# Electronic Supplementary Material (ESI) for Organic & Biomolecular 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_yj-1
_database_code_depnum_ccdc_archive 'CCDC 2014782'
loop_
_audit_author_name
_audit_author_address
'Jiyu Wang'
;Chengdu Institute of Organic Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2021-01-04 downloaded from the CCDC.
;
_audit_creation_date             2019-11-18
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.10.31 svn.r3677 for OlexSys, GUI svn.r5972)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H21 N O2'
_chemical_formula_sum            'C22 H21 N O2'
_chemical_formula_weight         331.40
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.9597(10)
_cell_length_b                   15.0950(12)
_cell_length_c                   12.0193(12)
_cell_angle_alpha                90
_cell_angle_beta                 108.577(11)
_cell_angle_gamma                90
_cell_volume                     1712.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2988
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.0400
_cell_measurement_theta_min      2.5480
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6760
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.240
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  42.00   1.00    2.50    --   11.74 -77.00 -60.00   95
  2  ω     -3.00  83.00   1.00    2.50    --   11.74  57.00  60.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0128761000
_diffrn_orient_matrix_UB_12      0.0396903000
_diffrn_orient_matrix_UB_13      -0.0265760000
_diffrn_orient_matrix_UB_21      0.0310138000
_diffrn_orient_matrix_UB_22      -0.0248736000
_diffrn_orient_matrix_UB_23      -0.0354742000
_diffrn_orient_matrix_UB_31      -0.0673201000
_diffrn_orient_matrix_UB_32      -0.0039001000
_diffrn_orient_matrix_UB_33      -0.0435901000
_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                2392
_reflns_number_total             3018
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3018
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.066
_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)+(0.0515P)²+0.4352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1210
_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
2.a Ternary CH refined with riding coordinates:
 C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C12(H12A,H12B), C15(H15A,H15B), C14(H14A,H14B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C5(H5), C18(H18), C3(H3), C19(H19), C4(H4), C22(H22),
 C21(H21), C20(H20)
;
_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
O2 O 0.24411(14) 0.09689(8) 0.20341(11) 0.0226(3) Uani 1 1 d . . . . .
O1 O 0.39900(14) 0.42867(8) 0.15076(12) 0.0264(3) Uani 1 1 d . . . . .
N1 N 0.35420(17) 0.39369(10) 0.34781(13) 0.0218(4) Uani 1 1 d . . . . .
H1 H 0.405153 0.436782 0.337005 0.026 Uiso 1 1 calc R U . . .
C8 C 0.30743(18) 0.23750(12) 0.29016(15) 0.0159(4) Uani 1 1 d . . . . .
C9 C 0.33294(18) 0.32486(12) 0.27055(15) 0.0161(4) Uani 1 1 d . . . . .
C11 C 0.32134(18) 0.20135(12) 0.41064(15) 0.0164(4) Uani 1 1 d . . . . .
H11 H 0.343469 0.252046 0.464366 0.020 Uiso 1 1 calc R U . . .
C6 C 0.27268(18) 0.20619(11) 0.07358(15) 0.0156(4) Uani 1 1 d . . . . .
C1 C 0.31945(18) 0.29148(12) 0.05858(15) 0.0165(4) Uani 1 1 d . . . . .
C10 C 0.35397(18) 0.35395(12) 0.15794(16) 0.0173(4) Uani 1 1 d . . . . .
C2 C 0.32611(19) 0.31788(13) -0.05017(16) 0.0200(4) Uani 1 1 d . . . . .
H2 H 0.358670 0.374188 -0.059820 0.024 Uiso 1 1 calc R U . . .
C7 C 0.27272(18) 0.17515(12) 0.19211(16) 0.0168(4) Uani 1 1 d . . . . .
C17 C 0.30134(19) 0.40213(11) 0.44451(16) 0.0175(4) Uani 1 1 d . . . . .
C5 C 0.23024(19) 0.14885(13) -0.02156(16) 0.0200(4) Uani 1 1 d . . . . .
H5 H 0.198867 0.092151 -0.012250 0.024 Uiso 1 1 calc R U . . .
C18 C 0.3950(2) 0.41992(11) 0.55555(16) 0.0192(4) Uani 1 1 d . . . . .
H18 H 0.491610 0.424308 0.566994 0.023 Uiso 1 1 calc R U . . .
C3 C 0.2840(2) 0.25986(13) -0.14425(17) 0.0233(5) Uani 1 1 d . . . . .
H3 H 0.288849 0.277205 -0.217110 0.028 Uiso 1 1 calc R U . . .
C19 C 0.3439(2) 0.43108(12) 0.64907(16) 0.0233(5) Uani 1 1 d . . . . .
H19 H 0.406323 0.443521 0.723327 0.028 Uiso 1 1 calc R U . . .
