# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_lzd-14-1-51a
_database_code_depnum_ccdc_archive 'CCDC 1813311'
_audit_update_record             
;
2017-12-24 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;
_audit_creation_date             2017-12-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H19 N5 O4'
_chemical_formula_sum            'C23 H19 N5 O4'
_chemical_formula_weight         429.43
_chemical_absolute_configuration ?
_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 0.0181 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                   7.44940(7)
_cell_length_b                   13.81570(14)
_cell_length_c                   18.11204(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1864.07(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14667
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.7580
_cell_measurement_theta_min      2.4150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.6a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15719
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.627
_diffrn_reflns_theta_min         4.024
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  89.00   1.00    1.00    --    0.00  45.00   0.00  154
  2  ω   -135.00  15.00   1.00    1.00    --  -45.00  60.00 270.00  150
  3  ω   -135.00  -3.00   1.00    1.00    --  -45.00  30.00   0.00  132
  4  ω   -135.00  31.00   1.00    1.00    --  -45.00  45.00  90.00  166
  5  ω   -180.00  -1.00   1.00    2.00    --  -90.00  60.00 270.00  179
  6  ω   -180.00  -1.00   1.00    2.00    --  -90.00  45.00   0.00  179
  7  ω   -155.00 -45.00   1.00    2.00    --  -90.00  30.00   0.00  110
  8  ω   -144.00  -2.00   1.00    2.00    --  -90.00  60.00  90.00  142
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0688550000
_diffrn_orient_matrix_UB_12      -0.1006105000
_diffrn_orient_matrix_UB_13      -0.0232439000
_diffrn_orient_matrix_UB_21      -0.0640074000
_diffrn_orient_matrix_UB_22      0.0188369000
_diffrn_orient_matrix_UB_23      -0.0795740000
_diffrn_orient_matrix_UB_31      0.1842490000
_diffrn_orient_matrix_UB_32      0.0441646000
_diffrn_orient_matrix_UB_33      -0.0190536000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.717
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                3308
_reflns_number_total             3344
_reflns_odcompleteness_completeness 98.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.51
_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 1.171.39.6a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_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         0.184
_refine_diff_density_min         -0.130
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 
;
 Flack x determined using 1363 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(5)
_refine_ls_extinction_coef       0.0024(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0245
_refine_ls_restrained_S_all      1.047
_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)+(0.0320P)²+0.5420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0626
_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
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17), C14(H14), C26(H26), C3(H3A)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C21(H21), C20(H20), C10(H10), C23(H23), C22(H22), C9(H9), C7(H7),
 C8(H8)
2.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
O3 O 0.89384(16) 0.40489(9) 0.51854(7) 0.0174(3) Uani 1 1 d . . . . .
H3 H 0.824332 0.357378 0.523055 0.026 Uiso 1 1 calc GR . . . .
O2 O 1.14087(17) 0.58159(10) 0.63455(7) 0.0208(3) Uani 1 1 d . . . . .
O1 O 0.67410(19) 0.75092(9) 0.50681(8) 0.0239(3) Uani 1 1 d . . . . .
O4 O 0.34931(18) 0.27837(9) 0.41164(8) 0.0247(3) Uani 1 1 d . . . . .
N13 N 0.8423(2) 0.55631(10) 0.61613(8) 0.0160(3) Uani 1 1 d . . . . .
N2 N 0.5218(2) 0.62733(11) 0.56102(9) 0.0199(3) Uani 1 1 d . . . . .
H2 H 0.419606 0.659312 0.560550 0.024 Uiso 1 1 calc R . . . .
N25 N 0.5246(2) 0.45350(11) 0.52973(8) 0.0184(3) Uani 1 1 d . . . . .
N18 N 0.5583(2) 0.40198(11) 0.41167(8) 0.0181(3) Uani 1 1 d . . . . .
N5 N 0.6684(2) 0.44896(11) 0.68876(8) 0.0201(3) Uani 1 1 d . . . . .
C12 C 1.0028(2) 0.54031(13) 0.65348(10) 0.0171(4) Uani 1 1 d . . . . .
C1 C 0.6726(2) 0.67199(13) 0.53748(9) 0.0174(4) Uani 1 1 d . . . . .
C24 C 0.8559(3) 0.42510(12) 0.38700(9) 0.0173(4) Uani 1 1 d . . . . .
C17 C 0.6186(2) 0.47672(12) 0.46258(10) 0.0163(4) Uani 1 1 d . . . . .
H17 H 0.581314 0.542013 0.444332 0.020 Uiso 1 1 calc R . . . .
C27 C 0.4165(2) 0.35040(13) 0.43872(10) 0.0188(4) Uani 1 1 d . . . . .
C16 C 0.8259(2) 0.46873(12) 0.46370(9) 0.0158(4) Uani 1 1 d . . . . .
C14 C 0.8491(2) 0.61881(12) 0.54991(9) 0.0159(4) Uani 1 1 d . . . . .
