# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_1
_database_code_depnum_ccdc_archive 'CCDC 2232519'
loop_
_audit_author_name
_audit_author_address
'Ivan Halasz'
;Rudjer Boskovic Institute, Zagreb
Croatia
;
_audit_update_record             
;
2022-12-23 deposited with the CCDC.	2023-02-24 downloaded from the CCDC.
;

_chemical_formula_weight         354.86
_chemical_formula_moiety         'C12 H24 Cl K O7'
_cell_formula_units_Z            2
_chemical_formula_sum            'C12 H24 Cl K O7'

_cell_length_a                   8.06245(77)
_cell_length_b                   13.9387(12)
_cell_length_c                   8.01697(67)
_cell_angle_alpha                90
_cell_angle_beta                 97.5456(55)
_cell_angle_gamma                90
_cell_volume                     893.15(14)

_symmetry_space_group_name_H-M   P21/c
_symmetry_cell_setting           monoclinic

loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'x, y, z'

_diffrn_measurement_device_type  
;
Panalytical Aeris benchtop laboratory diffractometer
;
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54056
_exptl_crystal_density_diffrn    1.320
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     40
_pd_proc_ls_prof_R_factor        0.0832
_pd_proc_ls_prof_wR_factor       0.1079
_refine_ls_R_Fsqd_factor         0.0396
_refine_ls_goodness_of_fit_all   1.34
_cell_measurement_temperature    293
_exptl_crystal_colour            white


_computing_cell_refinement       Topas
_computing_structure_solution    Topas
_computing_structure_refinement  Topas

_refine_special_details          
;
Solved from powder diffraction data 
by simulated annealing in direct space using rigid body
desription for the circular crown ether moiety and free 
potassium atom and the chloride. Potassium then found to occupy an 
inversion center imposing also disorder of the chloride and an 
additional water molecule. Testing with lower symmetry 
(Pc and P2_1) yielded the 
same crystal structure. Refined as a rigid body.
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Cl Cl 4 -0.1432(17) 0.0156(11) 0.3738(15) 0.5 6.37(25)
Ow O 4 -0.1293(22) -0.0352(23) 0.32465(77) 0.5 6.37(25)
K K 2 0 0 0 1 6.37(25)
O1 O 4 -0.3276247 -0.04962978 -0.1709365 1 6.37(25)
O2 O 4 -0.06572193 -0.1849616 -0.1316703 1 6.37(25)
O3 O 4 0.2276766 -0.1466364 0.08673314 1 6.37(25)
C1 C 4 -0.3210713 -0.130425 -0.2789619 1 6.37(25)
C2 C 4 -0.2356805 -0.2112861 -0.1836234 1 6.37(25)
C3 C 4 0.03039724 -0.2579449 -0.04516448 1 6.37(25)
C4 C 4 0.2096785 -0.2276675 -0.02130183 1 6.37(25)
C5 C 4 0.3945167 -0.1124043 0.1121854 1 6.37(25)
C6 C 4 -0.4113442 0.02857991 -0.252079 1 6.37(25)
H1 H 4 -0.4313937 -0.1504731 -0.3360093 1 7.65(30)
H2 H 4 -0.2669678 -0.10698 -0.3726994 1 7.65(30)
H3 H 4 -0.2346679 -0.2663653 -0.265251 1 7.65(30)
H4 H 4 -0.2882518 -0.2245667 -0.08140541 1 7.65(30)
H5 H 4 -0.007852217 -0.2685834 0.06712003 1 7.65(30)
H6 H 4 0.01793837 -0.3184538 -0.1118488 1 7.65(30)
H7 H 4 0.2451242 -0.2108941 -0.1322724 1 7.65(30)
H8 H 4 0.280785 -0.2815284 0.03087944 1 7.65(30)
H9 H 4 0.471581 -0.1641959 0.1620738 1 7.65(30)
H10 H 4 0.429162 -0.09087241 0.003177303 1 7.65(30)
H11 H 4 -0.3554603 0.04415503 -0.3624574 1 7.65(30)
H12 H 4 -0.5274708 0.0148206 -0.3064613 1 7.65(30)





loop_
_pd_meas_2theta_corrected
_pd_meas_intensity_total
_pd_calc_intensity_total
4.9749 51 60.1
