# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_ah_5_7_p
_database_code_depnum_ccdc_archive 'CCDC 2192693'
loop_
_audit_author_name
_audit_author_address
'Christopher Pask'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2022-07-26 deposited with the CCDC.	2023-04-17 downloaded from the CCDC.
;
_audit_creation_date             2022-04-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H22 N2 O3'
_chemical_formula_sum            'C17 H22 N2 O3'
_chemical_formula_weight         302.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         C17H22N2O3
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                   12.1041(10)
_cell_length_b                   11.5162(9)
_cell_length_c                   10.8177(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.407(7)
_cell_angle_gamma                90
_cell_volume                     1501.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2571
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      28.9060
_cell_measurement_theta_min      2.5780
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             648
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
15 1 -9 0.0290
-15 -1 9 0.0595
-8 -13 -6 0.1044
8 13 6 0.1044
9 -11 7 0.0649
-9 11 -7 0.0649
5 -5 13 0.0766
-5 5 -13 0.0766

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
14.7456 1.1138 -8.8112 -0.1767 0.3983 0.9001
-14.5973 -0.7102 9.0643 0.2019 -0.3794 -0.9030
-8.1474 -12.6028 -5.5702 -0.7241 -0.6769 -0.1321
8.1474 12.6028 5.5702 0.7241 0.6769 0.1321
9.2062 -11.2222 6.5198 -0.6992 0.6748 -0.2363
-9.2062 11.2222 -6.5198 0.6992 -0.6748 0.2363
4.5423 -5.1726 13.4311 -0.2192 0.7357 -0.6408
-4.5423 5.1726 -13.4311 0.2192 -0.7357 0.6408

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8357
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.501
_diffrn_reflns_theta_min         2.589
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.850
_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  81.00   1.00   30.00    --    9.30  37.00-150.00   92
  2  ω    -44.00  -2.00   1.00   30.00    --    9.30 -19.00-120.00   42
  3  ω    -69.00  -7.00   1.00   30.00    --   -9.92 -57.00-180.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0104072000
_diffrn_orient_matrix_UB_12      0.0596843000
_diffrn_orient_matrix_UB_13      0.0101858000
_diffrn_orient_matrix_UB_21      0.0502006000
_diffrn_orient_matrix_UB_22      0.0038865000
_diffrn_orient_matrix_UB_23      0.0392975000
_diffrn_orient_matrix_UB_31      0.0289494000
_diffrn_orient_matrix_UB_32      0.0146842000
_diffrn_orient_matrix_UB_33      -0.0518470000
_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                2669
_reflns_number_total             3554
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3554
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0628
_refine_ls_restrained_S_all      1.087
_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)+(0.0425P)²+0.7387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1305
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17)
;
_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
O1 O 0.95180(13) 0.74895(13) 0.70996(13) 0.0222(4) Uani 1 1 d . . . . .
O2 O 0.54272(12) 0.70581(12) 0.27002(13) 0.0177(3) Uani 1 1 d . . . . .
O3 O 0.57192(11) 0.89017(11) 0.33561(12) 0.0139(3) Uani 1 1 d . . . . .
N1 N 0.89731(14) 0.62122(15) 0.55667(15) 0.0147(4) Uani 1 1 d . . . . .
N2 N 0.69178(14) 0.75087(14) 0.40717(15) 0.0129(4) Uani 1 1 d . . . . .
C1 C 0.91108(17) 0.51894(18) 0.63809(18) 0.0174(5) Uani 1 1 d . . . . .
H1A H 0.9679 0.5362 0.7075 0.021 Uiso 1 1 calc R U . . .
H1B H 0.9384 0.4532 0.5905 0.021 Uiso 1 1 calc R U . . .
C2 C 0.80404(18) 0.4830(2) 0.69085(19) 0.0210(5) Uani 1 1 d . . . . .
H2A H 0.7860 0.5423 0.7522 0.025 Uiso 1 1 calc R U . . .
H2B H 0.8175 0.4089 0.7361 0.025 Uiso 1 1 calc R U . . .
C3 C 0.70233(18) 0.46744(19) 0.5963(2) 0.0200(5) Uani 1 1 d . . . . .
H3A H 0.7224 0.4152 0.5293 0.024 Uiso 1 1 calc R U . . .
H3B H 0.6427 0.4292 0.6381 0.024 Uiso 1 1 calc R U . . .
C4 C 0.65739(17) 0.58100(18) 0.5382(2) 0.0184(5) Uani 1 1 d . . . . .
