# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_asr2
_database_code_depnum_ccdc_archive 'CCDC 2292044'
_audit_update_record             
;
2023-08-31 deposited with the CCDC.	2024-01-22 downloaded from the CCDC.
;
_audit_creation_date             2023-06-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.571(C19 H15 N3 O2)'
_chemical_formula_sum            'C10.86 H8.57 N1.71 O1.14'
_chemical_formula_weight         181.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.8798(8)
_cell_length_b                   12.6410(5)
_cell_length_c                   12.3743(9)
_cell_angle_alpha                90
_cell_angle_beta                 114.438(9)
_cell_angle_gamma                90
_cell_volume                     1691.8(2)
_cell_formula_units_Z            7
_cell_measurement_reflns_used    7540
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.3460
_cell_measurement_theta_min      3.4720
_shelx_estimated_absorpt_T_max   0.435
_shelx_estimated_absorpt_T_min   0.350
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70940
_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 bluish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             664
_exptl_crystal_preparation       'ethyl acetate hexane'
_exptl_crystal_recrystallization_method 'slow evaporation method'
_exptl_crystal_size_max          16
_exptl_crystal_size_mid          14
_exptl_crystal_size_min          12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20555
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.358
_diffrn_reflns_theta_min         3.223
_diffrn_ambient_temperature      298.00
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  85.50   0.75   10.00    --   18.09  52.00 -70.00  118
  2  ω    -31.00  -4.75   0.75   10.00    --   18.09 -52.00 144.00   35
  3  ω    -23.00   3.25   0.75   10.00    --  -19.42  52.00 -70.00   35
  4  ω    -47.00 -20.00   0.75   10.00    --  -19.42 -52.00 144.00   36
  5  ω     -3.00  86.25   0.75   10.00    --   18.09  57.00  60.00  119
  6  ω     33.00  59.25   0.75   10.00    --   18.09 -99.00  60.00   35
  7  ω    -77.00   9.25   0.75   10.00    --  -19.42 -77.00-120.00  115
  8  ω     27.00  52.50   0.75   10.00    --  -19.42  37.00  30.00   34
  9  ω    -75.00 -42.75   0.75   10.00    --  -19.42 -37.00 120.00   43
 10  ω    -39.00  47.25   0.75   10.00    --  -19.42  57.00   0.00  115
 11  ω    -24.00   3.00   0.75   10.00    --  -19.42  37.00  30.00   36
 12  ω    -89.00   9.25   0.75   10.00    --  -19.42 -77.00 120.00  131
;
_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      -0.0328650000
_diffrn_orient_matrix_UB_12      -0.0218006000
_diffrn_orient_matrix_UB_13      0.0313132000
_diffrn_orient_matrix_UB_21      0.0421299000
_diffrn_orient_matrix_UB_22      0.0241609000
_diffrn_orient_matrix_UB_23      0.0529870000
_diffrn_orient_matrix_UB_31      -0.0379388000
_diffrn_orient_matrix_UB_32      0.0457512000
_diffrn_orient_matrix_UB_33      -0.0130401000
_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'
_diffrn_special_details          no
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2985
_reflns_number_total             4251
_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 1.171.41.93a (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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0680
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0726P)²+1.1131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1804
_refine_ls_wR_factor_ref         0.1999
_refine_special_details          CRYSALISPRO
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C9(H9), C13(H13), C10(H10), C14(H14), C16(H16), C15(H15), C2(H2),
 C6(H6), C4(H4), C3(H3), C5(H5)
2.c X=CH2 refined with riding coordinates:
 N1(H1a,H1b)
;
_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 0.64503(17) 1.02593(14) 0.47942(19) 0.0653(5) Uani 1 1 d . . . . .
O O 0.85464(18) 0.78120(14) 0.73089(15) 0.0619(5) Uani 1 1 d . . . . .
N003 N 0.82762(16) 0.79175(13) 0.62091(17) 0.0429(4) Uani 1 1 d . . . . .
N004 N 0.60815(19) 0.89239(16) 0.5806(2) 0.0595(6) Uani 1 1 d . . . . .
H00A H 0.537797 0.917066 0.572967 0.071 Uiso 1 1 calc R U . . .
H00B H 0.635431 0.834213 0.618417 0.071 Uiso 1 1 calc R U . . .
N005 N 0.9833(2) 1.01916(17) 0.6327(2) 0.0662(6) Uani 1 1 d . . . . .
