# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_NAPK_ANH
_database_code_depnum_ccdc_archive 'CCDC 2554047'
loop_
_audit_author_name
_audit_author_address
'Gustavo Terrestre'
;IQUIR,CONICET
Argentina
;
_audit_update_record             
;
2026-05-13 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;
#=============================================================================

_audit_creation_method           expo2.3

_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H13 K O3'
_chemical_formula_sum            'C14 H13 K O3'
_chemical_formula_weight         268.352

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
H Hydrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C Carbon 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O Oxygen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K Potassium 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_cell_length_a                   14.24(5)
_cell_length_b                   10.34(4)
_cell_length_c                   6.28(2)
_cell_angle_alpha                97.16(16)
_cell_angle_beta                 94.52(19)
_cell_angle_gamma                72.74(19)
_cell_volume                     875(5)
_cell_formula_units_Z            2
_exptl_crystal_description       powder
_exptl_crystal_colour            ?
_cell_measurement_temperature    297(2)

_exptl_crystal_density_diffrn    1.018
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_absorpt_coefficient_mu    2.602
_symmetry_Int_Tables_number      2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_hall  '-P 1'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
K K1 -0.0164 1.3109 1.1506 0.0127 1.0000 Uiso
O O1 0.4264 0.1544 1.1171 0.0380 1.0000 Uiso
O O2 0.0685 1.0910 0.8953 0.0380 1.0000 Uiso
O O3 0.1262 0.9385 1.1266 0.0380 1.0000 Uiso
C C1 0.3954 0.2853 1.0709 0.0380 1.0000 Uiso
C C2 0.4320 0.3758 1.2142 0.0380 1.0000 Uiso
H H1 0.4749 0.3428 1.3264 0.0456 1.0000 Uiso
C C3 0.4054 0.5121 1.1914 0.0380 1.0000 Uiso
H H2 0.4308 0.5699 1.2871 0.0456 1.0000 Uiso
C C4 0.3392 0.5655 1.0230 0.0380 1.0000 Uiso
C C5 0.3038 0.4748 0.8739 0.0380 1.0000 Uiso
C C6 0.3331 0.3341 0.9043 0.0380 1.0000 Uiso
H H3 0.3093 0.2740 0.8091 0.0456 1.0000 Uiso
C C7 0.3074 0.7059 0.9979 0.0380 1.0000 Uiso
H H4 0.3293 0.7655 1.0975 0.0456 1.0000 Uiso
C C8 0.2456 0.7569 0.8325 0.0380 1.0000 Uiso
C C9 0.2117 0.6637 0.6869 0.0380 1.0000 Uiso
H H5 0.1687 0.6960 0.5743 0.0456 1.0000 Uiso
C C10 0.2403 0.5283 0.7068 0.0380 1.0000 Uiso
H H6 0.2171 0.4701 0.6069 0.0456 1.0000 Uiso
C C11 0.3804 0.1195 1.2892 0.0380 1.0000 Uiso
H H7 0.3945 0.0226 1.2829 0.0456 1.0000 Uiso
H H8 0.3108 0.1588 1.2759 0.0456 1.0000 Uiso
H H9 0.4049 0.1534 1.4235 0.0456 1.0000 Uiso
C C12 0.2096 0.9056 0.7996 0.0380 1.0000 Uiso
H H10 0.1824 0.9128 0.6526 0.0456 1.0000 Uiso
C C13 0.2896 0.9799 0.8286 0.0380 1.0000 Uiso
H H11 0.3075 0.9918 0.9782 0.0456 1.0000 Uiso
H H12 0.2652 1.0670 0.7748 0.0456 1.0000 Uiso
H H13 0.3460 0.9274 0.7517 0.0456 1.0000 Uiso
C C14 0.1279 0.9868 0.9521 0.0380 1.0000 Uiso

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O2 2.639573 .
K1 O3 3.772798 .
K1 O3 3.601963 2_577
O1 C1 1.353528 .
O1 C11 1.441125 .
O2 C14 1.229385 .
O3 K1 3.601963 2_577
O3 C14 1.263341 .
C1 C2 1.401342 .
C1 C6 1.362044 .
C2 H1 0.924524 .
C2 C3 1.369521 .
C3 H2 0.924196 .
C3 C4 1.411408 .
C4 C5 1.412682 .
C4 C7 1.411977 .
C5 C6 1.422717 .
C5 C10 1.386983 .
C6 H3 0.926291 .
C7 H4 0.925154 .
C7 C8 1.359319 .
C8 C9 1.408425 .
C8 C12 1.504972 .
C9 H5 0.924742 .
C9 C10 1.356225 .
C10 H6 0.925481 .
C11 H7 0.958157 .
C11 H8 0.954603 .
C11 H9 0.952770 .
C12 H10 0.975523 .
C12 C13 1.540969 .
C12 C14 1.539760 .
C13 H11 0.956456 .
C13 H12 0.957135 .
C13 H13 0.954059 .

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
O2 K1 O3 34.97 . .
O2 K1 O3 51.99 . 2_577
K1 O2 C14 125.90 . .
O3 K1 O3 60.82 . 2_577
K1 O3 K1 119.18 . 2_577
K1 O3 C14 68.17 . .
C1 O1 C11 117.51 . .
O1 C1 C2 114.51 . .
O1 C1 C6 126.37 . .
O1 C11 H7 110.11 . .
O1 C11 H8 109.59 . .
O1 C11 H9 109.33 . .
O2 C14 O3 124.82 . .
O2 C14 C12 118.52 . .
K1 O3 C14 90.54 2_577 .
O3 C14 C12 116.65 . .
C2 C1 C6 119.12 . .
C1 C2 H1 119.31 . .
C1 C2 C3 121.27 . .
C1 C6 C5 121.50 . .
C1 C6 H3 119.05 . .
H1 C2 C3 119.42 . .
C2 C3 H2 119.85 . .
C2 C3 C4 120.63 . .
H2 C3 C4 119.51 . .
C3 C4 C5 118.63 . .
C3 C4 C7 122.40 . .
C5 C4 C7 118.97 . .
C4 C5 C6 118.80 . .
C4 C5 C10 118.03 . .
C4 C7 H4 118.93 . .
C4 C7 C8 122.39 . .
C6 C5 C10 123.15 . .
C5 C6 H3 119.45 . .
C5 C10 C9 121.42 . .
C5 C10 H6 119.10 . .
H4 C7 C8 118.69 . .
C7 C8 C9 117.16 . .
C7 C8 C12 124.24 . .
C9 C8 C12 118.58 . .
C8 C9 H5 118.87 . .
C8 C9 C10 122.01 . .
C8 C12 H10 107.89 . .
C8 C12 C13 114.83 . .
C8 C12 C14 112.52 . .
H5 C9 C10 119.12 . .
C9 C10 H6 119.48 . .
H7 C11 H8 108.76 . .
H7 C11 H9 109.37 . .
H8 C11 H9 109.66 . .
H10 C12 C13 107.04 . .
H10 C12 C14 107.86 . .
C13 C12 C14 106.37 . .
C12 C13 H11 108.77 . .
C12 C13 H12 110.07 . .
C12 C13 H13 109.89 . .
H11 C13 H12 109.69 . .
H11 C13 H13 109.59 . .
H12 C13 H13 108.82 . .