H14 H 0.940683 0.669843 0.560632 0.019 Uiso 1 1 calc R . . . .
C11 C 0.9878(3) 0.47173(13) 0.71472(10) 0.0194(4) Uani 1 1 d . . . . .
C19 C 0.6986(3) 0.38106(13) 0.36204(10) 0.0183(4) Uani 1 1 d . . . . .
C21 C 0.8533(3) 0.31459(14) 0.25996(10) 0.0244(4) Uani 1 1 d . . . . .
H21 H 0.854927 0.276288 0.216408 0.029 Uiso 1 1 calc R . . . .
C15 C 0.9140(2) 0.56636(13) 0.47877(9) 0.0155(4) Uani 1 1 d . . . . .
H15A H 0.891407 0.609275 0.435995 0.019 Uiso 1 1 calc R . . . .
H15B H 1.045344 0.556592 0.482336 0.019 Uiso 1 1 calc R . . . .
C20 C 0.6929(3) 0.32526(14) 0.29843(10) 0.0217(4) Uani 1 1 d . . . . .
H20 H 0.584844 0.295792 0.281957 0.026 Uiso 1 1 calc R . . . .
C10 C 1.1378(3) 0.44939(14) 0.75834(10) 0.0230(4) Uani 1 1 d . . . . .
H10 H 1.250574 0.478669 0.748292 0.028 Uiso 1 1 calc R . . . .
C23 C 1.0135(3) 0.41374(13) 0.34766(10) 0.0201(4) Uani 1 1 d . . . . .
H23 H 1.121558 0.443188 0.364141 0.024 Uiso 1 1 calc R . . . .
C22 C 1.0110(3) 0.35832(14) 0.28341(10) 0.0238(4) Uani 1 1 d . . . . .
H22 H 1.117954 0.350424 0.255471 0.029 Uiso 1 1 calc R . . . .
C9 C 1.1205(3) 0.38447(15) 0.81604(10) 0.0273(5) Uani 1 1 d . . . . .
H9 H 1.220804 0.370740 0.846715 0.033 Uiso 1 1 calc R . . . .
C4 C 0.6867(2) 0.50954(13) 0.63537(9) 0.0172(4) Uani 1 1 d . . . . .
C26 C 0.3590(2) 0.40135(13) 0.51030(10) 0.0195(4) Uani 1 1 d . . . . .
H26 H 0.260278 0.448445 0.499832 0.023 Uiso 1 1 calc R . . . .
C3 C 0.5238(2) 0.52710(13) 0.58733(10) 0.0188(4) Uani 1 1 d . . . . .
H3A H 0.414391 0.516910 0.618370 0.023 Uiso 1 1 calc R . . . .
C28 C 0.3010(3) 0.33102(14) 0.56923(11) 0.0251(4) Uani 1 1 d . . . . .
H28A H 0.400396 0.286994 0.580642 0.038 Uiso 1 1 calc GR . . . .
H28B H 0.197925 0.293582 0.551539 0.038 Uiso 1 1 calc GR . . . .
H28C H 0.267134 0.366737 0.613852 0.038 Uiso 1 1 calc GR . . . .
C6 C 0.8215(3) 0.42795(13) 0.72901(10) 0.0200(4) Uani 1 1 d . . . . .
C7 C 0.8077(3) 0.35991(14) 0.78674(10) 0.0252(4) Uani 1 1 d . . . . .
H7 H 0.696619 0.328549 0.796242 0.030 Uiso 1 1 calc R . . . .
C8 C 0.9562(3) 0.33904(14) 0.82936(11) 0.0285(5) Uani 1 1 d . . . . .
H8 H 0.946547 0.293200 0.868255 0.034 Uiso 1 1 calc R . . . .


_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
O3 H3 0.8400 . ?
O3 C16 1.422(2) . ?
O2 C12 1.225(2) . ?
O1 C1 1.224(2) . ?
O4 C27 1.217(2) . ?
N13 C12 1.391(2) . ?
N13 C14 1.479(2) . ?
N13 C4 1.372(2) . ?
N2 H2 0.8800 . ?
N2 C1 1.351(2) . ?
N2 C3 1.465(3) . ?
N25 C17 1.440(2) . ?
N25 C26 1.471(2) . ?
N25 C3 1.457(2) . ?
N18 C17 1.455(2) . ?
N18 C27 1.365(2) . ?
N18 C19 1.408(2) . ?
N5 C4 1.286(2) . ?
N5 C6 1.384(3) . ?
C12 C11 1.463(3) . ?
C1 C14 1.523(2) . ?
C24 C16 1.531(2) . ?
C24 C19 1.396(3) . ?
C24 C23 1.382(3) . ?
C17 H17 1.0000 . ?
C17 C16 1.548(2) . ?
C27 C26 1.536(3) . ?
C16 C15 1.525(2) . ?
