# 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_pma_compa
_database_code_depnum_ccdc_archive 'CCDC 2100316'
loop_
_audit_author_name
_audit_author_address
'Javier Gonzalez-Platas'
;Universidad de La Laguna
Spain
;
_audit_update_record             
;
2021-07-30 deposited with the CCDC.	2026-04-06 downloaded from the CCDC.
;
_audit_creation_date             2021-07-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H19 N O4'
_chemical_formula_sum            'C18 H19 N O4'
_chemical_formula_weight         313.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H19 O4 N1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   35.7051(19)
_cell_length_b                   35.7051(19)
_cell_length_c                   6.9742(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7699.9(10)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    1377
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      61.8800
_cell_measurement_theta_min      8.5790
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.951
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2988
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -5 0 0.0249
1 5 0 0.0249
0 1 2 0.0327
0 -1 -2 0.0327
-5 3 0 0.0287
5 -3 0 0.0287
4 -5 0 0.0226
-5 -2 0 0.0266
-3 5 0 0.0307

_exptl_crystal_size_max          0.072
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9998 -4.9998 0.0000 -0.1809 -0.0183 0.2095
0.9998 4.9998 -0.0000 0.1809 0.0183 -0.2095
-0.0000 1.0011 2.0000 -0.3011 -0.0210 -0.3261
0.0000 -1.0011 -2.0000 0.3011 0.0210 0.3261
-4.9999 3.0001 -0.0000 0.0098 -0.2170 0.0011
4.9999 -3.0001 0.0000 -0.0098 0.2170 -0.0011
4.0000 -4.9999 0.0000 -0.0927 0.1853 0.0963
-4.9997 -1.9998 0.0000 -0.1534 -0.1946 0.1880
-3.0000 4.9999 -0.0000 0.1103 -0.1445 -0.1189

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4797
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        62.043
_diffrn_reflns_theta_max         62.043
_diffrn_reflns_theta_min         4.289
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00  74.00   1.00   30.00    --    0.00  19.00-180.00   54
  2  ω      9.00  78.00   1.00  150.00    --   83.48 -30.00 -90.00   69
  3  ω      2.00  84.00   1.00  150.00    --   83.48   0.00-180.00   82
  4  ω    119.00 163.00   1.00  150.00    --   83.48   0.00-180.00   44
  5  ω    108.00 153.00   1.00  150.00    --   83.48 125.00  30.00   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0176332000
_diffrn_orient_matrix_UB_12      0.0326472000
_diffrn_orient_matrix_UB_13      -0.1669111000
_diffrn_orient_matrix_UB_21      0.0407205000
_diffrn_orient_matrix_UB_22      -0.0044746000
_diffrn_orient_matrix_UB_23      -0.0082515000
_diffrn_orient_matrix_UB_31      -0.0226470000
_diffrn_orient_matrix_UB_32      -0.0373715000
_diffrn_orient_matrix_UB_33      -0.1443330000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2117
_reflns_number_total             2628
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     58.86
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.158
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2628
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0440
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0669P)²+4.0399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1259
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C4(H4), C7(H7), C6(H6)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C13(H13A,H13B,H13C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.74408(4) 0.55451(4) 0.45974(19) 0.0509(4) Uani 1 1 d . . . . .
O2 O 0.83284(4) 0.57969(4) 0.3883(2) 0.0636(4) Uani 1 1 d . . . . .
O3 O 0.77896(5) 0.69724(5) 0.4385(2) 0.0657(4) Uani 1 1 d . . . . .
O4 O 0.96728(4) 0.72234(5) 0.3391(2) 0.0690(4) Uani 1 1 d . . . . .
N1 N 0.67029(5) 0.52027(5) 0.5195(3) 0.0604(5) Uani 1 1 d . . . . .
H1 H 0.647856 0.522610 0.541688 0.072 Uiso 1 1 calc R U . . .
C10 C 0.76188(6) 0.62430(6) 0.4537(2) 0.0427(4) Uani 1 1 d . . . . .
C3 C 0.85220(6) 0.65432(6) 0.4000(2) 0.0416(4) Uani 1 1 d . . . . .
C8 C 0.83807(6) 0.68458(6) 0.4157(2) 0.0433(4) Uani 1 1 d . . . . .
C1 C 0.77768(6) 0.59647(6) 0.4412(3) 0.0440(4) Uani 1 1 d . . . . .
C2 C 0.82103(6) 0.60650(6) 0.4088(3) 0.0449(4) Uani 1 1 d . . . . .
C9 C 0.79147(6) 0.67109(6) 0.4372(2) 0.0453(4) Uani 1 1 d . . . . .
C4 C 0.89551(6) 0.66847(6) 0.3748(2) 0.0485(5) Uani 1 1 d . . . . .
H4 H 0.904735 0.648386 0.363775 0.058 Uiso 1 1 calc R U . . .