4.9967 50 60.6
5.0184 68 61.1
5.0401 71 61.5
5.0619 61 62.0
5.0836 73 62.5
5.1053 68 63.0
5.1271 65 63.5
5.1488 58 63.9
5.1705 67 64.4
5.1923 73 64.9
5.2140 58 65.4
5.2357 77 65.8
5.2574 46 66.3
5.2792 68 66.8
5.3009 56 67.2
5.3226 61 67.7
5.3444 66 68.2
5.3661 70 68.6
5.3878 63 69.1
5.4096 74 69.5
5.4313 64 70.0
5.4530 78 70.4
5.4748 59 70.9
5.4965 57 71.4
5.5182 85 71.8
5.5400 68 72.3
5.5617 65 72.7
5.5834 71 73.1
5.6052 65 73.6
5.6269 79 74.0
5.6486 82 74.5
5.6704 68 74.9
5.6921 72 75.3
5.7138 74 75.8
5.7356 69 76.2
5.7573 92 76.6
5.7790 88 77.1
5.8008 100 77.5
5.8225 94 77.9
5.8442 75 78.3
5.8660 101 78.8
5.8877 80 79.2
5.9094 104 79.6
5.9312 69 80.0
5.9529 89 80.4
5.9746 91 80.8
5.9964 93 81.2
6.0181 81 81.6
6.0398 80 82.0
6.0616 90 82.4
6.0833 85 82.8
6.1050 99 83.2
6.1268 86 83.6
6.1485 84 84.0
6.1702 86 84.4
6.1920 95 84.8
6.2137 100 85.2
6.2354 80 85.5
6.2572 87 85.9
6.2789 83 86.3
6.3006 81 86.7
6.3224 89 87.0
6.3441 77 87.4
6.3658 97 87.8
6.3876 91 88.1
6.4093 94 88.5
6.4310 85 88.9
6.4528 96 89.2
6.4745 76 89.6
6.4962 103 89.9
6.5180 84 90.3
6.5397 86 90.6
6.5614 105 91.0
6.5832 104 91.3
6.6049 93 91.6
6.6266 95 92.0
6.6484 87 92.3
6.6701 93 92.6
6.6918 80 93.0
6.7136 87 93.3
6.7353 99 93.6
6.7570 100 93.9
6.7788 100 94.2
6.8005 88 94.6
6.8222 103 94.9
6.8439 99 95.2
6.8657 110 95.5
6.8874 92 95.8
6.9091 81 96.1
6.9309 107 96.4
6.9526 93 96.7
6.9743 113 97.0
6.9961 97 97.3
7.0178 116 97.6
7.0395 101 97.8
7.0613 98 98.1
7.0830 112 98.4
7.1047 122 98.7
7.1265 102 98.9
7.1482 101 99.2
7.1699 106 99.5
7.1917 100 99.8
7.2134 106 100.0
7.2351 89 100.3
7.2569 80 100.5
7.2786 106 100.8
7.3003 105 101.0
7.3221 119 101.3
7.3438 120 101.5
7.3655 105 101.8
7.3873 104 102.0
7.4090 100 102.3
7.4307 91 102.5
7.4525 84 102.7
7.4742 89 103.0
7.4959 94 103.2
7.5177 110 103.4
7.5394 116 103.6
7.5611 124 103.9
7.5829 118 104.1
7.6046 103 104.3
7.6263 119 104.5
7.6481 105 104.7
7.6698 116 104.9
7.6915 109 105.1
7.7133 94 105.3
7.7350 113 105.5
7.7567 110 105.7
7.7785 102 105.9
7.8002 104 106.1
7.8219 101 106.3
7.8437 80 106.5
7.8654 92 106.6
7.8871 104 106.8
7.9089 95 107.0
7.9306 86 107.2
7.9523 101 107.4
7.9741 110 107.5
7.9958 108 107.7
8.0175 107 107.9
8.0393 125 108.0
8.0610 92 108.2
8.0827 114 108.3
8.1045 121 108.5
8.1262 121 108.6
8.1479 125 108.8
8.1697 122 108.9
8.1914 120 109.1
8.2131 109 109.2
8.2349 105 109.4
8.2566 108 109.5
8.2783 108 109.6
8.3001 107 109.8
8.3218 91 109.9
8.3435 108 110.0
8.3653 105 110.2
8.3870 127 110.3
8.4087 98 110.4
8.4304 111 110.5
8.4522 113 110.6
8.4739 118 110.7
8.4956 109 110.9
8.5174 129 111.0
8.5391 102 111.1
8.5608 104 111.2
8.5826 99 111.3
8.6043 114 111.4
8.6260 133 111.5
8.6478 97 111.6
8.6695 99 111.7
8.6912 106 111.8
8.7130 99 111.8
8.7347 114 111.9
8.7564 123 112.0
8.7782 91 112.1
8.7999 112 112.2
8.8216 123 112.3
8.8434 92 112.3
8.8651 111 112.4
8.8868 98 112.5
8.9086 110 112.5
8.9303 134 112.6
8.9520 126 112.7
8.9738 125 112.7
8.9955 143 112.8
9.0172 137 112.9
9.0390 117 112.9
9.0607 119 113.0
9.0824 114 113.0
9.1042 133 113.1
9.1259 124 113.1
9.1476 106 113.2
9.1694 111 113.2
9.1911 105 113.3
9.2128 126 113.4
9.2346 107 113.4
9.2563 93 113.5
9.2780 104 113.5
9.2998 115 113.6
9.3215 123 113.7
9.3432 136 113.7
9.3650 115 113.8
9.3867 113 113.9
9.4084 135 114.0
9.4302 138 114.1
9.4519 135 114.2
9.4736 119 114.4
9.4954 133 114.7
9.5171 115 115.0
9.5388 114 115.0