C14 H14 1.0000 . ?
C14 C15 1.555(2) . ?
C11 C10 1.403(3) . ?
C11 C6 1.402(3) . ?
C19 C20 1.387(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.391(3) . ?
C21 C22 1.388(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C20 H20 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.383(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.393(3) . ?
C22 H22 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.397(3) . ?
C4 C3 1.513(2) . ?
C26 H26 1.0000 . ?
C26 C28 1.507(3) . ?
C3 H3A 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C6 C7 1.410(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(3) . ?
C8 H8 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
C16 O3 H3 109.5 . . ?
C12 N13 C14 117.24(15) . . ?
C4 N13 C12 121.85(14) . . ?
C4 N13 C14 120.65(14) . . ?
C1 N2 H2 119.1 . . ?
C1 N2 C3 121.74(15) . . ?
C3 N2 H2 119.1 . . ?
C17 N25 C26 108.35(14) . . ?
C17 N25 C3 116.84(14) . . ?
C3 N25 C26 120.65(14) . . ?
C27 N18 C17 112.43(15) . . ?
C27 N18 C19 134.11(15) . . ?
C19 N18 C17 108.74(14) . . ?
C4 N5 C6 116.44(16) . . ?
O2 C12 N13 120.76(16) . . ?
O2 C12 C11 125.29(17) . . ?
N13 C12 C11 113.94(16) . . ?
O1 C1 N2 123.92(17) . . ?
O1 C1 C14 119.26(16) . . ?
N2 C1 C14 116.81(15) . . ?
C19 C24 C16 110.05(16) . . ?
C23 C24 C16 129.55(17) . . ?
C23 C24 C19 119.78(16) . . ?
N25 C17 N18 103.14(14) . . ?
N25 C17 H17 110.2 . . ?
N25 C17 C16 117.26(15) . . ?
N18 C17 H17 110.2 . . ?
N18 C17 C16 105.39(14) . . ?
C16 C17 H17 110.2 . . ?
O4 C27 N18 126.90(18) . . ?
O4 C27 C26 126.86(18) . . ?
N18 C27 C26 106.23(15) . . ?
O3 C16 C24 109.73(13) . . ?
O3 C16 C17 114.12(14) . . ?
O3 C16 C15 105.70(14) . . ?
C24 C16 C17 99.32(14) . . ?
C15 C16 C24 116.61(15) . . ?
C15 C16 C17 111.64(14) . . ?
N13 C14 C1 111.84(14) . . ?
N13 C14 H14 106.1 . . ?
N13 C14 C15 114.24(13) . . ?
C1 C14 H14 106.1 . . ?
C1 C14 C15 111.75(14) . . ?
C15 C14 H14 106.1 . . ?
C10 C11 C12 120.56(18) . . ?
C6 C11 C12 119.12(17) . . ?
C6 C11 C10 120.32(17) . . ?
C24 C19 N18 109.08(15) . . ?
C20 C19 N18 128.43(17) . . ?
C20 C19 C24 122.49(18) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C22 C21 C20 121.87(17) . . ?
C16 C15 C14 115.27(14) . . ?
C16 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C14 C15 H15A 108.5 . . ?
C14 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C19 C20 C21 116.65(18) . . ?
C19 C20 H20 121.7 . . ?
C21 C20 H20 121.7 . . ?
C11 C10 H10 120.2 . . ?
C9 C10 C11 119.6(2) . . ?
C9 C10 H10 120.2 . . ?
C24 C23 H23 120.6 . . ?
C24 C23 C22 118.80(18) . . ?
C22 C23 H23 120.6 . . ?
C21 C22 C23 120.41(18) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C10 C9 H9 119.9 . . ?
C10 C9 C8 120.22(19) . . ?
C8 C9 H9 119.9 . . ?
N13 C4 C3 117.14(15) . . ?
N5 C4 N13 125.92(17) . . ?
N5 C4 C3 116.87(17) . . ?
N25 C26 C27 101.09(14) . . ?
N25 C26 H26 110.1 . . ?
N25 C26 C28 112.74(15) . . ?
C27 C26 H26 110.1 . . ?
C28 C26 C27 112.47(15) . . ?
C28 C26 H26 110.1 . . ?
N2 C3 C4 110.30(15) . . ?
N2 C3 H3A 107.9 . . ?
N25 C3 N2 115.29(15) . . ?
N25 C3 C4 107.26(14) . . ?
N25 C3 H3A 107.9 . . ?
C4 C3 H3A 107.9 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C6 C11 122.69(16) . . ?
N5 C6 C7 118.07(18) . . ?
C11 C6 C7 119.25(18) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.75(19) . . ?
C8 C7 H7 120.1 . . ?
C9 C8 H8 119.6 . . ?
C7 C8 C9 120.81(18) . . ?
C7 C8 H8 119.6 . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.438
_oxdiff_exptl_absorpt_empirical_full_min 0.575
