# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_lactim_4d
_database_code_depnum_ccdc_archive 'CCDC 2025507'
loop_
_audit_author_name
_audit_author_address
'Kazunobu Igawa'
;Kyushu University
Japan
;
_audit_update_record             
;
2021-10-05 deposited with the CCDC.	2021-12-21 downloaded from the CCDC.
;
_audit_creation_date             2020-08-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H17 N O2'
_chemical_formula_sum            'C28 H17 N O2'
_chemical_formula_weight         399.42
_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/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                   14.4902(13)
_cell_length_b                   5.7693(5)
_cell_length_c                   25.421(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.486(9)
_cell_angle_gamma                90
_cell_volume                     2074.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2953
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.4500
_cell_measurement_theta_min      2.3600
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.961
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_unetI/netI     0.1047
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            17284
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.486
_diffrn_reflns_theta_min         2.406
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00 -14.00   0.50  140.00    --   -8.90  45.00   0.00  114
  2  ω     -4.00  22.00   0.50  140.00    --   -8.90  45.00   0.00   52
  3  ω     38.00  79.00   0.50  140.00    --   -8.90  45.00   0.00   82
  4  ω    -98.00  75.00   0.50  140.00    --   -8.90  45.00 150.00  346
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC HyPix-6000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2818
_reflns_number_total             5287
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5287
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1343
_refine_ls_R_factor_gt           0.0627
_refine_ls_restrained_S_all      1.000
_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)+(0.0681P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1539
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.77270(10) 0.5045(3) 0.40523(6) 0.0377(4) Uani 1 1 d . . . . .
C1 C 0.49687(14) 0.4138(4) 0.12773(8) 0.0319(5) Uani 1 1 d . . . . .
H1 H 0.449309 0.445353 0.096477 0.038 Uiso 1 1 calc R U . . .
N1 N 0.82497(11) 0.1797(3) 0.36967(7) 0.0357(4) Uani 1 1 d . . . . .
O2 O 0.64107(10) 0.3235(3) 0.41676(6) 0.0404(4) Uani 1 1 d . . . . .
C2 C 0.51887(14) 0.5734(3) 0.16800(8) 0.0314(5) Uani 1 1 d . . . . .
H2 H 0.484545 0.714847 0.164945 0.038 Uiso 1 1 calc R U . . .
C3 C 0.59057(13) 0.5349(3) 0.21376(8) 0.0291(5) Uani 1 1 d . . . . .
C4 C 0.60304(14) 0.6882(4) 0.25870(9) 0.0319(5) Uani 1 1 d . . . . .
H4 H 0.569485 0.830784 0.255201 0.038 Uiso 1 1 calc R U . . .
C5 C 0.66086(14) 0.6359(4) 0.30566(9) 0.0311(5) Uani 1 1 d . . . . .
H5 H 0.663940 0.734156 0.335975 0.037 Uiso 1 1 calc R U . . .
C6 C 0.71801(13) 0.4322(3) 0.31024(8) 0.0294(5) Uani 1 1 d . . . . .
C7 C 0.77299(14) 0.3624(4) 0.36027(8) 0.0338(5) Uani 1 1 d . . . . .
C8 C 0.83561(13) 0.0546(4) 0.32518(9) 0.0327(5) Uani 1 1 d . . . . .
C9 C 0.89273(14) -0.1473(4) 0.33625(10) 0.0385(5) Uani 1 1 d . . . . .
H9 H 0.918778 -0.190198 0.372496 0.046 Uiso 1 1 calc R U . . .
C10 C 0.91018(14) -0.2786(4) 0.29543(10) 0.0389(6) Uani 1 1 d . . . . .
H10 H 0.942117 -0.422446 0.303139 0.047 Uiso 1 1 calc R U . . .
C11 C 0.88150(14) -0.2043(4) 0.24161(10) 0.0365(5) Uani 1 1 d . . . . .
