17247(14) -0.47549(10) 0.0388(6) Uani 1 1 d . . . . .
C008 C -0.4155(3) -0.52865(14) -0.46325(9) 0.0199(5) Uani 1 1 d . . . . .
C009 C -0.4801(3) -0.54369(14) -0.30076(9) 0.0199(5) Uani 1 1 d . . . . .
C00A C -0.3960(3) -0.68173(14) -0.50246(9) 0.0187(5) Uani 1 1 d . . . . .
C00B C -0.4713(4) -0.47801(14) -0.40489(9) 0.0188(5) Uani 1 1 d . . . . .
H00B H -0.615938 -0.488827 -0.398329 0.023 Uiso 1 1 calc R U . . .
C00C C -0.4030(3) -0.84047(15) -0.52621(10) 0.0217(5) Uani 1 1 d . . . . .
C00D C -0.1598(3) -0.51290(15) -0.26778(9) 0.0211(5) Uani 1 1 d . . . . .
C00E C -0.3934(4) -0.66259(15) -0.56361(10) 0.0226(5) Uani 1 1 d . . . . .
H00E H -0.389704 -0.602871 -0.576996 0.027 Uiso 1 1 calc R U . . .
C00F C -0.4592(4) -0.33175(14) -0.35005(10) 0.0220(5) Uani 1 1 d . . . . .
C00G C -0.4008(4) -0.81852(16) -0.58894(10) 0.0248(5) Uani 1 1 d . . . . .
H00G H -0.402510 -0.864044 -0.618674 0.030 Uiso 1 1 calc R U . . .
C00H C -0.3985(3) -0.77160(14) -0.48247(10) 0.0190(4) Uani 1 1 d . . . . .
C00I C -0.4070(4) -0.87064(15) -0.40382(10) 0.0256(5) Uani 1 1 d . . . . .
H00I H -0.407782 -0.882294 -0.361440 0.031 Uiso 1 1 calc R U . . .
C00J C -0.4107(3) -0.92820(15) -0.50443(10) 0.0241(5) Uani 1 1 d . . . . .
H00J H -0.414514 -0.976306 -0.532159 0.029 Uiso 1 1 calc R U . . .
C00K C -0.1753(3) -0.49008(14) -0.33378(10) 0.0203(5) Uani 1 1 d . . . . .
C00L C -0.3733(4) -0.57253(15) -0.18939(10) 0.0248(5) Uani 1 1 d . . . . .
H00L H -0.496891 -0.596405 -0.176830 0.030 Uiso 1 1 calc R U . . .
C00M C -0.6306(4) -0.33805(14) -0.31517(10) 0.0244(5) Uani 1 1 d . . . . .
H00M H -0.744505 -0.366798 -0.331139 0.029 Uiso 1 1 calc R U . . .
C00N C -0.3420(4) -0.54538(14) -0.24884(9) 0.0214(5) Uani 1 1 d . . . . .
C00O C -0.4126(4) -0.94365(15) -0.44354(10) 0.0254(5) Uani 1 1 d . . . . .
H00O H -0.417632 -1.002338 -0.428188 0.031 Uiso 1 1 calc R U . . .
C00P C -0.0036(4) -0.50293(16) -0.22794(10) 0.0261(5) Uani 1 1 d . . . . .
H00P H 0.120095 -0.479432 -0.240750 0.031 Uiso 1 1 calc R U . . .
C00Q C -0.2168(4) -0.56340(17) -0.14914(10) 0.0282(5) Uani 1 1 d . . . . .
H00Q H -0.233593 -0.580950 -0.108052 0.034 Uiso 1 1 calc R U . . .
C00R C -0.2957(4) -0.28700(15) -0.32675(10) 0.0247(5) Uani 1 1 d . . . . .
H00R H -0.179099 -0.281084 -0.350607 0.030 Uiso 1 1 calc R U . . .
C00S C -0.4474(4) -0.37626(14) -0.41187(9) 0.0210(5) Uani 1 1 d . . . . .
H00S H -0.314381 -0.363728 -0.429961 0.025 Uiso 1 1 calc R U . . .
C00T C -0.6085(4) -0.34022(15) -0.45499(10) 0.0255(5) Uani 1 1 d . . . . .
H00A H -0.604923 -0.373320 -0.493754 0.031 Uiso 1 1 calc R U . . .
H00C H -0.740842 -0.348806 -0.436475 0.031 Uiso 1 1 calc R U . . .
C00U C -0.3963(4) -0.73236(15) -0.60629(10) 0.0247(5) Uani 1 1 d . . . . .
