# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_wguo5cult
_database_code_depnum_ccdc_archive 'CCDC 2080963'
loop_
_audit_author_name
_audit_author_address
'Herman Sung'
;The Hong Kong University of Science and Technology
Hong Kong
;
_audit_update_record             
;
2021-04-29 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_audit_creation_date             2020-11-20
_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        
'Phenyl (S)-2-((4-methoxyphenyl)amino)-2-phenylacetate'
_chemical_formula_moiety         'C21 H19 N O3'
_chemical_formula_sum            'C21 H19 N O3'
_chemical_formula_weight         333.37
_chemical_absolute_configuration ad
_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      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   20.2280(4)
_cell_length_b                   7.9448(2)
_cell_length_c                   10.7105(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.888(2)
_cell_angle_gamma                90
_cell_volume                     1715.00(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3471
_cell_measurement_temperature    99.93(17)
_cell_measurement_theta_max      72.3690
_cell_measurement_theta_min      4.3790
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
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    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4868
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.565
_diffrn_reflns_theta_min         4.143
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.93(17)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1788
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     80.00 173.00   1.00   10.00    --  104.18  30.00 -90.00   93
  2  ω   -109.00 -15.00   1.00    4.00    --  -40.20 -37.00-120.00   94
  3  ω    -64.00  30.00   1.00    4.00    --  -40.20  37.00  60.00   94
  4  ω    -20.00  73.00   1.00    4.00    --   40.20 -77.00 150.00   93
  5  ω     31.00 102.00   1.00   10.00    --  104.18-111.00 -30.00   71
  6  ω     26.00 109.00   1.00   10.00    --  104.18-111.00-180.00   83
  7  ω    108.00 153.00   1.00   10.00    --  104.18  77.00-180.00   45
  8  ω     34.00 122.00   1.00   10.00    --  104.18 -61.00-180.00   88
  9  ω     20.00 106.00   1.00   10.00    --  104.18 -94.00  30.00   86
 10  ω     47.00 132.00   1.00   10.00    --  104.18 -45.00   0.00   85
 11  ω     76.00 168.00   1.00   10.00    --  104.18  61.00 -30.00   92
;
_diffrn_measurement_device       'kappa 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      0.0175825000
_diffrn_orient_matrix_UB_12      0.1887513000
_diffrn_orient_matrix_UB_13      0.0073933000
_diffrn_orient_matrix_UB_21      0.0733810000
_diffrn_orient_matrix_UB_22      -0.0449773000
_diffrn_orient_matrix_UB_23      0.0346077000
_diffrn_orient_matrix_UB_31      0.0122647000
_diffrn_orient_matrix_UB_32      -0.0011369000
_diffrn_orient_matrix_UB_33      -0.1398500000
_diffrn_oxdiff_digest_frames     
;
01b48b6497bb50c5924c95c4e8d1f8f79b00027e33e
;
_diffrn_oxdiff_digest_hkl        
;
015a54516616a3b9c9604bd0f9139bb51b0d70
;
_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_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.700
_reflns_Friedel_fraction_full    0.846
_reflns_Friedel_fraction_max     0.791
_reflns_number_gt                2924
_reflns_number_total             3026
_reflns_odcompleteness_completeness 99.51
_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 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_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         0.234
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 1161 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3026
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0283
_refine_ls_restrained_S_all      1.040
_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)+(0.0331P)²+0.5582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0695
_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
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C22(H22), C23(H23), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
;
_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 0.45908(7) 0.2350(2) 0.13411(12) 0.0245(3) Uani 1 1 d . . . . .
O2 O 0.46288(6) 0.29942(19) 0.33971(12) 0.0182(3) Uani 1 1 d . . . . .
O3 O 0.86687(6) 0.2188(2) 0.11115(12) 0.0214(3) Uani 1 1 d . . . . .
N1 N 0.59337(7) 0.2506(2) 0.14128(14) 0.0172(3) Uani 1 1 d . . . . .
H1 H 0.5688 0.2057 0.0807 0.021 Uiso 1 1 calc R . . . .
C1 C 0.48921(9) 0.2806(2) 0.22862(17) 0.0155(4) Uani 1 1 d . . . . .
C2 C 0.56272(9) 0.3259(2) 0.24350(17) 0.0147(4) Uani 1 1 d . . . . .
H2 H 0.5820 0.2733 0.3210 0.018 Uiso 1 1 calc R . . . .
C3 C 0.57058(9) 0.5169(3) 0.25859(17) 0.0149(4) Uani 1 1 d . . . . .
C4 C 0.58441(9) 0.6177(3) 0.15782(18) 0.0174(4) Uani 1 1 d . . . . .
H4 H 0.5876 0.5696 0.0794 0.021 Uiso 1 1 calc R . . . .