C006 C 0.79614(19) 0.89119(15) 0.54978(19) 0.0400(4) Uani 1 1 d . . . . .
C C 0.6742(2) 0.94375(17) 0.5342(2) 0.0449(5) Uani 1 1 d . . . . .
C008 C 0.8450(2) 0.44797(16) 0.4385(2) 0.0461(5) Uani 1 1 d . . . . .
C009 C 0.8990(2) 0.96621(17) 0.5944(2) 0.0462(5) Uani 1 1 d . . . . .
C00A C 0.81942(19) 0.72954(17) 0.5339(2) 0.0437(5) Uani 1 1 d . . . . .
C00B C 0.79036(19) 0.81732(17) 0.44344(19) 0.0432(5) Uani 1 1 d . . . . .
H00C H 0.860415 0.830799 0.422956 0.052 Uiso 1 1 calc R U . . .
C00C C 0.8837(2) 0.38155(18) 0.5371(2) 0.0514(6) Uani 1 1 d . . . . .
H00D H 0.900596 0.409679 0.611624 0.062 Uiso 1 1 calc R U . . .
C00D C 0.8384(2) 0.61737(17) 0.5387(2) 0.0480(5) Uani 1 1 d . . . . .
H00E H 0.859105 0.582416 0.610555 0.058 Uiso 1 1 calc R U . . .
C00E C 0.8971(2) 0.27474(18) 0.5250(3) 0.0575(6) Uani 1 1 d . . . . .
H00F H 0.922126 0.230913 0.591175 0.069 Uiso 1 1 calc R U . . .
C00F C 0.8275(2) 0.56205(17) 0.4442(2) 0.0485(5) Uani 1 1 d . . . . .
H00G H 0.806427 0.599647 0.373901 0.058 Uiso 1 1 calc R U . . .
C00G C 0.6708(2) 0.8162(2) 0.3348(2) 0.0545(6) Uani 1 1 d . . . . .
C00H C 0.8737(2) 0.2328(2) 0.4162(3) 0.0630(7) Uani 1 1 d . . . . .
H00H H 0.881914 0.160408 0.408301 0.076 Uiso 1 1 calc R U . . .
C00I C 0.8239(3) 0.4033(2) 0.3298(2) 0.0603(6) Uani 1 1 d . . . . .
H00I H 0.799475 0.446356 0.263010 0.072 Uiso 1 1 calc R U . . .
C00J C 0.8384(3) 0.2969(2) 0.3187(3) 0.0679(7) Uani 1 1 d . . . . .
H00J H 0.824112 0.268300 0.244904 0.081 Uiso 1 1 calc R U . . .
C00K C 0.5761(2) 0.7470(3) 0.3222(3) 0.0766(9) Uani 1 1 d . . . . .
H00K H 0.585357 0.700177 0.383277 0.092 Uiso 1 1 calc R U . . .
C00L C 0.6575(3) 0.8843(3) 0.2455(3) 0.0850(10) Uani 1 1 d . . . . .
H00L H 0.721098 0.930375 0.252242 0.102 Uiso 1 1 calc R U . . .
C00M C 0.4540(4) 0.8152(6) 0.1338(5) 0.131(2) Uani 1 1 d . . . . .
H00M H 0.379851 0.816094 0.066335 0.158 Uiso 1 1 calc R U . . .
C00N C 0.4687(3) 0.7464(4) 0.2208(4) 0.1141(17) Uani 1 1 d . . . . .
H00N H 0.406364 0.698407 0.212474 0.137 Uiso 1 1 calc R U . . .
C00O C 0.5458(5) 0.8840(5) 0.1423(4) 0.1264(19) Uani 1 1 d . . . . .
H00O H 0.534732 0.930501 0.080463 0.152 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 C 1.210(3) . ?
O N003 1.269(2) . ?
N003 C006 1.491(3) . ?
N003 C00A 1.304(3) . ?
N004 H00A 0.8600 . ?
N004 H00B 0.8600 . ?
N004 C 1.318(3) . ?
N005 C009 1.132(3) . ?
C006 C 1.532(3) . ?
C006 C009 1.463(3) . ?
C006 C00B 1.592(3) . ?
C008 C00C 1.393(3) . ?
C008 C00F 1.463(3) . ?
C008 C00I 1.382(3) . ?
C00A C00B 1.511(3) . ?
C00A C00D 1.433(3) . ?
C00B H00C 0.9800 . ?
C00B C00G 1.498(3) . ?