H00U H -0.395011 -0.718578 -0.648370 0.030 Uiso 1 1 calc R U . . .
C00V C -0.0358(4) -0.52901(17) -0.16783(10) 0.0285(6) Uani 1 1 d . . . . .
H00V H 0.068398 -0.523079 -0.139121 0.034 Uiso 1 1 calc R U . . .
C00W C -0.6357(4) -0.30225(15) -0.25683(11) 0.0286(6) Uani 1 1 d . . . . .
H00W H -0.752784 -0.306857 -0.233089 0.034 Uiso 1 1 calc R U . . .
C00X C -0.3021(4) -0.25076(15) -0.26849(11) 0.0292(6) Uani 1 1 d . . . . .
H00X H -0.190565 -0.219741 -0.252999 0.035 Uiso 1 1 calc R U . . .
C00Y C -0.5760(4) -0.24596(16) -0.46676(11) 0.0283(5) Uani 1 1 d . . . . .
C00Z C -0.4699(5) -0.25991(15) -0.23341(11) 0.0314(6) Uani 1 1 d . . . . .
H00Z H -0.472225 -0.237233 -0.193189 0.038 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00K 1.210(3) . ?
O002 C009 1.211(3) . ?
O003 C008 1.220(2) . ?
N004 C009 1.412(3) . ?
N004 C00B 1.461(3) . ?
N004 C00K 1.409(3) . ?
N005 C00H 1.368(3) . ?
N005 C00I 1.318(3) . ?
N006 H006 0.8800 . ?
N006 C008 1.354(3) . ?
N006 C00A 1.409(3) . ?
N007 C00Y 1.149(3) . ?
C008 C00B 1.543(3) . ?
C009 C00N 1.475(3) . ?
C00A C00E 1.378(3) . ?
C00A C00H 1.428(3) . ?
C00B H00B 1.0000 . ?
C00B C00S 1.554(3) . ?
C00C C00G 1.421(3) . ?
C00C C00H 1.419(3) . ?
C00C C00J 1.411(3) . ?
C00D C00K 1.498(3) . ?
C00D C00N 1.388(3) . ?
C00D C00P 1.379(3) . ?
C00E H00E 0.9500 . ?
C00E C00U 1.413(3) . ?
C00F C00M 1.392(3) . ?
C00F C00R 1.392(3) . ?
C00F C00S 1.521(3) . ?
C00G H00G 0.9500 . ?
C00G C00U 1.358(3) . ?
C00I H00I 0.9500 . ?
C00I C00O 1.409(3) . ?
C00J H00J 0.9500 . ?
C00J C00O 1.362(3) . ?
C00L H00L 0.9500 . ?
C00L C00N 1.388(3) . ?
C00L C00Q 1.385(3) . ?
C00M H00M 0.9500 . ?
C00M C00W 1.395(3) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C00V 1.399(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C00V 1.389(4) . ?
C00R H00R 0.9500 . ?
C00R C00X 1.396(3) . ?
C00S H00S 1.0000 . ?
C00S C00T 1.543(3) . ?
C00T H00A 0.9900 . ?
C00T H00C 0.9900 . ?
C00T C00Y 1.465(3) . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00W C00Z 1.388(4) . ?
C00X H00X 0.9500 . ?
C00X C00Z 1.378(4) . ?
C00Z H00Z 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C009 N004 C00B 121.00(19) . . ?
C00K N004 C009 111.12(17) . . ?
C00K N004 C00B 124.84(18) . . ?
C00I N005 C00H 117.00(19) . . ?
C008 N006 H006 116.5 . . ?
C008 N006 C00A 127.10(18) . . ?
C00A N006 H006 116.5 . . ?
O003 C008 N006 124.77(19) . . ?
O003 C008 C00B 120.55(18) . . ?
N006 C008 C00B 114.48(18) . . ?
O002 C009 N004 123.3(2) . . ?
O002 C009 C00N 130.3(2) . . ?
N004 C009 C00N 106.36(19) . . ?
N006 C00A C00H 115.70(17) . . ?
C00E C00A N006 124.2(2) . . ?
C00E C00A C00H 120.09(19) . . ?
N004 C00B C008 113.33(17) . . ?
N004 C00B H00B 106.1 . . ?
N004 C00B C00S 111.99(18) . . ?
C008 C00B H00B 106.1 . . ?
C008 C00B C00S 112.55(17) . . ?
C00S C00B H00B 106.1 . . ?
