# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_221028k_0m
_database_code_depnum_ccdc_archive 'CCDC 2265550'
loop_
_audit_author_name
_audit_author_address
'You Zhou'
;Central China Normal University
China
;
_audit_update_record             
;
2023-05-26 deposited with the CCDC.	2023-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H20 Cl3 N O3'
_chemical_formula_weight         500.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

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                   5.5560(3)
_cell_length_b                   21.2465(12)
_cell_length_c                   19.5024(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.515(2)
_cell_angle_gamma                90
_cell_volume                     2287.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9011
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      63.38

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.566
_shelx_estimated_absorpt_T_min   0.748
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker PHOTON III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20551
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.685
_diffrn_reflns_theta_max         63.503
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5657
_reflns_number_gt                4584
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0524P)²+0.6040P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5657
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1057
_refine_ls_wR_factor_gt          0.0996
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.6564(3) 0.88610(7) 0.49351(8) 0.0196(3) Uani 1 1 d . . . . .
C2 C 0.4791(3) 0.87644(7) 0.53719(8) 0.0192(3) Uani 1 1 d . . . . .
H2 H 0.346341 0.904774 0.535571 0.023 Uiso 1 1 calc R U . . .
C3 C 0.4915(3) 0.82620(7) 0.58332(8) 0.0176(3) Uani 1 1 d . . . . .
H3 H 0.369239 0.820270 0.613037 0.021 Uiso 1 1 calc R U . . .
C4 C 0.6863(3) 0.78485(7) 0.58504(7) 0.0153(3) Uani 1 1 d . . . . .
C5 C 0.8644(3) 0.79323(7) 0.54184(8) 0.0181(3) Uani 1 1 d . . . . .
H5 H 0.996508 0.764699 0.543369 0.022 Uiso 1 1 calc R U . . .
C6 C 0.8490(3) 0.84359(7) 0.49621(8) 0.0197(3) Uani 1 1 d . . . . .
H6 H 0.971221 0.849226 0.466413 0.024 Uiso 1 1 calc R U . . .
C7 C 0.6414(4) 0.94031(8) 0.44324(9) 0.0299(4) Uani 1 1 d . . . . .
H7A H 0.473008 0.954520 0.434207 0.045 Uiso 1 1 calc R U . . .
H7B H 0.698638 0.926573 0.399932 0.045 Uiso 1 1 calc R U . . .
H7C H 0.742868 0.975037 0.462918 0.045 Uiso 1 1 calc R U . . .
C8 C 0.3612(3) 0.66239(7) 0.58450(8) 0.0166(3) Uani 1 1 d . . . . .
C9 C 0.3582(3) 0.67835(7) 0.51452(8) 0.0173(3) Uani 1 1 d . . . . .
H9 H 0.481579 0.704825 0.500557 0.021 Uiso 1 1 calc R U . . .
C10 C 0.1782(3) 0.65611(7) 0.46551(8) 0.0191(3) Uani 1 1 d . . . . .
H10 H 0.177891 0.667925 0.418520 0.023 Uiso 1 1 calc R U . . .
C11 C -0.0021(3) 0.61659(7) 0.48474(8) 0.0187(3) Uani 1 1 d . . . . .
C12 C -0.0059(3) 0.60090(7) 0.55389(8) 0.0189(3) Uani 1 1 d . . . . .
H12 H -0.130528 0.574704 0.567600 0.023 Uiso 1 1 calc R U . . .
C13 C 0.1747(3) 0.62398(7) 0.60281(8) 0.0188(3) Uani 1 1 d . . . . .
H13 H 0.170922 0.613290 0.649980 0.023 Uiso 1 1 calc R U . . .
C14 C -0.3352(3) 0.54864(8) 0.44765(10) 0.0258(4) Uani 1 1 d . . . . .
H14A H -0.248380 0.511639 0.467672 0.039 Uiso 1 1 calc R U . . .