C00C H00D 0.9300 . ?
C00C C00E 1.375(3) . ?
C00D H00E 0.9300 . ?
C00D C00F 1.322(3) . ?
C00E H00F 0.9300 . ?
C00E C00H 1.364(4) . ?
C00F H00G 0.9300 . ?
C00G C00K 1.382(4) . ?
C00G C00L 1.358(4) . ?
C00H H00H 0.9300 . ?
C00H C00J 1.367(4) . ?
C00I H00I 0.9300 . ?
C00I C00J 1.371(4) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00K C00N 1.370(5) . ?
C00L H00L 0.9300 . ?
C00L C00O 1.411(6) . ?
C00M H00M 0.9300 . ?
C00M C00N 1.337(8) . ?
C00M C00O 1.365(8) . ?
C00N H00N 0.9300 . ?
C00O H00O 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
O N003 C006 127.73(17) . . ?
O N003 C00A 136.15(19) . . ?
C00A N003 C006 96.10(17) . . ?
H00A N004 H00B 120.0 . . ?
C N004 H00A 120.0 . . ?
C N004 H00B 120.0 . . ?
N003 C006 C 115.67(17) . . ?
N003 C006 C00B 84.72(14) . . ?
C C006 C00B 115.82(17) . . ?
C009 C006 N003 110.95(17) . . ?
C009 C006 C 111.43(17) . . ?
C009 C006 C00B 115.82(17) . . ?
O001 C N004 125.6(2) . . ?
O001 C C006 118.64(19) . . ?
N004 C C006 115.70(19) . . ?
C00C C008 C00F 123.6(2) . . ?
C00I C008 C00C 117.9(2) . . ?
C00I C008 C00F 118.5(2) . . ?
N005 C009 C006 175.7(3) . . ?
N003 C00A C00B 94.87(17) . . ?
N003 C00A C00D 127.3(2) . . ?
C00D C00A C00B 137.8(2) . . ?
C006 C00B H00C 111.2 . . ?
C00A C00B C006 84.25(15) . . ?
C00A C00B H00C 111.2 . . ?
C00G C00B C006 116.60(17) . . ?
C00G C00B C00A 119.9(2) . . ?
C00G C00B H00C 111.2 . . ?
C008 C00C H00D 119.7 . . ?
C00E C00C C008 120.5(2) . . ?
C00E C00C H00D 119.7 . . ?
C00A C00D H00E 119.0 . . ?
C00F C00D C00A 122.0(2) . . ?
C00F C00D H00E 119.0 . . ?
C00C C00E H00F 119.9 . . ?
C00H C00E C00C 120.2(2) . . ?
C00H C00E H00F 119.9 . . ?
C008 C00F H00G 116.6 . . ?
C00D C00F C008 126.9(2) . . ?
C00D C00F H00G 116.6 . . ?
C00K C00G C00B 122.2(3) . . ?
C00L C00G C00B 118.2(3) . . ?
C00L C00G C00K 119.6(3) . . ?
C00E C00H H00H 119.9 . . ?
C00E C00H C00J 120.2(2) . . ?
C00J C00H H00H 119.9 . . ?
C008 C00I H00I 119.4 . . ?
C00J C00I C008 121.2(3) . . ?
C00J C00I H00I 119.4 . . ?
C00H C00J C00I 119.9(3) . . ?
C00H C00J H00J 120.1 . . ?
C00I C00J H00J 120.1 . . ?
C00G C00K H00K 119.6 . . ?
C00N C00K C00G 120.8(4) . . ?
C00N C00K H00K 119.6 . . ?
C00G C00L H00L 120.5 . . ?
C00G C00L C00O 119.0(4) . . ?
C00O C00L H00L 120.5 . . ?
C00N C00M H00M 119.4 . . ?
C00N C00M C00O 121.2(4) . . ?
C00O C00M H00M 119.4 . . ?
C00K C00N H00N 120.1 . . ?
C00M C00N C00K 119.7(5) . . ?
C00M C00N H00N 120.1 . . ?
C00L C00O H00O 120.2 . . ?
C00M C00O C00L 119.6(5) . . ?
C00M C00O H00O 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O N003 C006 C -67.0(3) . . . . ?
O N003 C006 C009 61.2(3) . . . . ?
O N003 C006 C00B 176.8(2) . . . . ?
O N003 C00A C00B -176.5(2) . . . . ?
O N003 C00A C00D 1.7(4) . . . . ?