C12 C 0.70774(6) 0.55750(6) 0.4869(3) 0.0482(5) Uani 1 1 d . . . . .
C11 C 0.71660(6) 0.59977(6) 0.4816(2) 0.0467(4) Uani 1 1 d . . . . .
C5 C 0.92568(6) 0.71246(6) 0.3656(3) 0.0508(5) Uani 1 1 d . . . . .
C7 C 0.86869(6) 0.72822(6) 0.4078(3) 0.0526(5) Uani 1 1 d . . . . .
H7 H 0.859730 0.748497 0.419683 0.063 Uiso 1 1 calc R U . . .
C6 C 0.91209(7) 0.74238(7) 0.3829(3) 0.0572(5) Uani 1 1 d . . . . .
H6 H 0.932038 0.771818 0.377802 0.069 Uiso 1 1 calc R U . . .
C15 C 0.66377(6) 0.47620(7) 0.5212(3) 0.0609(5) Uani 1 1 d . . . . .
C14 C 0.68493(7) 0.61502(7) 0.5039(3) 0.0626(6) Uani 1 1 d . . . . .
H14A H 0.695564 0.637938 0.596710 0.094 Uiso 1 1 calc R U . . .
H14B H 0.657728 0.591487 0.546555 0.094 Uiso 1 1 calc R U . . .
H14C H 0.681068 0.625478 0.382972 0.094 Uiso 1 1 calc R U . . .
C16 C 0.61775(7) 0.44688(8) 0.5937(4) 0.0820(8) Uani 1 1 d . . . . .
H16A H 0.615036 0.455497 0.720980 0.123 Uiso 1 1 calc R U . . .
H16B H 0.611615 0.417462 0.595633 0.123 Uiso 1 1 calc R U . . .
H16C H 0.597681 0.449267 0.510151 0.123 Uiso 1 1 calc R U . . .
C13 C 0.99988(7) 0.76650(8) 0.3251(3) 0.0802(8) Uani 1 1 d . . . . .
H13A H 0.993581 0.779645 0.219268 0.120 Uiso 1 1 calc R U . . .
H13B H 1.027426 0.768502 0.305086 0.120 Uiso 1 1 calc R U . . .
H13C H 1.000684 0.781215 0.441602 0.120 Uiso 1 1 calc R U . . .
C17 C 0.69522(8) 0.47310(9) 0.6589(5) 0.0986(10) Uani 1 1 d . . . . .
H17A H 0.724070 0.489421 0.609011 0.148 Uiso 1 1 calc R U . . .
H17B H 0.687600 0.443369 0.673041 0.148 Uiso 1 1 calc R U . . .
H17C H 0.693807 0.484547 0.781540 0.148 Uiso 1 1 calc R U . . .
C18 C 0.66783(10) 0.46336(10) 0.3187(5) 0.1048(10) Uani 1 1 d . . . . .
H18A H 0.646665 0.464647 0.238364 0.157 Uiso 1 1 calc R U . . .
H18B H 0.663127 0.434437 0.318788 0.157 Uiso 1 1 calc R U . . .
H18C H 0.696264 0.482871 0.270538 0.157 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 C1 1.379(2) . ?
O1 C12 1.367(2) . ?
O2 C2 1.232(2) . ?
O3 C9 1.220(2) . ?
O4 C5 1.357(2) . ?
O4 C13 1.420(3) . ?
N1 H1 0.8600 . ?
N1 C12 1.353(2) . ?
N1 C15 1.471(3) . ?
C10 C1 1.369(2) . ?
C10 C9 1.468(3) . ?
C10 C11 1.415(2) . ?
C3 C8 1.407(2) . ?
C3 C2 1.503(2) . ?
C3 C4 1.377(2) . ?
C8 C9 1.490(3) . ?
C8 C7 1.387(3) . ?
C1 C2 1.421(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.392(3) . ?
C12 C11 1.379(3) . ?
C11 C14 1.488(3) . ?
C5 C6 1.382(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.380(3) . ?
C6 H6 0.9300 . ?
C15 C16 1.527(3) . ?
C15 C17 1.523(3) . ?
C15 C18 1.514(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 O1 C1 105.82(13) . . ?
C5 O4 C13 118.77(19) . . ?
C12 N1 H1 116.5 . . ?
C12 N1 C15 127.05(16) . . ?
C15 N1 H1 116.5 . . ?
C1 C10 C9 119.85(16) . . ?
C1 C10 C11 108.50(16) . . ?
C11 C10 C9 131.65(16) . . ?
C8 C3 C2 121.56(15) . . ?
C4 C3 C8 119.76(17) . . ?
C4 C3 C2 118.67(16) . . ?
C3 C8 C9 122.06(16) . . ?
C7 C8 C3 118.42(17) . . ?
C7 C8 C9 119.51(16) . . ?
O1 C1 C2 122.34(15) . . ?