9.5606 115 115.1
9.5823 91 115.2
9.6040 133 115.2
9.6258 139 115.3
9.6475 101 115.4
9.6692 89 115.5
9.6910 116 115.6
9.7127 123 115.7
9.7344 96 115.8
9.7562 113 115.9
9.7779 123 116.0
9.7996 106 116.1
9.8214 135 116.3
9.8431 127 116.5
9.8648 108 116.7
9.8866 118 116.9
9.9083 113 117.2
9.9300 134 117.7
9.9518 121 117.9
9.9735 121 118.1
9.9952 107 118.3
10.0169 115 118.5
10.0387 115 118.7
10.0604 100 119.0
10.0821 120 119.3
10.1039 111 119.6
10.1256 125 119.9
10.1473 104 120.3
10.1691 119 120.7
10.1908 123 121.2
10.2125 136 121.7
10.2343 126 122.3
10.2560 149 123.0
10.2777 126 123.7
10.2995 117 124.6
10.3212 128 125.5
10.3429 133 126.7
10.3647 137 128.1
10.3864 134 129.9
10.4081 129 132.2
10.4299 135 135.4
10.4516 168 139.7
10.4733 151 145.6
10.4951 144 153.5
10.5168 161 163.6
10.5385 136 175.8
10.5603 179 190.1
10.5820 198 206.3
10.6037 198 224.5
10.6255 217 244.7
10.6472 230 267.0
10.6689 265 291.7
10.6907 279 319.2
10.7124 313 350.0
10.7341 313 384.7
10.7559 365 424.5
10.7776 396 470.7
10.7993 464 525.4
10.8211 557 591.4
10.8428 611 672.4
10.8645 737 771.7
10.8863 862 890.0
10.9080 991 1019.9
10.9297 1094 1142.4
10.9515 1138 1225.9
10.9732 1146 1232.0
10.9949 1088 1137.0
11.0167 946 957.4
11.0384 759 748.5
11.0601 552 558.4
11.0819 419 411.2
11.1036 347 309.8
11.1253 224 245.8
11.1471 184 208.0
11.1688 185 185.2
11.1905 179 170.9
11.2123 137 161.2
11.2340 144 154.2
11.2557 158 148.5
11.2775 152 143.9
11.2992 137 140.1
11.3209 117 137.0
11.3427 138 134.4
11.3644 125 132.2
11.3861 109 130.3
11.4079 121 128.7
11.4296 121 127.3
11.4513 132 126.1
11.4731 141 125.0
11.4948 137 124.1
11.5165 114 123.4
11.5383 118 122.8
11.5600 118 122.2
11.5817 127 121.7
11.6034 114 121.4
11.6252 128 121.1
11.6469 131 121.1
11.6686 122 121.1
11.6904 117 120.9
11.7121 124 120.7
11.7338 123 120.6
11.7556 130 120.5
11.7773 123 120.5
11.7990 114 120.5
11.8208 113 120.6
11.8425 104 120.7
11.8642 125 120.8
11.8860 125 121.1
11.9077 151 121.4
11.9294 127 121.7
11.9512 127 122.1
11.9729 113 122.7
11.9946 114 123.3
12.0164 114 124.0
12.0381 121 124.8
12.0598 136 125.8
12.0816 136 126.9
12.1033 125 128.1
12.1250 142 130.0
12.1468 145 132.3
12.1685 142 135.3
12.1902 146 139.1
12.2120 174 144.1
12.2337 147 150.5
12.2554 177 158.9
12.2772 192 169.9
12.2989 204 184.4
12.3206 203 202.7
12.3424 223 225.3
12.3641 248 252.3
12.3858 243 283.8
12.4076 290 320.1
12.4293 331 361.5
12.4510 384 408.8
12.4728 428 463.1
12.4945 516 525.8
12.5162 598 598.8
12.5380 722 683.4
12.5597 790 780.0
12.5814 910 888.9
12.6032 1072 1009.6
12.6249 1171 1141.6
12.6466 1299 1283.9
12.6684 1416 1428.0
12.6901 1480 1548.6
12.7118 1522 1603.8
12.7336 1477 1549.8
12.7553 1319 1375.8
12.7770 1117 1122.0
12.7988 790 855.8
12.8205 600 627.3
12.8422 463 456.4
12.8640 319 340.9
12.8857 218 268.2
12.9074 201 224.8
12.9292 185 197.9
12.9509 181 180.2
12.9726 164 167.8
12.9944 173 158.4
13.0161 168 150.9
13.0378 130 144.9
13.0596 134 139.9
13.0813 114 135.7
13.1030 126 132.1
13.1248 133 129.1
13.1465 156 126.4
13.1682 130 124.2
13.1900 114 122.1
13.2117 127 120.4
13.2334 136 118.8
13.2551 125 117.4
13.2769 122 116.1
13.2986 139 114.9
13.3203 130 113.9
13.3421 135 113.0
13.3638 113 112.1
13.3855 138 111.3
13.4073 118 110.6
13.4290 127 109.9
13.4507 124 109.2
13.4725 114 108.7
13.4942 97 108.1
13.5159 119 107.6
13.5377 113 107.1
13.5594 118 106.6
13.5811 115 106.2
13.6029 142 105.8