H4A H 0.6632 0.6417 0.6033 0.022 Uiso 1 1 calc R U . . .
H4B H 0.5776 0.5703 0.5114 0.022 Uiso 1 1 calc R U . . .
C5 C 0.71491(16) 0.62573(17) 0.42687(18) 0.0131(4) Uani 1 1 d . . . . .
H5 H 0.6800 0.5843 0.3519 0.016 Uiso 1 1 calc R U . . .
C6 C 0.83877(16) 0.60051(18) 0.43389(17) 0.0137(4) Uani 1 1 d . . . . .
H6A H 0.8495 0.5184 0.4106 0.016 Uiso 1 1 calc R U . . .
H6B H 0.8723 0.6497 0.3724 0.016 Uiso 1 1 calc R U . . .
C7 C 0.91111(17) 0.73009(18) 0.60303(19) 0.0164(4) Uani 1 1 d . . . . .
C8 C 0.87003(17) 0.82809(18) 0.51711(19) 0.0174(4) Uani 1 1 d . . . . .
H8A H 0.8999 0.8172 0.4358 0.021 Uiso 1 1 calc R U . . .
H8B H 0.8993 0.9025 0.5523 0.021 Uiso 1 1 calc R U . . .
C9 C 0.74312(16) 0.83550(17) 0.49683(18) 0.0144(4) Uani 1 1 d . . . . .
H9A H 0.7124 0.8236 0.5776 0.017 Uiso 1 1 calc R U . . .
H9B H 0.7222 0.9147 0.4676 0.017 Uiso 1 1 calc R U . . .
C10 C 0.59739(16) 0.77575(17) 0.33342(17) 0.0127(4) Uani 1 1 d . . . . .
C11 C 0.46199(16) 0.91815(18) 0.28062(18) 0.0151(4) Uani 1 1 d . . . . .
H11A H 0.4486 0.8782 0.1995 0.018 Uiso 1 1 calc R U . . .
H11B H 0.4569 1.0028 0.2654 0.018 Uiso 1 1 calc R U . . .
C12 C 0.37380(17) 0.88249(17) 0.36271(18) 0.0137(4) Uani 1 1 d . . . . .
C13 C 0.26465(17) 0.86799(18) 0.31188(19) 0.0165(4) Uani 1 1 d . . . . .
H13 H 0.2470 0.8781 0.2251 0.020 Uiso 1 1 calc R U . . .
C14 C 0.18114(18) 0.83902(18) 0.38591(19) 0.0189(5) Uani 1 1 d . . . . .
H14 H 0.1070 0.8298 0.3500 0.023 Uiso 1 1 calc R U . . .
C15 C 0.20660(18) 0.82351(18) 0.5132(2) 0.0187(5) Uani 1 1 d . . . . .
H15 H 0.1498 0.8043 0.5646 0.022 Uiso 1 1 calc R U . . .
C16 C 0.31513(18) 0.83622(18) 0.56413(18) 0.0169(4) Uani 1 1 d . . . . .
H16 H 0.3329 0.8248 0.6507 0.020 Uiso 1 1 calc R U . . .
C17 C 0.39834(17) 0.86554(17) 0.48985(18) 0.0150(4) Uani 1 1 d . . . . .
H17 H 0.4725 0.8741 0.5259 0.018 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
O1 C7 1.233(2) . ?
O2 C10 1.213(2) . ?
O3 C10 1.354(2) . ?
O3 C11 1.442(2) . ?
N1 C1 1.471(3) . ?
N1 C6 1.465(2) . ?
N1 C7 1.355(3) . ?
N2 C5 1.480(3) . ?
N2 C9 1.471(2) . ?
N2 C10 1.361(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.521(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.535(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.529(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.536(3) . ?
C5 H5 1.0000 . ?
C5 C6 1.522(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.516(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.533(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.508(3) . ?
C12 C13 1.392(3) . ?
C12 C17 1.393(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(3) . ?
C17 H17 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
C10 O3 C11 114.40(15) . . ?
C6 N1 C1 115.49(16) . . ?
C7 N1 C1 121.09(17) . . ?
C7 N1 C6 121.24(17) . . ?
C9 N2 C5 119.21(16) . . ?
C10 N2 C5 115.24(16) . . ?
C10 N2 C9 121.75(16) . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
N1 C1 C2 112.95(17) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
C1 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
C1 C2 C3 116.09(17) . . ?
H2A C2 H2B 107.4 . . ?
C3 C2 H2A 108.3 . . ?