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
O3 K1 O2 C14 -15.78 . . . .
O3 K1 O2 C14 -107.93 2_577 . . .
O2 K1 O3 K1 -64.40 . . . 2_577
O2 K1 O3 C14 13.35 . . . .
O3 K1 O3 K1 0.00 2_577 . . 2_577
O3 K1 O3 C14 77.75 2_577 . . .
C11 O1 C1 C2 77.28 . . . .
C11 O1 C1 C6 -101.93 . . . .
C1 O1 C11 H7 164.57 . . . .
C1 O1 C11 H8 44.97 . . . .
C1 O1 C11 H9 -75.24 . . . .
K1 O2 C14 O3 34.53 . . . .
K1 O2 C14 C12 -146.94 . . . .
K1 O3 C14 O2 -20.25 . . . .
K1 O3 C14 C12 161.20 . . . .
K1 O3 C14 O2 101.19 2_577 . . .
K1 O3 C14 C12 -77.37 2_577 . . .
O1 C1 C2 H1 1.47 . . . .
O1 C1 C2 C3 -178.41 . . . .
C6 C1 C2 H1 -179.26 . . . .
C6 C1 C2 C3 0.86 . . . .
O1 C1 C6 C5 178.63 . . . .
O1 C1 C6 H3 -1.26 . . . .
C2 C1 C6 C5 -0.55 . . . .
C2 C1 C6 H3 179.56 . . . .
C1 C2 C3 H2 -179.51 . . . .
C1 C2 C3 C4 0.58 . . . .
H1 C2 C3 H2 0.61 . . . .
H1 C2 C3 C4 -179.31 . . . .
C2 C3 C4 C5 -2.28 . . . .
C2 C3 C4 C7 177.95 . . . .
H2 C3 C4 C5 177.80 . . . .
H2 C3 C4 C7 -1.97 . . . .
C3 C4 C5 C6 2.54 . . . .
C3 C4 C5 C10 -178.76 . . . .
C7 C4 C5 C6 -177.68 . . . .
C7 C4 C5 C10 1.02 . . . .
C3 C4 C7 H4 -1.77 . . . .
C3 C4 C7 C8 178.29 . . . .
C5 C4 C7 H4 178.46 . . . .
C5 C4 C7 C8 -1.48 . . . .
C4 C5 C6 C1 -1.17 . . . .
C4 C5 C6 H3 178.72 . . . .
C10 C5 C6 C1 -179.79 . . . .
C10 C5 C6 H3 0.10 . . . .
C4 C5 C10 C9 -0.67 . . . .
C4 C5 C10 H6 179.28 . . . .
C6 C5 C10 C9 177.96 . . . .
C6 C5 C10 H6 -2.09 . . . .
C4 C7 C8 C9 1.47 . . . .
C4 C7 C8 C12 179.84 . . . .
H4 C7 C8 C9 -178.47 . . . .
H4 C7 C8 C12 -0.10 . . . .
C7 C8 C9 H5 178.92 . . . .
C7 C8 C9 C10 -1.08 . . . .
C12 C8 C9 H5 0.45 . . . .
C12 C8 C9 C10 -179.55 . . . .
C7 C8 C12 H10 164.26 . . . .
C7 C8 C12 C13 45.01 . . . .
C7 C8 C12 C14 -76.87 . . . .
C9 C8 C12 H10 -17.38 . . . .
C9 C8 C12 C13 -136.64 . . . .
C9 C8 C12 C14 101.49 . . . .
C8 C9 C10 C5 0.71 . . . .
C8 C9 C10 H6 -179.24 . . . .
H5 C9 C10 C5 -179.29 . . . .
H5 C9 C10 H6 0.76 . . . .
C8 C12 C13 H11 -72.66 . . . .
C8 C12 C13 H12 167.14 . . . .
C8 C12 C13 H13 47.31 . . . .
H10 C12 C13 H11 167.62 . . . .
H10 C12 C13 H12 47.42 . . . .
H10 C12 C13 H13 -72.41 . . . .
C14 C12 C13 H11 52.50 . . . .
C14 C12 C13 H12 -67.70 . . . .
C14 C12 C13 H13 172.47 . . . .
C8 C12 C14 O2 -153.51 . . . .
C8 C12 C14 O3 25.14 . . . .
H10 C12 C14 O2 -34.63 . . . .
H10 C12 C14 O3 144.02 . . . .
C13 C12 C14 O2 79.93 . . . .
C13 C12 C14 O3 -101.42 . . . .

_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     1.540590
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_measurement_device_type  
'Bruker D2 Phaser Bragg-Brentano diffractometer'

# POWDER PROFILE

_pd_meas_2theta_range_min        5.002
_pd_meas_2theta_range_max        50.062
_pd_proc_number_of_points        1115

_pd_proc_ls_prof_R_factor        0.33173
_pd_proc_ls_prof_wR_factor       0.41555
_pd_proc_ls_prof_wR_expected     0.03284

_refine_ls_number_reflns         311
_refine_ls_number_parameters     21
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_R_I_factor            0.84350
_refine_ls_goodness_of_fit_all   12.65561
_refine_ls_restrained_S_all      12.65561

loop_
_pd_meas_2theta_scan
_pd_meas_counts_total
_pd_proc_2theta_corrected
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc

