#------------------------------------------------------------------------------
#$Date: 2024-12-07 04:41:45 +0200 (Sat, 07 Dec 2024) $
#$Revision: 296734 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/27/2312723.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312723
loop_
_publ_author_name
'Vypritskaia, Angelina'
'Zou, Xiaodong'
'Yang, Taimin'
'Waterman, David Geoffrey'
_publ_section_title
;
How to use DIALS to process chemical crystallography 3D ED rotation data
from pixel array detectors.
;
_journal_coeditor_code YP3238
_journal_issue 1
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi 10.1107/S2053229624011148
_journal_volume 81
_journal_year 2025
_chemical_formula_sum 'Al8 H16 Na8 O48 Si12'
_chemical_formula_weight 1520.89
_chemical_name_common natrolite
_space_group_crystal_system orthorhombic
_space_group_IT_number 43
_space_group_name_Hall 'F 2 -2d'
_space_group_name_H-M_alt 'F d d 2'
_atom_sites_solution_hydrogens mixed
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 18.634(8)
_cell_length_b 18.788(4)
_cell_length_c 6.8361(15)
_cell_measurement_reflns_used 2469
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 1.179
_cell_measurement_theta_min 0.109
_cell_volume 2393.3(13)
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type 'JEOL JEM-2100 TEM'
_diffrn_measurement_method '3D ED'
_diffrn_radiation_type electrons
_diffrn_radiation_wavelength 0.0251
_diffrn_reflns_av_R_equivalents 0.1738
_diffrn_reflns_av_unetI/netI 0.1248
_diffrn_reflns_limit_h_max 25
_diffrn_reflns_limit_h_min -27
_diffrn_reflns_limit_k_max 30
_diffrn_reflns_limit_k_min -25
_diffrn_reflns_limit_l_max 11
_diffrn_reflns_limit_l_min -10
_diffrn_reflns_number 9890
_diffrn_reflns_theta_full 0.863
_diffrn_reflns_theta_max 1.179
_diffrn_reflns_theta_min 0.109
_diffrn_source LaB6
_exptl_absorpt_coefficient_mu 0.000
_exptl_crystal_colour white
_exptl_crystal_density_diffrn 2.111
_exptl_crystal_description powder
_exptl_crystal_F_000 517
_refine_diff_density_max 0.315
_refine_diff_density_min -0.246
_refine_ls_abs_structure_details
;
All f" are zero, so absolute structure could not be determined
;
_refine_ls_extinction_coef 336E1(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2019/2 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref 1.170
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 93
_refine_ls_number_reflns 2469
_refine_ls_number_restraints 2
_refine_ls_restrained_S_all 1.170
_refine_ls_R_factor_all 0.1586
_refine_ls_R_factor_gt 0.1387
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1888P)^2^+2.0409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.3572
_refine_ls_wR_factor_ref 0.3791
_reflns_number_gt 1948
_reflns_number_total 2469
