# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 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_I
_database_code_depnum_ccdc_archive 'CCDC 2227028'
loop_
_audit_author_name
_audit_author_address
'Morgane Poupon'
;Institute of Physics of the Czech Academy of Sciences
Czech Republic
;
_audit_update_record             
;
2022-12-16 deposited with the CCDC.	2023-06-07 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     'C24 H22 N1 O5'
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C24 H22 N1 O5'
_chemical_formula_weight         404.4
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

# start Validation Reply Form
_vrf_PLAT934_I                   
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..         63 Check 
RESPONSE: this outlier doesn't change the structural model
;
_vrf_PLAT430_I                   
;
PROBLEM: Short Inter D...A Contact  O1       ..O5       .       2.80 Ang.  
RESPONSE: the quality of data do not allow to find the missing Hydrogen
;
_vrf_PLAT922_I                   
;
PROBLEM: wR2 in the CIF and FCF Differ by ...............     0.0419 Check 
RESPONSE: happen sometime with twinned structure when the cif 
is performed by Jana2020. In this case we used only one domaine
;
_vrf_PLAT923_I                   
;
PROBLEM: S    Values in the CIF and FCF Differ by .......      0.766 Check 
RESPONSE: happen sometime with twinned structure when the cif 
is performed by Jana2020. In this case we used only one domaine
;
# end Validation Reply Form

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ycb'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2

_cell_length_a                   8.8388(3)
_cell_length_b                   21.2913(5)
_cell_length_c                   10.8389(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.297(3)
_cell_angle_gamma                90
_cell_volume                     2039.24(11)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            4

_cell_measurement_reflns_used    14412
_cell_measurement_theta_min      4.03
_cell_measurement_theta_max      73.03
_cell_measurement_temperature    95.0(4)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.3173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             852

_exptl_absorpt_coefficient_mu    0.758
_exptl_crystal_description       block
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.213
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            orange
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_T_max  1
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      95
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2027
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            17655
_diffrn_reflns_theta_min         4.58
_diffrn_reflns_theta_max         73.21
_diffrn_reflns_theta_full        73.21
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          Twin

_reflns_number_total             4016
_reflns_number_gt                3120
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0757
_refine_ls_wR_factor_gt          0.2459
_refine_ls_R_factor_all          0.0869
_refine_ls_wR_factor_ref         0.2472
_refine_ls_goodness_of_fit_ref   3.7760
_refine_ls_goodness_of_fit_gt    4.3015
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         4016
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_number_constraints    88
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0016I²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0138
_refine_ls_shift/su_mean         0.0009
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef       600(700)
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3162(3) 0.22797(13) 0.1237(3) Uani 0.0353(9) 4 1 d . . .
O2 O -0.0666(3) 0.41770(14) 0.4934(3) Uani 0.0348(9) 4 1 d . . .
O3 O 0.8320(3) 0.43776(13) -0.0379(3) Uani 0.0311(8) 4 1 d . . .
O4 O 0.7168(3) 0.30636(13) -0.1205(3) Uani 0.0307(8) 4 1 d . . .
O5 O 0.4863(3) 0.26331(13) -0.1555(3) Uani 0.0313(8) 4 1 d . . .
N1 N 0.3813(4) 0.38414(14) 0.1477(3) Uani 0.0267(9) 4 1 d . . .
C1 C 0.7215(5) 0.59085(17) 0.2275(4) Uani 0.0308(11) 4 1 d . . .
C2 C 0.7230(4) 0.44116(17) 0.0262(3) Uani 0.0261(10) 4 1 d . . .
C3 C 0.2724(4) 0.28418(17) 0.0604(4) Uani 0.0281(11) 4 1 d . . .
C4 C 0.6910(4) 0.49489(17) 0.1156(3) Uani 0.0264(10) 4 1 d . . .
C5 C 0.2646(4) 0.39378(17) 0.2354(4) Uani 0.0263(10) 4 1 d . . .
C6 C 0.1457(5) 0.43403(18) 0.2083(4) Uani 0.0309(11) 4 1 d . . .
C7 C 0.5934(4) 0.39743(17) 0.0420(3) Uani 0.0261(10) 4 1 d . . .