C12 C 0.91207(15) -0.3208(4) 0.19971(11) 0.0442(6) Uani 1 1 d . . . . .
H12 H 0.944941 -0.463500 0.207283 0.053 Uiso 1 1 calc R U . . .
C13 C 0.89591(15) -0.2350(4) 0.14897(11) 0.0473(6) Uani 1 1 d . . . . .
H13 H 0.915626 -0.318980 0.121192 0.057 Uiso 1 1 calc R U . . .
C14 C 0.84973(15) -0.0206(4) 0.13769(10) 0.0437(6) Uani 1 1 d . . . . .
H14 H 0.841222 0.044792 0.102670 0.052 Uiso 1 1 calc R U . . .
C15 C 0.81709(14) 0.0937(4) 0.17708(9) 0.0345(5) Uani 1 1 d . . . . .
H15 H 0.787058 0.239741 0.169036 0.041 Uiso 1 1 calc R U . . .
C16 C 0.82662(13) 0.0018(3) 0.22899(9) 0.0322(5) Uani 1 1 d . . . . .
C17 C 0.79232(13) 0.1153(3) 0.27235(9) 0.0312(5) Uani 1 1 d . . . . .
C18 C 0.71976(13) 0.2923(3) 0.26527(8) 0.0283(5) Uani 1 1 d . . . . .
C19 C 0.64613(13) 0.3282(3) 0.21751(8) 0.0276(5) Uani 1 1 d . . . . .
C20 C 0.61834(13) 0.1621(3) 0.17650(8) 0.0295(5) Uani 1 1 d . . . . .
H20 H 0.650970 0.018333 0.179010 0.035 Uiso 1 1 calc R U . . .
C21 C 0.54578(14) 0.2018(4) 0.13322(9) 0.0322(5) Uani 1 1 d . . . . .
H21 H 0.528239 0.085036 0.106595 0.039 Uiso 1 1 calc R U . . .
C22 C 0.69854(14) 0.4743(4) 0.42986(8) 0.0336(5) Uani 1 1 d . . . . .
C23 C 0.69847(14) 0.6448(4) 0.47263(8) 0.0350(5) Uani 1 1 d . . . . .
C24 C 0.75562(15) 0.8405(4) 0.47930(9) 0.0402(6) Uani 1 1 d . . . . .
H24 H 0.799176 0.864372 0.456748 0.048 Uiso 1 1 calc R U . . .
C25 C 0.74907(18) 1.0004(4) 0.51873(10) 0.0470(6) Uani 1 1 d . . . . .
H25 H 0.788633 1.133499 0.523368 0.056 Uiso 1 1 calc R U . . .
C26 C 0.6857(2) 0.9687(4) 0.55136(10) 0.0505(7) Uani 1 1 d . . . . .
H26 H 0.681377 1.079758 0.578316 0.061 Uiso 1 1 calc R U . . .
C27 C 0.62846(19) 0.7746(4) 0.54476(10) 0.0521(7) Uani 1 1 d . . . . .
H27 H 0.584788 0.752524 0.567321 0.063 Uiso 1 1 calc R U . . .
C28 C 0.63422(16) 0.6134(4) 0.50585(9) 0.0426(6) Uani 1 1 d . . . . .
H28 H 0.594528 0.480632 0.501517 0.051 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 1.407(3) . ?
O1 C22 1.367(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.362(3) . ?
C1 C21 1.405(3) . ?
N1 C7 1.288(3) . ?
N1 C8 1.378(3) . ?
O2 C22 1.201(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.400(3) . ?
C3 C4 1.425(3) . ?
C3 C19 1.431(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.336(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.428(3) . ?
C6 C7 1.406(3) . ?
C6 C18 1.404(3) . ?
C8 C9 1.421(3) . ?
C8 C17 1.398(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.352(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.408(3) . ?
C11 C12 1.409(3) . ?