N003 C006 C O001 178.5(2) . . . . ?
N003 C006 C N004 -3.2(3) . . . . ?
N003 C006 C00B C00A 1.64(14) . . . . ?
N003 C006 C00B C00G 122.3(2) . . . . ?
N003 C00A C00B C006 -1.88(16) . . . . ?
N003 C00A C00B C00G -119.3(2) . . . . ?
N003 C00A C00D C00F 180.0(2) . . . . ?
C006 N003 C00A C00B 2.01(17) . . . . ?
C006 N003 C00A C00D -179.7(2) . . . . ?
C006 C00B C00G C00K -88.6(3) . . . . ?
C006 C00B C00G C00L 93.0(3) . . . . ?
C C006 C00B C00A -114.37(18) . . . . ?
C C006 C00B C00G 6.3(3) . . . . ?
C008 C00C C00E C00H 0.7(4) . . . . ?
C008 C00I C00J C00H 0.3(4) . . . . ?
C009 C006 C O001 50.5(3) . . . . ?
C009 C006 C N004 -131.1(2) . . . . ?
C009 C006 C00B C00A 112.39(19) . . . . ?
C009 C006 C00B C00G -126.9(2) . . . . ?
C00A N003 C006 C 114.25(19) . . . . ?
C00A N003 C006 C009 -117.56(19) . . . . ?
C00A N003 C006 C00B -1.91(16) . . . . ?
C00A C00B C00G C00K 10.6(3) . . . . ?
C00A C00B C00G C00L -167.9(2) . . . . ?
C00A C00D C00F C008 179.8(2) . . . . ?
C00B C006 C O001 -84.7(3) . . . . ?
C00B C006 C N004 93.7(2) . . . . ?
C00B C00A C00D C00F -2.6(4) . . . . ?
C00B C00G C00K C00N -178.7(3) . . . . ?
C00B C00G C00L C00O 179.7(3) . . . . ?
C00C C008 C00F C00D -3.9(4) . . . . ?
C00C C008 C00I C00J 1.2(4) . . . . ?
C00C C00E C00H C00J 0.8(4) . . . . ?
C00D C00A C00B C006 -179.8(3) . . . . ?
C00D C00A C00B C00G 62.7(3) . . . . ?
C00E C00H C00J C00I -1.3(4) . . . . ?
C00F C008 C00C C00E 179.4(2) . . . . ?
C00F C008 C00I C00J -179.8(2) . . . . ?
C00G C00K C00N C00M -1.5(5) . . . . ?
C00G C00L C00O C00M -0.5(6) . . . . ?
C00I C008 C00C C00E -1.6(3) . . . . ?
C00I C008 C00F C00D 177.1(2) . . . . ?
C00K C00G C00L C00O 1.2(5) . . . . ?
C00L C00G C00K C00N -0.2(4) . . . . ?
C00N C00M C00O C00L -1.2(7) . . . . ?
C00O C00M C00N C00K 2.2(7) . . . . ?

_olex2_exptl_crystal_mounting_method myself
_olex2_submission_original_sample_id SS-12
_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 2.845
_oxdiff_exptl_absorpt_empirical_full_min 0.437
####################################################################### 
# 
# 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_ssr6
_database_code_depnum_ccdc_archive 'CCDC 2292045'
_audit_update_record             
;
2023-08-31 deposited with the CCDC.	2024-01-22 downloaded from the CCDC.