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file yp3238.cif
_cod_data_source_block natrolite
_cod_database_code 2312723
_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.
;
_shelx_hkl_file
;
9 -13 -5 309.15 115.48
19 -3 1 -2.74 353.99
-23 5 -1 10.76 300.93
9 -13 -5 281.57 109.48
-14 0 -2 2394.23 327.12
7 9 5 1998.89 346.71
-24 12 2 102.76 102.38
9 13 7 1118.43 314.37
-11 19 7 153.97 99.53
17 -11 -3 24.96 71.32
-8 -6 -4 792.88 245.37
-11 -3 -3 538.36 251.17
11 -1 1 1835.03 265.57
-20 2 -2 997.25 245.03
8 2 2 1489.74 269.46
-26 4 -2 276.90 168.38
-18 10 2 457.11 154.34
4 12 6 233.21 178.75
6 16 8 22.99 127.88
-8 -10 -6 172.80 181.05
-11 -7 -5 269.52 230.45
-14 -4 -4 53.00 227.24
14 -4 0 1204.15 243.44
-17 -1 -3 91.91 224.51
-26 0 -4 12.53 141.45
-23 1 -3 320.95 202.88
5 5 3 2638.00 291.61
18 8 6 251.56 196.37
15 11 7 191.87 191.08
-5 17 7 237.43 120.71
-14 -8 -6 325.79 210.19
-20 -6 -6 289.76 195.80
-17 -5 -5 16.83 193.73
-23 -3 -5 269.64 187.38
-20 -2 -4 53.92 208.82
19 1 3 163.27 202.38
16 4 4 152.99 217.21
13 7 5 195.20 215.95
2 8 4 4232.06 308.55
12 14 8 31.89 146.87
1 15 7 148.38 164.74
17 -7 -1 157.23 168.92
-21 9 1 46.89 142.49
10 10 6 494.10 213.04
-15 7 1 945.25 213.53
-24 8 0 480.53 180.74
-7 13 5 456.87 104.93
7 13 7 54.50 163.06
6 -10 -4 249.31 101.51
17 -3 1 59.89 205.03
14 0 2 3434.60 342.01
11 3 3 535.26 258.82
19 5 5 94.86 173.30
-18 6 0 1147.45 227.60
8 6 4 727.32 253.43
16 8 6 178.84 181.61
-1 11 5 396.31 192.22
-22 16 4 126.01 75.19
-24 -4 -6 159.36 150.66
-27 -1 -5 211.66 142.34
-24 0 -4 255.53 175.84
-24 4 -2 228.51 177.18
-21 5 -1 205.19 188.40
5 9 5 455.69 226.43
13 11 7 94.81 166.05
-25 15 3 156.91 94.14
4 16 8 39.57 138.58
3 -11 -5 402.75 156.72
-18 -6 -6 533.05 216.35
-21 -3 -5 535.19 213.11
-21 1 -3 150.22 183.44
17 1 3 53.21 212.35
-18 2 -2 1158.89 272.47
-15 3 -1 804.31 260.18
-12 4 0 4088.94 303.37
19 9 7 54.71 134.19
10 14 8 72.19 150.71
-6 -10 -6 69.42 186.69
-12 -8 -6 304.97 206.14
-15 -5 -5 117.63 202.37
-18 -2 -4 370.33 222.11
-15 -1 -3 234.24 241.77
14 4 4 42.37 185.43
11 7 5 431.40 217.61
2 12 6 409.83 187.08
16 12 8 73.46 135.42
-3 -9 -5 1245.80 249.55
0 -8 -4 2367.21 238.04
-9 -7 -5 540.44 236.09
3 -7 -3 1538.71 150.66
-6 -6 -4 3297.47 321.80
-12 -4 -4 314.96 248.32
-9 -3 -3 1076.08 260.75
-12 0 -2 506.24 243.29
-9 1 -1 879.59 240.08
-6 2 0 2024.02 221.21
8 10 6 261.39 185.21
-4 14 6 714.43 143.55
-3 -5 -3 2945.32 278.51
-6 -2 -2 3874.41 309.43
20 2 4 28.26 161.90
17 5 5 40.76 164.46
14 8 6 354.14 189.57
-25 11 1 231.62 123.39
5 13 7 191.15 160.45
-22 -4 -6 93.79 149.67
0 -4 -2 857.87 169.54
-25 -1 -5 101.27 133.67
-3 -1 -1 3220.52 253.64
-25 3 -3 88.35 146.33
20 6 6 67.82 144.44
-25 7 -1 158.61 140.07
