# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_S6
_database_code_depnum_ccdc_archive 'CCDC 2403648'
loop_
_audit_author_name
_audit_author_address
'Daniel Unruh'
;University of Iowa
United States of America
;
_audit_update_record             
;
2024-11-18 deposited with the CCDC.	2025-02-11 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2022-07-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
jacob-hackbarth@uiowa.edu
daniel-unruh@ttu.edu
gregory-friestad@uiowa.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H21 Cl N2 O9'
_chemical_formula_sum            'C21 H21 Cl N2 O9'
_chemical_formula_weight         480.85
_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'
Cl Cl 0.3639 0.7018 '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                   5.8622(6)
_cell_length_b                   9.9029(8)
_cell_length_c                   18.9327(16)
_cell_angle_alpha                90
_cell_angle_beta                 96.290(6)
_cell_angle_gamma                90
_cell_volume                     1092.48(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9571
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      72.46
_cell_measurement_theta_min      4.70
_shelx_estimated_absorpt_T_max   0.795
_shelx_estimated_absorpt_T_min   0.599
_exptl_absorpt_coefficient_mu    2.055
_exptl_absorpt_correction_T_max  0.7019
_exptl_absorpt_correction_T_min  0.5263
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0870 before and 0.0358 after correction.
The Ratio of minimum to maximum transmission is 0.7498.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             500
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.117
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19964
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.456
_diffrn_reflns_theta_min         4.699
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture Duo with Photon 3'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.859
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.968
_reflns_number_gt                4241
_reflns_number_total             4260
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 1940 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4260
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0235
_refine_ls_restrained_S_all      1.056
_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)+(0.0396P)²+0.1889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0620
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C17(H17), C19(H19), C21(H21)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_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
Cl1 Cl 0.27210(7) 0.54082(5) 0.30161(2) 0.02238(11) Uani 1 1 d . . . . .
O1 O 1.1004(2) 0.04652(16) 0.07512(7) 0.0261(3) Uani 1 1 d . . . . .
O2 O 0.5900(2) 0.51161(12) 0.21635(6) 0.0178(3) Uani 1 1 d . . . . .
O3 O 0.3281(2) 0.48348(15) 0.12079(7) 0.0269(3) Uani 1 1 d . . . . .
O4 O 0.5268(2) 0.77641(12) 0.33856(6) 0.0158(3) Uani 1 1 d . . . . .
O5 O 0.7892(2) 0.66704(15) 0.41400(7) 0.0247(3) Uani 1 1 d . . . . .
O6 O 0.7155(3) 0.6609(2) 0.66400(8) 0.0439(5) Uani 1 1 d . . . . .
O7 O 0.4082(3) 0.73522(17) 0.70495(8) 0.0344(4) Uani 1 1 d . . . . .
O8 O -0.0813(2) 1.02643(17) 0.44174(7) 0.0306(3) Uani 1 1 d . . . . .
O9 O -0.1605(2) 0.97490(15) 0.54757(8) 0.0251(3) Uani 1 1 d . . . . .
N1 N 0.5277(3) 0.71679(18) 0.65686(9) 0.0270(4) Uani 1 1 d . . . . .
N2 N -0.0394(3) 0.96865(16) 0.49904(9) 0.0203(3) Uani 1 1 d . . . . .
C1 C 0.9448(3) 0.13915(18) 0.09233(10) 0.0192(4) Uani 1 1 d . . . . .
C2 C 0.7273(3) 0.15760(19) 0.05532(9) 0.0199(4) Uani 1 1 d . . . . .
H2 H 0.677444 0.102490 0.015525 0.024 Uiso 1 1 calc R U . . .
C3 C 0.5853(3) 0.25736(19) 0.07744(9) 0.0194(4) Uani 1 1 d . . . . .
H3 H 0.436910 0.270123 0.052698 0.023 Uiso 1 1 calc R U . . .
C4 C 0.6573(3) 0.33921(19) 0.13553(9) 0.0176(4) Uani 1 1 d . . . . .