5.001730 688.000000 4.952095 0.000000 293.320709
5.042180 447.000000 4.992545 0.000000 294.271912
5.082630 324.000000 5.032994 0.000000 295.221741
5.123080 369.000000 5.073444 0.000000 296.170166
5.163530 339.000000 5.113894 0.000000 297.117188
5.203979 378.000000 5.154343 0.000000 298.062805
5.244430 407.000000 5.194794 0.000000 299.007080
5.284880 408.000000 5.235243 0.000000 299.949921
5.325330 365.000000 5.275693 0.000000 300.891418
5.365780 349.000000 5.316144 0.000000 301.831543
5.406220 353.000000 5.356583 0.000000 302.769958
5.446670 371.000000 5.397033 0.000000 303.707275
5.487120 361.000000 5.437483 0.000000 304.643158
5.527570 387.000000 5.477933 0.000000 305.577698
5.568020 408.000000 5.518383 0.000000 306.510803
5.608470 402.000000 5.558833 0.000000 307.442566
5.648920 366.000000 5.599282 0.000000 308.372925
5.689370 380.000000 5.639732 0.000000 309.301880
5.729820 347.000000 5.680182 0.000000 310.229401
5.770270 371.000000 5.720633 0.000000 311.155579
5.810720 325.000000 5.761083 0.000000 312.080383
5.851161 354.000000 5.801523 0.000000 313.003540
5.891610 348.000000 5.841973 0.000000 313.925507
5.932060 314.000000 5.882423 0.000000 314.846130
5.972510 303.000000 5.922873 0.000000 315.765350
6.012960 331.000000 5.963323 0.000003 316.683167
6.053410 323.000000 6.003773 0.000017 317.599548
6.093860 353.000000 6.044223 0.000106 318.514648
6.134310 356.000000 6.084673 0.000707 319.428284
6.174760 337.000000 6.125124 0.005003 320.340515
6.215210 318.000000 6.165574 0.036646 321.251373
6.255650 306.000000 6.206014 0.259422 322.160645
6.296100 312.000000 6.246464 1.615269 323.068726
6.336551 336.000000 6.286915 8.045431 323.975403
6.377000 283.000000 6.327365 29.553154 324.880707
6.417450 347.000000 6.367815 75.309937 325.784607
6.457900 280.000000 6.408265 130.913528 326.687134
6.498350 326.000000 6.448715 167.295380 327.588257
6.538800 322.000000 6.489166 176.112701 328.487976
6.579250 370.000000 6.529616 138.126785 329.386353
6.619700 342.000000 6.570066 56.077641 330.283264
6.660150 296.000000 6.610517 -1.951074 331.178864
6.700590 315.000000 6.650957 -11.615068 332.072815
6.741040 360.000000 6.691407 -4.955655 332.965576
6.781490 316.000000 6.731858 -1.025108 333.856995
6.821940 354.000000 6.772308 -0.096426 334.746948
6.862390 364.000000 6.812758 0.007683 335.635559
6.902840 354.000000 6.853209 0.004969 336.522766
6.943290 361.000000 6.893659 0.001209 337.408569
6.983740 366.000000 6.934109 0.000229 338.292969
7.024190 389.000000 6.974560 0.000039 339.176086
7.064640 406.000000 7.015010 0.000007 340.057678
7.105090 323.000000 7.055461 0.000001 340.937988
7.145530 305.000000 7.095902 0.000000 341.816589
7.185980 336.000000 7.136352 0.000000 342.694031
7.226430 323.000000 7.176802 0.000000 343.570160
7.266880 345.000000 7.217253 0.000000 344.444855
7.307330 353.000000 7.257704 0.000000 345.318176
7.347780 321.000000 7.298155 0.000000 346.190063
7.388230 323.000000 7.338604 0.000000 347.060577
7.428680 319.000000 7.379056 0.000000 347.929688
7.469130 317.000000 7.419506 0.000000 348.797424
7.509580 317.000000 7.459957 0.000000 349.663788
7.550030 362.000000 7.500408 0.000000 350.528748
7.590470 343.000000 7.540848 0.000000 351.392029
7.630920 332.000000 7.581298 0.000000 352.254211
7.671370 347.000000 7.621749 0.000000 353.115021
7.711820 318.000000 7.662200 0.000000 353.974396
7.752270 348.000000 7.702651 0.000000 354.832397
7.792720 376.000000 7.743101 0.000000 355.688995
7.833170 372.000000 7.783553 0.000000 356.544250
7.873620 356.000000 7.824003 0.000000 357.398041
7.914071 379.000000 7.864454 0.000000 358.250427
7.954521 330.000000 7.904905 0.000000 359.101501
7.994960 339.000000 7.945345 0.000000 359.950928
8.035409 347.000000 7.985795 0.000000 360.799133
8.075860 315.000000 8.026248 0.000000 361.646057
8.116310 349.000000 8.066699 0.000000 362.491547
8.156760 361.000000 8.107150 0.000000 363.335602
8.197210 352.000000 8.147601 0.000000 364.178284
8.237659 376.000000 8.188051 0.000000 365.019592
8.278110 365.000000 8.228502 0.000001 365.859497
8.318561 331.000000 8.268953 0.000001 366.697998
8.359010 348.000000 8.309403 0.000003 367.535126
8.399460 359.000000 8.349854 0.000007 368.370850
8.439899 367.000000 8.390295 0.000017 369.204987
8.480350 358.000000 8.430746 0.000042 370.037964
8.520801 389.000000 8.471198 0.000108 370.869507
8.561251 368.000000 8.511649 0.000290 371.699707
8.601701 400.000000 8.552101 0.000809 372.528503
8.642150 369.000000 8.592551 0.002287 373.355835
8.682600 385.000000 8.633002 0.006385 374.181824
8.723050 349.000000 8.673453 0.017093 375.006439
8.763500 387.000000 8.713903 0.042691 375.829590
8.803950 352.000000 8.754355 0.097310 376.651428
8.844399 389.000000 8.794806 0.199802 377.471863
8.884840 427.000000 8.835247 0.370645 378.290710
8.925290 420.000000 8.875698 0.641785 379.108368
8.965740 435.000000 8.916150 1.119279 379.924622
9.006189 428.000000 8.956600 2.179486 380.739441
9.046639 509.000000 8.997051 4.975022 381.552917
9.087090 534.000000 9.037503 12.655697 382.364990
9.127541 576.000000 9.077955 33.031345 383.175720
9.167991 703.000000 9.118405 83.379272 383.984985
9.208440 814.000000 9.158856 196.488373 384.792877
9.248890 1096.000000 9.199307 422.046265 385.599426
9.289330 1538.000000 9.239749 810.791565 386.404327
9.329781 2327.000000 9.280201 1372.385498 387.208069
9.370230 3500.000000 9.320652 2022.080566 388.010376
9.410680 4768.000000 9.361103 2570.264648 388.811371
9.451130 5364.000000 9.401555 2795.859863 389.610901
9.491580 4292.000000 9.442006 2574.509277 390.409058
9.532029 2762.000000 9.482457 1970.754028 391.205811
9.572479 1715.000000 9.522908 1216.237915 392.001221
9.612930 1055.000000 9.563360 572.041870 392.795227
9.653381 750.000000 9.603812 177.523163 393.587830
9.693830 618.000000 9.644263 12.445566 394.379028
9.734269 578.000000 9.684703 -22.585667 395.168640
9.774719 563.000000 9.725155 -13.895582 395.957031
9.815170 541.000000 9.765608 -2.488839 396.744080
9.855620 497.000000 9.806059 2.409807 397.529755
9.896070 468.000000 9.846510 2.928539 398.313965
9.936519 474.000000 9.886961 2.031258 399.096802
9.976969 421.000000 9.927412 1.128164 399.878296
10.017420 425.000000 9.967865 0.553472 400.658356
10.057870 442.000000 10.008317 0.251774 401.437073
10.098321 428.000000 10.048768 0.109436 402.214355
10.138770 423.000000 10.089219 0.046399 402.990234
10.179210 412.000000 10.129661 0.019477 403.764557
10.219660 430.000000 10.170113 0.008177 404.537689
10.260110 407.000000 10.210564 0.003459 405.309418
10.300560 419.000000 10.251016 0.001481 406.079742
10.341010 409.000000 10.291468 0.000644 406.848724
10.381460 457.000000 10.331920 0.000286 407.616272
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37.644131 488.000000 37.599026 130.916183 608.342529
37.684582 509.000000 37.639488 129.672348 608.170471
37.725033 543.000000 37.679951 128.745193 607.997070
37.765484 602.000000 37.720413 129.402893 607.822266
37.805931 596.000000 37.760876 132.832672 607.645996
37.846382 643.000000 37.801334 139.897888 607.468445
37.886833 624.000000 37.841801 150.993362 607.289429
37.927269 656.000000 37.882244 165.988739 607.109131