11 11 7 144.06 160.49
-22 12 2 194.04 109.96
-1 15 7 303.49 150.83
6 -2 0 1381.12 204.99
-22 0 -4 50.72 154.29
3 1 1 3266.34 250.26
17 9 7 309.96 160.38
14 12 8 21.61 132.97
-19 13 3 170.13 87.21
8 14 8 30.86 127.18
-10 16 6 112.24 65.96
2 16 8 115.03 132.84
-16 -6 -6 140.06 181.47
-19 -3 -5 167.57 180.30
9 -1 1 1265.85 237.85
6 2 2 3074.41 281.53
-22 4 -2 140.12 165.07
-22 8 0 82.75 131.37
-7 17 7 84.28 81.42
9 -5 -1 1597.29 153.20
12 -4 0 3530.74 264.93
15 -3 1 663.24 219.00
12 0 2 300.03 251.28
-19 1 -3 175.27 185.60
15 1 3 324.66 232.15
9 3 3 669.18 237.44
12 4 4 381.69 235.91
3 5 3 3774.48 281.77
-19 9 1 312.23 125.01
-16 14 4 348.19 68.56
-4 18 8 61.19 87.49
-10 -8 -6 206.31 179.14
15 -7 -1 551.93 144.12
18 -6 0 1169.48 191.50
-13 -5 -5 1464.48 257.27
-16 -2 -4 96.87 195.80
18 2 4 319.65 191.79
0 4 2 270.89 136.80
-19 5 -1 92.76 170.89
15 5 5 35.14 171.91
6 6 4 2158.12 276.34
9 7 5 402.61 211.86
-26 2 -4 35.45 115.97
-16 2 -2 123.55 170.77
18 6 6 416.47 155.28
12 8 6 359.52 162.58
3 9 5 1175.41 188.59
15 9 7 26.85 122.59
6 10 6 293.36 157.22
-4 -10 -6 136.17 133.71
12 -8 -2 473.50 108.96
-20 -4 -6 173.34 147.28
-23 -1 -5 178.36 150.95
-13 -1 -3 610.25 203.75
-26 6 -2 89.96 117.32
-16 6 0 104.39 153.69
0 8 4 2081.64 194.83
18 10 8 -0.01 90.80
9 11 7 76.75 138.78
12 12 8 0.00 108.56
18 -10 -2 307.59 104.96
-7 -7 -5 0.00 175.71
-16 10 2 205.97 103.18
6 14 8 129.05 121.82
-20 0 -4 1026.88 202.13
-23 7 -1 134.98 117.16
0 12 6 37.08 115.81
-14 -6 -6 47.47 139.77
-17 -3 -5 96.92 154.06
-24 -2 -6 91.06 109.64
-13 3 -1 1730.30 221.57
-23 11 1 77.62 92.55
0 16 8 96.98 97.21
-1 -9 -5 632.00 160.61
-10 0 -2 5453.09 345.63
16 2 4 61.81 174.37
19 3 5 69.07 148.11
-20 4 -2 1333.48 222.25
16 6 6 94.34 154.98
19 7 7 57.28 119.52
-23 15 3 39.75 63.16
-13 19 7 36.57 44.48
15 -11 -3 325.57 79.10
-7 -3 -3 2643.71 266.44
19 -1 3 191.34 186.04
-17 1 -3 617.61 218.26
-24 2 -4 131.32 133.92
13 5 5 1625.31 250.48
-13 7 1 605.49 143.92
13 9 7 231.21 163.25
16 10 8 151.91 136.20
-3 15 7 90.34 96.62
-8 -8 -6 578.15 185.88
-11 -5 -5 73.72 180.26
19 -5 1 94.15 137.15
-18 -4 -6 137.19 158.15
-14 -2 -4 210.58 204.23
-21 -1 -5 17.73 143.64
13 1 3 442.61 227.39
10 4 4 5027.08 359.49
-20 8 0 69.32 137.17
10 8 6 101.55 178.55
10 12 8 169.49 141.66
-24 6 -2 198.56 145.41
7 7 5 56.11 174.28
7 11 7 123.64 150.85
13 -3 1 1397.30 233.72
10 0 2 4777.05 325.99
-25 1 -5 84.09 114.29
7 3 3 2714.73 281.06
-17 5 -1 678.31 209.07
4 10 6 103.36 150.02
-6 14 6 97.35 92.55
4 14 8 33.17 111.93
-6 18 8 48.61 76.00
5 -11 -5 61.16 99.98
16 -6 0 243.02 174.61
-19 -5 -7 19.78 117.02
-22 -2 -6 190.69 141.22
-21 3 -3 619.89 196.23
-10 4 0 7388.83 337.21
17 7 7 27.77 126.41
-20 12 2 243.53 104.88