C8 C 0.7767(6) 0.2035(2) -0.2141(4) Uani 0.0407(14) 4 1 d . . .
C9 C 0.5567(4) 0.48251(17) 0.1793(4) Uani 0.0267(10) 4 1 d . . .
C10 C 0.5019(4) 0.42231(17) 0.1304(3) Uani 0.0268(10) 4 1 d . . .
C11 C 0.7746(4) 0.54858(18) 0.1391(4) Uani 0.0283(11) 4 1 d . . .
C12 C 0.7941(5) 0.2742(2) -0.2236(4) Uani 0.0330(12) 4 1 d . . .
C13 C 0.3916(4) 0.33427(17) 0.0646(4) Uani 0.0271(10) 4 1 d . . .
C14 C 0.2728(4) 0.36335(18) 0.3498(4) Uani 0.0293(11) 4 1 d . . .
C15 C 0.5709(4) 0.29919(16) -0.1009(3) Uani 0.0257(10) 4 1 d . . .
C16 C 0.0397(4) 0.41216(18) 0.4054(4) Uani 0.0298(11) 4 1 d . . .
C17 C 0.9561(5) 0.2945(3) -0.2020(6) Uani 0.0582(19) 4 1 d . . .
C18 C -0.2012(5) 0.4514(2) 0.4605(4) Uani 0.0381(13) 4 1 d . . .
C19 C 0.0326(5) 0.44348(19) 0.2926(4) Uani 0.0320(11) 4 1 d . . .
C20 C 0.5052(4) 0.52459(18) 0.2662(4) Uani 0.0295(11) 4 1 d . . .
C21 C 0.5219(4) 0.34116(17) -0.0009(3) Uani 0.0259(10) 4 1 d . . .
C22 C 0.1612(5) 0.37230(18) 0.4332(4) Uani 0.0298(11) 4 1 d . . .
C23 C 0.5895(5) 0.57859(18) 0.2893(4) Uani 0.0329(12) 4 1 d . . .
C24 C 0.7309(6) 0.2996(2) -0.3454(4) Uani 0.0407(13) 4 1 d . . .
H1c1 H 0.777295 0.628599 0.245242 Uiso 0.0369 4 1 d . . .
H1c3 H 0.180923 0.300186 0.094669 Uiso 0.0337 4 1 d . . .
H2c3 H 0.246639 0.274504 -0.023978 Uiso 0.0337 4 1 d . . .
H1c6 H 0.141539 0.455574 0.130524 Uiso 0.037 4 1 d . . .
H1c8 H 0.849355 0.183393 -0.265492 Uiso 0.0488 4 1 d . . .
H2c8 H 0.793446 0.190655 -0.130004 Uiso 0.0488 4 1 d . . .
H3c8 H 0.676418 0.191699 -0.240847 Uiso 0.0488 4 1 d . . .
H1c11 H 0.866335 0.556738 0.096209 Uiso 0.0339 4 1 d . . .
H1c14 H 0.356677 0.33625 0.36968 Uiso 0.0352 4 1 d . . .
H1c17 H 1.019227 0.27456 -0.261326 Uiso 0.0699 4 1 d . . .
H2c17 H 0.963259 0.339275 -0.21062 Uiso 0.0699 4 1 d . . .
H3c17 H 0.988912 0.282585 -0.120253 Uiso 0.0699 4 1 d . . .
H1c18 H -0.274677 0.445781 0.523421 Uiso 0.0457 4 1 d . . .
H2c18 H -0.178052 0.495244 0.452587 Uiso 0.0457 4 1 d . . .
H3c18 H -0.241254 0.435809 0.383351 Uiso 0.0457 4 1 d . . .
H1c19 H -0.050076 0.471345 0.273412 Uiso 0.0384 4 1 d . . .
H1c20 H 0.413459 0.516669 0.309376 Uiso 0.0354 4 1 d . . .
H1c22 H 0.166289 0.351056 0.511348 Uiso 0.0358 4 1 d . . .
H1c23 H 0.555397 0.608079 0.349607 Uiso 0.0394 4 1 d . . .