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38.008167 748.000000 37.963169 204.857391 606.744202
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38.695812 637.000000 38.651009 8.280950 603.417358
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39.019398 686.000000 38.974693 100.323242 601.712585
39.059849 732.000000 39.015156 123.935516 601.493225
39.100300 741.000000 39.055618 148.119537 601.272461
39.140751 697.000000 39.096081 171.907532 601.050293
39.181198 782.000000 39.136543 194.200089 600.826721
39.221638 790.000000 39.176991 213.790939 600.601868
39.262093 796.000000 39.217461 229.483398 600.375488
39.302536 835.000000 39.257915 240.181381 600.147827
39.342991 846.000000 39.298382 245.139450 599.918701
39.383438 876.000000 39.338840 244.107391 599.688171
39.423893 825.000000 39.379307 237.426682 599.456238
39.464344 816.000000 39.419773 225.947037 599.222900
39.504795 761.000000 39.460236 210.793930 598.988220
39.545238 779.000000 39.500690 193.076736 598.752197
39.585693 644.000000 39.541157 173.673096 598.514709
39.626137 756.000000 39.581612 153.228134 598.275879
39.666580 726.000000 39.622070 132.230469 598.035645
39.707031 821.000000 39.662533 111.196098 597.794006
39.747482 887.000000 39.702995 90.768791 597.550903
39.787933 851.000000 39.743458 71.729897 597.306519
39.828381 834.000000 39.783916 54.930073 597.060669
39.868832 831.000000 39.824383 41.147907 596.813477
39.909279 771.000000 39.864841 30.948996 596.564880
39.949734 763.000000 39.905308 24.543423 596.314819
39.990181 762.000000 39.945766 21.757803 596.063477
40.030628 753.000000 39.986229 22.082026 595.810669
40.071079 767.000000 40.026691 24.808989 595.556458
40.111515 783.000000 40.067139 29.192856 595.300964
40.151966 813.000000 40.107605 34.590050 595.044006
40.192417 849.000000 40.148064 40.509827 594.785645
40.232868 877.000000 40.188530 46.612759 594.525879
40.273319 966.000000 40.228992 52.640854 594.264709
40.313766 1035.000000 40.269451 58.359531 594.002197
40.354218 1122.000000 40.309917 63.526001 593.738281
40.394669 1216.000000 40.350376 67.896011 593.472961
40.435120 1243.000000 40.390842 71.276512 593.206238
40.475571 1273.000000 40.431309 73.575188 592.938110
40.516010 1266.000000 40.471760 74.838287 592.668640
40.556461 1227.000000 40.512222 75.236130 592.397766
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40.799160 616.000000 40.754993 66.938713 590.743164
40.839607 637.000000 40.795456 63.761391 590.462524
40.880062 656.000000 40.835922 60.349834 590.180481
40.920513 580.000000 40.876389 57.136520 589.897034
40.960953 627.000000 40.916840 54.601025 589.612305
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41.082302 578.000000 41.038223 53.959290 588.749512
41.122749 530.000000 41.078686 55.951756 588.459106
41.163197 516.000000 41.119148 58.487892 588.167297
41.203648 518.000000 41.159611 61.069405 587.874146
41.244102 463.000000 41.200077 63.215626 587.579529
41.284554 499.000000 41.240540 64.556465 587.283569
41.325001 487.000000 41.281002 64.912064 586.986206
41.365452 493.000000 41.321468 64.333412 586.687439
41.405895 490.000000 41.361919 63.086391 586.387390
41.446342 485.000000 41.402382 61.574528 586.085876
41.486797 465.000000 41.442852 60.234646 585.782898
41.527237 474.000000 41.483303 59.441910 585.478638
41.567692 544.000000 41.523769 59.451832 585.172913
41.608135 521.000000 41.564224 60.381588 584.865906
41.648590 559.000000 41.604694 62.207279 584.557312
41.689037 578.000000 41.645157 64.766777 584.247437
41.729492 651.000000 41.685623 67.782143 583.936157
41.769939 728.000000 41.726082 70.896744 583.623535
41.810379 748.000000 41.766533 73.733467 583.309509
41.850830 851.000000 41.806999 75.947243 582.994019
41.891277 813.000000 41.847462 77.252663 582.677185
41.931732 753.000000 41.887928 77.438622 582.358948
41.972179 658.000000 41.928387 76.373657 582.039307
42.012627 605.000000 41.968845 74.028015 581.718323
42.053078 490.000000 42.009312 70.514267 581.395874
42.093529 516.000000 42.049778 66.126884 581.072021
42.133976 484.000000 42.090237 61.342106 580.746887
42.174431 538.000000 42.130707 56.753399 580.420227
42.214882 574.000000 42.171165 52.964737 580.092285
42.255322 590.000000 42.211620 50.453308 579.762939
42.295773 679.000000 42.252087 49.479034 579.432129
42.336216 685.000000 42.292542 50.052521 579.100037
42.376667 723.000000 42.333008 51.960579 578.766479
42.417118 790.000000 42.373470 54.832848 578.431519
42.457569 829.000000 42.413933 58.231945 578.095154
42.498020 785.000000 42.454399 61.748871 577.757385
42.538467 789.000000 42.494858 65.091446 577.418274
42.578918 727.000000 42.535324 68.154175 577.077759
42.619366 690.000000 42.575783 71.043144 576.735840
42.659817 632.000000 42.616249 74.054565 576.392517
42.700260 541.000000 42.656708 77.586647 576.047852
42.740715 561.000000 42.697170 82.018829 575.701782
42.781162 535.000000 42.737633 87.579765 575.354309
42.821609 602.000000 42.778095 94.254364 575.005432
42.862061 670.000000 42.818558 101.742630 574.655151
42.902512 736.000000 42.859024 109.478699 574.303467
42.942963 784.000000 42.899487 116.700310 573.950378
42.983414 819.000000 42.939953 122.580498 573.595947
43.023861 918.000000 42.980415 126.389412 573.240112
43.064316 964.000000 43.020882 127.679436 572.882812
43.104763 926.000000 43.061340 126.425346 572.524231
43.145199 926.000000 43.101788 123.073860 572.164368
43.185650 857.000000 43.142254 118.453384 571.802917
43.226101 747.000000 43.182720 113.575127 571.440063
43.266552 688.000000 43.223183 109.355980 571.075867
43.306999 648.000000 43.263645 106.366722 570.710327
43.347450 592.000000 43.304111 104.683022 570.343262
43.387901 589.000000 43.344574 103.878380 569.974915
43.428352 558.000000 43.385040 103.158180 569.605103
43.468803 583.000000 43.425503 101.591370 569.233948
43.509247 633.000000 43.465961 98.375534 568.861450
43.549690 638.000000 43.506420 93.063271 568.487549
43.590137 656.000000 43.546879 85.687805 568.112244
43.630589 697.000000 43.587345 76.743912 567.735474
43.671036 700.000000 43.627804 67.043655 567.357422
43.711491 701.000000 43.668274 57.481335 566.977844
43.751938 718.000000 43.708733 48.841290 566.596985
43.792393 620.000000 43.749199 41.646633 566.214600
43.832836 575.000000 43.789658 36.140648 565.830994
43.873287 536.000000 43.830124 32.318886 565.445862
43.913738 496.000000 43.870586 30.022259 565.059387
43.954193 493.000000 43.911057 29.021427 564.671448
43.994633 527.000000 43.951508 29.088505 564.282288
44.035080 518.000000 43.991970 30.038282 563.891663
44.075531 536.000000 44.032436 31.748344 563.499573
44.115978 555.000000 44.072895 34.158371 563.106140
44.156429 574.000000 44.113361 37.255188 562.711304
44.196880 561.000000 44.153824 41.034874 562.315063
44.237331 594.000000 44.194290 45.462872 561.917419
44.277782 601.000000 44.234756 50.438305 561.518372
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44.358677 672.000000 44.315678 61.274555 560.716248
44.399128 687.000000 44.356144 66.653481 560.312988
44.439568 723.000000 44.396595 71.684547 559.908569
44.480022 684.000000 44.437065 76.178635 559.502502
44.520470 684.000000 44.477524 79.984215 559.095154