C00H C00C C00G 119.3(2) . . ?
C00J C00C C00G 123.4(2) . . ?
C00J C00C C00H 117.35(19) . . ?
C00N C00D C00K 108.1(2) . . ?
C00P C00D C00K 130.2(2) . . ?
C00P C00D C00N 121.6(2) . . ?
C00A C00E H00E 120.2 . . ?
C00A C00E C00U 119.6(2) . . ?
C00U C00E H00E 120.2 . . ?
C00M C00F C00R 119.2(2) . . ?
C00M C00F C00S 120.5(2) . . ?
C00R C00F C00S 120.2(2) . . ?
C00C C00G H00G 120.1 . . ?
C00U C00G C00C 119.9(2) . . ?
C00U C00G H00G 120.1 . . ?
N005 C00H C00A 117.94(19) . . ?
N005 C00H C00C 122.8(2) . . ?
C00C C00H C00A 119.26(19) . . ?
N005 C00I H00I 117.7 . . ?
N005 C00I C00O 124.6(2) . . ?
C00O C00I H00I 117.7 . . ?
C00C C00J H00J 120.1 . . ?
C00O C00J C00C 119.8(2) . . ?
C00O C00J H00J 120.1 . . ?
O001 C00K N004 124.75(19) . . ?
O001 C00K C00D 129.6(2) . . ?
N004 C00K C00D 105.69(18) . . ?
C00N C00L H00L 121.4 . . ?
C00Q C00L H00L 121.4 . . ?
C00Q C00L C00N 117.3(2) . . ?
C00F C00M H00M 119.9 . . ?
C00F C00M C00W 120.1(2) . . ?
C00W C00M H00M 119.9 . . ?
C00D C00N C009 108.67(18) . . ?
C00D C00N C00L 121.5(2) . . ?
C00L C00N C009 129.8(2) . . ?
C00I C00O H00O 120.7 . . ?
C00J C00O C00I 118.5(2) . . ?
C00J C00O H00O 120.7 . . ?
C00D C00P H00P 121.5 . . ?
C00D C00P C00V 116.9(2) . . ?
C00V C00P H00P 121.5 . . ?
C00L C00Q H00Q 119.4 . . ?
C00L C00Q C00V 121.1(2) . . ?
C00V C00Q H00Q 119.4 . . ?
C00F C00R H00R 119.8 . . ?
C00F C00R C00X 120.3(2) . . ?
C00X C00R H00R 119.8 . . ?
C00B C00S H00S 108.7 . . ?
C00F C00S C00B 110.11(17) . . ?
C00F C00S H00S 108.7 . . ?
C00F C00S C00T 110.99(18) . . ?
C00T C00S C00B 109.71(18) . . ?
C00T C00S H00S 108.7 . . ?
C00S C00T H00A 109.6 . . ?
C00S C00T H00C 109.6 . . ?
H00A C00T H00C 108.1 . . ?
C00Y C00T C00S 110.3(2) . . ?
C00Y C00T H00A 109.6 . . ?
C00Y C00T H00C 109.6 . . ?
C00E C00U H00U 119.0 . . ?
C00G C00U C00E 121.9(2) . . ?
C00G C00U H00U 119.0 . . ?
C00P C00V H00V 119.3 . . ?
C00Q C00V C00P 121.5(2) . . ?
C00Q C00V H00V 119.3 . . ?
C00M C00W H00W 119.9 . . ?
C00Z C00W C00M 120.1(3) . . ?
C00Z C00W H00W 119.9 . . ?
C00R C00X H00X 119.9 . . ?
C00Z C00X C00R 120.1(2) . . ?
C00Z C00X H00X 119.9 . . ?
N007 C00Y C00T 177.3(3) . . ?
C00W C00Z H00Z 120.0 . . ?
C00X C00Z C00W 120.0(2) . . ?
C00X C00Z H00Z 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O002 C009 C00N C00D -177.4(2) . . . . ?
O002 C009 C00N C00L 2.1(4) . . . . ?
O003 C008 C00B N004 -144.3(2) . . . . ?
O003 C008 C00B C00S -15.9(3) . . . . ?
N004 C009 C00N C00D 1.5(2) . . . . ?
N004 C009 C00N C00L -179.1(2) . . . . ?
N004 C00B C00S C00F -38.4(3) . . . . ?
N004 C00B C00S C00T -160.80(18) . . . . ?
N005 C00I C00O C00J 0.3(4) . . . . ?
N006 C008 C00B N004 40.7(3) . . . . ?
N006 C008 C00B C00S 169.1(2) . . . . ?
