# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_20200628_1
_database_code_depnum_ccdc_archive 'CCDC 2017936'
_audit_update_record             
;
2020-07-21 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;
_audit_creation_date             2020-07-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H11 N O4'
_chemical_formula_sum            'C16 H11 N O4'
_chemical_formula_weight         281.26
_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           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   18.5170(2)
_cell_length_b                   6.91820(10)
_cell_length_c                   38.2895(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4905.05(10)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    12823
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.4270
_cell_measurement_theta_min      3.3110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            20065
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.808
_diffrn_reflns_theta_min         3.320
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00 -29.00   0.50    0.50    --    0.00  -9.00  87.00   50
  2  ω    100.00 125.00   0.50    0.50    --   94.60   9.00 -98.00   50
  3  ω     65.00  96.00   0.50    0.50    --   94.60  -9.00  87.00   62
  4  ω    -33.00   4.00   0.50    0.50    --    0.00 -82.00 120.00   74
  5  ω    -33.00   7.00   0.50    0.50    --    0.00 -82.00-180.00   80
  6  ω    -28.00  20.00   0.50    0.50    --    0.00 -82.00  60.00   96
  7  ω     91.00 165.00   0.50    0.50    --   94.60  82.00  90.00  148
  8  ω     42.00 124.00   0.50    0.50    --   94.60 -77.00-180.00  164
  9  ω      5.00 111.00   0.50    0.50    --   94.60 -30.00 150.00  212
 10  ω     53.00 100.00   0.50    0.50    --   94.60 -77.00 -90.00   94
 11  ω      5.00  30.00   0.50    0.50    --   94.60 -77.00-180.00   50
 12  ω    159.00 184.00   0.50    0.50    --   94.60  82.00 120.00   50
 13  ω    108.00 133.00   0.50    0.50    --   94.60  82.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0783144000
_diffrn_orient_matrix_UB_12      0.0258093000
_diffrn_orient_matrix_UB_13      0.0127477000
_diffrn_orient_matrix_UB_21      0.0265966000
_diffrn_orient_matrix_UB_22      -0.0023397000
_diffrn_orient_matrix_UB_23      -0.0381283000
_diffrn_orient_matrix_UB_31      -0.0088950000
_diffrn_orient_matrix_UB_32      0.2211360000
_diffrn_orient_matrix_UB_33      -0.0018721000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4510
_reflns_number_total             4810
_reflns_odcompleteness_completeness 99.00
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (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         0.255
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         4810
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0536P)²+2.1728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0966
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N0AA(H0AA), C0BA(H0BA), C1BA(H1BA), C5(H5), C12(H12), C2(H2A),
 C11(H11), C1AA(H1AB), C3(H3), C4AA(H4AA), C4(H4), C2AA(H2AA), C3AA(H3AA)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C5BA(H5BA,H5BB,H5BC)
2.c Idealised tetrahedral OH refined as rotating group:
 O1AA(H1AA), O2(H2)
;
_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
O1AA O 0.65302(4) 0.33378(14) 0.33924(2) 0.0217(2) Uani 1 1 d . . . . .
H1AA H 0.622078 0.354427 0.324382 0.032 Uiso 1 1 calc GR . . . .
O4 O 0.76122(4) 0.24649(14) 0.02462(2) 0.0208(2) Uani 1 1 d . . . . .
O3AA O 0.67795(4) 0.48531(14) 0.23515(2) 0.0216(2) Uani 1 1 d . . . . .
O0AA O 0.92599(4) 0.41115(13) 0.28638(2) 0.0213(2) Uani 1 1 d . . . . .
O3 O 0.69274(5) 0.36570(14) -0.01821(2) 0.0232(2) Uani 1 1 d . . . . .
O1 O 1.01394(4) 0.27003(14) -0.02478(2) 0.0215(2) Uani 1 1 d . . . . .
O2 O 0.74882(5) 0.47408(14) -0.07567(2) 0.0251(2) Uani 1 1 d . . . . .
H2 H 0.716513 0.453187 -0.061521 0.038 Uiso 1 1 calc GR . . . .
O2AA O 0.60326(4) 0.42696(14) 0.27961(2) 0.0234(2) Uani 1 1 d . . . . .
N1 N 1.04150(5) 0.17548(16) 0.03447(3) 0.0214(2) Uani 1 1 d . . . . .
H1 H 1.087155 0.154148 0.033041 0.026 Uiso 1 1 calc R . . . .
N0AA N 0.95731(5) 0.49650(17) 0.22698(3) 0.0231(2) Uani 1 1 d . . . . .
H0AA H 1.003675 0.490857 0.227826 0.028 Uiso 1 1 calc R . . . .
C3BA C 0.72961(6) 0.41132(17) 0.28950(3) 0.0160(2) Uani 1 1 d . . . . .