44.560921 671.000000 44.517990 82.983826 558.686401
44.601368 656.000000 44.558456 85.067566 558.276184
44.641819 667.000000 44.598919 86.132484 557.864685
44.682266 660.000000 44.639381 86.100136 557.451721
44.722721 671.000000 44.679852 84.948067 557.037354
44.763168 617.000000 44.720310 82.737183 556.621643
44.803616 577.000000 44.760773 79.615555 556.204529
44.844070 653.000000 44.801239 75.796089 555.786011
44.884514 687.000000 44.841698 71.514557 555.366150
44.924965 722.000000 44.882164 66.978539 554.944824
44.965416 755.000000 44.922626 62.344410 554.522156
45.005863 825.000000 44.963089 57.714207 554.098083
45.046314 881.000000 45.003555 53.158192 553.672546
45.086765 821.000000 45.044018 48.749016 553.245728
45.127209 786.000000 45.084476 44.582394 552.817505
45.167660 715.000000 45.124939 40.779102 552.387878
45.208111 660.000000 45.165405 37.465260 551.956787
45.248562 586.000000 45.205875 34.738113 551.524292
45.289001 544.000000 45.246326 32.643044 551.090576
45.329449 552.000000 45.286789 31.170767 550.655396
45.369900 523.000000 45.327255 30.287527 550.218750
45.410351 481.000000 45.367718 29.965649 549.780762
45.450802 492.000000 45.408184 30.210285 549.341309
45.491249 520.000000 45.448643 31.072113 548.900574
45.531700 494.000000 45.489109 32.648186 548.458374
45.572147 575.000000 45.529572 35.071045 548.014771
45.612595 561.000000 45.570034 38.488018 547.569824
45.653046 555.000000 45.610500 43.026978 547.123413
45.693497 574.000000 45.650967 48.752460 546.675659
45.733936 606.000000 45.691418 55.632332 546.226624
45.774395 641.000000 45.731892 63.536968 545.776001
45.814838 631.000000 45.772346 72.218163 545.324158
45.855289 616.000000 45.812813 81.348099 544.870789
45.895741 650.000000 45.853283 90.508904 544.416016
45.936192 722.000000 45.893745 99.213280 543.959900
45.976639 764.000000 45.934208 106.932587 543.502380
46.017090 756.000000 45.974674 113.122620 543.043457
46.057537 763.000000 46.015133 117.266823 542.583252
46.097992 781.000000 46.055603 118.938171 542.121460
46.138435 683.000000 46.096062 117.866104 541.658447
46.178879 718.000000 46.136520 114.020905 541.194092
46.219330 720.000000 46.176987 107.670601 540.728149
46.259781 802.000000 46.217449 99.387291 540.260925
46.300228 783.000000 46.257912 89.957924 539.792297
46.340679 808.000000 46.298378 80.237762 539.322205
46.381130 836.000000 46.338844 70.998032 538.850769
46.421581 776.000000 46.379311 62.818161 538.377869
46.462032 685.000000 46.419777 56.058529 537.903625
46.502480 620.000000 46.460236 50.896946 537.428101
46.542931 616.000000 46.500702 47.392212 536.951050
46.583370 585.000000 46.541157 45.542305 536.472778
46.623817 520.000000 46.581619 45.287033 535.992981
46.664268 515.000000 46.622086 46.487808 535.511780
46.704723 556.000000 46.662552 48.888935 535.029175
46.745171 576.000000 46.703014 52.118443 534.545227
46.785622 591.000000 46.743484 55.721790 534.059814
46.826069 561.000000 46.783943 59.210110 533.573120
46.866520 582.000000 46.824409 62.119602 533.084961
46.906971 585.000000 46.864876 64.052979 532.595398
46.947422 503.000000 46.905342 64.729614 532.104431
46.987873 573.000000 46.945808 64.031776 531.612061
47.028313 593.000000 46.986263 62.035126 531.118469
47.068764 594.000000 47.026726 59.004921 530.623352
47.109207 541.000000 47.067188 55.354572 530.126892
47.149658 529.000000 47.107651 51.565159 529.629028
47.190109 534.000000 47.148117 48.085812 529.129700
47.230560 564.000000 47.188583 45.242371 528.628967
47.271011 505.000000 47.229050 43.181168 528.126892
47.311459 491.000000 47.269512 41.867653 527.623413
47.351910 493.000000 47.309978 41.130768 527.118530
47.392361 481.000000 47.350441 40.718567 526.612305
47.432812 419.000000 47.390911 40.348896 526.104614
47.473248 451.000000 47.431362 39.749077 525.595703
47.513699 449.000000 47.471825 38.695316 525.085327
47.554150 428.000000 47.512295 37.068268 524.573425
47.594601 456.000000 47.552757 34.909885 524.060242
47.635048 438.000000 47.593220 32.441078 523.545654
47.675499 446.000000 47.633686 30.014977 523.029602
47.715950 455.000000 47.674152 28.014027 522.512207
47.756401 520.000000 47.714619 26.741262 521.993347
47.796852 521.000000 47.755085 26.362745 521.473145
47.837299 556.000000 47.795547 26.899857 520.951599
47.877750 536.000000 47.836014 28.261484 520.428589
47.918190 653.000000 47.876469 30.289722 519.904358
47.958637 709.000000 47.916931 32.800980 519.378662
47.999092 750.000000 47.957401 35.613255 518.851440
48.039536 797.000000 47.997860 38.565239 518.322998
48.079990 746.000000 48.038330 41.532421 517.792969
48.120438 792.000000 48.078793 44.419281 517.261658
48.160892 776.000000 48.119259 47.153069 516.728943
48.201340 792.000000 48.159725 49.662148 516.194824
48.241795 750.000000 48.200195 51.864765 515.659241
48.282238 715.000000 48.240650 53.666336 515.122437
48.322678 722.000000 48.281109 54.973629 514.584229
48.363129 675.000000 48.321575 55.704559 514.044556
48.403580 632.000000 48.362038 55.805542 513.503479
48.444035 600.000000 48.402512 55.262123 512.960876
48.484486 613.000000 48.442978 54.099934 512.416992
48.524933 615.000000 48.483440 52.370007 511.871796
48.565384 558.000000 48.523907 50.123268 511.325134
48.605831 632.000000 48.564369 47.404900 510.777130
48.646278 619.000000 48.604832 44.263859 510.227722
48.686733 694.000000 48.645302 40.801975 509.676819
48.727180 755.000000 48.685764 37.211128 509.124634
48.767620 747.000000 48.726219 33.762299 508.571136
48.808067 765.000000 48.766682 30.748682 508.016174
48.848518 627.000000 48.807152 28.414261 507.459717
48.888969 657.000000 48.847614 26.903484 506.901947
48.929420 643.000000 48.888081 26.252140 506.342773
48.969872 574.000000 48.928547 26.411549 505.782166
49.010319 487.000000 48.969009 27.275560 505.220215
49.050770 526.000000 49.009480 28.701170 504.656799
49.091217 465.000000 49.049938 30.518072 504.092133
49.131664 481.000000 49.090405 32.539234 503.525970
49.172115 472.000000 49.130871 34.568901 502.958405
49.212559 491.000000 49.171326 36.417217 502.389618
49.253010 476.000000 49.211796 37.916153 501.819214
49.293461 550.000000 49.252262 38.925751 501.247498
49.333908 492.000000 49.292725 39.345856 500.674408
49.374363 522.000000 49.333195 39.125134 500.099823
49.414814 505.000000 49.373665 38.281509 499.523865
49.455261 432.000000 49.414124 36.917038 498.946655
49.495716 469.000000 49.454594 35.204266 498.367889
49.536160 506.000000 49.495056 33.345055 497.787872
49.576611 553.000000 49.535519 31.513186 497.206421
49.617046 520.000000 49.575974 29.817524 496.623718
49.657497 549.000000 49.616440 28.288237 496.039459
49.697948 567.000000 49.656906 26.889200 495.453766
49.738400 600.000000 49.697372 25.542318 494.866730
49.778851 601.000000 49.737843 24.169701 494.278229
49.819298 552.000000 49.778301 22.722900 493.688477
49.859749 540.000000 49.818771 21.201933 493.097198
49.900200 530.000000 49.859238 19.650843 492.504578
49.940651 479.000000 49.899704 18.135511 491.910522
49.981102 490.000000 49.940170 16.721720 491.315125
50.021549 495.000000 49.980637 15.453392 490.718323
50.061993 469.000000 50.021091 14.343449 490.120300

