# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
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data_a21040304
_database_code_depnum_ccdc_archive 'CCDC 2076650'
_audit_update_record             
;
2021-04-11 deposited with the CCDC.	2021-06-11 downloaded from the CCDC.
;
_audit_creation_date             2021-04-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H19 N O3'
_chemical_formula_sum            'C18 H19 N O3'
_chemical_formula_weight         297.34
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'LX-6Cl I2'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.90381(18)
_cell_length_b                   8.25775(16)
_cell_length_c                   12.5469(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.190(3)
_cell_angle_gamma                90
_cell_volume                     777.98(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2949
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      75.8350
_cell_measurement_theta_min      3.6860
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.867
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3546
_diffrn_reflns_point_group_measured_fraction_full 0.717
_diffrn_reflns_point_group_measured_fraction_max 0.685
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.960
_diffrn_reflns_theta_min         3.708
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -21.00   1.00    1.00    --  -41.14 -57.00 150.00   91
  2  ω    -69.00  25.00   1.00    1.00    --  -41.14  57.00 -60.00   94
  3  ω     18.00  72.00   1.00    1.00    --   41.14 -99.00   0.00   54
  4  ω     72.00  97.00   1.00    1.00    --   41.14-125.00-180.00   25
  5  ω     74.00 102.00   1.00    3.65    --  112.00-111.00  90.00   28
  6  ω     61.00 103.00   1.00    3.65    --  112.00-111.00-150.00   42
  7  ω     98.00 128.00   1.00    3.65    --  112.00 -77.00 150.00   30
  8  ω     86.00 174.00   1.00    3.65    --  112.00  45.00 -90.00   88
  9  ω     43.00  71.00   1.00    3.65    --  112.00-111.00  90.00   28
 10  ω     33.00 107.00   1.00    3.65    --  112.00 -94.00 120.00   74
 11  ω    115.00 146.00   1.00    3.65    --  112.00 111.00-150.00   31
 12  ω    148.00 173.00   1.00    3.65    --  112.00 111.00-150.00   25
 13  ω     36.00 137.00   1.00    3.65    --  112.00 -30.00  90.00  101
 14  ω    114.00 151.00   1.00    3.65    --  112.00 111.00  90.00   37
 15  ω     42.00  70.00   1.00    3.65    --  112.00 -77.00 150.00   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0207773000
_diffrn_orient_matrix_UB_12      0.0593184000
_diffrn_orient_matrix_UB_13      -0.1197993000
_diffrn_orient_matrix_UB_21      -0.1919497000
_diffrn_orient_matrix_UB_22      0.0546126000
_diffrn_orient_matrix_UB_23      -0.0132665000
_diffrn_orient_matrix_UB_31      0.0697318000
_diffrn_orient_matrix_UB_32      0.1681398000
_diffrn_orient_matrix_UB_33      0.0466486000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.304
_reflns_Friedel_fraction_full    0.388
_reflns_Friedel_fraction_max     0.344
_reflns_number_gt                2186
_reflns_number_total             2225
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.148
_refine_diff_density_min         -0.139
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details 
;
 Flack x determined using 505 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.09(15)
_refine_ls_extinction_coef       0.0043(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2225
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      1.064
_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)+(0.0380P)²+0.0842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0722
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C4(H4A,H4B), C12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_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
C1 C 0.3571(2) 0.5824(2) 0.70307(14) 0.0260(4) Uani 1 1 d . . . . .
H1A H 0.4196 0.6505 0.7660 0.031 Uiso 1 1 calc R . . . .
H1B H 0.2488 0.5445 0.7157 0.031 Uiso 1 1 calc R . . . .
C2 C 0.3083(2) 0.6831(2) 0.59612(13) 0.0241(3) Uani 1 1 d . . . . .
H2 H 0.2247 0.6200 0.5364 0.029 Uiso 1 1 calc R . . . .
C3 C 0.2146(2) 0.8373(2) 0.61253(14) 0.0283(4) Uani 1 1 d . . . . .
H3A H 0.1069 0.8079 0.6294 0.034 Uiso 1 1 calc R . . . .
H3B H 0.2912 0.8945 0.6771 0.034 Uiso 1 1 calc R . . . .
C4 C 0.1653(2) 0.9516(2) 0.51297(15) 0.0310(4) Uani 1 1 d . . . . .
H4A H 0.1089 1.0474 0.5312 0.037 Uiso 1 1 calc R . . . .
H4B H 0.2724 0.9853 0.4970 0.037 Uiso 1 1 calc R . . . .