C16 C 0.44771(19) 0.13754(12) 0.45309(16) 0.0211(4) Uani 1 1 d . . . . .
H16A H 0.428515 0.084286 0.405444 0.025 Uiso 1 1 calc R U . . .
H16B H 0.531772 0.165359 0.444732 0.025 Uiso 1 1 calc R U . . .
C12 C 0.18743(19) 0.15831(13) 0.42394(16) 0.0205(4) Uani 1 1 d . . . . .
H12A H 0.108771 0.199473 0.398374 0.025 Uiso 1 1 calc R U . . .
H12B H 0.163363 0.105896 0.374897 0.025 Uiso 1 1 calc R U . . .
C4 C 0.23466(19) 0.17615(13) -0.13032(16) 0.0223(5) Uani 1 1 d . . . . .
H4 H 0.204368 0.138094 -0.194329 0.027 Uiso 1 1 calc R U . . .
C22 C 0.1577(2) 0.39505(13) 0.42804(17) 0.0243(5) Uani 1 1 d . . . . .
H22 H 0.094936 0.383374 0.353669 0.029 Uiso 1 1 calc R U . . .
C15 C 0.4732(2) 0.11339(13) 0.58132(17) 0.0254(5) Uani 1 1 d . . . . .
H15A H 0.499333 0.166181 0.629413 0.030 Uiso 1 1 calc R U . . .
H15B H 0.551172 0.071696 0.606759 0.030 Uiso 1 1 calc R U . . .
C21 C 0.1077(2) 0.40529(13) 0.52184(19) 0.0282(5) Uani 1 1 d . . . . .
H21 H 0.011283 0.399743 0.510688 0.034 Uiso 1 1 calc R U . . .
C20 C 0.2003(2) 0.42382(13) 0.63265(18) 0.0262(5) Uani 1 1 d . . . . .
H20 H 0.166250 0.431326 0.695627 0.031 Uiso 1 1 calc R U . . .
C14 C 0.3410(2) 0.07241(14) 0.59814(17) 0.0276(5) Uani 1 1 d . . . . .
H14A H 0.358117 0.061208 0.680979 0.033 Uiso 1 1 calc R U . . .
H14B H 0.321555 0.016090 0.557288 0.033 Uiso 1 1 calc R U . . .
C13 C 0.2124(2) 0.13286(14) 0.55191(17) 0.0270(5) Uani 1 1 d . . . . .
H13A H 0.226878 0.186100 0.599467 0.032 Uiso 1 1 calc R U . . .
H13B H 0.129196 0.102853 0.558555 0.032 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
O2 C7 1.233(2) . ?
O1 C10 1.227(2) . ?
N1 H1 0.8600 . ?
N1 C9 1.364(2) . ?
N1 C17 1.426(2) . ?
C8 C9 1.377(2) . ?
C8 C11 1.512(2) . ?
C8 C7 1.461(2) . ?
C9 C10 1.500(3) . ?
C11 H11 0.9800 . ?
C11 C16 1.537(3) . ?
C11 C12 1.537(2) . ?
C6 C1 1.400(2) . ?
C6 C7 1.500(2) . ?
C6 C5 1.388(3) . ?
C1 C10 1.474(3) . ?
C1 C2 1.388(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(3) . ?
C17 C18 1.389(3) . ?
C17 C22 1.384(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.385(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.524(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.527(3) . ?
C4 H4 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.379(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.525(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.386(3) . ?
C20 H20 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.526(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?

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
C9 N1 H1 116.4 . . ?
C9 N1 C17 127.25(15) . . ?
C17 N1 H1 116.4 . . ?
C9 C8 C11 122.94(16) . . ?
C9 C8 C7 119.20(16) . . ?
C7 C8 C11 117.77(16) . . ?
N1 C9 C8 127.56(17) . . ?
N1 C9 C10 110.82(16) . . ?
C8 C9 C10 121.41(16) . . ?
C8 C11 H11 106.4 . . ?
C8 C11 C16 111.07(15) . . ?
C8 C11 C12 115.75(14) . . ?
C16 C11 H11 106.4 . . ?
C12 C11 H11 106.4 . . ?
C12 C11 C16 110.27(15) . . ?
C1 C6 C7 120.67(16) . . ?
C5 C6 C1 119.58(17) . . ?
C5 C6 C7 119.71(16) . . ?
C6 C1 C10 119.03(16) . . ?
C2 C1 C6 120.19(17) . . ?
C2 C1 C10 120.70(17) . . ?
O1 C10 C9 119.47(16) . . ?
O1 C10 C1 121.82(17) . . ?
C1 C10 C9 118.71(16) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.61(18) . . ?
C3 C2 H2 120.2 . . ?
O2 C7 C8 122.15(16) . . ?