_reflns_number_total             311
_reflns_limit_h_min              0
_reflns_limit_h_max              7
_reflns_limit_k_min              -5
_reflns_limit_k_max              5
_reflns_limit_l_min              -3
_reflns_limit_l_max              3
_reflns_d_resolution_high        13.589
_reflns_d_resolution_low         1.810
####################################################################### 
# 
# 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_NAPK_B_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2504204'
loop_
_audit_author_name
_audit_author_address
'Gustavo Terrestre'
;IQUIR,CONICET
Argentina
;
_audit_update_record             
;
2025-11-19 deposited with the CCDC.	2026-05-28 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         'C14 H17 K O5'
_chemical_formula_sum            'C14 H17 K O5'
_chemical_formula_weight         304.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.8283(18)
_cell_length_b                   6.5533(19)
_cell_length_c                   38.660(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1476.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    2491
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      22.56

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_F_000             640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.375
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6040
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  
'Bruker D8 Quest ECO diffractometer with Photon II CPAD detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4
_diffrn_reflns_number            20368
_diffrn_reflns_av_unetI/netI     0.0816
_diffrn_reflns_av_R_equivalents  0.1583
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.107
_diffrn_reflns_theta_max         25.433
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2708
_reflns_number_gt                2180
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.659
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    1.000