;
_audit_creation_date             2023-06-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        C21H19N3O4
_chemical_formula_moiety         '0.108(C21 H19 N3 O4)'
_chemical_formula_sum            'C2.27 H2.05 N0.32 O0.43'
_chemical_formula_weight         40.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         CNHO
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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   17.1075(7)
_cell_length_b                   14.3216(5)
_cell_length_c                   16.4256(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.830(4)
_cell_angle_gamma                90
_cell_volume                     3965.3(3)
_cell_formula_units_Z            74
_cell_measurement_reflns_used    8041
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.0650
_cell_measurement_theta_min      3.8760
_shelx_estimated_absorpt_T_max   0.414
_shelx_estimated_absorpt_T_min   0.329
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30174
_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 light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1584
_exptl_crystal_preparation       'ETHYL ACETATE HEXANE'
_exptl_crystal_recrystallization_method 'slow evaporation method'
_exptl_crystal_size_max          16
_exptl_crystal_size_mid          14
_exptl_crystal_size_min          12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25492
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.118
_diffrn_reflns_theta_min         3.178
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  42.00   0.75   18.00    --   18.01  66.00 -77.00   60
  2  ω    -44.00  -2.75   0.75   18.00    --   18.01 -66.00 147.00   55
  3  ω     60.00  85.50   0.75   18.00    --   18.01  66.00 -77.00   34
  4  ω    -33.00   1.50   0.75   18.00    --  -19.26 -66.00 147.00   46
  5  ω     34.00  80.50   0.75   18.00    --   18.01-178.00-180.00   62
  6  ω    -19.00  58.25   0.75   18.00    --   18.01 -99.00 120.00  103
  7  ω     36.00  61.50   0.75   18.00    --   18.01 178.00-180.00   34
  8  ω    -50.00  38.50   0.75   18.00    --   18.01 -57.00-180.00  118
  9  ω     -7.00  86.00   0.75   18.00    --   18.01  77.00 -30.00  124
 10  ω    -86.00 -14.75   0.75   18.00    --  -19.26 -57.00-120.00   95
 11  ω    -72.00   7.50   0.75   18.00    --  -19.26 -77.00  30.00  106
 12  ω    -33.00  -6.00   0.75   18.00    --  -19.26  66.00 -77.00   36
;
_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      -0.0363696000
_diffrn_orient_matrix_UB_12      0.0208512000
_diffrn_orient_matrix_UB_13      -0.0183782000
_diffrn_orient_matrix_UB_21      0.0148510000
_diffrn_orient_matrix_UB_22      0.0444529000
_diffrn_orient_matrix_UB_23      0.0140997000
_diffrn_orient_matrix_UB_31      0.0151208000
_diffrn_orient_matrix_UB_32      0.0065146000
_diffrn_orient_matrix_UB_33      -0.0371843000
_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'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3170
_reflns_number_total             4964
_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 1.171.41.93a (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 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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4964
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0640
_refine_ls_restrained_S_all      1.072
_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)+(0.0516P)²+7.0851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1813
_refine_ls_wR_factor_ref         0.2014
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C009(H009)
1.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00F(H00F), C00H(H00H), C00J(H00J), C00K(H00K), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00R(H00R)
1.c Idealised Me refined as rotating group:
 C00Q(H00A,H00B,H00C), C00S(H00E,H00G,H00I)
;
_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 0.66914(12) 0.79991(14) 0.73231(12) 0.0607(5) Uani 1 1 d . . . . .
O002 O 0.63836(11) 0.67700(16) 0.96521(11) 0.0668(6) Uani 1 1 d . . . . .
N003 N 0.63577(13) 0.72346(17) 0.74602(13) 0.0518(5) Uani 1 1 d . . . . .
O004 O 0.49106(13) 0.51099(16) 0.86867(14) 0.0755(6) Uani 1 1 d . . . . .
N N 0.73792(14) 0.68367(19) 0.89202(15) 0.0583(6) Uani 1 1 d . . . . .
O006 O 0.77703(15) 0.3622(2) 0.82531(18) 0.0992(9) Uani 1 1 d . . . . .
C007 C 0.66290(15) 0.68543(19) 0.89986(15) 0.0502(6) Uani 1 1 d . . . . .
C008 C 0.60260(15) 0.6966(2) 0.82078(15) 0.0516(6) Uani 1 1 d . . . . .
C009 C 0.57718(16) 0.6028(2) 0.77209(15) 0.0545(6) Uani 1 1 d . . . . .
H009 H 0.519548 0.600379 0.754302 0.065 Uiso 1 1 calc R U . . .
C00A C 0.60716(16) 0.5136(2) 0.81204(16) 0.0542(6) Uani 1 1 d . . . . .
C00B C 0.61622(17) 0.5054(2) 0.50907(17) 0.0572(7) Uani 1 1 d . . . . .
C00C C 0.61719(16) 0.6452(2) 0.70558(16) 0.0549(6) Uani 1 1 d . . . . .
C00D C 0.60697(17) 0.5375(2) 0.59170(17) 0.0590(7) Uani 1 1 d . . . . .
H00D H 0.582501 0.496630 0.623456 0.071 Uiso 1 1 calc R U . . .
C00E C 0.56059(18) 0.4677(2) 0.86197(18) 0.0614(7) Uani 1 1 d . . . . .
C00F C 0.63014(17) 0.6193(2) 0.62554(16) 0.0589(7) Uani 1 1 d . . . . .
H00F H 0.655795 0.661138 0.595722 0.071 Uiso 1 1 calc R U . . .