N006 C00A C00E C00U -177.6(2) . . . . ?
N006 C00A C00H N005 -1.4(3) . . . . ?
N006 C00A C00H C00C 177.2(2) . . . . ?
C008 N006 C00A C00E 4.3(4) . . . . ?
C008 N006 C00A C00H -174.3(2) . . . . ?
C008 C00B C00S C00F -167.42(18) . . . . ?
C008 C00B C00S C00T 70.1(2) . . . . ?
C009 N004 C00B C008 -120.7(2) . . . . ?
C009 N004 C00B C00S 110.7(2) . . . . ?
C009 N004 C00K O001 -178.7(2) . . . . ?
C009 N004 C00K C00D 1.3(2) . . . . ?
C00A N006 C008 O003 -10.0(4) . . . . ?
C00A N006 C008 C00B 164.9(2) . . . . ?
C00A C00E C00U C00G -0.2(4) . . . . ?
C00B N004 C009 O002 16.0(3) . . . . ?
C00B N004 C009 C00N -162.89(18) . . . . ?
C00B N004 C00K O001 -18.3(3) . . . . ?
C00B N004 C00K C00D 161.60(18) . . . . ?
C00B C00S C00T C00Y -174.41(19) . . . . ?
C00C C00G C00U C00E 0.1(4) . . . . ?
C00C C00J C00O C00I 0.1(4) . . . . ?
C00D C00P C00V C00Q 0.0(4) . . . . ?
C00E C00A C00H N005 179.9(2) . . . . ?
C00E C00A C00H C00C -1.4(4) . . . . ?
C00F C00M C00W C00Z 0.2(3) . . . . ?
C00F C00R C00X C00Z 0.7(3) . . . . ?
C00F C00S C00T C00Y 63.7(2) . . . . ?
C00G C00C C00H N005 179.8(2) . . . . ?
C00G C00C C00H C00A 1.3(4) . . . . ?
C00G C00C C00J C00O -179.9(2) . . . . ?
C00H N005 C00I C00O -0.4(4) . . . . ?
C00H C00A C00E C00U 0.9(4) . . . . ?
C00H C00C C00G C00U -0.6(4) . . . . ?
C00H C00C C00J C00O -0.3(4) . . . . ?
C00I N005 C00H C00A 178.7(2) . . . . ?
C00I N005 C00H C00C 0.2(4) . . . . ?
C00J C00C C00G C00U 179.0(2) . . . . ?
C00J C00C C00H N005 0.2(4) . . . . ?
C00J C00C C00H C00A -178.4(2) . . . . ?
C00K N004 C009 O002 177.2(2) . . . . ?
C00K N004 C009 C00N -1.7(2) . . . . ?
C00K N004 C00B C008 80.8(2) . . . . ?
C00K N004 C00B C00S -47.8(3) . . . . ?
C00K C00D C00N C009 -0.7(2) . . . . ?
C00K C00D C00N C00L 179.8(2) . . . . ?
C00K C00D C00P C00V 178.6(2) . . . . ?
C00L C00Q C00V C00P -0.5(4) . . . . ?
C00M C00F C00R C00X 1.6(3) . . . . ?
C00M C00F C00S C00B -61.8(3) . . . . ?
C00M C00F C00S C00T 59.9(3) . . . . ?
C00M C00W C00Z C00X 2.0(4) . . . . ?
C00N C00D C00K O001 179.6(2) . . . . ?
C00N C00D C00K N004 -0.3(2) . . . . ?
C00N C00D C00P C00V 1.5(3) . . . . ?
C00N C00L C00Q C00V -0.4(3) . . . . ?
C00P C00D C00K O001 2.2(4) . . . . ?
C00P C00D C00K N004 -177.8(2) . . . . ?
C00P C00D C00N C009 177.0(2) . . . . ?
C00P C00D C00N C00L -2.5(3) . . . . ?
C00Q C00L C00N C009 -177.5(2) . . . . ?
C00Q C00L C00N C00D 1.9(3) . . . . ?
C00R C00F C00M C00W -2.0(3) . . . . ?
C00R C00F C00S C00B 115.8(2) . . . . ?
C00R C00F C00S C00T -122.5(2) . . . . ?
C00R C00X C00Z C00W -2.5(4) . . . . ?
C00S C00F C00M C00W 175.6(2) . . . . ?
C00S C00F C00R C00X -176.1(2) . . . . ?

_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 1.615
_oxdiff_exptl_absorpt_empirical_full_min 0.696