13.6246 110 105.4
13.6463 122 105.0
13.6681 116 104.6
13.6898 120 104.2
13.7115 89 103.9
13.7333 111 103.5
13.7550 98 103.2
13.7767 130 102.8
13.7985 121 102.5
13.8202 100 102.1
13.8419 101 101.8
13.8637 93 101.3
13.8854 103 100.7
13.9071 102 100.5
13.9289 86 100.3
13.9506 91 100.1
13.9723 107 100.0
13.9941 104 99.8
14.0158 96 99.6
14.0375 100 99.4
14.0593 115 99.3
14.0810 92 99.1
14.1027 118 98.9
14.1245 106 98.7
14.1462 106 98.5
14.1679 114 98.3
14.1897 99 98.2
14.2114 123 98.0
14.2331 99 97.7
14.2549 116 97.2
14.2766 104 97.3
14.2983 107 97.4
14.3201 104 97.5
14.3418 111 97.5
14.3635 100 97.4
14.3853 101 97.4
14.4070 95 97.3
14.4287 112 97.3
14.4505 104 97.2
14.4722 111 97.2
14.4939 91 97.2
14.5157 105 97.1
14.5374 107 97.1
14.5591 112 97.1
14.5809 98 97.1
14.6026 119 97.1
14.6243 95 97.1
14.6461 115 97.1
14.6678 116 97.1
14.6895 107 97.2
14.7113 110 97.3
14.7330 95 97.4
14.7547 110 97.6
14.7765 89 97.9
14.7982 110 97.9
14.8199 98 98.0
14.8416 99 98.1
14.8634 90 98.1
14.8851 104 98.2
14.9068 103 98.3
14.9286 84 98.5
14.9503 79 98.6
14.9720 91 98.7
14.9938 95 98.9
15.0155 92 99.1
15.0372 118 99.3
15.0590 84 99.6
15.0807 92 99.8
15.1024 100 100.1
15.1242 89 100.5
15.1459 114 100.9
15.1676 121 101.3
15.1894 101 101.8
15.2111 102 102.4
15.2328 116 103.0
15.2546 106 103.7
15.2763 108 104.5
15.2980 104 105.4
15.3198 115 106.4
15.3415 117 107.5
15.3632 111 108.9
15.3850 127 110.5
15.4067 118 112.4
15.4284 134 114.8
15.4502 130 117.9
15.4719 156 122.0
15.4936 150 127.5
15.5154 160 135.2
15.5371 140 145.7
15.5588 168 159.7
15.5806 165 178.0
15.6023 202 200.7
15.6240 214 228.2
15.6458 261 261.0
15.6675 298 299.7
15.6892 346 345.6
15.7110 362 400.9
15.7327 473 468.1
15.7544 563 550.2
15.7762 686 648.9
15.7979 827 762.4
15.8196 925 881.7
15.8414 976 987.5
15.8631 1057 1050.9
15.8848 923 1043.2
15.9066 915 955.8
15.9283 782 809.9
15.9500 633 642.3
15.9718 483 488.1
15.9935 347 365.9
16.0152 287 278.9
16.0370 229 221.6
16.0587 165 185.8
16.0804 155 164.0
16.1022 117 150.0
16.1239 121 140.5
16.1456 111 133.6
16.1674 119 128.4
16.1891 111 124.3
16.2108 138 121.1
16.2326 113 118.4
16.2543 105 116.3
16.2760 114 114.5
16.2978 97 113.2
16.3195 101 112.1
16.3412 126 111.4
16.3630 115 111.0
16.3847 125 110.9
16.4064 132 111.3
16.4281 111 112.2
16.4499 106 113.9
16.4716 134 116.5
16.4933 111 120.2
16.5151 133 125.4
16.5368 150 132.0
16.5585 156 140.4
16.5803 150 150.7
16.6020 162 163.3
16.6237 166 178.6
16.6455 209 197.3
16.6672 250 220.1
16.6889 223 247.4
16.7107 266 278.9
16.7324 262 312.8
16.7541 304 344.6
16.7759 338 367.8
16.7976 366 375.5
16.8193 340 363.6
16.8411 371 332.9
16.8628 321 290.1
16.8845 290 244.4
16.9063 229 203.2
16.9280 172 170.4
16.9497 161 146.9
16.9715 112 131.3
16.9932 120 121.4
17.0149 124 115.1
17.0367 118 110.9
17.0584 104 108.0
17.0801 114 105.9
17.1019 116 104.1
17.1236 99 103.0
17.1453 97 102.1
17.1671 107 101.3
17.1888 79 100.8
17.2105 94 100.4
17.2323 105 100.0
17.2540 107 99.8
17.2757 103 99.7
17.2975 97 99.7
17.3192 98 99.8
17.3409 124 100.0
17.3627 100 100.4
17.3844 94 100.9
17.4061 101 101.6
17.4279 79 102.5
17.4496 103 103.9
17.4713 111 105.9
17.4931 128 108.8
17.5148 122 113.1
17.5365 132 118.8
17.5583 113 126.1
17.5800 127 135.5
17.6017 131 146.9
17.6235 137 161.0
17.6452 177 178.1
17.6669 226 199.1
17.6887 200 224.7
17.7104 237 255.5
17.7321 279 290.3
17.7539 308 326.1
17.7756 354 357.1