C00G C 0.53802(18) 0.7586(2) 0.83365(19) 0.0654(8) Uani 1 1 d . . . . .
C00H C 0.5890(2) 0.4180(2) 0.4830(2) 0.0692(8) Uani 1 1 d . . . . .
H00H H 0.565862 0.380106 0.518283 0.083 Uiso 1 1 calc R U . . .
N00I N 0.48769(18) 0.8081(3) 0.8398(2) 0.0971(10) Uani 1 1 d . . . . .
C00J C 0.67858(17) 0.4759(2) 0.80249(18) 0.0628(7) Uani 1 1 d . . . . .
H00J H 0.709574 0.506430 0.769450 0.075 Uiso 1 1 calc R U . . .
C00K C 0.6503(2) 0.5593(3) 0.45509(18) 0.0735(9) Uani 1 1 d . . . . .
H00K H 0.668841 0.618703 0.471203 0.088 Uiso 1 1 calc R U . . .
C00L C 0.7054(2) 0.3936(2) 0.8410(2) 0.0723(8) Uani 1 1 d . . . . .
C00M C 0.5874(2) 0.3867(2) 0.9005(2) 0.0809(10) Uani 1 1 d . . . . .
H00M H 0.556837 0.356058 0.933927 0.097 Uiso 1 1 calc R U . . .
C00N C 0.6304(2) 0.4402(3) 0.3528(2) 0.0826(10) Uani 1 1 d . . . . .
H00N H 0.635488 0.418085 0.300687 0.099 Uiso 1 1 calc R U . . .
C00O C 0.5956(2) 0.3862(3) 0.4050(2) 0.0821(10) Uani 1 1 d . . . . .
H00O H 0.576122 0.327402 0.388040 0.099 Uiso 1 1 calc R U . . .
C00P C 0.6599(2) 0.3496(3) 0.8903(2) 0.0833(10) Uani 1 1 d . . . . .
H00P H 0.677697 0.294447 0.917033 0.100 Uiso 1 1 calc R U . . .
C00Q C 0.4327(2) 0.4591(3) 0.9019(3) 0.0902(12) Uani 1 1 d . . . . .
H00A H 0.421815 0.401823 0.871704 0.135 Uiso 1 1 calc R U . . .
H00B H 0.384847 0.495164 0.897476 0.135 Uiso 1 1 calc R U . . .
H00C H 0.452067 0.445264 0.959001 0.135 Uiso 1 1 calc R U . . .
C00R C 0.6576(2) 0.5270(3) 0.3777(2) 0.0848(10) Uani 1 1 d . . . . .
H00R H 0.681144 0.564356 0.342331 0.102 Uiso 1 1 calc R U . . .
C00S C 0.8044(3) 0.2755(4) 0.8601(4) 0.1333(19) Uani 1 1 d . . . . .
H00E H 0.766464 0.227662 0.840765 0.200 Uiso 1 1 calc R U . . .
H00G H 0.811143 0.279287 0.919283 0.200 Uiso 1 1 calc R U . . .
H00I H 0.854354 0.260535 0.844050 0.200 Uiso 1 1 calc R U . . .
HA H 0.781(3) 0.671(4) 0.944(3) 0.160 Uiso 1 1 d . U . . .
HB H 0.7527(18) 0.690(2) 0.844(2) 0.068(9) 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
O001 N003 1.273(3) . ?
O002 C007 1.224(3) . ?
N003 C008 1.488(3) . ?
N003 C00C 1.314(4) . ?
O004 C00E 1.362(4) . ?
O004 C00Q 1.427(3) . ?
N C007 1.312(3) . ?
N HA 1.05(6) . ?
N HB 0.87(3) . ?
O006 C00L 1.370(4) . ?
O006 C00S 1.414(5) . ?
C007 C008 1.523(4) . ?
C008 C009 1.586(4) . ?
C008 C00G 1.461(4) . ?
C009 H009 0.9800 . ?
C009 C00A 1.487(4) . ?
C009 C00C 1.512(3) . ?
C00A C00E 1.401(4) . ?
C00A C00J 1.369(4) . ?
C00B C00D 1.467(4) . ?
C00B C00H 1.378(4) . ?
C00B C00K 1.378(4) . ?
C00C C00F 1.419(4) . ?
C00D H00D 0.9300 . ?
C00D C00F 1.328(4) . ?
C00E C00M 1.364(5) . ?