-2 -10 -6 238.69 160.54
-12 -6 -6 409.77 182.08
-15 -3 -5 231.88 181.09
-18 0 -4 41.29 173.20
-14 2 -2 310.40 203.01
17 3 5 96.17 159.76
4 6 4 1657.84 227.14
14 6 6 64.00 154.03
-6 10 4 306.36 83.57
14 10 8 428.01 158.91
2 -8 -4 3240.08 207.08
-5 -7 -5 1157.62 200.64
-8 -4 -4 1491.57 235.50
-23 -3 -7 56.23 106.37
-11 -1 -3 467.46 216.23
-7 1 -1 4451.98 282.20
-25 5 -3 99.29 115.99
11 9 7 193.79 155.10
-13 11 3 595.12 78.39
1 13 7 114.04 133.49
18 -14 -4 186.80 53.98
17 -1 3 32.78 160.56
-22 2 -4 173.05 142.37
14 2 4 305.06 203.12
-21 7 -1 1368.05 203.81
1 9 5 374.73 170.57
8 12 8 41.40 122.78
-24 14 2 139.21 84.75
-20 16 4 117.69 60.97
-1 -5 -3 2158.06 208.00
-16 -4 -6 505.75 178.71
-19 -1 -5 44.43 141.44
11 5 5 106.50 192.84
18 8 8 62.42 109.42
-17 9 1 438.51 137.33
7 -1 1 3725.94 252.79
-26 4 -4 43.63 99.89
-18 4 -2 611.85 201.61
8 8 6 1010.82 208.14
-25 9 -1 40.95 106.83
-9 17 7 71.93 63.02
-6 -8 -6 202.38 159.97
-17 -5 -7 122.56 128.00
-20 -2 -6 218.95 145.88
-23 1 -5 94.57 127.58
-15 1 -3 327.49 193.08
4 2 2 3506.87 245.45
18 4 6 86.66 134.08
15 7 7 64.55 132.84
5 11 7 159.34 148.36
13 -7 -1 330.55 137.78
-9 -5 -5 156.52 172.24
17 -5 1 509.30 189.12
-12 -2 -4 683.25 210.92
-24 0 -6 14.18 92.51
11 1 3 724.75 216.17
8 4 4 1273.03 222.60
-22 6 -2 181.65 138.82
-14 6 0 4884.69 287.46
12 10 8 8.73 115.16
-21 11 1 66.12 100.13
-21 -3 -7 103.62 111.98
18 0 4 248.86 163.91
-19 3 -3 138.99 147.17
15 3 5 159.12 163.50
1 5 3 2084.44 201.15
2 14 8 128.62 116.52
-16 0 -4 941.58 203.14
-11 3 -1 1293.30 180.37
19 5 7 -16.45 110.59
12 6 6 783.68 190.19
5 7 5 855.59 202.49
-25 13 1 18.16 66.53
16 -10 -2 224.65 87.77
1 -9 -5 562.04 124.87
-10 -6 -6 234.19 135.71
-13 -3 -5 608.76 167.78
-23 5 -3 145.78 113.59
-18 8 0 29.95 106.21
16 8 8 22.48 96.41
9 9 7 146.01 133.32
-5 15 7 30.56 72.40
-8 0 -2 178.26 151.72
-20 2 -4 90.11 117.56
2 10 6 69.59 108.20
13 11 9 16.46 100.43
6 12 8 7.77 112.25
-17 13 3 42.56 61.58
-9 13 5 146.11 51.17
-15 5 -1 91.20 130.74
-2 8 4 2950.74 177.75
-15 -5 -7 257.41 136.99
-18 -2 -6 87.01 116.72
-21 1 -5 12.91 101.86
-25 3 -5 -1.87 76.03
9 5 5 282.07 153.17
13 7 7 35.80 113.22
-1 13 7 102.32 95.26
-21 15 3 87.74 57.23
0 -10 -6 2019.40 178.27
11 -3 1 1305.27 177.52
-22 0 -6 48.06 93.56
8 0 2 116.26 150.89
-12 2 -2 837.96 167.78
-19 7 -1 90.37 121.86
6 8 6 93.99 117.33
10 10 8 248.76 127.08
-8 18 8 5.66 54.61
-3 -7 -5 1038.11 186.15
14 -6 0 5264.25 272.15
-19 -3 -7 15.22 107.18
-23 -1 -7 99.95 94.93
-9 -1 -3 1377.81 210.18
5 3 3 4162.60 267.26
17 5 7 216.79 133.66
-23 9 -1 203.56 104.23
-6 -4 -4 2910.07 244.24
16 0 4 298.26 169.87
13 3 5 654.89 189.00
-16 4 -2 1191.81 201.90
14 8 8 67.24 116.75
3 11 7 65.48 122.03
-4 16 8 65.90 71.71
17 -9 -1 243.86 116.25