17.7973 373 374.8
17.8191 387 371.2
17.8408 381 344.5
17.8625 308 302.4
17.8843 245 254.5
17.9060 193 210.0
17.9277 182 174.2
17.9495 133 148.3
17.9712 116 131.3
17.9929 114 120.3
18.0146 101 113.4
18.0364 97 109.0
18.0581 105 105.9
18.0798 120 103.8
18.1016 106 102.1
18.1233 121 100.9
18.1450 106 99.8
18.1668 94 99.0
18.1885 88 98.4
18.2102 97 97.8
18.2320 86 97.3
18.2537 84 96.8
18.2754 100 96.5
18.2972 94 96.1
18.3189 111 95.9
18.3406 120 95.6
18.3624 98 95.4
18.3841 102 95.3
18.4058 106 95.1
18.4276 79 95.0
18.4493 92 94.8
18.4710 99 94.8
18.4928 107 94.8
18.5145 85 94.8
18.5362 101 94.8
18.5580 114 94.8
18.5797 118 94.8
18.6014 108 94.9
18.6232 87 95.0
18.6449 88 95.1
18.6666 76 95.2
18.6884 94 95.3
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54.0043 78 77.2
54.0260 75 77.3
54.0478 86 77.2
54.0695 81 76.9
54.0912 96 76.3
54.1130 77 75.6
54.1347 69 74.8
54.1564 83 73.9
54.1782 82 73.2
54.1999 76 72.5
54.2216 68 71.8
54.2434 86 71.1
54.2651 61 70.5
54.2868 74 69.9
54.3086 78 69.3
54.3303 73 68.8
54.3520 80 68.5
54.3738 68 68.3
54.3955 73 68.2
54.4172 71 68.3
54.4390 66 68.6
54.4607 82 69.1
54.4824 70 69.9
54.5042 78 70.9
54.5259 80 72.1
54.5476 68 73.6
54.5694 84 75.2
54.5911 87 76.7
54.6128 77 77.8
54.6346 93 78.3
54.6563 85 78.2
54.6780 82 77.7
54.6998 99 77.2
54.7215 86 76.8
54.7432 108 76.5
54.7649 82 76.2
54.7867 84 75.6
54.8084 88 74.8
54.8301 73 73.8
54.8519 80 72.8
54.8736 83 71.9
54.8953 87 71.1
54.9171 66 70.5
54.9388 63 70.0
54.9605 67 69.7
54.9823 70 69.5
55.0040 78 69.5
55.0257 78 69.6
55.0475 68 69.8
55.0692 73 70.2
55.0909 89 70.8
55.1127 57 71.6
55.1344 86 72.6
55.1561 67 73.8
55.1779 76 75.1
55.1996 90 76.5
55.2213 87 77.8
55.2431 63 78.9
55.2648 85 80.0
55.2865 87 81.3
55.3083 67 82.9
55.3300 75 84.8
55.3517 88 86.6
55.3735 81 88.1
55.3952 98 88.9
55.4169 96 89.0
55.4387 91 88.6
55.4604 89 88.2
55.4821 87 88.2
55.5039 84 88.6
55.5256 85 89.4
55.5473 87 90.3
55.5691 76 90.8
55.5908 101 90.9
55.6125 87 90.3
55.6343 101 89.1
55.6560 63 87.6
55.6777 97 86.2
55.6995 96 85.1
55.7212 85 84.2
55.7429 97 83.3
55.7647 88 82.1
55.7864 93 80.5
55.8081 93 78.6
55.8299 88 76.6
55.8516 85 74.9
55.8733 57 73.4
55.8951 70 72.1
55.9168 66 71.0
55.9385 65 70.0
55.9603 63 69.0
55.9820 65 68.2
56.0037 63 67.5
56.0255 63 66.9
56.0472 55 66.5
56.0689 68 66.1
56.0907 70 65.8
56.1124 66 65.7
56.1341 56 65.5
56.1559 78 65.4
56.1776 52 65.4
56.1993 63 65.4
56.2211 54 65.5
56.2428 84 65.6
56.2645 72 65.9
56.2863 60 66.2
56.3080 64 66.7
56.3297 74 67.4
56.3514 49 68.3
56.3732 69 69.5
56.3949 66 71.0
56.4166 69 72.7
56.4384 69 74.4
56.4601 81 75.9
56.4818 89 76.9
56.5036 83 77.2
56.5253 68 77.0
56.5470 93 76.7
56.5688 82 76.4
56.5905 87 76.5
56.6122 85 76.8
56.6340 92 77.2
56.6557 79 77.4
56.6774 83 77.2
56.6992 82 76.7
56.7209 74 75.7
56.7426 68 74.4
56.7644 75 73.2
56.7861 85 72.1
56.8078 84 71.2
56.8296 75 70.5
56.8513 72 69.9
56.8730 77 69.2
56.8948 93 68.5
56.9165 65 67.7
56.9382 89 67.0
56.9600 85 66.4
56.9817 75 65.9
57.0034 66 65.5
57.0252 74 65.2
57.0469 44 65.0
57.0686 61 64.8
57.0904 98 64.7
57.1121 79 64.7
57.1338 64 64.7
57.1556 80 64.8
57.1773 75 64.9
57.1990 72 65.1
57.2208 57 65.3
57.2425 71 65.6
57.2642 62 66.0
57.2860 44 66.6
57.3077 73 67.2
57.3294 73 68.1
57.3512 57 69.0
57.3729 73 70.1
57.3946 72 71.3
57.4164 81 72.7
57.4381 68 74.3
57.4598 70 76.2
57.4816 64 78.4
57.5033 76 80.8