C6 C 0.92530(6) 0.20684(17) 0.05528(3) 0.0173(2) Uani 1 1 d . . . . .
C0BA C 0.84737(7) 0.34055(18) 0.33548(3) 0.0202(3) Uani 1 1 d . . . . .
H0BA H 0.886614 0.318927 0.350125 0.024 Uiso 1 1 calc R . . . .
C1 C 0.99840(6) 0.16240(18) 0.06418(3) 0.0193(3) Uani 1 1 d . . . . .
C8AA C 0.80168(6) 0.43054(17) 0.27689(3) 0.0155(2) Uani 1 1 d . . . . .
C7 C 0.92553(6) 0.24689(17) 0.01789(3) 0.0171(2) Uani 1 1 d . . . . .
C9 C 0.89047(6) 0.30693(17) -0.01433(3) 0.0168(2) Uani 1 1 d . . . . .
C1BA C 0.77739(7) 0.32254(18) 0.34751(3) 0.0200(3) Uani 1 1 d . . . . .
H1BA H 0.768811 0.287776 0.370607 0.024 Uiso 1 1 calc R . . . .
C5 C 0.87491(7) 0.21018(19) 0.08253(3) 0.0212(3) Uani 1 1 d . . . . .
H5 H 0.826892 0.240542 0.077993 0.025 Uiso 1 1 calc R . . . .
C5AA C 0.84023(6) 0.53763(18) 0.20785(3) 0.0181(3) Uani 1 1 d . . . . .
C13 C 0.81313(7) 0.42185(18) -0.06170(3) 0.0194(3) Uani 1 1 d . . . . .
C15 C 0.75320(6) 0.32493(18) -0.00699(3) 0.0173(2) Uani 1 1 d . . . . .
C2BA C 0.71947(6) 0.35665(17) 0.32493(3) 0.0179(2) Uani 1 1 d . . . . .
C14 C 0.81984(6) 0.35334(18) -0.02677(3) 0.0171(2) Uani 1 1 d . . . . .
C9AA C 0.85697(6) 0.39154(18) 0.30112(3) 0.0183(2) Uani 1 1 d . . . . .
C0AA C 0.91475(6) 0.54313(18) 0.19812(3) 0.0205(3) Uani 1 1 d . . . . .
C4BA C 0.66559(6) 0.44195(17) 0.26816(3) 0.0160(2) Uani 1 1 d . . . . .
C8 C 0.99691(6) 0.22835(18) 0.00852(3) 0.0188(3) Uani 1 1 d . . . . .
C10 C 0.94704(6) 0.32172(18) -0.03891(3) 0.0194(3) Uani 1 1 d . . . . .
C7AA C 0.91075(6) 0.46223(18) 0.25322(3) 0.0192(3) Uani 1 1 d . . . . .
C12 C 0.87235(7) 0.43963(19) -0.08403(3) 0.0224(3) Uani 1 1 d . . . . .
H12 H 0.866053 0.487440 -0.106526 0.027 Uiso 1 1 calc R . . . .
C6AA C 0.83913(6) 0.48019(17) 0.24459(3) 0.0169(2) Uani 1 1 d . . . . .
C2 C 1.02050(7) 0.12019(19) 0.09812(3) 0.0230(3) Uani 1 1 d . . . . .
H2A H 1.068466 0.091477 0.103116 0.028 Uiso 1 1 calc R . . . .
C11 C 0.94034(7) 0.38617(19) -0.07270(3) 0.0220(3) Uani 1 1 d . . . . .
H11 H 0.980177 0.393564 -0.087438 0.026 Uiso 1 1 calc R . . . .
C1AA C 0.93859(7) 0.5967(2) 0.16515(3) 0.0246(3) Uani 1 1 d . . . . .
H1AB H 0.987493 0.596301 0.159628 0.030 Uiso 1 1 calc R . . . .
C3 C 0.96873(7) 0.1225(2) 0.12407(3) 0.0258(3) Uani 1 1 d . . . . .
H3 H 0.981777 0.093421 0.146932 0.031 Uiso 1 1 calc R . . . .
C4AA C 0.79033(7) 0.5954(2) 0.18255(3) 0.0246(3) Uani 1 1 d . . . . .
H4AA H 0.741274 0.596709 0.187754 0.030 Uiso 1 1 calc R . . . .
C4 C 0.89689(7) 0.1680(2) 0.11636(3) 0.0257(3) Uani 1 1 d . . . . .
H4 H 0.863048 0.170038 0.134307 0.031 Uiso 1 1 calc R . . . .
C16 C 0.69432(7) 0.2196(2) 0.04402(3) 0.0246(3) Uani 1 1 d . . . . .
H16A H 0.661599 0.142178 0.030524 0.037 Uiso 1 1 calc GR . . . .