C11 C16 1.428(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.354(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.406(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.366(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.401(3) . ?
C16 C17 1.458(3) . ?
C17 C18 1.449(3) . ?
C18 C19 1.448(3) . ?
C19 C20 1.409(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.367(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.466(3) . ?
C23 C24 1.389(3) . ?
C23 C28 1.397(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.373(3) . ?
C28 H28 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
C22 O1 C7 116.02(16) . . ?
C2 C1 H1 120.6 . . ?
C2 C1 C21 118.85(19) . . ?
C21 C1 H1 120.6 . . ?
C7 N1 C8 116.17(18) . . ?
C1 C2 H2 119.1 . . ?
C1 C2 C3 121.89(19) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 C4 120.70(18) . . ?
C2 C3 C19 119.57(19) . . ?
C4 C3 C19 119.46(19) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.50(19) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.99(19) . . ?
C18 C6 C5 121.26(19) . . ?
C18 C6 C7 117.73(19) . . ?
N1 C7 O1 115.49(19) . . ?
N1 C7 C6 126.7(2) . . ?
C6 C7 O1 117.86(19) . . ?
N1 C8 C9 115.5(2) . . ?
N1 C8 C17 123.40(19) . . ?
C17 C8 C9 121.1(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(2) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.7(2) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 120.9(2) . . ?
C10 C11 C16 120.3(2) . . ?
C12 C11 C16 118.6(2) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.9(2) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.5(2) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.0 . . ?
C14 C15 C16 121.9(2) . . ?
C16 C15 H15 119.0 . . ?
C11 C16 C17 117.9(2) . . ?
C15 C16 C11 117.6(2) . . ?
C15 C16 C17 124.18(19) . . ?
C8 C17 C16 117.26(18) . . ?
C8 C17 C18 117.30(19) . . ?
C18 C17 C16 125.40(19) . . ?
C6 C18 C17 116.39(19) . . ?
C6 C18 C19 117.44(17) . . ?
C19 C18 C17 126.05(18) . . ?
C3 C19 C18 118.51(18) . . ?
C20 C19 C3 116.81(18) . . ?
C20 C19 C18 124.34(18) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.90(19) . . ?
C21 C20 H20 119.1 . . ?
C1 C21 H21 119.7 . . ?
C20 C21 C1 120.6(2) . . ?
C20 C21 H21 119.7 . . ?
O1 C22 C23 112.39(18) . . ?
O2 C22 O1 122.2(2) . . ?
O2 C22 C23 125.46(19) . . ?
C24 C23 C22 122.68(19) . . ?
C24 C23 C28 119.3(2) . . ?
C28 C23 C22 117.9(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(2) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(2) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.7(2) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.5(2) . . ?
C28 C27 H27 119.7 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.0(2) . . ?
C27 C28 H28 120.0 . . ?

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
O1 C22 C23 C24 12.3(3) . . . . ?
O1 C22 C23 C28 -171.29(19) . . . . ?
C1 C2 C3 C4 -170.76(18) . . . . ?
C1 C2 C3 C19 3.3(3) . . . . ?
N1 C8 C9 C10 -177.94(18) . . . . ?
N1 C8 C17 C16 165.97(17) . . . . ?
N1 C8 C17 C18 -11.6(3) . . . . ?
O2 C22 C23 C24 -167.5(2) . . . . ?
O2 C22 C23 C28 8.9(3) . . . . ?
C2 C1 C21 C20 -4.2(3) . . . . ?
C2 C3 C4 C5 169.48(18) . . . . ?
C2 C3 C19 C18 -179.91(17) . . . . ?
C2 C3 C19 C20 -6.3(3) . . . . ?
C3 C4 C5 C6 5.5(3) . . . . ?
C3 C19 C20 C21 4.2(3) . . . . ?
C4 C3 C19 C18 -5.7(3) . . . . ?
C4 C3 C19 C20 167.85(17) . . . . ?