H14B H -0.436465 0.536443 0.405296 0.039 Uiso 1 1 calc R U . . .
H14C H -0.437880 0.565833 0.480803 0.039 Uiso 1 1 calc R U . . .
C15 C 0.5583(3) 0.68016(7) 0.63785(8) 0.0167(3) Uani 1 1 d . . . . .
C16 C 0.6432(3) 0.64732(7) 0.69639(8) 0.0174(3) Uani 1 1 d . . . . .
H16 H 0.576589 0.609452 0.712012 0.021 Uiso 1 1 calc R U . . .
C17 C 0.8493(3) 0.68007(7) 0.72973(8) 0.0177(3) Uani 1 1 d . . . . .
C18 C 0.8784(3) 0.73182(7) 0.68903(8) 0.0169(3) Uani 1 1 d . . . . .
C19 C 1.0203(3) 0.66855(7) 0.78958(8) 0.0185(3) Uani 1 1 d . . . . .
C20 C 1.2116(3) 0.71758(7) 0.79998(8) 0.0176(3) Uani 1 1 d . . . . .
C21 C 1.2171(3) 0.76889(7) 0.75542(8) 0.0178(3) Uani 1 1 d . . . . .
C22 C 1.3982(3) 0.81444(8) 0.76410(8) 0.0207(3) Uani 1 1 d . . . . .
H22 H 1.396171 0.849163 0.733347 0.025 Uiso 1 1 calc R U . . .
C23 C 1.5809(3) 0.80849(8) 0.81809(8) 0.0220(3) Uani 1 1 d . . . . .
H23 H 1.706318 0.839049 0.824382 0.026 Uiso 1 1 calc R U . . .
C24 C 1.5812(3) 0.75740(8) 0.86350(8) 0.0220(3) Uani 1 1 d . . . . .
H24 H 1.707029 0.753320 0.900496 0.026 Uiso 1 1 calc R U . . .
C25 C 1.3990(3) 0.71293(8) 0.85463(8) 0.0202(3) Uani 1 1 d . . . . .
H25 H 1.400233 0.678654 0.885957 0.024 Uiso 1 1 calc R U . . .
N1 N 0.7072(2) 0.73354(6) 0.63366(6) 0.0158(3) Uani 1 1 d . . . . .
O1 O -0.1652(2) 0.59512(6) 0.43194(6) 0.0249(3) Uani 1 1 d . . . . .
O2 O 1.0463(2) 0.77749(5) 0.69841(5) 0.0187(2) Uani 1 1 d . . . . .
O3 O 1.0164(2) 0.62270(5) 0.82864(6) 0.0244(3) Uani 1 1 d . . . . .
C26 C 0.8695(3) 0.48838(8) 0.77858(9) 0.0211(3) Uani 1 1 d . . . . .
H26 H 0.920923 0.532727 0.789322 0.025 Uiso 1 1 calc R U . . .
Cl1 Cl 0.55075(7) 0.48372(2) 0.77515(2) 0.02768(11) Uani 1 1 d . . . . .
Cl2 Cl 1.00887(8) 0.43853(2) 0.84396(2) 0.02812(12) Uani 1 1 d . . . . .
Cl3 Cl 0.95988(8) 0.46731(2) 0.69756(2) 0.03159(12) Uani 1 1 d . . . . .


_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 C2 1.389(2) . ?
C1 C6 1.397(2) . ?
C1 C7 1.509(2) . ?
C2 C3 1.393(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(2) . ?
C4 N1 1.4409(18) . ?
C5 C6 1.388(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.397(2) . ?
C8 C9 1.405(2) . ?
C8 C15 1.472(2) . ?
C9 C10 1.386(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(2) . ?
C10 H10 0.9500 . ?
C11 O1 1.3704(18) . ?
C11 C12 1.392(2) . ?
C12 C13 1.393(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 O1 1.424(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.375(2) . ?
C15 N1 1.412(2) . ?
C16 C17 1.431(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(2) . ?