_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       'APEX4 v2022.10-1 (Bruker, 2022)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    
'MERCURY, VERSION 2020.2.0 (Macrae et al., 2020)'
_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)+(0.0185P)²+2.9962P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic-phasing
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 599 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(5)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         2708
_refine_ls_number_parameters     195
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0834
_refine_ls_wR_factor_ref         0.1483
_refine_ls_wR_factor_gt          0.1410
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.000
_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
K1 K 0.2923(3) 0.3550(3) 0.45741(5) 0.0447(5) Uani 1 1 d . . . . .
O1 O 0.1927(11) -0.0589(8) 0.27588(14) 0.0467(15) Uani 1 1 d . . . . .
O2 O 0.5592(9) 0.6672(8) 0.43951(12) 0.0376(13) Uani 1 1 d . . . . .
O3 O 0.4989(9) 0.9871(8) 0.45524(13) 0.0393(13) Uani 1 1 d . . . . .
O4 O -0.0255(10) 0.6426(11) 0.47602(16) 0.0460(15) Uani 1 1 d . . . . .
H4 H -0.038(16) 0.611(14) 0.499(2) 0.069 Uiso 1 1 d . U . . .
O5 O -0.0483(12) 0.0821(11) 0.4733(2) 0.060(2) Uani 1 1 d . . . . .
H5' H 0.02(2) -0.022(17) 0.475(3) 0.089 Uiso 1 1 d . U . . .
H5 H -0.177(19) 0.098(18) 0.469(3) 0.089 Uiso 1 1 d . U . . .
C1 C 0.2392(12) 0.1115(12) 0.29456(18) 0.0322(18) Uani 1 1 d . . . . .
C2 C 0.4396(14) 0.2151(12) 0.28434(19) 0.035(2) Uani 1 1 d . . . . .
H2 H 0.524460 0.166063 0.265745 0.042 Uiso 1 1 calc R U . . .
C3 C 0.5120(13) 0.3872(12) 0.30134(19) 0.0348(18) Uani 1 1 d . . . . .
H3 H 0.644118 0.453939 0.294008 0.042 Uiso 1 1 calc R U . . .
C4 C 0.3871(11) 0.4643(11) 0.33000(18) 0.0259(17) Uani 1 1 d . . . . .
C5 C 0.1813(12) 0.3644(12) 0.33997(17) 0.0298(16) Uani 1 1 d . . . . .
C6 C 0.1130(13) 0.1854(11) 0.32169(18) 0.0314(18) Uani 1 1 d . . . . .
H6 H -0.020002 0.117441 0.328326 0.038 Uiso 1 1 calc R U . . .
C7 C 0.4599(12) 0.6375(13) 0.34891(18) 0.0321(17) Uani 1 1 d . . . . .
H7 H 0.596607 0.700937 0.342714 0.039 Uiso 1 1 calc R U . . .
C8 C 0.3365(12) 0.7148(11) 0.37596(18) 0.0250(17) Uani 1 1 d . . . . .
C9 C 0.1322(12) 0.6114(12) 0.38524(19) 0.0326(19) Uani 1 1 d . . . . .
H9 H 0.046481 0.659464 0.403826 0.039 Uiso 1 1 calc R U . . .
C10 C 0.0578(13) 0.4439(12) 0.36775(18) 0.0320(19) Uani 1 1 d . . . . .
H10 H -0.078234 0.381195 0.374462 0.038 Uiso 1 1 calc R U . . .
C11 C 0.0009(16) -0.1795(13) 0.2869(2) 0.048(2) Uani 1 1 d . . . . .
H11A H -0.003739 -0.303775 0.273722 0.072 Uiso 1 1 calc R U . . .
H11B H -0.138415 -0.104389 0.283198 0.072 Uiso 1 1 calc R U . . .
H11C H 0.016384 -0.211149 0.310987 0.072 Uiso 1 1 calc R U . . .
C12 C 0.4075(12) 0.8985(11) 0.39692(19) 0.0288(18) Uani 1 1 d . . . . .
H12 H 0.272311 0.985932 0.399618 0.035 Uiso 1 1 calc R U . . .
C13 C 0.5980(15) 1.0276(12) 0.3802(2) 0.043(2) Uani 1 1 d . . . . .
H13A H 0.619631 1.150337 0.393375 0.065 Uiso 1 1 calc R U . . .
H13B H 0.554826 1.062060 0.356975 0.065 Uiso 1 1 calc R U . . .
H13C H 0.738379 0.951020 0.379872 0.065 Uiso 1 1 calc R U . . .
C14 C 0.4949(11) 0.8437(13) 0.43357(18) 0.0298(17) Uani 1 1 d . . . . .
H4' H -0.149(14) 0.617(13) 0.467(2) 0.045 Uiso 1 1 d . 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
K1 O2 2.662(6) . ?
K1 O3 2.696(5) 1_545 ?
K1 O4 2.739(7) . ?
K1 O5 2.741(7) . ?
K1 O5 2.866(9) 4_556 ?
K1 C9 3.388(8) . ?
K1 C14 3.536(8) . ?
K1 K1 4.607(3) 4_456 ?
K1 K1 4.607(3) 4_556 ?
K1 H4 3.03(9) . ?
K1 H5' 3.01(11) . ?
O1 C1 1.357(9) . ?
O1 C11 1.433(10) . ?
O2 C14 1.237(9) . ?
O3 C14 1.259(9) . ?
O4 H4 0.93(9) . ?
O4 H4' 0.82(8) . ?
O5 H5' 0.79(11) . ?
O5 H5 0.77(11) . ?
C1 C6 1.370(10) . ?
C1 C2 1.408(10) . ?
C2 C3 1.371(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.419(10) . ?
C3 H3 0.9300 . ?
C4 C7 1.415(10) . ?
C4 C5 1.420(9) . ?
C5 C10 1.394(10) . ?
C5 C6 1.427(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.367(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.416(10) . ?
C8 C12 1.509(10) . ?
C9 C10 1.360(11) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.538(10) . ?
C12 C14 1.548(10) . ?
C12 H12 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 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
O2 K1 O3 114.71(18) . 1_545 ?
O2 K1 O4 86.26(19) . . ?
O3 K1 O4 157.76(19) 1_545 . ?
O2 K1 O5 169.4(2) . . ?
O3 K1 O5 75.35(19) 1_545 . ?
O4 K1 O5 84.3(2) . . ?
O2 K1 O5 86.74(19) . 4_556 ?
O3 K1 O5 90.73(19) 1_545 4_556 ?
O4 K1 O5 82.8(2) . 4_556 ?
O5 K1 O5 96.86(18) . 4_556 ?
O2 K1 C9 64.25(17) . . ?
O3 K1 C9 122.74(18) 1_545 . ?
O4 K1 C9 71.87(18) . . ?
O5 K1 C9 108.0(2) . . ?
O5 K1 C9 142.0(2) 4_556 . ?
O2 K1 C14 16.42(15) . . ?
O3 K1 C14 130.74(17) 1_545 . ?
O4 K1 C14 70.80(19) . . ?
O5 K1 C14 153.02(19) . . ?
O5 K1 C14 90.30(19) 4_556 . ?
C9 K1 C14 55.11(18) . . ?
O2 K1 K1 141.74(14) . 4_456 ?
O3 K1 K1 92.16(13) 1_545 4_456 ?
O4 K1 K1 65.80(14) . 4_456 ?
O5 K1 K1 35.64(17) . 4_456 ?
O5 K1 K1 65.16(16) 4_556 4_456 ?
C9 K1 K1 124.23(13) . 4_456 ?
C14 K1 K1 131.93(13) . 4_456 ?
O2 K1 K1 92.62(11) . 4_556 ?
O3 K1 K1 58.17(12) 1_545 4_556 ?
O4 K1 K1 116.46(16) . 4_556 ?
O5 K1 K1 95.93(18) . 4_556 ?
O5 K1 K1 33.87(14) 4_556 4_556 ?
C9 K1 K1 155.62(13) . 4_556 ?
C14 K1 K1 104.21(12) . 4_556 ?
K1 K1 K1 78.47(7) 4_456 4_556 ?
O2 K1 H4 95.0(18) . . ?
O3 K1 H4 142.8(18) 1_545 . ?
O4 K1 H4 17.7(17) . . ?
O5 K1 H4 77.3(18) . . ?
O5 K1 H4 68.0(17) 4_556 . ?
C9 K1 H4 89.5(18) . . ?
C14 K1 H4 81.4(18) . . ?
K1 K1 H4 51.6(18) 4_456 . ?
K1 K1 H4 100.7(18) 4_556 . ?
O2 K1 H5' 175(2) . . ?
O3 K1 H5' 61(2) 1_545 . ?
O4 K1 H5' 99(2) . . ?
O5 K1 H5' 15(2) . . ?
O5 K1 H5' 94(2) 4_556 . ?
C9 K1 H5' 117(2) . . ?
C14 K1 H5' 168(2) . . ?
K1 K1 H5' 42(2) 4_456 . ?
K1 K1 H5' 86(2) 4_556 . ?
H4 K1 H5' 90(3) . . ?
C1 O1 C11 116.9(6) . . ?
C14 O2 K1 126.1(5) . . ?
C14 O3 K1 132.8(5) . 1_565 ?
K1 O4 H4 99(6) . . ?
K1 O4 H4' 110(6) . . ?
H4 O4 H4' 108(8) . . ?
K1 O5 K1 110.5(3) . 4_456 ?
K1 O5 H5' 103(9) . . ?
K1 O5 H5' 102(8) 4_456 . ?
K1 O5 H5 125(9) . . ?
K1 O5 H5 82(9) 4_456 . ?
H5' O5 H5 128(10) . . ?
O1 C1 C6 126.2(7) . . ?
O1 C1 C2 114.4(7) . . ?
C6 C1 C2 119.3(7) . . ?
C3 C2 C1 121.2(7) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 120.6(7) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C7 C4 C3 122.4(7) . . ?
C7 C4 C5 118.9(7) . . ?
C3 C4 C5 118.8(7) . . ?
C10 C5 C4 118.2(7) . . ?
C10 C5 C6 123.0(7) . . ?
C4 C5 C6 118.7(7) . . ?
C1 C6 C5 121.3(7) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C4 122.3(7) . . ?
C8 C7 H7 118.8 . . ?
C4 C7 H7 118.8 . . ?
C7 C8 C9 117.3(7) . . ?
C7 C8 C12 124.2(7) . . ?
C9 C8 C12 118.4(7) . . ?
C10 C9 C8 121.9(7) . . ?
C10 C9 K1 95.6(5) . . ?
C8 C9 K1 102.4(4) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
K1 C9 H9 71.3 . . ?
C9 C10 C5 121.3(7) . . ?
C9 C10 H10 119.3 . . ?
C5 C10 H10 119.3 . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 C13 114.3(6) . . ?
C8 C12 C14 113.4(6) . . ?
C13 C12 C14 105.9(6) . . ?
C8 C12 H12 107.6 . . ?
C13 C12 H12 107.6 . . ?
C14 C12 H12 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C14 O3 124.7(7) . . ?
O2 C14 C12 119.1(6) . . ?
O3 C14 C12 116.2(7) . . ?
O3 C14 K1 120.6(5) . . ?
C12 C14 K1 109.8(4) . . ?