C5 C 0.6436(2) 0.4600(2) 0.71367(13) 0.0262(4) Uani 1 1 d . . . . .
C6 C 0.7127(2) 0.6297(2) 0.71886(14) 0.0254(4) Uani 1 1 d . . . . .
C7 C 0.6206(2) 0.7508(2) 0.64599(14) 0.0245(3) Uani 1 1 d . . . . .
C8 C 0.6933(2) 0.9049(2) 0.65020(16) 0.0302(4) Uani 1 1 d . . . . .
H8 H 0.6332 0.9846 0.6004 0.036 Uiso 1 1 calc R . . . .
C9 C 0.8561(2) 0.9386(3) 0.72927(18) 0.0364(4) Uani 1 1 d . . . . .
H9 H 0.9037 1.0423 0.7332 0.044 Uiso 1 1 calc R . . . .
C10 C 0.9487(2) 0.8207(3) 0.80213(17) 0.0354(4) Uani 1 1 d . . . . .
H10 H 1.0576 0.8450 0.8550 0.042 Uiso 1 1 calc R . . . .
C11 C 0.8785(2) 0.6657(3) 0.79614(15) 0.0303(4) Uani 1 1 d . . . . .
H11 H 0.9423 0.5852 0.8438 0.036 Uiso 1 1 calc R . . . .
C12 C 0.3892(2) 0.2806(2) 0.68547(14) 0.0269(4) Uani 1 1 d . . . . .
H12A H 0.4580 0.2094 0.6533 0.032 Uiso 1 1 calc R . . . .
H12B H 0.2694 0.2864 0.6333 0.032 Uiso 1 1 calc R . . . .
C13 C 0.3820(2) 0.2092(2) 0.79515(14) 0.0280(4) Uani 1 1 d . . . . .
C14 C 0.5239(3) 0.1193(3) 0.86284(17) 0.0411(5) Uani 1 1 d . . . . .
H14 H 0.6261 0.1057 0.8420 0.049 Uiso 1 1 calc R . . . .
C15 C 0.5136(4) 0.0497(3) 0.96133(19) 0.0527(6) Uani 1 1 d . . . . .
H15 H 0.6089 -0.0106 1.0059 0.063 Uiso 1 1 calc R . . . .
C16 C 0.3644(3) 0.0691(3) 0.99366(17) 0.0474(6) Uani 1 1 d . . . . .
H16 H 0.3582 0.0209 1.0594 0.057 Uiso 1 1 calc R . . . .
C17 C 0.2229(3) 0.1602(3) 0.92849(16) 0.0411(5) Uani 1 1 d . . . . .
H17 H 0.1225 0.1756 0.9509 0.049 Uiso 1 1 calc R . . . .
C18 C 0.2320(2) 0.2287(3) 0.82934(15) 0.0323(4) Uani 1 1 d . . . . .
H18 H 0.1361 0.2886 0.7850 0.039 Uiso 1 1 calc R . . . .
N1 N 0.46883(18) 0.44298(19) 0.69903(12) 0.0261(3) Uani 1 1 d . . . . .
O1 O 0.74551(17) 0.34303(17) 0.72280(11) 0.0324(3) Uani 1 1 d . . . . .
O2 O 0.46420(15) 0.71688(16) 0.56196(9) 0.0259(3) Uani 1 1 d . . . . .
O3 O 0.04685(16) 0.8758(2) 0.41593(11) 0.0358(3) Uani 1 1 d . . . . .
H3 H 0.0991 0.8594 0.3699 0.054 Uiso 1 1 calc GR . . . .


_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
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.522(2) . ?
C1 N1 1.461(2) . ?
C2 H2 0.9800 . ?
C2 C3 1.519(2) . ?
C2 O2 1.453(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.516(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 O3 1.428(2) . ?
C5 C6 1.498(3) . ?
C5 N1 1.343(2) . ?
C5 O1 1.240(2) . ?
C6 C7 1.396(2) . ?
C6 C11 1.397(2) . ?
C7 C8 1.390(3) . ?
C7 O2 1.380(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.386(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.388(3) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.515(2) . ?
C12 N1 1.468(2) . ?
C13 C14 1.391(3) . ?
C13 C18 1.391(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(3) . ?
C18 H18 0.9300 . ?
O3 H3 0.8200 . ?

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
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
N1 C1 C2 112.92(14) . . ?
C1 C2 H2 108.0 . . ?
C3 C2 C1 109.79(14) . . ?
C3 C2 H2 108.0 . . ?