-13 1 -3 765.05 203.69
-20 6 -2 615.74 166.84
2 6 4 971.89 180.02
10 6 6 137.01 147.31
-24 8 -2 456.42 128.82
-5 11 5 51.25 79.73
11 11 9 72.84 103.43
11 -13 -5 298.93 30.14
-7 -5 -5 700.26 187.55
-10 -2 -4 337.41 182.54
-17 3 -3 468.95 174.43
18 6 8 117.14 106.16
7 9 7 172.83 141.71
-14 10 2 1777.13 130.52
0 14 8 61.37 101.34
-14 0 -4 32.74 160.55
9 1 3 1086.12 204.05
17 1 5 328.37 155.46
14 4 6 1000.10 189.05
-21 5 -3 100.28 129.42
-25 7 -3 184.98 120.03
15 9 9 55.27 99.85
-18 12 2 130.89 87.45
-22 14 2 114.81 75.01
-8 -6 -6 203.68 161.16
15 -5 1 543.52 179.79
-11 -3 -5 128.15 161.29
-15 -1 -5 165.22 153.74
-18 2 -4 139.03 141.88
-22 4 -4 516.99 149.21
6 4 4 2539.79 242.37
11 7 7 194.94 140.54
-1 9 5 574.61 144.55
4 12 8 881.60 166.14
18 -8 0 22.39 115.01
-13 -5 -7 616.57 163.53
-12 -4 -6 360.60 158.36
-16 -2 -6 79.29 130.78
-20 0 -6 2.96 113.98
-19 1 -5 60.24 128.42
-24 2 -6 74.10 89.75
-23 3 -5 192.76 116.04
8 10 8 37.41 117.48
-17 -3 -7 41.16 112.61
-21 -1 -7 69.60 100.93
18 2 6 63.08 122.58
15 5 7 335.21 144.47
3 7 5 1310.46 191.13
-23 13 1 74.33 79.02
16 -4 2 1292.40 183.21
13 -1 3 671.15 197.98
10 2 4 267.65 184.06
12 8 8 20.51 111.22
-19 11 1 503.24 118.19
5 13 9 41.77 94.60
-8 14 6 245.51 72.82
19 3 7 -0.44 98.73
7 5 5 604.74 181.50
16 6 8 14.39 98.38
-11 7 1 797.57 127.91
-15 9 1 277.01 121.42
9 11 9 39.85 97.26
-24 12 0 241.88 100.43
-4 12 6 548.81 107.94
-12 16 6 74.84 36.55
17 -3 3 551.81 168.38
14 0 4 64.54 157.58
13 9 9 131.50 110.22
0 10 6 1881.00 187.29
11 3 5 87.40 155.97
-16 8 0 182.49 116.45
4 8 6 182.54 144.15
-21 9 -1 87.23 100.91
18 -2 4 126.70 130.79
15 1 5 142.12 143.06
-12 6 0 1128.28 168.86
8 6 6 198.53 146.20
-23 7 -3 341.23 130.24
-22 8 -2 89.88 108.71
8 -10 -4 308.87 49.54
-23 1 -7 51.35 86.92
12 4 6 366.16 153.09
-25 5 -5 -5.28 83.80
-24 6 -4 20.27 88.74
-18 6 -2 318.64 156.15
-17 7 -1 156.82 143.57
5 9 7 198.88 129.43
1 11 7 359.78 128.19
7 -11 -5 289.22 67.67
-19 -1 -7 88.02 112.66
-18 0 -6 193.01 136.66
-22 2 -6 80.64 102.11
16 2 6 138.39 125.09
-21 3 -5 351.70 136.70
-20 4 -4 337.94 139.93
-8 4 0 1293.82 137.72
-19 5 -3 501.51 164.84
-13 5 -1 2183.41 213.43
9 7 7 246.14 133.51
-7 15 7 59.60 59.78
-11 -5 -7 68.20 124.85
-15 -3 -7 146.64 113.81
-14 -2 -6 134.19 123.65
-17 1 -5 192.88 126.49
-16 2 -4 430.62 144.46
-4 2 0 4346.36 169.89
-15 3 -3 392.76 147.19
-9 3 -1 758.12 149.01
-14 4 -2 1824.57 201.55
13 5 7 549.54 136.16
6 10 8 53.57 95.51
2 12 8 71.29 90.19
2 -10 -6 111.57 88.48
-2 -8 -6 292.54 113.88
-6 -6 -6 149.20 129.78
-10 -4 -6 613.44 147.12
-9 -3 -5 248.86 146.17
-13 -1 -5 264.76 140.86
-12 0 -4 1019.53 177.44
-11 1 -3 936.03 167.79
-10 2 -2 443.92 143.78
17 3 7 21.12 88.73
14 6 8 50.84 93.26
10 8 8 46.33 103.82