57.5250 78 83.2
57.5468 72 85.3
57.5685 73 86.8
57.5902 81 87.8
57.6120 92 88.5
57.6337 97 89.1
57.6554 77 89.7
57.6772 88 90.1
57.6989 99 90.4
57.7206 80 90.7
57.7424 88 91.0
57.7641 83 91.2
57.7858 74 91.4
57.8076 84 91.2
57.8293 76 90.5
57.8510 93 89.5
57.8728 71 88.5
57.8945 69 87.6
57.9162 98 86.7
57.9380 75 85.8
57.9597 91 84.8
57.9814 89 83.8
58.0031 92 82.7
58.0249 96 81.9
58.0466 62 81.1
58.0683 71 80.3
58.0901 94 79.6
58.1118 72 78.9
58.1335 69 78.5
58.1553 67 78.5
58.1770 68 78.9
58.1987 75 79.5
58.2205 73 80.2
58.2422 74 81.0
58.2639 68 81.7
58.2857 68 82.4
58.3074 82 83.3
58.3291 65 84.3
58.3509 87 85.5
58.3726 88 86.9
58.3943 73 88.4
58.4161 85 89.8
58.4378 79 91.2
58.4595 79 92.4
58.4813 74 93.4
58.5030 88 94.3
58.5247 101 94.9
58.5465 111 95.2
58.5682 99 95.2
58.5899 102 95.0
58.6117 102 94.5
58.6334 102 93.7
58.6551 94 92.8
58.6769 91 91.6
58.6986 82 90.3
58.7203 86 88.8
58.7421 84 87.3
58.7638 101 85.6
58.7855 96 83.9
58.8073 82 82.1
58.8290 91 80.3
58.8507 85 78.6
58.8725 81 77.0
58.8942 61 75.7
58.9159 83 74.6
58.9377 67 73.6
58.9594 90 72.8
58.9811 83 72.2
59.0029 70 71.7
59.0246 72 71.4
59.0463 69 71.4
59.0681 76 71.6
59.0898 64 72.0
59.1115 75 72.4
59.1333 68 72.6
59.1550 67 72.5
59.1767 57 72.2
59.1985 65 71.7
59.2202 70 71.3
59.2419 81 71.1
59.2637 86 71.0
59.2854 79 70.8
59.3071 80 70.4
59.3289 73 69.9
59.3506 75 69.3
59.3723 60 68.7
59.3941 73 68.3
59.4158 66 68.1
59.4375 69 68.0
59.4593 69 68.2
59.4810 73 68.4
59.5027 67 68.6
59.5245 71 68.7
59.5462 91 68.6
59.5679 68 68.3
59.5896 66 67.8
59.6114 70 67.3
59.6331 67 66.8
59.6548 61 66.5
59.6766 57 66.3
59.6983 58 66.1
59.7200 69 65.9
59.7418 79 65.7
59.7635 74 65.6
59.7852 74 65.6
59.8070 59 65.8
59.8287 90 66.2
59.8504 61 66.7
59.8722 69 67.5
59.8939 75 68.3
59.9156 70 69.1
59.9374 69 69.6
59.9591 78 70.0
59.9808 85 70.2
60.0026 71 70.1
60.0243 76 69.8
60.0460 82 69.4
60.0678 76 68.9
60.0895 77 68.4
60.1112 79 68.0
60.1330 67 67.5
60.1547 76 67.1
60.1764 59 66.6
60.1982 82 66.3
60.2199 57 66.0
60.2416 62 65.8
60.2634 51 65.8
60.2851 54 65.9
60.3068 63 66.1
60.3286 54 66.4
60.3503 53 66.5
60.3720 54 66.5
60.3938 65 66.3
60.4155 79 66.2
60.4372 56 66.1
60.4590 71 66.1
60.4807 70 66.2
60.5024 66 66.4
60.5242 77 66.5
60.5459 61 66.5
60.5676 65 66.4
60.5894 60 66.4
60.6111 68 66.5
60.6328 60 66.8
60.6546 65 67.3
60.6763 70 67.9
60.6980 64 68.5
60.7198 71 68.9
60.7415 64 69.2
60.7632 61 69.5
60.7850 62 69.7
60.8067 74 69.9
60.8284 73 69.9
60.8502 62 69.9
60.8719 73 69.8
60.8936 75 69.6
60.9154 61 69.2
60.9371 76 68.7
60.9588 68 68.3
60.9806 75 67.9
61.0023 71 67.7
61.0240 68 67.6
61.0458 78 67.8
61.0675 81 68.1
61.0892 79 68.5
61.1110 73 69.0
61.1327 70 69.4
61.1544 67 69.7
61.1761 60 69.7
61.1979 72 69.5
61.2196 62 69.2
61.2413 73 68.9
61.2631 74 68.6
61.2848 62 68.4
61.3065 62 68.1
61.3283 60 67.8
61.3500 85 67.5
61.3717 73 67.2
61.3935 68 67.1
61.4152 61 67.2
61.4369 76 67.6
61.4587 66 68.1
61.4804 66 68.8
61.5021 62 69.5
61.5239 90 70.0
61.5456 78 70.1
61.5673 72 69.8
61.5891 79 69.4
61.6108 71 68.9
61.6325 66 68.5
61.6543 66 68.2
61.6760 50 67.9
61.6977 73 67.4
61.7195 86 66.7
61.7412 67 65.9
61.7629 65 65.0
61.7847 61 64.2
61.8064 71 63.4
61.8281 58 62.8
61.8499 58 62.3
61.8716 69 61.8
61.8933 58 61.5
61.9151 59 61.3
61.9368 74 61.2
61.9585 60 61.2
61.9803 57 61.3
62.0020 64 61.3
62.0237 68 61.3
62.0455 57 61.1
62.0672 64 60.9