H1c24 H 0.787503 0.282653 -0.412236 Uiso 0.0488 4 1 d . . .
H2c24 H 0.626574 0.28766 -0.355131 Uiso 0.0488 4 1 d . . .
H3c24 H 0.738701 0.3446 -0.345842 Uiso 0.0488 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C3 . . 1.428(5) ?
O2 C16 . . 1.359(5) ?
O2 C18 . . 1.427(5) ?
O3 C2 . . 1.203(5) ?
O4 C12 . . 1.489(5) ?
O4 C15 . . 1.321(5) ?
O5 C15 . . 1.214(5) ?
N1 C5 . . 1.433(5) ?
N1 C10 . . 1.357(5) ?
N1 C13 . . 1.397(5) ?
C1 C11 . . 1.403(5) ?
C1 C23 . . 1.383(6) ?
C1 H1c1 . . 0.96 ?
C2 C4 . . 1.529(5) ?
C2 C7 . . 1.489(5) ?
C3 C13 . . 1.499(5) ?
C3 H1c3 . . 0.96 ?
C3 H2c3 . . 0.96 ?
C4 C9 . . 1.412(5) ?
C4 C11 . . 1.382(5) ?
C5 C6 . . 1.383(5) ?
C5 C14 . . 1.400(5) ?
C6 C19 . . 1.384(6) ?
C6 H1c6 . . 0.96 ?
C7 C10 . . 1.375(5) ?
C7 C21 . . 1.427(5) ?
C8 C12 . . 1.517(6) ?
C8 H1c8 . . 0.96 ?
C8 H2c8 . . 0.96 ?
C8 H3c8 . . 0.96 ?
C9 C10 . . 1.465(5) ?
C9 C20 . . 1.385(5) ?
C11 H1c11 . . 0.96 ?
C12 C17 . . 1.509(6) ?
C12 C24 . . 1.522(6) ?
C13 C21 . . 1.375(5) ?
C14 C22 . . 1.367(6) ?
C14 H1c14 . . 0.96 ?
C15 C21 . . 1.477(5) ?
C16 C19 . . 1.394(6) ?
C16 C22 . . 1.396(5) ?
C17 H1c17 . . 0.96 ?
C17 H2c17 . . 0.96 ?
C17 H3c17 . . 0.96 ?
C18 H1c18 . . 0.96 ?
C18 H2c18 . . 0.96 ?
C18 H3c18 . . 0.96 ?
C19 H1c19 . . 0.96 ?
C20 C23 . . 1.390(6) ?
C20 H1c20 . . 0.96 ?
C22 H1c22 . . 0.96 ?
C23 H1c23 . . 0.96 ?
C24 H1c24 . . 0.96 ?
C24 H2c24 . . 0.96 ?
C24 H3c24 . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C16 O2 C18 . . . 117.0(3) ?
C12 O4 C15 . . . 122.3(3) ?
C5 N1 C10 . . . 125.8(3) ?
C5 N1 C13 . . . 126.5(3) ?
C10 N1 C13 . . . 107.6(3) ?
C11 C1 C23 . . . 120.5(4) ?
C11 C1 H1c1 . . . 119.73 ?
C23 C1 H1c1 . . . 119.73 ?
O3 C2 C4 . . . 125.0(3) ?
O3 C2 C7 . . . 131.0(3) ?
C4 C2 C7 . . . 104.0(3) ?
O1 C3 C13 . . . 113.5(3) ?
O1 C3 H1c3 . . . 109.47 ?
O1 C3 H2c3 . . . 109.47 ?
C13 C3 H1c3 . . . 109.47 ?
C13 C3 H2c3 . . . 109.47 ?
H1c3 C3 H2c3 . . . 105.12 ?
C2 C4 C9 . . . 109.9(3) ?
C2 C4 C11 . . . 129.1(3) ?
C9 C4 C11 . . . 121.1(3) ?
N1 C5 C6 . . . 120.2(3) ?
N1 C5 C14 . . . 119.9(3) ?
C6 C5 C14 . . . 119.9(4) ?
C5 C6 C19 . . . 120.5(4) ?
C5 C6 H1c6 . . . 119.76 ?