C5 C 0.8730(3) 0.31699(19) 0.17318(10) 0.0191(4) Uani 1 1 d . . . . .
H5 H 0.921424 0.370759 0.213612 0.023 Uiso 1 1 calc R U . . .
C6 C 1.0155(3) 0.2178(2) 0.15208(10) 0.0206(4) Uani 1 1 d . . . . .
H6 H 1.161366 0.202782 0.178023 0.025 Uiso 1 1 calc R U . . .
C7 C 1.0511(4) -0.0239(3) 0.00943(12) 0.0375(5) Uani 1 1 d . . . . .
H7A H 1.028813 0.041275 -0.029656 0.056 Uiso 1 1 calc R U . . .
H7B H 0.911230 -0.077614 0.010720 0.056 Uiso 1 1 calc R U . . .
H7C H 1.179583 -0.083808 0.002127 0.056 Uiso 1 1 calc R U . . .
C8 C 0.5047(3) 0.44834(18) 0.15436(9) 0.0184(4) Uani 1 1 d . . . . .
C9 C 0.4538(3) 0.61501(18) 0.24154(9) 0.0165(3) Uani 1 1 d . . . . .
H9 H 0.358531 0.659023 0.200900 0.020 Uiso 1 1 calc R U . . .
C10 C 0.6252(3) 0.71712(18) 0.27842(9) 0.0160(3) Uani 1 1 d . . . . .
H10 H 0.768112 0.667515 0.296762 0.019 Uiso 1 1 calc R U . . .
C11 C 0.6909(3) 0.83149(19) 0.22938(10) 0.0180(4) Uani 1 1 d . . . . .
C12 C 0.4867(3) 0.9244(2) 0.20624(10) 0.0226(4) Uani 1 1 d . . . . .
H12A H 0.365623 0.872407 0.178658 0.034 Uiso 1 1 calc R U . . .
H12B H 0.536904 0.997904 0.176910 0.034 Uiso 1 1 calc R U . . .
H12C H 0.427100 0.962298 0.248391 0.034 Uiso 1 1 calc R U . . .
C13 C 0.8844(3) 0.9136(2) 0.27042(11) 0.0244(4) Uani 1 1 d . . . . .
H13A H 0.830320 0.951137 0.313492 0.037 Uiso 1 1 calc R U . . .
H13B H 0.929746 0.987367 0.240383 0.037 Uiso 1 1 calc R U . . .
H13C H 1.016660 0.854757 0.283558 0.037 Uiso 1 1 calc R U . . .
C14 C 0.7823(3) 0.7696(2) 0.16336(10) 0.0233(4) Uani 1 1 d . . . . .
H14A H 0.901077 0.702690 0.178352 0.035 Uiso 1 1 calc R U . . .
H14B H 0.847989 0.841002 0.136003 0.035 Uiso 1 1 calc R U . . .
H14C H 0.656156 0.725638 0.133728 0.035 Uiso 1 1 calc R U . . .
C15 C 0.6173(3) 0.73387(18) 0.40313(9) 0.0164(3) Uani 1 1 d . . . . .
C16 C 0.4813(3) 0.77676(18) 0.46139(9) 0.0157(3) Uani 1 1 d . . . . .
C17 C 0.5614(3) 0.73136(18) 0.52941(9) 0.0171(3) Uani 1 1 d . . . . .
H17 H 0.696672 0.678144 0.537001 0.020 Uiso 1 1 calc R U . . .
C18 C 0.4407(3) 0.76510(19) 0.58533(10) 0.0195(4) Uani 1 1 d . . . . .
C19 C 0.2428(3) 0.84190(19) 0.57741(10) 0.0196(4) Uani 1 1 d . . . . .
H19 H 0.160687 0.863079 0.616541 0.024 Uiso 1 1 calc R U . . .
C20 C 0.1709(3) 0.88621(18) 0.50934(10) 0.0184(4) Uani 1 1 d . . . . .
C21 C 0.2845(3) 0.85629(19) 0.45085(10) 0.0170(3) Uani 1 1 d . . . . .