62.0889 57 60.6
62.1107 51 60.3
62.1324 61 60.1
62.1541 45 60.0
62.1759 38 59.9
62.1976 58 59.7
62.2193 52 59.6
62.2411 49 59.4
62.2628 63 59.3
62.2845 75 59.1
62.3063 52 59.0
62.3280 61 58.8
62.3497 55 58.7
62.3715 54 58.5
62.3932 61 58.4
62.4149 55 58.2
62.4367 66 58.1
62.4584 61 58.1
62.4801 50 58.0
62.5019 48 58.0
62.5236 53 58.0
62.5453 57 57.9
62.5671 61 57.9
62.5888 56 58.0
62.6105 56 58.0
62.6323 67 58.2
62.6540 48 58.4
62.6757 61 58.6
62.6975 70 59.0
62.7192 65 59.5
62.7409 57 60.0
62.7626 55 60.5
62.7844 54 61.0
62.8061 64 61.6
62.8278 62 62.1
62.8496 66 62.5
62.8713 74 62.8
62.8930 60 62.9
62.9148 64 62.8
62.9365 51 62.6
62.9582 78 62.4
62.9800 64 62.2
63.0017 58 62.2
63.0234 52 62.3
63.0452 64 62.6
63.0669 61 62.9
63.0886 75 63.3
63.1104 64 63.7
63.1321 63 64.2
63.1538 58 64.6
63.1756 78 64.9
63.1973 78 65.1
63.2190 77 65.1
63.2408 77 65.0
63.2625 61 64.7
63.2842 80 64.4
63.3060 75 64.1
63.3277 59 63.9
63.3494 60 63.6
63.3712 65 63.3
63.3929 70 63.0
63.4146 66 62.7
63.4364 55 62.3
63.4581 66 62.0
63.4798 51 61.7
63.5016 55 61.5
63.5233 78 61.3
63.5450 62 61.0
63.5668 66 60.7
63.5885 49 60.5
63.6102 60 60.3
63.6320 62 60.3
63.6537 61 60.5
63.6754 55 60.7
63.6972 56 61.0
63.7189 54 61.4
63.7406 57 61.7
63.7624 69 61.9
63.7841 56 62.2
63.8058 66 62.4
63.8276 66 62.7
63.8493 52 62.9
63.8710 61 63.1
63.8928 94 63.3
63.9145 64 63.3
63.9362 71 63.2
63.9580 70 63.0
63.9797 86 62.7
64.0014 63 62.4
64.0232 74 62.1
64.0449 67 61.9
64.0666 85 61.9
64.0884 67 61.9
64.1101 63 62.1
64.1318 82 62.3
64.1536 68 62.6
64.1753 65 62.9
64.1970 87 63.1
64.2188 72 63.2
64.2405 73 63.1
64.2622 72 63.1
64.2840 77 63.1
64.3057 60 63.2
64.3274 64 63.4
64.3491 62 63.8
64.3709 70 64.3
64.3926 73 64.6
64.4143 59 64.8
64.4361 71 64.7
64.4578 66 64.4
64.4795 69 64.0
64.5013 63 63.5
64.5230 69 63.0
64.5447 74 62.4
64.5665 59 61.9
64.5882 96 61.3
64.6099 87 60.7
64.6317 61 60.1
64.6534 49 59.5
64.6751 62 58.9
64.6969 56 58.3
64.7186 57 57.8
64.7403 51 57.3
64.7621 51 56.8
64.7838 64 56.3
64.8055 63 55.9
64.8273 41 55.6
64.8490 54 55.4
64.8707 45 55.1
64.8925 61 55.0
64.9142 50 54.9
64.9359 52 54.7
64.9577 58 54.7
64.9794 66 54.6
65.0011 49 54.5
65.0229 65 54.5
65.0446 60 54.4
65.0663 62 54.4
65.0881 56 54.4
65.1098 60 54.4
65.1315 57 54.4
65.1533 53 54.4
65.1750 51 54.4
65.1967 52 54.4
65.2185 69 54.4
65.2402 60 54.4
65.2619 52 54.4
65.2837 50 54.5
65.3054 59 54.5
65.3271 63 54.6
65.3489 67 54.7
65.3706 62 54.8
65.3923 56 54.9
65.4141 81 55.1
65.4358 62 55.3
65.4575 47 55.6
65.4793 59 56.0
65.5010 63 56.4
65.5227 69 56.9
65.5445 71 57.5
65.5662 68 58.1
65.5879 70 58.6
65.6097 79 59.1
65.6314 65 59.6
65.6531 69 59.9
65.6749 63 60.2
65.6966 60 60.6
65.7183 76 61.2
65.7401 84 62.0
65.7618 73 62.9
65.7835 64 64.0
65.8053 50 65.1
65.8270 52 66.4
65.8487 76 67.8
65.8705 70 69.3
65.8922 72 71.0
65.9139 77 73.0
65.9356 51 75.3
65.9574 60 78.0
65.9791 68 81.0
66.0008 66 84.3
66.0226 82 87.8
66.0443 81 91.4
66.0660 81 95.2
66.0878 86 99.0
66.1095 73 102.8
66.1312 109 106.6
66.1530 108 110.3
66.1747 96 113.9
66.1964 108 117.2
66.2182 113 120.2
66.2399 106 122.7
66.2616 104 124.7
66.2834 122 126.2
66.3051 127 127.0
66.3268 93 127.1
66.3486 121 126.6
66.3703 113 125.5
66.3920 103 123.9
66.4138 119 121.9
66.4355 118 119.4
66.4572 116 116.6
66.4790 105 113.5
66.5007 106 110.2
66.5224 98 106.7
66.5442 103 103.1
66.5659 96 99.5
66.5876 89 95.8