C19 C6 H1c6 . . . 119.76 ?
C2 C7 C10 . . . 107.8(3) ?
C2 C7 C21 . . . 145.4(3) ?
C10 C7 C21 . . . 106.7(3) ?
C12 C8 H1c8 . . . 109.47 ?
C12 C8 H2c8 . . . 109.47 ?
C12 C8 H3c8 . . . 109.47 ?
H1c8 C8 H2c8 . . . 109.47 ?
H1c8 C8 H3c8 . . . 109.47 ?
H2c8 C8 H3c8 . . . 109.47 ?
C4 C9 C10 . . . 105.2(3) ?
C4 C9 C20 . . . 120.4(3) ?
C10 C9 C20 . . . 134.5(4) ?
N1 C10 C7 . . . 110.0(3) ?
N1 C10 C9 . . . 136.8(3) ?
C7 C10 C9 . . . 113.2(3) ?
C1 C11 C4 . . . 118.1(4) ?
C1 C11 H1c11 . . . 120.93 ?
C4 C11 H1c11 . . . 120.93 ?
O4 C12 C8 . . . 110.9(3) ?
O4 C12 C17 . . . 101.6(3) ?
O4 C12 C24 . . . 108.8(3) ?
C8 C12 C17 . . . 111.7(4) ?
C8 C12 C24 . . . 112.1(4) ?
C17 C12 C24 . . . 111.2(4) ?
N1 C13 C3 . . . 120.3(3) ?
N1 C13 C21 . . . 108.7(3) ?
C3 C13 C21 . . . 131.0(3) ?
C5 C14 C22 . . . 119.9(4) ?
C5 C14 H1c14 . . . 120.06 ?
C22 C14 H1c14 . . . 120.06 ?
O4 C15 O5 . . . 126.0(3) ?
O4 C15 C21 . . . 110.6(3) ?
O5 C15 C21 . . . 123.5(3) ?
O2 C16 C19 . . . 123.8(4) ?
O2 C16 C22 . . . 116.2(3) ?
C19 C16 C22 . . . 120.0(4) ?
C12 C17 H1c17 . . . 109.47 ?
C12 C17 H2c17 . . . 109.47 ?
C12 C17 H3c17 . . . 109.47 ?
H1c17 C17 H2c17 . . . 109.47 ?
H1c17 C17 H3c17 . . . 109.47 ?
H2c17 C17 H3c17 . . . 109.47 ?
O2 C18 H1c18 . . . 109.47 ?
O2 C18 H2c18 . . . 109.47 ?
O2 C18 H3c18 . . . 109.47 ?
H1c18 C18 H2c18 . . . 109.47 ?
H1c18 C18 H3c18 . . . 109.47 ?
H2c18 C18 H3c18 . . . 109.47 ?
C6 C19 C16 . . . 119.4(4) ?
C6 C19 H1c19 . . . 120.32 ?
C16 C19 H1c19 . . . 120.32 ?
C9 C20 C23 . . . 118.3(4) ?
C9 C20 H1c20 . . . 120.85 ?
C23 C20 H1c20 . . . 120.85 ?
C7 C21 C13 . . . 106.9(3) ?
C7 C21 C15 . . . 127.7(3) ?
C13 C21 C15 . . . 125.3(3) ?
C14 C22 C16 . . . 120.3(4) ?
C14 C22 H1c22 . . . 119.83 ?
C16 C22 H1c22 . . . 119.83 ?
C1 C23 C20 . . . 121.6(4) ?
C1 C23 H1c23 . . . 119.21 ?
C20 C23 H1c23 . . . 119.21 ?
C12 C24 H1c24 . . . 109.47 ?
C12 C24 H2c24 . . . 109.47 ?
C12 C24 H3c24 . . . 109.47 ?
H1c24 C24 H2c24 . . . 109.47 ?
H1c24 C24 H3c24 . . . 109.47 ?
H2c24 C24 H3c24 . . . 109.47 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C6 H1c6 O3 . . 3_665 0.96 2.50 3.304(5) 141.81 ?
C8 H3c8 O5 . . . 0.96 2.46 2.947(6) 110.97 ?