C5 C 0.59352(9) 0.7905(3) 0.17412(18) 0.0200(4) Uani 1 1 d . . . . .
H5 H 0.6030 0.8575 0.1067 0.024 Uiso 1 1 calc R . . . .
C6 C 0.58843(9) 0.8623(3) 0.29083(19) 0.0208(4) Uani 1 1 d . . . . .
H6 H 0.5946 0.9776 0.3017 0.025 Uiso 1 1 calc R . . . .
C7 C 0.57421(10) 0.7624(3) 0.39149(18) 0.0209(4) Uani 1 1 d . . . . .
H7 H 0.5704 0.8109 0.4696 0.025 Uiso 1 1 calc R . . . .
C8 C 0.56562(10) 0.5903(3) 0.37576(18) 0.0173(4) Uani 1 1 d . . . . .
H8 H 0.5565 0.5235 0.4435 0.021 Uiso 1 1 calc R . . . .
C11 C 0.39427(9) 0.2714(3) 0.34620(17) 0.0168(4) Uani 1 1 d . . . . .
C12 C 0.34697(10) 0.3594(3) 0.27249(19) 0.0204(4) Uani 1 1 d . . . . .
H12 H 0.3592 0.4340 0.2116 0.024 Uiso 1 1 calc R . . . .
C13 C 0.28046(10) 0.3340(3) 0.2913(2) 0.0241(5) Uani 1 1 d . . . . .
H13 H 0.2477 0.3915 0.2422 0.029 Uiso 1 1 calc R . . . .
C14 C 0.26268(10) 0.2233(3) 0.3830(2) 0.0241(5) Uani 1 1 d . . . . .
H14 H 0.2182 0.2074 0.3954 0.029 Uiso 1 1 calc R . . . .
C15 C 0.31128(10) 0.1365(3) 0.45598(19) 0.0235(5) Uani 1 1 d . . . . .
H15 H 0.2994 0.0624 0.5174 0.028 Uiso 1 1 calc R . . . .
C16 C 0.37769(10) 0.1602(3) 0.43729(17) 0.0188(4) Uani 1 1 d . . . . .
H16 H 0.4106 0.1020 0.4856 0.023 Uiso 1 1 calc R . . . .
C21 C 0.66215(9) 0.2487(3) 0.13802(17) 0.0157(4) Uani 1 1 d . . . . .
C22 C 0.68952(9) 0.1740(3) 0.03478(17) 0.0174(4) Uani 1 1 d . . . . .
H22 H 0.6615 0.1290 -0.0302 0.021 Uiso 1 1 calc R . . . .
C23 C 0.75726(10) 0.1667(3) 0.02882(18) 0.0191(4) Uani 1 1 d . . . . .
H23 H 0.7746 0.1171 -0.0400 0.023 Uiso 1 1 calc R . . . .
C24 C 0.80006(9) 0.2332(3) 0.12559(18) 0.0173(4) Uani 1 1 d . . . . .
C25 C 0.77404(9) 0.3055(3) 0.22846(18) 0.0186(4) Uani 1 1 d . . . . .
H25 H 0.8023 0.3489 0.2936 0.022 Uiso 1 1 calc R . . . .
C26 C 0.70522(9) 0.3131(3) 0.23432(18) 0.0177(4) Uani 1 1 d . . . . .
H26 H 0.6881 0.3619 0.3036 0.021 Uiso 1 1 calc R . . . .
C27 C 0.91124(10) 0.2911(3) 0.2066(2) 0.0284(5) Uani 1 1 d . . . . .
H27A H 0.9561 0.2756 0.1858 0.043 Uiso 1 1 calc GR . . . .
H27B H 0.9055 0.2372 0.2851 0.043 Uiso 1 1 calc GR . . . .
H27C H 0.9021 0.4092 0.2131 0.043 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
O1 C1 1.193(2) . ?
O2 C1 1.353(2) . ?
O2 C11 1.413(2) . ?
O3 C24 1.378(2) . ?
O3 C27 1.422(2) . ?
N1 H1 0.8600 . ?
N1 C2 1.434(2) . ?
N1 C21 1.395(2) . ?
C1 C2 1.525(2) . ?
C2 H2 0.9800 . ?
C2 C3 1.533(3) . ?
C3 C4 1.391(3) . ?
C3 C8 1.395(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.394(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.389(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.387(3) . ?
C8 H8 0.9300 . ?
C11 C12 1.378(3) . ?
C11 C16 1.378(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.392(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.388(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.387(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(3) . ?
C16 H16 0.9300 . ?
C21 C22 1.409(3) . ?
C21 C26 1.390(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.378(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.396(3) . ?
C24 C25 1.385(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.400(3) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

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
C1 O2 C11 119.20(14) . . ?