66.6094 83 92.2
66.6311 69 88.7
66.6528 90 85.3
66.6746 80 82.1
66.6963 74 79.1
66.7180 68 76.3
66.7398 87 73.7
66.7615 70 71.4
66.7832 70 69.3
66.8050 73 67.4
66.8267 65 65.9
66.8484 72 64.6
66.8702 84 63.5
66.8919 64 62.7
66.9136 67 62.1
66.9354 68 61.7
66.9571 72 61.6
66.9788 51 61.7
67.0006 59 61.9
67.0223 55 62.2
67.0440 64 62.4
67.0658 75 62.5
67.0875 58 62.6
67.1092 57 62.6
67.1310 57 62.5
67.1527 59 62.4
67.1744 72 62.2
67.1962 63 62.0
67.2179 71 61.8
67.2396 65 61.5
67.2614 64 61.4
67.2831 58 61.4
67.3048 65 61.5
67.3266 80 61.7
67.3483 75 62.0
67.3700 53 62.2
67.3918 62 62.5
67.4135 56 62.6
67.4352 67 62.7
67.4570 53 62.6
67.4787 44 62.3
67.5004 61 61.8
67.5222 58 61.3
67.5439 67 60.8
67.5656 57 60.5
67.5873 51 60.2
67.6091 65 60.1
67.6308 63 60.0
67.6525 54 60.0
67.6743 49 60.0
67.6960 60 59.9
67.7177 53 59.6
67.7395 66 59.3
67.7612 52 58.8
67.7829 59 58.4
67.8047 66 57.9
67.8264 48 57.6
67.8481 46 57.3
67.8699 54 57.0
67.8916 50 56.8
67.9133 68 56.6
67.9351 61 56.4
67.9568 62 56.1
67.9785 44 55.9
68.0003 54 55.8
68.0220 59 55.7
68.0437 52 55.7
68.0655 45 55.7
68.0872 53 55.8
68.1089 61 55.8
68.1307 58 55.8
68.1524 52 55.8
68.1741 53 55.7
68.1959 52 55.6
68.2176 61 55.5
68.2393 60 55.4
68.2611 60 55.4
68.2828 60 55.4
68.3045 63 55.5
68.3263 54 55.5
68.3480 55 55.6
68.3697 64 55.7
68.3915 54 55.8
68.4132 71 56.0
68.4349 67 56.1
68.4567 70 56.3
68.4784 77 56.4
68.5001 51 56.4
68.5219 69 56.3
68.5436 66 56.0
68.5653 61 55.7
68.5871 70 55.4
68.6088 54 55.2
68.6305 50 55.1
68.6523 61 55.0
68.6740 58 54.8
68.6957 61 54.7
68.7175 51 54.5
68.7392 57 54.2
68.7609 53 54.0
68.7827 69 53.7
68.8044 58 53.4
68.8261 54 53.2
68.8479 55 53.0
68.8696 52 52.9
68.8913 57 52.8
68.9131 77 52.7
68.9348 59 52.6
68.9565 51 52.6
68.9783 68 52.5
69.0000 44 52.5
69.0217 42 52.4
69.0435 63 52.4
69.0652 45 52.3
69.0869 47 52.3
69.1087 59 52.3
69.1304 52 52.3
69.1521 63 52.2
69.1738 47 52.2
69.1956 36 52.2
69.2173 52 52.2
69.2390 38 52.3
69.2608 67 52.3
69.2825 71 52.3
69.3042 55 52.2
69.3260 68 52.2
69.3477 48 52.2
69.3694 47 52.2
69.3912 62 52.2
69.4129 59 52.1
69.4346 54 52.1
69.4564 59 52.1
69.4781 42 52.1
69.4998 51 52.1
69.5216 59 52.1
69.5433 65 52.1
69.5650 50 52.1
69.5868 58 52.1
69.6085 41 52.1
69.6302 41 52.1
69.6520 51 52.1
69.6737 42 52.1
69.6954 45 52.1
69.7172 44 52.1
69.7389 64 52.1
69.7606 60 52.1
69.7824 51 52.2
69.8041 55 52.2
69.8258 44 52.2
69.8476 45 52.3
69.8693 49 52.3
69.8910 62 52.4
69.9128 55 52.5
69.9345 56 52.5
69.9562 55 52.6


# start Validation Reply Form
_vrf_GEOM001_1                   
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: Geometry can be calculated from atomic coordinates
;
_vrf_GEOM002_1                   
;
PROBLEM: _geom_bond_atom_site_label_2 is missing
RESPONSE: Geometry can be calculated from atomic coordinates
;
_vrf_GEOM003_1                   
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: Geometry can be calculated from atomic coordinates
;
_vrf_GEOM006_1                   
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: Geometry can be calculated from atomic coordinates
;
_vrf_GEOM007_1                   
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: Geometry can be calculated from atomic coordinates
;
_vrf_GEOM008_1                   
;
PROBLEM: _geom_angle is missing
RESPONSE: Geometry can be calculated from atomic coordinates
;