C14 H1c14 O5 . . 4_555 0.96 2.43 3.293(5) 149.71 ?
C22 H1c22 O1 . . 4_555 0.96 2.45 3.251(5) 140.92 ?


# For import please use the tool:
#"Structure->New->from Jana2020 embedded in CIF"


_Jana_m40_file                   
;
   52    0    0    1    0
 3.814800 0.000000 0.000000 0.000000 0.000000 0.000000      100000
 0.000000 0.000000 0.000000                                 000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.064624 0.000000 0.000000 0.000000 0.000000 0.000000      100000
O1        1  2     1.000000 0.316227 0.227973 0.123657
 0.041874 0.026072 0.037560-0.005069-0.010551 0.004968      0111111111
O2        1  2     1.000000-0.066602 0.417704 0.493450
 0.037218 0.035775 0.031778 0.006793 0.006404 0.002643      0111111111
O3        1  2     1.000000 0.831996 0.437758-0.037947
 0.031809 0.028372 0.033439-0.001836 0.005408-0.001075      0111111111
O4        1  2     1.000000 0.716838 0.306357-0.120496
 0.029743 0.031539 0.030780 0.000062 0.000913-0.008219      0111111111
O5        1  2     1.000000 0.486306 0.263305-0.155548
 0.034792 0.031108 0.027988-0.004518-0.001823-0.002380      0111111111
N1        2  2     1.000000 0.381284 0.384135 0.147728
 0.027551 0.025369 0.027038-0.000658-0.001446 0.001467      0111111111
C1        3  2     1.000000 0.721529 0.590850 0.227503
 0.036876 0.022013 0.033214-0.001992-0.004623-0.000497      0111111111
C2        3  2     1.000000 0.723048 0.441159 0.026236
 0.027722 0.024438 0.026003 0.000077-0.003994 0.003477      0111111111
C3        3  2     1.000000 0.272419 0.284183 0.060411
 0.029117 0.028482 0.026410-0.003931-0.002939 0.002736      0111111111
C4        3  2     1.000000 0.691038 0.494888 0.115576
 0.028539 0.024340 0.026138 0.001587-0.003822 0.001743      0111111111
C5        3  2     1.000000 0.264614 0.393776 0.235412
 0.025168 0.026476 0.027299-0.003469-0.000064-0.001361      0111111111
C6        3  2     1.000000 0.145674 0.434027 0.208329
 0.033178 0.029591 0.029672 0.001271-0.001713 0.007582      0111111111
C7        3  2     1.000000 0.593436 0.397426 0.041982
 0.027782 0.024879 0.025580 0.001823-0.002030 0.000961      0111111111
C8        3  2     1.000000 0.776731 0.203498-0.214113
 0.054159 0.034929 0.032980 0.011811 0.000431-0.003738      0111111111
C9        3  2     1.000000 0.556735 0.482508 0.179271
 0.028060 0.022940 0.028818-0.000140-0.004547 0.000593      0111111111
C10       3  2     1.000000 0.501898 0.422309 0.130424
 0.027379 0.026538 0.026384-0.000035-0.003057 0.000066      0111111111
C11       3  2     1.000000 0.774564 0.548583 0.139128
 0.030224 0.027039 0.027483-0.002321-0.001951 0.003874      0111111111
C12       3  2     1.000000 0.794079 0.274227-0.223588
 0.031440 0.038079 0.029575 0.001105 0.004762-0.007131      0111111111
C13       3  2     1.000000 0.391621 0.334272 0.064638
 0.029169 0.026309 0.025613 0.000741-0.004632 0.001906      0111111111
C14       3  2     1.000000 0.272803 0.363351 0.349830
 0.030089 0.028108 0.029545 0.002789-0.004009 0.001576      0111111111
C15       3  2     1.000000 0.570897 0.299192-0.100900
 0.030271 0.023329 0.023341 0.001385-0.001377 0.001717      0111111111
C16       3  2     1.000000 0.039728 0.412158 0.405445
 0.031480 0.028576 0.029280-0.002894 0.001713-0.000193      0111111111
C17       3  2     1.000000 0.956106 0.294506-0.201981
 0.033245 0.080755 0.060928-0.001379 0.006346-0.034031      0111111111
C18       3  2     1.000000-0.201160 0.451392 0.460505
 0.036539 0.038092 0.040011 0.007278 0.008632 0.003069      0111111111
C19       3  2     1.000000 0.032553 0.443479 0.292557
 0.028182 0.032693 0.035208 0.004269 0.000031 0.005060      0111111111
C20       3  2     1.000000 0.505153 0.524585 0.266185
 0.030334 0.028241 0.030026 0.000681 0.001737-0.000432      0111111111
C21       3  2     1.000000 0.521928 0.341159-0.000923
 0.027499 0.023345 0.026771 0.000362-0.003949 0.001741      0111111111