C24 O3 C27 116.79(15) . . ?
C2 N1 H1 119.3 . . ?
C21 N1 H1 119.3 . . ?
C21 N1 C2 121.38(15) . . ?
O1 C1 O2 124.68(17) . . ?
O1 C1 C2 125.71(17) . . ?
O2 C1 C2 109.61(15) . . ?
N1 C2 C1 107.64(15) . . ?
N1 C2 H2 107.6 . . ?
N1 C2 C3 116.47(15) . . ?
C1 C2 H2 107.6 . . ?
C1 C2 C3 109.63(15) . . ?
C3 C2 H2 107.6 . . ?
C4 C3 C2 120.91(17) . . ?
C4 C3 C8 119.49(18) . . ?
C8 C3 C2 119.58(17) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.17(18) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.96(19) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.07(19) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.10(19) . . ?
C8 C7 H7 120.0 . . ?
C3 C8 H8 119.9 . . ?
C7 C8 C3 120.21(19) . . ?
C7 C8 H8 119.9 . . ?
C12 C11 O2 121.92(17) . . ?
C12 C11 C16 122.13(17) . . ?
C16 C11 O2 115.77(16) . . ?
C11 C12 H12 120.8 . . ?
C11 C12 C13 118.39(19) . . ?
C13 C12 H12 120.8 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.43(19) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.99(18) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 119.97(19) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 119.07(18) . . ?
C11 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
N1 C21 C22 118.93(16) . . ?
C26 C21 N1 122.75(16) . . ?
C26 C21 C22 118.30(16) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.84(17) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.37(17) . . ?
C24 C23 H23 119.8 . . ?
O3 C24 C23 115.93(17) . . ?
O3 C24 C25 124.49(17) . . ?
C25 C24 C23 119.58(17) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.01(18) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 120.90(17) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
O3 C27 H27A 109.5 . . ?
O3 C27 H27B 109.5 . . ?
O3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
O1 C1 C2 N1 -19.7(3) . . . . ?
O1 C1 C2 C3 107.9(2) . . . . ?
O2 C1 C2 N1 160.11(15) . . . . ?
O2 C1 C2 C3 -72.31(19) . . . . ?
O2 C11 C12 C13 -175.07(18) . . . . ?
O2 C11 C16 C15 174.94(17) . . . . ?
O3 C24 C25 C26 -179.66(19) . . . . ?
N1 C2 C3 C4 22.4(2) . . . . ?
N1 C2 C3 C8 -155.78(16) . . . . ?
N1 C21 C22 C23 -178.84(18) . . . . ?
N1 C21 C26 C25 178.66(19) . . . . ?
C1 O2 C11 C12 -57.3(2) . . . . ?
C1 O2 C11 C16 127.40(18) . . . . ?
C1 C2 C3 C4 -100.03(19) . . . . ?
C1 C2 C3 C8 81.7(2) . . . . ?
C2 N1 C21 C22 -179.56(17) . . . . ?
C2 N1 C21 C26 2.4(3) . . . . ?
C2 C3 C4 C5 -177.94(17) . . . . ?
C2 C3 C8 C7 178.44(18) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C4 C3 C8 C7 0.2(3) . . . . ?
C4 C5 C6 C7 -0.1(3) . . . . ?
C5 C6 C7 C8 0.5(3) . . . . ?
C6 C7 C8 C3 -0.6(3) . . . . ?
C8 C3 C4 C5 0.3(3) . . . . ?
C11 O2 C1 O1 -3.1(3) . . . . ?
C11 O2 C1 C2 177.15(16) . . . . ?
C11 C12 C13 C14 0.5(3) . . . . ?
C12 C11 C16 C15 -0.3(3) . . . . ?
C12 C13 C14 C15 -0.4(3) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C15 C16 C11 0.4(3) . . . . ?
C16 C11 C12 C13 -0.1(3) . . . . ?
C21 N1 C2 C1 -170.69(17) . . . . ?
C21 N1 C2 C3 65.8(2) . . . . ?
C21 C22 C23 C24 0.1(3) . . . . ?
C22 C21 C26 C25 0.6(3) . . . . ?
C22 C23 C24 O3 179.64(18) . . . . ?
C22 C23 C24 C25 0.6(3) . . . . ?
C23 C24 C25 C26 -0.7(3) . . . . ?
C24 C25 C26 C21 0.1(3) . . . . ?
C26 C21 C22 C23 -0.7(3) . . . . ?
C27 O3 C24 C23 177.84(19) . . . . ?
C27 O3 C24 C25 -3.1(3) . . . . ?

_olex2_date_sample_data_collection 2020-10-23
_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 1.227
_oxdiff_exptl_absorpt_empirical_full_min 0.877
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether'