C00F H00F 0.9300 . ?
C00G N00I 1.133(4) . ?
C00H H00H 0.9300 . ?
C00H C00O 1.382(5) . ?
C00J H00J 0.9300 . ?
C00J C00L 1.379(4) . ?
C00K H00K 0.9300 . ?
C00K C00R 1.379(4) . ?
C00L C00P 1.369(5) . ?
C00M H00M 0.9300 . ?
C00M C00P 1.385(5) . ?
C00N H00N 0.9300 . ?
C00N C00O 1.366(5) . ?
C00N C00R 1.365(5) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00Q H00A 0.9600 . ?
C00Q H00B 0.9600 . ?
C00Q H00C 0.9600 . ?
C00R H00R 0.9300 . ?
C00S H00E 0.9600 . ?
C00S H00G 0.9600 . ?
C00S H00I 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
O001 N003 C008 127.9(2) . . ?
O001 N003 C00C 136.2(2) . . ?
C00C N003 C008 95.9(2) . . ?
C00E O004 C00Q 118.1(3) . . ?
C007 N HA 120(3) . . ?
C007 N HB 122(2) . . ?
HA N HB 119(3) . . ?
C00L O006 C00S 117.2(3) . . ?
O002 C007 N 124.9(3) . . ?
O002 C007 C008 118.3(2) . . ?
N C007 C008 116.7(2) . . ?
N003 C008 C007 115.6(2) . . ?
N003 C008 C009 85.02(18) . . ?
C007 C008 C009 115.4(2) . . ?
C00G C008 N003 111.5(2) . . ?
C00G C008 C007 111.1(2) . . ?
C00G C008 C009 116.0(2) . . ?
C008 C009 H009 110.8 . . ?
C00A C009 C008 117.5(2) . . ?
C00A C009 H009 110.8 . . ?
C00A C009 C00C 120.0(2) . . ?
C00C C009 C008 84.5(2) . . ?
C00C C009 H009 110.8 . . ?
C00E C00A C009 118.3(3) . . ?
C00J C00A C009 122.4(2) . . ?
C00J C00A C00E 119.4(3) . . ?
C00H C00B C00D 119.2(3) . . ?
C00K C00B C00D 123.0(3) . . ?
C00K C00B C00H 117.8(3) . . ?
N003 C00C C009 94.5(2) . . ?
N003 C00C C00F 128.9(3) . . ?
C00F C00C C009 136.5(3) . . ?
C00B C00D H00D 116.8 . . ?
C00F C00D C00B 126.3(3) . . ?
C00F C00D H00D 116.8 . . ?
O004 C00E C00A 115.2(3) . . ?
O004 C00E C00M 125.4(3) . . ?
C00M C00E C00A 119.4(3) . . ?
C00C C00F H00F 118.8 . . ?
C00D C00F C00C 122.4(3) . . ?
C00D C00F H00F 118.8 . . ?
N00I C00G C008 176.6(3) . . ?
C00B C00H H00H 119.6 . . ?
C00B C00H C00O 120.7(3) . . ?
C00O C00H H00H 119.6 . . ?
C00A C00J H00J 119.4 . . ?
C00A C00J C00L 121.2(3) . . ?
C00L C00J H00J 119.4 . . ?
C00B C00K H00K 119.3 . . ?
C00B C00K C00R 121.3(3) . . ?
C00R C00K H00K 119.3 . . ?
O006 C00L C00J 115.6(3) . . ?
C00P C00L O006 125.3(3) . . ?
C00P C00L C00J 119.1(3) . . ?
C00E C00M H00M 119.8 . . ?
C00E C00M C00P 120.5(3) . . ?
C00P C00M H00M 119.8 . . ?
C00O C00N H00N 120.3 . . ?
C00R C00N H00N 120.3 . . ?
C00R C00N C00O 119.4(3) . . ?
C00H C00O H00O 119.7 . . ?
C00N C00O C00H 120.6(3) . . ?
C00N C00O H00O 119.7 . . ?
C00L C00P C00M 120.5(3) . . ?
C00L C00P H00P 119.8 . . ?
C00M C00P H00P 119.8 . . ?
O004 C00Q H00A 109.5 . . ?
O004 C00Q H00B 109.5 . . ?
O004 C00Q H00C 109.5 . . ?
H00A C00Q H00B 109.5 . . ?
H00A C00Q H00C 109.5 . . ?
H00B C00Q H00C 109.5 . . ?