C22       3  2     1.000000 0.161167 0.372296 0.433238
 0.036881 0.026918 0.025524 0.002858-0.002483 0.003024      0111111111
C23       3  2     1.000000 0.589549 0.578588 0.289299
 0.037122 0.027850 0.033471 0.003698-0.002979-0.005211      0111111111
C24       3  2     1.000000 0.730883 0.299629-0.345444
 0.048599 0.041479 0.032282 0.003394 0.007324 0.003571      0111111111
H1c1      4  1     1.000000 0.777295 0.628599 0.245242
 0.036939 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c3      4  1     1.000000 0.180923 0.300186 0.094669
 0.033668 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H2c3      4  1     1.000000 0.246639 0.274504-0.023978
 0.033668 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c6      4  1     1.000000 0.141539 0.455574 0.130524
 0.037020 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c8      4  1     1.000000 0.849355 0.183393-0.265492
 0.048837 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H2c8      4  1     1.000000 0.793446 0.190655-0.130004
 0.048837 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H3c8      4  1     1.000000 0.676418 0.191699-0.240847
 0.048837 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c11     4  1     1.000000 0.866335 0.556738 0.096209
 0.033945 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c14     4  1     1.000000 0.356677 0.336250 0.369680
 0.035182 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c17     4  1     1.000000 1.019227 0.274560-0.261326
 0.069876 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H2c17     4  1     1.000000 0.963259 0.339275-0.210620
 0.069876 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H3c17     4  1     1.000000 0.988912 0.282585-0.120253
 0.069876 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c18     4  1     1.000000-0.274677 0.445781 0.523421
 0.045716 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H2c18     4  1     1.000000-0.178052 0.495244 0.452587
 0.045716 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H3c18     4  1     1.000000-0.241254 0.435809 0.383351
 0.045716 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c19     4  1     1.000000-0.050076 0.471345 0.273412
 0.038446 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c20     4  1     1.000000 0.413459 0.516669 0.309376
 0.035422 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c22     4  1     1.000000 0.166289 0.351056 0.511348
 0.035787 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c23     4  1     1.000000 0.555397 0.608079 0.349607
 0.039446 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c24     4  1     1.000000 0.787503 0.282653-0.412236
 0.048828 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H2c24     4  1     1.000000 0.626574 0.287660-0.355131
 0.048828 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H3c24     4  1     1.000000 0.738701 0.344600-0.345842
 0.048828 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
--------------------------   s.u. block   --------------------------------------
 0.018886 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.074390 0.000000 0.000000 0.000000 0.000000 0.000000
O1                 0.000000 0.000334 0.000129 0.000277
 0.001593 0.001311 0.001552 0.001110 0.001226 0.001138
O2                 0.000000 0.000327 0.000136 0.000271
 0.001544 0.001423 0.001483 0.001165 0.001200 0.001170
O3                 0.000000 0.000308 0.000125 0.000262
 0.001461 0.001298 0.001441 0.001044 0.001151 0.001103
O4                 0.000000 0.000302 0.000128 0.000256
 0.001386 0.001342 0.001398 0.001032 0.001105 0.001101
O5                 0.000000 0.000312 0.000126 0.000256
 0.001462 0.001328 0.001357 0.001101 0.001110 0.001091
N1                 0.000000 0.000353 0.000143 0.000296
 0.001583 0.001448 0.001553 0.001149 0.001228 0.001193
C1                 0.000000 0.000460 0.000172 0.000376