H21 H 0.229805 0.889019 0.404936 0.020 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
Cl1 C9 1.7983(18) . ?
O1 C1 1.359(2) . ?
O1 C7 1.428(2) . ?
O2 C8 1.375(2) . ?
O2 C9 1.413(2) . ?
O3 C8 1.205(2) . ?
O4 C10 1.455(2) . ?
O4 C15 1.346(2) . ?
O5 C15 1.204(2) . ?
O6 N1 1.226(3) . ?
O7 N1 1.222(2) . ?
O8 N2 1.227(2) . ?
O9 N2 1.223(2) . ?
N1 C18 1.474(2) . ?
N2 C20 1.474(2) . ?
C1 C2 1.398(3) . ?
C1 C6 1.398(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(3) . ?
C4 C5 1.399(3) . ?
C4 C8 1.472(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(3) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C10 1.538(2) . ?
C10 H10 1.0000 . ?
C10 C11 1.540(3) . ?
C11 C12 1.535(3) . ?
C11 C13 1.536(3) . ?
C11 C14 1.540(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.492(2) . ?
C16 C17 1.396(2) . ?
C16 C21 1.393(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(3) . ?
C18 C19 1.382(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(3) . ?
C20 C21 1.385(3) . ?
C21 H21 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
C1 O1 C7 117.51(15) . . ?
C8 O2 C9 116.88(13) . . ?
C15 O4 C10 115.71(13) . . ?
O6 N1 C18 117.65(16) . . ?
O7 N1 O6 124.50(17) . . ?
O7 N1 C18 117.85(18) . . ?
O8 N2 C20 117.31(15) . . ?
O9 N2 O8 124.33(16) . . ?
O9 N2 C20 118.35(16) . . ?
O1 C1 C2 124.59(16) . . ?
O1 C1 C6 115.00(16) . . ?
C2 C1 C6 120.41(17) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.12(17) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.85(17) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 119.31(17) . . ?
C3 C4 C8 118.58(16) . . ?
C5 C4 C8 122.10(16) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.49(17) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.76(17) . . ?
C5 C6 H6 120.1 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 C4 111.56(15) . . ?
O3 C8 O2 121.97(16) . . ?
O3 C8 C4 126.45(17) . . ?
Cl1 C9 H9 110.2 . . ?
O2 C9 Cl1 108.25(12) . . ?
O2 C9 H9 110.2 . . ?
O2 C9 C10 105.35(13) . . ?
C10 C9 Cl1 112.60(12) . . ?
C10 C9 H9 110.2 . . ?
O4 C10 C9 108.98(14) . . ?
O4 C10 H10 108.4 . . ?
O4 C10 C11 108.77(14) . . ?
C9 C10 H10 108.4 . . ?
C9 C10 C11 113.82(14) . . ?
C11 C10 H10 108.4 . . ?
C10 C11 C14 109.20(15) . . ?
C12 C11 C10 111.97(15) . . ?
C12 C11 C13 109.66(16) . . ?
C12 C11 C14 109.69(15) . . ?
C13 C11 C10 107.71(15) . . ?
C13 C11 C14 108.53(16) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C15 C16 113.15(15) . . ?
O5 C15 O4 124.50(16) . . ?
O5 C15 C16 122.35(16) . . ?
C17 C16 C15 115.96(16) . . ?
C21 C16 C15 123.81(16) . . ?
C21 C16 C17 120.23(17) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 C16 118.81(17) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 N1 118.18(17) . . ?
C17 C18 C19 123.10(17) . . ?
C19 C18 N1 118.72(17) . . ?
C18 C19 H19 121.9 . . ?
C18 C19 C20 116.25(17) . . ?
C20 C19 H19 121.9 . . ?
C19 C20 N2 117.66(16) . . ?
C19 C20 C21 123.58(17) . . ?
C21 C20 N2 118.76(16) . . ?
C16 C21 H21 121.0 . . ?
C20 C21 C16 118.01(16) . . ?
C20 C21 H21 121.0 . . ?