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
C11 O1 C1 C6 -3.9(11) . . . . ?
C11 O1 C1 C2 175.2(6) . . . . ?
O1 C1 C2 C3 -178.4(7) . . . . ?
C6 C1 C2 C3 0.8(11) . . . . ?
C1 C2 C3 C4 0.6(12) . . . . ?
C2 C3 C4 C7 177.9(7) . . . . ?
C2 C3 C4 C5 -2.3(11) . . . . ?
C7 C4 C5 C10 1.0(10) . . . . ?
C3 C4 C5 C10 -178.8(7) . . . . ?
C7 C4 C5 C6 -177.6(7) . . . . ?
C3 C4 C5 C6 2.6(10) . . . . ?
O1 C1 C6 C5 178.6(7) . . . . ?
C2 C1 C6 C5 -0.5(11) . . . . ?
C10 C5 C6 C1 -179.8(7) . . . . ?
C4 C5 C6 C1 -1.2(10) . . . . ?
C3 C4 C7 C8 178.3(7) . . . . ?
C5 C4 C7 C8 -1.5(11) . . . . ?
C4 C7 C8 C9 1.5(11) . . . . ?
C4 C7 C8 C12 179.8(6) . . . . ?
C7 C8 C9 C10 -1.2(10) . . . . ?
C12 C8 C9 C10 -179.5(7) . . . . ?
C7 C8 C9 K1 103.5(6) . . . . ?
C12 C8 C9 K1 -74.9(6) . . . . ?
C8 C9 C10 C5 0.8(11) . . . . ?
K1 C9 C10 C5 -107.6(7) . . . . ?
C4 C5 C10 C9 -0.7(11) . . . . ?
C6 C5 C10 C9 177.9(7) . . . . ?
C7 C8 C12 C13 14.9(10) . . . . ?
C9 C8 C12 C13 -166.9(6) . . . . ?
C7 C8 C12 C14 -106.7(8) . . . . ?
C9 C8 C12 C14 71.6(8) . . . . ?
K1 O2 C14 O3 96.5(8) . . . . ?
K1 O2 C14 C12 -84.9(7) . . . . ?
K1 O3 C14 O2 -163.6(5) 1_565 . . . ?
K1 O3 C14 C12 17.8(10) 1_565 . . . ?
K1 O3 C14 K1 -119.1(5) 1_565 . . . ?
C8 C12 C14 O2 19.5(9) . . . . ?
C13 C12 C14 O2 -106.6(8) . . . . ?
C8 C12 C14 O3 -161.8(6) . . . . ?
C13 C12 C14 O3 72.1(8) . . . . ?
C8 C12 C14 K1 -20.6(7) . . . . ?
C13 C12 C14 K1 -146.7(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5 O3 0.77(11) 2.10(11) 2.800(9) 152(12) 1_445 yes
O4 H4' O2 0.82(8) 2.03(8) 2.807(8) 158(9) 1_455 yes

_refine_diff_density_max         0.263
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.070


# start Validation Reply Form
_vrf_RINTA01_NAPK_B_0m_a         
;
PROBLEM: The value of Rint is greater than 0.12
RESPONSE: This is likely related to the weak diffraction of the crystal.
;
_vrf_PLAT340_NAPK_B_0m_a         
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01036 Ang.
RESPONSE: This is likely related to the weak diffraction of the crystal.
;
_vrf_PLAT020_NAPK_B_0m_a         
;
PROBLEM: The Value of Rint is Greater Than 0.12 ......... 0.158 Report
RESPONSE: This is likely related to the weak diffraction of the crystal.
;
_vrf_PLAT906_NAPK_B_0m_a         
;
PROBLEM: Large K Value in the Analysis of Variance ...... 6.576 Check
RESPONSE: This alert is due to SAINT V8.40B underestimates the background,
resulting in overestimated values of Fo and high value of K.
;
_vrf_PLAT911_NAPK_B_0m_a         
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.600 4 Report
RESPONSE: These reflections were probably affected by unexpected deviations
in their intensities for symmetry equivalent measurements and omitted during
initial data reduction. In the context, this is a small number
;
# end Validation Reply Form