 0.002069 0.001642 0.002021 0.001423 0.001616 0.001450
C2                 0.000000 0.000418 0.000168 0.000342
 0.001851 0.001622 0.001783 0.001341 0.001467 0.001399
C3                 0.000000 0.000429 0.000173 0.000351
 0.001862 0.001759 0.001831 0.001421 0.001422 0.001439
C4                 0.000000 0.000419 0.000167 0.000343
 0.001851 0.001645 0.001756 0.001356 0.001429 0.001393
C5                 0.000000 0.000409 0.000169 0.000351
 0.001793 0.001644 0.001802 0.001349 0.001401 0.001406
C6                 0.000000 0.000450 0.000183 0.000374
 0.001988 0.001798 0.001979 0.001470 0.001554 0.001499
C7                 0.000000 0.000416 0.000167 0.000344
 0.001854 0.001645 0.001761 0.001374 0.001414 0.001374
C8                 0.000000 0.000553 0.000204 0.000419
 0.002738 0.002086 0.002147 0.001882 0.001895 0.001709
C9                 0.000000 0.000419 0.000166 0.000351
 0.001848 0.001620 0.001868 0.001318 0.001454 0.001387
C10                0.000000 0.000416 0.000170 0.000350
 0.001850 0.001696 0.001787 0.001400 0.001441 0.001402
C11                0.000000 0.000439 0.000175 0.000352
 0.001925 0.001723 0.001866 0.001401 0.001500 0.001438
C12                0.000000 0.000456 0.000196 0.000374
 0.001983 0.002040 0.001992 0.001581 0.001560 0.001618
C13                0.000000 0.000429 0.000171 0.000353
 0.001898 0.001668 0.001777 0.001373 0.001431 0.001402
C14                0.000000 0.000442 0.000175 0.000364
 0.001943 0.001741 0.001933 0.001435 0.001506 0.001481
C15                0.000000 0.000425 0.000164 0.000341
 0.001878 0.001592 0.001698 0.001348 0.001414 0.001352
C16                0.000000 0.000446 0.000179 0.000374
 0.001961 0.001744 0.001910 0.001445 0.001512 0.001484
C17                0.000000 0.000535 0.000305 0.000556
 0.002460 0.003845 0.003425 0.002423 0.002274 0.003027
C18                0.000000 0.000496 0.000205 0.000422
 0.002226 0.002114 0.002316 0.001702 0.001794 0.001760
C19                0.000000 0.000450 0.000188 0.000390
 0.001949 0.001844 0.002083 0.001485 0.001582 0.001635
C20                0.000000 0.000447 0.000179 0.000363
 0.001915 0.001761 0.001921 0.001442 0.001526 0.001477
C21                0.000000 0.000419 0.000165 0.000348
 0.001825 0.001614 0.001788 0.001322 0.001429 0.001399
C22                0.000000 0.000452 0.000176 0.000360
 0.002082 0.001690 0.001834 0.001478 0.001539 0.001453
C23                0.000000 0.000463 0.000184 0.000396
 0.002155 0.001784 0.002043 0.001535 0.001654 0.001565
C24                0.000000 0.000553 0.000214 0.000410
 0.002565 0.002224 0.002158 0.001887 0.001869 0.001796
H1c1               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c3               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2c3               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c6               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c8               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2c8               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H3c8               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c11              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c14              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c17              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2c17              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H3c17              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c18              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2c18              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H3c18              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c19              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c20              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c22              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c23              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c24              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2c24              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H3c24              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