C4 C5 C6 C7 -174.28(18) . . . . ?
C4 C5 C6 C18 4.4(3) . . . . ?
C5 C6 C7 O1 -2.4(3) . . . . ?
C5 C6 C7 N1 177.91(19) . . . . ?
C5 C6 C18 C17 169.20(17) . . . . ?
C5 C6 C18 C19 -14.4(3) . . . . ?
C6 C18 C19 C3 14.8(3) . . . . ?
C6 C18 C19 C20 -158.26(18) . . . . ?
C7 O1 C22 O2 5.8(3) . . . . ?
C7 O1 C22 C23 -174.08(17) . . . . ?
C7 N1 C8 C9 -179.66(17) . . . . ?
C7 N1 C8 C17 -1.0(3) . . . . ?
C7 C6 C18 C17 -12.1(3) . . . . ?
C7 C6 C18 C19 164.29(17) . . . . ?
C8 N1 C7 O1 -172.04(15) . . . . ?
C8 N1 C7 C6 7.7(3) . . . . ?
C8 C9 C10 C11 7.3(3) . . . . ?
C8 C17 C18 C6 17.7(3) . . . . ?
C8 C17 C18 C19 -158.34(18) . . . . ?
C9 C8 C17 C16 -15.4(3) . . . . ?
C9 C8 C17 C18 166.94(18) . . . . ?
C9 C10 C11 C12 169.9(2) . . . . ?
C9 C10 C11 C16 -5.2(3) . . . . ?
C10 C11 C12 C13 -171.0(2) . . . . ?
C10 C11 C16 C15 166.84(18) . . . . ?
C10 C11 C16 C17 -7.1(3) . . . . ?
C11 C12 C13 C14 1.8(3) . . . . ?
C11 C16 C17 C8 17.0(3) . . . . ?
C11 C16 C17 C18 -165.59(18) . . . . ?
C12 C11 C16 C15 -8.4(3) . . . . ?
C12 C11 C16 C17 177.61(18) . . . . ?
C12 C13 C14 C15 -3.5(3) . . . . ?
C13 C14 C15 C16 -1.1(3) . . . . ?
C14 C15 C16 C11 7.1(3) . . . . ?
C14 C15 C16 C17 -179.40(19) . . . . ?
C15 C16 C17 C8 -156.52(19) . . . . ?
C15 C16 C17 C18 20.9(3) . . . . ?
C16 C11 C12 C13 4.2(3) . . . . ?
C16 C17 C18 C6 -159.71(18) . . . . ?
C16 C17 C18 C19 24.3(3) . . . . ?
C17 C8 C9 C10 3.4(3) . . . . ?
C17 C18 C19 C3 -169.20(18) . . . . ?
C17 C18 C19 C20 17.7(3) . . . . ?
C18 C6 C7 O1 178.89(16) . . . . ?
C18 C6 C7 N1 -0.8(3) . . . . ?
C18 C19 C20 C21 177.40(18) . . . . ?
C19 C3 C4 C5 -4.6(3) . . . . ?
C19 C20 C21 C1 1.0(3) . . . . ?
C21 C1 C2 C3 2.0(3) . . . . ?
C22 O1 C7 N1 -97.7(2) . . . . ?
C22 O1 C7 C6 82.6(2) . . . . ?
C22 C23 C24 C25 176.9(2) . . . . ?
C22 C23 C28 C27 -176.9(2) . . . . ?
C23 C24 C25 C26 -0.5(4) . . . . ?
C24 C23 C28 C27 -0.3(3) . . . . ?
C24 C25 C26 C27 0.3(4) . . . . ?
C25 C26 C27 C28 -0.1(4) . . . . ?
C26 C27 C28 C23 0.1(4) . . . . ?
C28 C23 C24 C25 0.5(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.552 0.000 114.7 37.7 ?
2 0.000 -0.993 0.500 114.7 37.7 ?

_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
;