C3 C2 H2B 108.3 . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 C2 113.94(18) . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C3 C4 H4A 108.3 . . ?
C3 C4 H4B 108.3 . . ?
C3 C4 C5 116.07(16) . . ?
H4A C4 H4B 107.4 . . ?
C5 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
N2 C5 C4 110.25(15) . . ?
N2 C5 H5 106.8 . . ?
N2 C5 C6 111.42(16) . . ?
C4 C5 H5 106.8 . . ?
C6 C5 C4 114.45(16) . . ?
C6 C5 H5 106.8 . . ?
N1 C6 C5 113.85(15) . . ?
N1 C6 H6A 108.8 . . ?
N1 C6 H6B 108.8 . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
O1 C7 N1 122.33(19) . . ?
O1 C7 C8 121.53(19) . . ?
N1 C7 C8 116.11(18) . . ?
C7 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
C7 C8 C9 113.30(17) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
N2 C9 C8 114.38(16) . . ?
N2 C9 H9A 108.7 . . ?
N2 C9 H9B 108.7 . . ?
C8 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
O2 C10 O3 122.89(18) . . ?
O2 C10 N2 125.08(18) . . ?
O3 C10 N2 112.00(17) . . ?
O3 C11 H11A 109.2 . . ?
O3 C11 H11B 109.2 . . ?
O3 C11 C12 111.90(15) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C13 C12 C11 119.86(18) . . ?
C13 C12 C17 118.63(18) . . ?
C17 C12 C11 121.50(18) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.09(19) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.7(2) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.55(19) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.57(19) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 H17 119.8 . . ?
C16 C17 C12 120.45(19) . . ?
C16 C17 H17 119.8 . . ?

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
O1 C7 C8 C9 -106.6(2) . . . . ?
O3 C11 C12 C13 -159.72(17) . . . . ?
O3 C11 C12 C17 21.5(3) . . . . ?
N1 C1 C2 C3 51.5(3) . . . . ?
N1 C7 C8 C9 71.4(2) . . . . ?
N2 C5 C6 N1 82.8(2) . . . . ?
C1 N1 C6 C5 94.5(2) . . . . ?
C1 N1 C7 O1 11.4(3) . . . . ?
C1 N1 C7 C8 -166.68(17) . . . . ?
C1 C2 C3 C4 -69.9(2) . . . . ?
C2 C3 C4 C5 83.7(2) . . . . ?
C3 C4 C5 N2 -160.72(18) . . . . ?
C3 C4 C5 C6 -34.2(3) . . . . ?
C4 C5 C6 N1 -43.1(2) . . . . ?
C5 N2 C9 C8 55.6(2) . . . . ?
C5 N2 C10 O2 -11.8(3) . . . . ?
C5 N2 C10 O3 169.99(15) . . . . ?
C6 N1 C1 C2 -74.1(2) . . . . ?
C6 N1 C7 O1 173.81(18) . . . . ?
C6 N1 C7 C8 -4.2(3) . . . . ?
C7 N1 C1 C2 89.3(2) . . . . ?
C7 N1 C6 C5 -68.9(2) . . . . ?
C7 C8 C9 N2 -79.1(2) . . . . ?
C9 N2 C5 C4 70.8(2) . . . . ?
C9 N2 C5 C6 -57.4(2) . . . . ?
C9 N2 C10 O2 -169.62(17) . . . . ?
C9 N2 C10 O3 12.1(2) . . . . ?
C10 O3 C11 C12 73.9(2) . . . . ?
C10 N2 C5 C4 -87.7(2) . . . . ?
C10 N2 C5 C6 144.13(16) . . . . ?
C10 N2 C9 C8 -147.43(18) . . . . ?
C11 O3 C10 O2 13.9(2) . . . . ?
C11 O3 C10 N2 -167.79(15) . . . . ?
C11 C12 C13 C14 -177.83(18) . . . . ?
C11 C12 C17 C16 178.01(18) . . . . ?
C12 C13 C14 C15 -0.3(3) . . . . ?
C13 C12 C17 C16 -0.8(3) . . . . ?
C13 C14 C15 C16 -0.5(3) . . . . ?
C14 C15 C16 C17 0.7(3) . . . . ?
C15 C16 C17 C12 -0.1(3) . . . . ?
C17 C12 C13 C14 1.0(3) . . . . ?

_olex2_date_sample_data_collection 2022-04-11
_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 1.146
_oxdiff_exptl_absorpt_empirical_full_min 0.899