--------------------------   Saved points   ------------------------------------
    0
--------------------------   Critical points   ---------------------------------
    0
--------------------------   Fourier maxima   ----------------------------------
    1    1    1
Max1      1  1     1.000000 0.222024 0.309976 0.161552      000  0  0  0
     0.55     0.54
Max2      1  1     1.000000 0.615092 0.779696 0.032373      000  0  0  0
     0.40     0.38
Max3      1  1     1.000000 0.093442 0.671312 0.101704      000  0  0  0
     0.39     0.36
Max4      1  1     1.000000 0.882584 0.548086 0.151302      000  0  0  0
     0.44     0.33
Max5      1  1     1.000000 0.437251 0.234293 0.082806      000  0  0  0
     0.38     0.33
Max6      1  1     1.000000 0.809393 0.440718 0.055663      000  0  0  0
     0.44     0.33
Max7      1  1     1.000000 0.377387 0.169353 0.079907      000  0  0  0
     0.35     0.28
Max8      1  1     1.000000 0.793341 0.752276 0.244303      000  0  0  0
     0.27     0.27
Max9      1  1     1.000000 0.540250 0.710563 0.093563      000  0  0  0
     0.45     0.27
Max10     1  1     1.000000 0.577825 0.409808 0.138318      000  0  0  0
     0.32     0.26
--------------------------   Fourier minima   ----------------------------------
    1    1    1
Min1      1  1     1.000000 0.812346 0.698543 0.072234      000  0  0  0
     0.54     0.54
Min2      1  1     1.000000 0.060579 0.446426 0.067110      000  0  0  0
     0.46     0.41
Min3      1  1     1.000000 0.892697 0.338926 0.233159      000  0  0  0
     0.43     0.38
Min4      1  1     1.000000 0.531785 0.279979 0.114552      000  0  0  0
     0.42     0.36
Min5      1  1     1.000000 0.095697 0.157936 0.079601      000  0  0  0
     0.37     0.36
#--------------------------------------------------------------------------------
;


_Jana_m50_file                   
;
Version Jana2020
title
cell 8.838798 21.29129 10.8389 90 91.297 90
esdcell 0.0003 0.0005 0.0004 0 0.003 0
spgroup P21/c 14 22
lattice P
symmetry x y z
symmetry -x y+1/2 -z+1/2
symmetry -x -y -z
symmetry x -y+1/2 z+1/2
unitsnumb 4
atlist O5 N C24 H22
formtab -62
atom O atradius 0.74 color 254003000
atom N atradius 0.74 color 176185230
atom C atradius 0.77 color 128073041
atom H atradius 0.46 color 255204204
roundmethod 1
end
*******************************************************************************
refine
  cycles 100 unstab 0.02
  iext 1 itypex 1 idistr 1 radius 0.01
  keep hydro triang C1 2 1 C23 C11 0.96 H1c1
  keep ADP riding C1 1.2 H1c1
  keep hydro tetrahed C3 2 2 O1 C13 0.96 H1c3 H2c3
  keep ADP riding C3 1.2 H1c3 H2c3
  keep hydro triang C6 2 1 C19 C5 0.96 H1c6
  keep ADP riding C6 1.2 H1c6
  keep hydro tetrahed C8 1 3 C12 0.96 H1c8 H2c8 H3c8
  keep ADP riding C8 1.2 H1c8 H2c8 H3c8
  keep hydro triang C11 2 1 C4 C1 0.96 H1c11
  keep ADP riding C11 1.2 H1c11
  keep hydro triang C14 2 1 C22 C5 0.96 H1c14
  keep ADP riding C14 1.2 H1c14
  keep hydro tetrahed C17 1 3 C12 0.96 H1c17 H2c17 H3c17
  keep ADP riding C17 1.2 H1c17 H2c17 H3c17
  keep hydro tetrahed C18 1 3 O2 0.96 H1c18 H2c18 H3c18
  keep ADP riding C18 1.2 H1c18 H2c18 H3c18
  keep hydro triang C19 2 1 C6 C16 0.96 H1c19
  keep ADP riding C19 1.2 H1c19
  keep hydro triang C20 2 1 C9 C23 0.96 H1c20
  keep ADP riding C20 1.2 H1c20
  keep hydro triang C22 2 1 C14 C16 0.96 H1c22
  keep ADP riding C22 1.2 H1c22
  keep hydro triang C23 2 1 C1 C20 0.96 H1c23
  keep ADP riding C23 1.2 H1c23
  keep hydro tetrahed C24 1 3 C12 0.96 H1c24 H2c24 H3c24
  keep ADP riding C24 1.2 H1c24 H2c24 H3c24
end refine
fourier
  maptype 6 positive 10 negative 5
end fourier
dist
  angles 1
end dist
contour
end contour
;