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
Cl1 C9 C10 O4 -28.38(17) . . . . ?
Cl1 C9 C10 C11 -149.97(13) . . . . ?
O1 C1 C2 C3 -178.87(17) . . . . ?
O1 C1 C6 C5 178.44(17) . . . . ?
O2 C9 C10 O4 -146.16(13) . . . . ?
O2 C9 C10 C11 92.25(16) . . . . ?
O4 C10 C11 C12 -55.08(19) . . . . ?
O4 C10 C11 C13 65.56(18) . . . . ?
O4 C10 C11 C14 -176.76(15) . . . . ?
O4 C15 C16 C17 177.61(16) . . . . ?
O4 C15 C16 C21 -1.9(2) . . . . ?
O5 C15 C16 C17 -1.9(3) . . . . ?
O5 C15 C16 C21 178.65(18) . . . . ?
O6 N1 C18 C17 7.3(3) . . . . ?
O6 N1 C18 C19 -172.64(19) . . . . ?
O7 N1 C18 C17 -172.75(18) . . . . ?
O7 N1 C18 C19 7.3(3) . . . . ?
O8 N2 C20 C19 168.03(17) . . . . ?
O8 N2 C20 C21 -12.5(2) . . . . ?
O9 N2 C20 C19 -12.2(2) . . . . ?
O9 N2 C20 C21 167.28(16) . . . . ?
N1 C18 C19 C20 179.05(16) . . . . ?
N2 C20 C21 C16 -179.17(15) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C2 C1 C6 C5 -2.2(3) . . . . ?
C2 C3 C4 C5 -2.1(3) . . . . ?
C2 C3 C4 C8 176.73(16) . . . . ?
C3 C4 C5 C6 1.7(3) . . . . ?
C3 C4 C8 O2 174.40(15) . . . . ?
C3 C4 C8 O3 -7.0(3) . . . . ?
C4 C5 C6 C1 0.4(3) . . . . ?
C5 C4 C8 O2 -6.8(2) . . . . ?
C5 C4 C8 O3 171.78(19) . . . . ?
C6 C1 C2 C3 1.8(3) . . . . ?
C7 O1 C1 C2 8.9(3) . . . . ?
C7 O1 C1 C6 -171.72(19) . . . . ?
C8 O2 C9 Cl1 91.81(15) . . . . ?
C8 O2 C9 C10 -147.52(14) . . . . ?
C8 C4 C5 C6 -177.06(17) . . . . ?
C9 O2 C8 O3 3.8(2) . . . . ?
C9 O2 C8 C4 -177.56(14) . . . . ?
C9 C10 C11 C12 66.62(19) . . . . ?
C9 C10 C11 C13 -172.73(15) . . . . ?
C9 C10 C11 C14 -55.06(19) . . . . ?
C10 O4 C15 O5 10.7(3) . . . . ?
C10 O4 C15 C16 -168.78(14) . . . . ?
C15 O4 C10 C9 106.24(16) . . . . ?
C15 O4 C10 C11 -129.15(15) . . . . ?
C15 C16 C17 C18 -178.65(16) . . . . ?
C15 C16 C21 C20 178.43(16) . . . . ?
C16 C17 C18 N1 -179.81(17) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
C17 C16 C21 C20 -1.0(3) . . . . ?
C17 C18 C19 C20 -0.9(3) . . . . ?
C18 C19 C20 N2 -179.87(16) . . . . ?
C18 C19 C20 C21 0.7(3) . . . . ?
C19 C20 C21 C16 0.3(3) . . . . ?
C21 C16 C17 C18 0.9(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'MiTeGen 50 micron MicroMount'
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT430_S6                  
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PROBLEM: Short Inter D...A Contact  O5       ..N2       .       2.86 Ang.  
RESPONSE: There is no proton associated with O5 in the electron density map 
          or based on C-O bond length. This appears to be a close contact
          within the structure.
;
_vrf_PLAT911_S6                  
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          4 Report
RESPONSE: These reflections were omitted during the absorption correction.
;