O2 C2 C1 111.10(13) . . ?
O2 C2 H2 108.0 . . ?
O2 C2 C3 111.91(14) . . ?
C2 C3 H3A 108.5 . . ?
C2 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 C2 114.90(15) . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
O3 C4 C3 111.16(16) . . ?
O3 C4 H4A 109.4 . . ?
O3 C4 H4B 109.4 . . ?
N1 C5 C6 116.72(16) . . ?
O1 C5 C6 120.49(15) . . ?
O1 C5 N1 122.79(18) . . ?
C7 C6 C5 122.20(15) . . ?
C7 C6 C11 119.11(17) . . ?
C11 C6 C5 118.63(17) . . ?
C8 C7 C6 120.38(16) . . ?
O2 C7 C6 120.95(16) . . ?
O2 C7 C8 118.41(16) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.44(18) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.97(19) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.68(17) . . ?
C11 C10 H10 120.2 . . ?
C6 C11 H11 119.8 . . ?
C10 C11 C6 120.39(18) . . ?
C10 C11 H11 119.8 . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
N1 C12 H12A 109.0 . . ?
N1 C12 H12B 109.0 . . ?
N1 C12 C13 112.75(14) . . ?
C14 C13 C12 120.72(18) . . ?
C18 C13 C12 120.83(16) . . ?
C18 C13 C14 118.43(17) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.7(2) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(2) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.5(2) . . ?
C18 C17 H17 120.2 . . ?
C13 C18 H18 119.4 . . ?
C17 C18 C13 121.11(19) . . ?
C17 C18 H18 119.4 . . ?
C1 N1 C12 118.80(13) . . ?
C5 N1 C1 121.29(15) . . ?
C5 N1 C12 119.80(15) . . ?
C7 O2 C2 116.99(12) . . ?
C4 O3 H3 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
C1 C2 C3 C4 177.71(14) . . . . ?
C1 C2 O2 C7 -39.0(2) . . . . ?
C2 C1 N1 C5 77.38(19) . . . . ?
C2 C1 N1 C12 -106.36(17) . . . . ?
C2 C3 C4 O3 60.42(19) . . . . ?
C3 C2 O2 C7 84.12(18) . . . . ?
C5 C6 C7 C8 -177.03(15) . . . . ?
C5 C6 C7 O2 -2.9(2) . . . . ?
C5 C6 C11 C10 178.81(16) . . . . ?
C6 C5 N1 C1 -7.9(2) . . . . ?
C6 C5 N1 C12 175.86(14) . . . . ?
C6 C7 C8 C9 -1.6(2) . . . . ?
C6 C7 O2 C2 71.1(2) . . . . ?
C7 C6 C11 C10 1.5(3) . . . . ?
C7 C8 C9 C10 1.4(3) . . . . ?
C8 C7 O2 C2 -114.70(17) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
C9 C10 C11 C6 -1.7(3) . . . . ?
C11 C6 C7 C8 0.2(2) . . . . ?
C11 C6 C7 O2 174.24(15) . . . . ?
C12 C13 C14 C15 -177.8(2) . . . . ?
C12 C13 C18 C17 178.46(18) . . . . ?
C13 C12 N1 C1 -82.51(18) . . . . ?
C13 C12 N1 C5 93.80(19) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C14 C13 C18 C17 -0.1(3) . . . . ?
C14 C15 C16 C17 -0.8(4) . . . . ?
C15 C16 C17 C18 1.4(4) . . . . ?
C16 C17 C18 C13 -1.0(3) . . . . ?
C18 C13 C14 C15 0.7(3) . . . . ?
N1 C1 C2 C3 -172.21(14) . . . . ?
N1 C1 C2 O2 -47.88(19) . . . . ?
N1 C5 C6 C7 -42.4(2) . . . . ?
N1 C5 C6 C11 140.35(17) . . . . ?
N1 C12 C13 C14 -88.9(2) . . . . ?
N1 C12 C13 C18 92.62(19) . . . . ?
O1 C5 C6 C7 137.63(17) . . . . ?
O1 C5 C6 C11 -39.6(2) . . . . ?
O1 C5 N1 C1 172.00(16) . . . . ?
O1 C5 N1 C12 -4.2(2) . . . . ?
O2 C2 C3 C4 53.86(19) . . . . ?
O2 C7 C8 C9 -175.84(16) . . . . ?

_olex2_date_sample_data_collection 2021-04-03
_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 1.144
_oxdiff_exptl_absorpt_empirical_full_min 0.818