H16B H 0.672766 0.343271 0.048607 0.037 Uiso 1 1 calc GR . . . .
H16C H 0.704511 0.155799 0.065731 0.037 Uiso 1 1 calc GR . . . .
C2AA C 0.88726(7) 0.6506(2) 0.14077(3) 0.0269(3) Uani 1 1 d . . . . .
H2AA H 0.901534 0.686865 0.118418 0.032 Uiso 1 1 calc R . . . .
C5BA C 0.61473(7) 0.5109(2) 0.21314(3) 0.0271(3) Uani 1 1 d . . . . .
H5BA H 0.627903 0.491458 0.189142 0.041 Uiso 1 1 calc GR . . . .
H5BB H 0.596135 0.639390 0.216084 0.041 Uiso 1 1 calc GR . . . .
H5BC H 0.578383 0.418702 0.219637 0.041 Uiso 1 1 calc GR . . . .
C3AA C 0.81403(7) 0.6509(2) 0.14962(3) 0.0285(3) Uani 1 1 d . . . . .
H3AA H 0.780272 0.689182 0.133019 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
O1AA H1AA 0.8200 . ?
O1AA C2BA 1.3562(14) . ?
O4 C15 1.3345(15) . ?
O4 C16 1.4564(14) . ?
O3AA C4BA 1.3189(14) . ?
O3AA C5BA 1.4535(14) . ?
O0AA C9AA 1.4036(14) . ?
O0AA C7AA 1.3479(15) . ?
O3 C15 1.2319(15) . ?
O1 C8 1.3446(15) . ?
O1 C10 1.3983(14) . ?
O2 H2 0.8200 . ?
O2 C13 1.3545(15) . ?
O2AA C4BA 1.2390(14) . ?
N1 H1 0.8600 . ?
N1 C1 1.3926(16) . ?
N1 C8 1.3427(16) . ?
N0AA H0AA 0.8600 . ?
N0AA C0AA 1.3953(16) . ?
N0AA C7AA 1.3447(16) . ?
C3BA C8AA 1.4254(16) . ?
C3BA C2BA 1.4208(16) . ?
C3BA C4BA 1.4552(16) . ?
C6 C1 1.4292(16) . ?
C6 C7 1.4583(16) . ?
C6 C5 1.3999(17) . ?
C0BA H0BA 0.9300 . ?
C0BA C1BA 1.3809(17) . ?
C0BA C9AA 1.3738(17) . ?
C1 C2 1.3933(17) . ?
C8AA C9AA 1.4077(16) . ?
C8AA C6AA 1.4588(16) . ?
C7 C9 1.4546(16) . ?
C7 C8 1.3756(16) . ?
C9 C14 1.4284(16) . ?
C9 C10 1.4120(16) . ?
C1BA H1BA 0.9300 . ?
C1BA C2BA 1.3977(17) . ?
C5 H5 0.9300 . ?
C5 C4 1.3889(18) . ?
C5AA C0AA 1.4299(16) . ?
C5AA C6AA 1.4621(17) . ?
C5AA C4AA 1.3970(17) . ?
C13 C14 1.4241(16) . ?
C13 C12 1.3961(17) . ?
C15 C14 1.4611(16) . ?
C0AA C1AA 1.3874(18) . ?
C10 C11 1.3742(17) . ?
C7AA C6AA 1.3724(16) . ?
C12 H12 0.9300 . ?
C12 C11 1.3820(18) . ?
C2 H2A 0.9300 . ?
C2 C3 1.3810(18) . ?
C11 H11 0.9300 . ?
C1AA H1AB 0.9300 . ?
C1AA C2AA 1.3837(19) . ?
C3 H3 0.9300 . ?
C3 C4 1.3985(18) . ?
C4AA H4AA 0.9300 . ?
C4AA C3AA 1.3892(18) . ?
C4 H4 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C2AA H2AA 0.9300 . ?
C2AA C3AA 1.3978(18) . ?
C5BA H5BA 0.9600 . ?
C5BA H5BB 0.9600 . ?
C5BA H5BC 0.9600 . ?
C3AA H3AA 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
C2BA O1AA H1AA 109.5 . . ?
C15 O4 C16 114.83(9) . . ?
C4BA O3AA C5BA 116.34(9) . . ?
C7AA O0AA C9AA 102.33(9) . . ?
C8 O1 C10 102.35(9) . . ?
C13 O2 H2 109.5 . . ?
C1 N1 H1 127.2 . . ?
C8 N1 H1 127.2 . . ?
C8 N1 C1 105.66(10) . . ?
C0AA N0AA H0AA 127.2 . . ?
C7AA N0AA H0AA 127.2 . . ?
C7AA N0AA C0AA 105.69(10) . . ?
C8AA C3BA C4BA 123.97(10) . . ?
C2BA C3BA C8AA 118.16(10) . . ?