C17 C19 1.440(2) . ?
C18 O2 1.3439(19) . ?
C18 N1 1.3560(18) . ?
C19 O3 1.238(2) . ?
C19 C20 1.486(2) . ?
C20 C21 1.397(2) . ?
C20 C25 1.406(2) . ?
C21 O2 1.3898(17) . ?
C21 C22 1.392(2) . ?
C22 C23 1.383(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.401(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 Cl1 1.7672(17) . ?
C26 Cl2 1.7673(16) . ?
C26 Cl3 1.7690(18) . ?
C26 H26 1.0000 . ?

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
C2 C1 C6 118.37(14) . . ?
C2 C1 C7 121.37(15) . . ?
C6 C1 C7 120.25(16) . . ?
C1 C2 C3 121.54(15) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C4 C3 C2 118.73(16) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C5 C4 C3 120.84(14) . . ?
C5 C4 N1 119.25(14) . . ?
C3 C4 N1 119.88(15) . . ?
C4 C5 C6 119.61(15) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 120.91(16) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 117.52(14) . . ?
C13 C8 C15 118.90(14) . . ?
C9 C8 C15 123.43(15) . . ?
C10 C9 C8 121.06(15) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.37(15) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
O1 C11 C10 115.69(14) . . ?
O1 C11 C12 124.52(15) . . ?
C10 C11 C12 119.78(14) . . ?
C11 C12 C13 119.36(15) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C8 121.89(15) . . ?
C12 C13 H13 119.1 . . ?
C8 C13 H13 119.1 . . ?
O1 C14 H14A 109.5 . . ?
O1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N1 107.93(13) . . ?
C16 C15 C8 127.90(15) . . ?
N1 C15 C8 124.00(13) . . ?
C15 C16 C17 108.16(14) . . ?
C15 C16 H16 125.9 . . ?
C17 C16 H16 125.9 . . ?
C18 C17 C16 105.48(13) . . ?
C18 C17 C19 119.55(14) . . ?
C16 C17 C19 134.90(15) . . ?
O2 C18 N1 120.13(13) . . ?
O2 C18 C17 128.58(13) . . ?
N1 C18 C17 111.29(14) . . ?
O3 C19 C17 125.20(15) . . ?
O3 C19 C20 121.98(14) . . ?
C17 C19 C20 112.81(14) . . ?
C21 C20 C25 117.38(15) . . ?
C21 C20 C19 121.88(13) . . ?
C25 C20 C19 120.72(14) . . ?
O2 C21 C22 115.11(13) . . ?
O2 C21 C20 122.63(14) . . ?
C22 C21 C20 122.24(14) . . ?
C23 C22 C21 119.13(15) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 120.00(16) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.19(14) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C20 121.05(15) . . ?
C24 C25 H25 119.5 . . ?
C20 C25 H25 119.5 . . ?
C18 N1 C15 107.15(12) . . ?
C18 N1 C4 122.79(13) . . ?
C15 N1 C4 129.92(12) . . ?
C11 O1 C14 117.88(13) . . ?
C18 O2 C21 114.48(12) . . ?
Cl1 C26 Cl2 110.43(10) . . ?
Cl1 C26 Cl3 109.69(9) . . ?
Cl2 C26 Cl3 110.31(10) . . ?
Cl1 C26 H26 108.8 . . ?
Cl2 C26 H26 108.8 . . ?
Cl3 C26 H26 108.8 . . ?

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
C6 C1 C2 C3 0.6(2) . . . . ?
C7 C1 C2 C3 179.53(15) . . . . ?
C1 C2 C3 C4 -0.3(2) . . . . ?
C2 C3 C4 C5 -0.1(2) . . . . ?
C2 C3 C4 N1 178.18(13) . . . . ?
C3 C4 C5 C6 0.1(2) . . . . ?
N1 C4 C5 C6 -178.18(13) . . . . ?
C4 C5 C6 C1 0.2(2) . . . . ?