C10 C1 O1 109.38(15) . . ?
C10 C1 C2 128.25(17) . . ?
O2 C2 C3 122.11(16) . . ?
O2 C2 C1 125.10(17) . . ?
C1 C2 C3 112.79(15) . . ?
O3 C9 C10 122.66(17) . . ?
O3 C9 C8 122.03(17) . . ?
C10 C9 C8 115.31(15) . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.87(18) . . ?
C5 C4 H4 119.6 . . ?
O1 C12 C11 111.98(16) . . ?
N1 C12 O1 117.20(16) . . ?
N1 C12 C11 130.78(17) . . ?
C10 C11 C14 129.03(18) . . ?
C12 C11 C10 104.30(15) . . ?
C12 C11 C14 126.66(17) . . ?
O4 C5 C4 115.37(18) . . ?
O4 C5 C6 124.94(18) . . ?
C6 C5 C4 119.69(17) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 C8 121.78(19) . . ?
C6 C7 H7 119.1 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.47(18) . . ?
C7 C6 H6 120.3 . . ?
N1 C15 C16 106.03(17) . . ?
N1 C15 C17 110.76(18) . . ?
N1 C15 C18 109.2(2) . . ?
C17 C15 C16 108.7(2) . . ?
C18 C15 C16 109.6(2) . . ?
C18 C15 C17 112.4(2) . . ?
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 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
O4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 O2 2.4(3) . . . . ?
O1 C1 C2 C3 -178.11(15) . . . . ?
O1 C12 C11 C10 -1.5(2) . . . . ?
O1 C12 C11 C14 179.42(17) . . . . ?
O4 C5 C6 C7 179.41(16) . . . . ?
N1 C12 C11 C10 176.31(19) . . . . ?
N1 C12 C11 C14 -2.8(3) . . . . ?
C10 C1 C2 O2 -175.66(18) . . . . ?
C10 C1 C2 C3 3.9(3) . . . . ?
C3 C8 C9 O3 -175.26(17) . . . . ?
C3 C8 C9 C10 3.9(2) . . . . ?
C3 C8 C7 C6 0.8(3) . . . . ?
C3 C4 C5 O4 -179.54(15) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C8 C3 C2 O2 177.29(17) . . . . ?
C8 C3 C2 C1 -2.2(2) . . . . ?
C8 C3 C4 C5 0.4(3) . . . . ?
C8 C7 C6 C5 -0.1(3) . . . . ?
C1 O1 C12 N1 -176.55(16) . . . . ?
C1 O1 C12 C11 1.6(2) . . . . ?
C1 C10 C9 O3 176.61(17) . . . . ?
C1 C10 C9 C8 -2.6(2) . . . . ?
C1 C10 C11 C12 0.8(2) . . . . ?
C1 C10 C11 C14 179.87(18) . . . . ?
C2 C3 C8 C9 -1.5(2) . . . . ?
C2 C3 C8 C7 179.48(15) . . . . ?
C2 C3 C4 C5 179.98(16) . . . . ?
C9 C10 C1 O1 -179.69(14) . . . . ?
C9 C10 C1 C2 -1.4(3) . . . . ?
C9 C10 C11 C12 -179.42(18) . . . . ?
C9 C10 C11 C14 -0.4(3) . . . . ?
C9 C8 C7 C6 -178.24(16) . . . . ?
C4 C3 C8 C9 178.12(15) . . . . ?
C4 C3 C8 C7 -0.9(2) . . . . ?
C4 C3 C2 O2 -2.3(3) . . . . ?
C4 C3 C2 C1 178.15(15) . . . . ?
C4 C5 C6 C7 -0.4(3) . . . . ?
C12 O1 C1 C10 -1.00(19) . . . . ?
C12 O1 C1 C2 -179.37(16) . . . . ?
C12 N1 C15 C16 171.8(2) . . . . ?
C12 N1 C15 C17 54.0(3) . . . . ?
C12 N1 C15 C18 -70.3(3) . . . . ?
C11 C10 C1 O1 0.1(2) . . . . ?
C11 C10 C1 C2 178.36(17) . . . . ?
C11 C10 C9 O3 -3.1(3) . . . . ?
C11 C10 C9 C8 177.69(17) . . . . ?
C7 C8 C9 O3 3.8(3) . . . . ?
C7 C8 C9 C10 -177.07(16) . . . . ?
C15 N1 C12 O1 -2.8(3) . . . . ?
C15 N1 C12 C11 179.5(2) . . . . ?
C13 O4 C5 C4 179.00(17) . . . . ?
C13 O4 C5 C6 -0.8(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 0.000 -0.432 235.8 48.4 ?
2 0.333 0.667 -0.987 235.8 48.4 ?
3 0.667 0.333 -0.320 235.8 48.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.183
_oxdiff_exptl_absorpt_empirical_full_min 0.736