C2BA C3BA C4BA 117.86(10) . . ?
C1 C6 C7 105.80(10) . . ?
C5 C6 C1 117.20(11) . . ?
C5 C6 C7 136.93(11) . . ?
C1BA C0BA H0BA 121.2 . . ?
C9AA C0BA H0BA 121.2 . . ?
C9AA C0BA C1BA 117.66(11) . . ?
N1 C1 C6 109.51(10) . . ?
N1 C1 C2 127.38(11) . . ?
C2 C1 C6 123.07(11) . . ?
C3BA C8AA C6AA 138.96(11) . . ?
C9AA C8AA C3BA 116.09(10) . . ?
C9AA C8AA C6AA 104.95(10) . . ?
C9 C7 C6 152.33(11) . . ?
C8 C7 C6 103.95(10) . . ?
C8 C7 C9 103.55(10) . . ?
C14 C9 C7 139.09(11) . . ?
C10 C9 C7 104.76(10) . . ?
C10 C9 C14 116.15(11) . . ?
C0BA C1BA H1BA 120.1 . . ?
C0BA C1BA C2BA 119.89(11) . . ?
C2BA C1BA H1BA 120.1 . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.76(11) . . ?
C4 C5 H5 120.1 . . ?
C0AA C5AA C6AA 105.75(10) . . ?
C4AA C5AA C0AA 116.75(11) . . ?
C4AA C5AA C6AA 137.37(11) . . ?
O2 C13 C14 122.44(11) . . ?
O2 C13 C12 115.15(11) . . ?
C12 C13 C14 122.41(11) . . ?
O4 C15 C14 115.52(10) . . ?
O3 C15 O4 120.69(11) . . ?
O3 C15 C14 123.77(11) . . ?
O1AA C2BA C3BA 122.46(11) . . ?
O1AA C2BA C1BA 115.24(11) . . ?
C1BA C2BA C3BA 122.30(11) . . ?
C9 C14 C15 124.75(10) . . ?
C13 C14 C9 117.90(11) . . ?
C13 C14 C15 117.25(10) . . ?
O0AA C9AA C8AA 112.26(10) . . ?
C0BA C9AA O0AA 121.85(10) . . ?
C0BA C9AA C8AA 125.90(11) . . ?
N0AA C0AA C5AA 109.42(11) . . ?
C1AA C0AA N0AA 127.06(11) . . ?
C1AA C0AA C5AA 123.44(12) . . ?
O3AA C4BA C3BA 115.46(10) . . ?
O2AA C4BA O3AA 121.32(11) . . ?
O2AA C4BA C3BA 123.22(11) . . ?
O1 C8 C7 116.92(11) . . ?
N1 C8 O1 128.02(11) . . ?
N1 C8 C7 115.03(11) . . ?
O1 C10 C9 112.38(10) . . ?
C11 C10 O1 121.82(11) . . ?
C11 C10 C9 125.75(11) . . ?
O0AA C7AA C6AA 116.91(11) . . ?
N0AA C7AA O0AA 128.00(11) . . ?
N0AA C7AA C6AA 115.08(11) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 119.99(11) . . ?
C11 C12 H12 120.0 . . ?
C8AA C6AA C5AA 152.41(11) . . ?
C7AA C6AA C8AA 103.54(10) . . ?
C7AA C6AA C5AA 104.04(10) . . ?
C1 C2 H2A 121.2 . . ?
C3 C2 C1 117.70(11) . . ?
C3 C2 H2A 121.2 . . ?
C10 C11 C12 117.68(11) . . ?
C10 C11 H11 121.2 . . ?
C12 C11 H11 121.2 . . ?
C0AA C1AA H1AB 121.1 . . ?
C2AA C1AA C0AA 117.87(11) . . ?
C2AA C1AA H1AB 121.1 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.73(12) . . ?
C4 C3 H3 119.6 . . ?
C5AA C4AA H4AA 120.0 . . ?
C3AA C4AA C5AA 119.96(11) . . ?
C3AA C4AA H4AA 120.0 . . ?
C5 C4 C3 121.53(12) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1AA C2AA H2AA 119.9 . . ?
C1AA C2AA C3AA 120.20(12) . . ?
C3AA C2AA H2AA 119.9 . . ?
O3AA C5BA H5BA 109.5 . . ?
O3AA C5BA H5BB 109.5 . . ?
O3AA C5BA H5BC 109.5 . . ?
H5BA C5BA H5BB 109.5 . . ?
H5BA C5BA H5BC 109.5 . . ?
H5BB C5BA H5BC 109.5 . . ?
C4AA C3AA C2AA 121.75(13) . . ?
C4AA C3AA H3AA 119.1 . . ?
C2AA C3AA H3AA 119.1 . . ?

_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 1.777
_oxdiff_exptl_absorpt_empirical_full_min 0.561