C2 C1 C6 C5 -0.6(2) . . . . ?
C7 C1 C6 C5 -179.53(15) . . . . ?
C13 C8 C9 C10 -0.8(2) . . . . ?
C15 C8 C9 C10 174.70(15) . . . . ?
C8 C9 C10 C11 -0.9(2) . . . . ?
C9 C10 C11 O1 -177.30(14) . . . . ?
C9 C10 C11 C12 2.0(2) . . . . ?
O1 C11 C12 C13 177.82(15) . . . . ?
C10 C11 C12 C13 -1.4(2) . . . . ?
C11 C12 C13 C8 -0.3(2) . . . . ?
C9 C8 C13 C12 1.4(2) . . . . ?
C15 C8 C13 C12 -174.32(14) . . . . ?
C13 C8 C15 C16 27.8(3) . . . . ?
C9 C8 C15 C16 -147.62(17) . . . . ?
C13 C8 C15 N1 -157.49(15) . . . . ?
C9 C8 C15 N1 27.1(2) . . . . ?
N1 C15 C16 C17 -0.24(18) . . . . ?
C8 C15 C16 C17 175.18(16) . . . . ?
C15 C16 C17 C18 0.08(19) . . . . ?
C15 C16 C17 C19 -176.56(18) . . . . ?
C16 C17 C18 O2 179.66(16) . . . . ?
C19 C17 C18 O2 -3.1(3) . . . . ?
C16 C17 C18 N1 0.11(19) . . . . ?
C19 C17 C18 N1 177.37(14) . . . . ?
C18 C17 C19 O3 -177.73(16) . . . . ?
C16 C17 C19 O3 -1.5(3) . . . . ?
C18 C17 C19 C20 1.1(2) . . . . ?
C16 C17 C19 C20 177.35(18) . . . . ?
O3 C19 C20 C21 179.28(16) . . . . ?
C17 C19 C20 C21 0.4(2) . . . . ?
O3 C19 C20 C25 1.0(3) . . . . ?
C17 C19 C20 C25 -177.88(15) . . . . ?
C25 C20 C21 O2 177.99(14) . . . . ?
C19 C20 C21 O2 -0.4(2) . . . . ?
C25 C20 C21 C22 -0.5(2) . . . . ?
C19 C20 C21 C22 -178.85(15) . . . . ?
O2 C21 C22 C23 -177.73(15) . . . . ?
C20 C21 C22 C23 0.8(3) . . . . ?
C21 C22 C23 C24 -0.5(3) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
C23 C24 C25 C20 0.5(3) . . . . ?
C21 C20 C25 C24 -0.2(2) . . . . ?
C19 C20 C25 C24 178.19(15) . . . . ?
O2 C18 N1 C15 -179.85(14) . . . . ?
C17 C18 N1 C15 -0.25(18) . . . . ?
O2 C18 N1 C4 -3.7(2) . . . . ?
C17 C18 N1 C4 175.91(14) . . . . ?
C16 C15 N1 C18 0.30(18) . . . . ?
C8 C15 N1 C18 -175.33(15) . . . . ?
C16 C15 N1 C4 -175.50(15) . . . . ?
C8 C15 N1 C4 8.9(3) . . . . ?
C5 C4 N1 C18 69.1(2) . . . . ?
C3 C4 N1 C18 -109.21(17) . . . . ?
C5 C4 N1 C15 -115.69(18) . . . . ?
C3 C4 N1 C15 66.0(2) . . . . ?
C10 C11 O1 C14 172.54(15) . . . . ?
C12 C11 O1 C14 -6.7(2) . . . . ?
N1 C18 O2 C21 -177.45(14) . . . . ?
C17 C18 O2 C21 3.0(2) . . . . ?
C22 C21 O2 C18 177.39(14) . . . . ?
C20 C21 O2 C18 -1.2(2) . . . . ?

_refine_diff_density_max         0.285
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.071