C00K C00R H00R 119.9 . . ?
C00N C00R C00K 120.1(3) . . ?
C00N C00R H00R 119.9 . . ?
O006 C00S H00E 109.5 . . ?
O006 C00S H00G 109.5 . . ?
O006 C00S H00I 109.5 . . ?
H00E C00S H00G 109.5 . . ?
H00E C00S H00I 109.5 . . ?
H00G C00S H00I 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
O001 N003 C008 C007 -66.5(3) . . . . ?
O001 N003 C008 C009 177.7(2) . . . . ?
O001 N003 C008 C00G 61.6(3) . . . . ?
O001 N003 C00C C009 -177.5(3) . . . . ?
O001 N003 C00C C00F 0.0(5) . . . . ?
O002 C007 C008 N003 169.5(2) . . . . ?
O002 C007 C008 C009 -93.6(3) . . . . ?
O002 C007 C008 C00G 41.1(4) . . . . ?
N003 C008 C009 C00A 122.5(2) . . . . ?
N003 C008 C009 C00C 1.43(18) . . . . ?
N003 C00C C00F C00D -179.0(3) . . . . ?
O004 C00E C00M C00P -178.9(3) . . . . ?
N C007 C008 N003 -11.9(4) . . . . ?
N C007 C008 C009 85.0(3) . . . . ?
N C007 C008 C00G -140.3(3) . . . . ?
O006 C00L C00P C00M -178.7(4) . . . . ?
C007 C008 C009 C00A 6.4(3) . . . . ?
C007 C008 C009 C00C -114.6(2) . . . . ?
C008 N003 C00C C009 1.7(2) . . . . ?
C008 N003 C00C C00F 179.2(3) . . . . ?
C008 C009 C00A C00E 91.3(3) . . . . ?
C008 C009 C00A C00J -87.8(3) . . . . ?
C008 C009 C00C N003 -1.6(2) . . . . ?
C008 C009 C00C C00F -178.8(3) . . . . ?
C009 C00A C00E O004 0.0(4) . . . . ?
C009 C00A C00E C00M -178.8(3) . . . . ?
C009 C00A C00J C00L 179.3(3) . . . . ?
C009 C00C C00F C00D -2.6(5) . . . . ?
C00A C009 C00C N003 -120.3(3) . . . . ?
C00A C009 C00C C00F 62.5(4) . . . . ?
C00A C00E C00M C00P -0.3(5) . . . . ?
C00A C00J C00L O006 178.8(3) . . . . ?
C00A C00J C00L C00P -0.7(5) . . . . ?
C00B C00D C00F C00C 178.7(3) . . . . ?
C00B C00H C00O C00N 1.0(5) . . . . ?
C00B C00K C00R C00N 0.4(6) . . . . ?
C00C N003 C008 C007 114.1(3) . . . . ?
C00C N003 C008 C009 -1.6(2) . . . . ?
C00C N003 C008 C00G -117.7(3) . . . . ?
C00C C009 C00A C00E -168.5(3) . . . . ?
C00C C009 C00A C00J 12.3(4) . . . . ?
C00D C00B C00H C00O 179.0(3) . . . . ?
C00D C00B C00K C00R -179.6(3) . . . . ?
C00E C00A C00J C00L 0.2(5) . . . . ?
C00E C00M C00P C00L -0.3(6) . . . . ?
C00G C008 C009 C00A -126.0(3) . . . . ?
C00G C008 C009 C00C 113.0(2) . . . . ?
C00H C00B C00D C00F 179.9(3) . . . . ?
C00H C00B C00K C00R -0.4(5) . . . . ?
C00J C00A C00E O004 179.2(3) . . . . ?
C00J C00A C00E C00M 0.4(4) . . . . ?
C00J C00L C00P C00M 0.8(6) . . . . ?
C00K C00B C00D C00F -0.9(5) . . . . ?
C00K C00B C00H C00O -0.3(5) . . . . ?
C00O C00N C00R C00K 0.4(6) . . . . ?
C00Q O004 C00E C00A 165.7(3) . . . . ?
C00Q O004 C00E C00M -15.6(5) . . . . ?
C00R C00N C00O C00H -1.0(6) . . . . ?
C00S O006 C00L C00J -176.7(4) . . . . ?
C00S O006 C00L C00P 2.8(6) . . . . ?

_olex2_exptl_crystal_mounting_method myself
_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 1.914
_oxdiff_exptl_absorpt_empirical_full_min 0.388