O2 C7 C6 118.28(16) . . ?
C8 C7 C6 119.57(16) . . ?
C18 C17 N1 119.40(17) . . ?
C22 C17 N1 120.63(16) . . ?
C22 C17 C18 119.95(17) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 119.95(18) . . ?
C4 C5 H5 120.0 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.71(18) . . ?
C19 C18 H18 120.1 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.33(18) . . ?
C4 C3 H3 119.8 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.34(18) . . ?
C20 C19 H19 119.8 . . ?
C11 C16 H16A 109.7 . . ?
C11 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C15 C16 C11 109.91(16) . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
C11 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 C11 110.04(15) . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C5 C4 C3 120.31(18) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 120.04(18) . . ?
C21 C22 H22 120.0 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C16 C15 C14 110.98(16) . . ?
H15A C15 H15B 108.0 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C22 C21 H21 119.8 . . ?
C22 C21 C20 120.33(19) . . ?
C20 C21 H21 119.8 . . ?
C19 C20 C21 119.63(18) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C15 C14 C13 111.66(16) . . ?
H14A C14 H14B 107.9 . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C14 C13 C12 111.46(16) . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?

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
N1 C9 C10 O1 6.9(2) . . . . ?
N1 C9 C10 C1 -172.98(15) . . . . ?
N1 C17 C18 C19 177.89(15) . . . . ?
N1 C17 C22 C21 -178.57(17) . . . . ?
C8 C9 C10 O1 -168.16(17) . . . . ?
C8 C9 C10 C1 11.9(2) . . . . ?
C8 C11 C16 C15 171.26(15) . . . . ?
C8 C11 C12 C13 -174.66(16) . . . . ?
C9 N1 C17 C18 126.8(2) . . . . ?
C9 N1 C17 C22 -54.9(3) . . . . ?
C9 C8 C11 C16 -111.34(19) . . . . ?
C9 C8 C11 C12 121.93(19) . . . . ?
C9 C8 C7 O2 -177.47(16) . . . . ?
C9 C8 C7 C6 3.1(2) . . . . ?
C11 C8 C9 N1 -9.7(3) . . . . ?
C11 C8 C9 C10 164.47(15) . . . . ?
C11 C8 C7 O2 5.8(3) . . . . ?
C11 C8 C7 C6 -173.69(15) . . . . ?
C11 C16 C15 C14 57.3(2) . . . . ?
C11 C12 C13 C14 -55.9(2) . . . . ?
C6 C1 C10 O1 178.01(16) . . . . ?
C6 C1 C10 C9 -2.1(2) . . . . ?
C6 C1 C2 C3 1.1(3) . . . . ?
C6 C5 C4 C3 1.3(3) . . . . ?
C1 C6 C7 O2 -172.90(16) . . . . ?
C1 C6 C7 C8 6.6(2) . . . . ?
C1 C6 C5 C4 0.1(3) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C10 C1 C2 C3 -175.65(17) . . . . ?
C2 C1 C10 O1 -5.2(3) . . . . ?
C2 C1 C10 C9 174.68(15) . . . . ?
C2 C3 C4 C5 -1.6(3) . . . . ?
C7 C8 C9 N1 173.67(17) . . . . ?
C7 C8 C9 C10 -12.1(2) . . . . ?
C7 C8 C11 C16 65.3(2) . . . . ?
C7 C8 C11 C12 -61.4(2) . . . . ?
C7 C6 C1 C10 -6.7(2) . . . . ?
C7 C6 C1 C2 176.55(16) . . . . ?
C7 C6 C5 C4 -177.76(16) . . . . ?
C17 N1 C9 C8 -27.6(3) . . . . ?
C17 N1 C9 C10 157.64(17) . . . . ?
C17 C18 C19 C20 0.6(3) . . . . ?
C17 C22 C21 C20 0.8(3) . . . . ?
C5 C6 C1 C10 175.44(16) . . . . ?
C5 C6 C1 C2 -1.3(3) . . . . ?
C5 C6 C7 O2 5.0(3) . . . . ?
C5 C6 C7 C8 -175.54(16) . . . . ?
C18 C17 C22 C21 -0.3(3) . . . . ?
C18 C19 C20 C21 0.0(3) . . . . ?
C16 C11 C12 C13 58.2(2) . . . . ?
C16 C15 C14 C13 -55.3(2) . . . . ?
C12 C11 C16 C15 -59.06(19) . . . . ?
C22 C17 C18 C19 -0.4(3) . . . . ?
C22 C21 C20 C19 -0.7(3) . . . . ?
C15 C14 C13 C12 54.7(2) . . . . ?

_olex2_date_sample_data_collection 2019-11-11
_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 12.072
_oxdiff_exptl_absorpt_empirical_full_min 0.526