-22 18 4 40.04 35.72
7 -5 -1 223.64 79.72
7 11 9 0.00 81.09
3 13 9 24.56 75.10
4 -8 -4 790.28 93.67
15 7 9 31.19 85.03
5 -7 -3 1054.27 71.91
1 -5 -3 2175.07 137.76
8 -4 0 1108.29 137.48
-24 16 2 23.96 47.84
10 -8 -2 882.11 79.81
12 -6 0 1234.50 137.86
-24 4 -6 94.05 84.00
-10 18 8 14.62 41.51
15 -9 -1 820.14 116.34
16 -8 0 656.66 142.68
17 -7 1 449.69 159.68
18 -6 2 276.68 137.14
2 -4 -2 2276.66 108.73
14 -4 2 1327.24 191.19
15 -3 3 1123.85 194.26
11 -1 3 579.36 178.66
12 0 4 988.67 194.62
-21 1 -7 57.88 87.93
2 2 2 2797.84 179.68
8 2 4 2163.77 218.56
-23 5 -5 84.49 88.81
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0 14 2 2170.96 98.90
3 23 1 46.64 52.06
5 -9 -5 1043.61 109.41
7 3 -5 571.02 149.89
-12 0 10 19.45 87.53
-8 10 8 202.50 82.88
-7 -5 5 646.06 164.47
-7 9 7 233.79 83.06
-6 8 6 254.10 88.32
4 8 -2 3742.59 230.14
7 17 -3 798.69 148.70
10 12 -6 64.39 94.68
-9 11 9 64.79 71.50
-6 -6 4 3095.89 229.53
-5 7 5 520.71 103.59
1 25 3 139.91 43.13
6 18 -2 527.24 119.99
9 13 -5 249.58 112.79
11 9 -7 242.75 99.66
-5 -7 3 1292.16 158.65
-2 -12 0 638.29 95.97
0 -16 -2 45.14 46.93
6 4 -4 2269.26 192.18
8 0 -6 481.95 115.80
13 19 -7 90.01 63.28
-11 1 9 3.21 84.39
0 26 4 37.06 16.07
5 19 -1 5.55 71.25
-8 -2 6 311.23 119.74
-4 -8 2 2582.78 188.20
3 9 -1 106.06 100.98
-13 -9 9 32.40 73.87
-9 -15 5 195.46 104.25
-7 -3 5 690.17 146.50
-3 5 3 3177.94 157.59
-1 27 5 32.09 14.34
4 -8 -4 845.70 93.13
5 5 -3 2206.89 181.94
7 1 -5 956.21 143.09
7 15 -3 348.16 115.82
11 7 -7 194.41 105.15
11 21 -5 48.51 66.38
13 17 -7 36.74 65.27
-12 -10 8 117.39 96.64
-11 -11 7 309.15 125.75
-8 -16 4 256.39 120.63
-8 12 8 47.33 63.02
-6 -4 4 2239.14 208.00
9 11 -5 211.21 118.00
10 22 -4 68.13 69.05
12 18 -6 85.16 74.30
-11 3 9 81.91 99.34
-10 -12 6 82.55 105.21
-10 2 8 415.94 126.82
-7 11 7 195.36 86.34
8 -2 -6 137.36 92.24
-13 -7 9 70.45 97.01
-9 -13 5 215.25 122.06
-9 1 7 113.36 102.20
-3 -9 1 342.86 134.11
-1 -13 -1 746.84 86.81
2 -4 -2 2590.80 120.40
2 10 0 4259.90 203.62
6 16 -2 833.52 158.62
8 12 -4 329.64 139.50
9 23 -3 271.58 97.21
10 8 -6 96.50 103.06
11 19 -5 90.87 83.40
13 15 -7 67.64 89.39
-12 -8 8 84.59 100.52
-8 0 6 286.90 128.65
-6 10 6 113.06 82.22
-5 -5 3 2137.92 197.13
5 -11 -5 65.07 69.24
6 2 -4 710.24 143.72
-11 -9 7 141.62 104.80
-8 -14 4 176.73 124.83
-6 -18 2 393.60 132.38
4 6 -2 489.29 143.40
5 17 -1 479.12 128.56
8 24 -2 611.25 128.07
9 9 -5 150.48 126.98
10 20 -4 89.29 88.32
12 16 -6 121.64 99.61
-13 -5 9 96.33 109.47
-11 5 9 46.59 91.48
-10 -10 6 586.54 153.94
-7 -1 5 473.76 146.42
7 -1 -5 702.85 135.87
7 13 -3 904.34 168.34
-12 -6 8 326.03 135.70
-10 4 8 958.25 166.69
-9 -11 5 400.63 146.80
-5 9 5 728.10 116.32
-5 21 7 117.73 45.88
2 22 2 181.07 64.39
7 25 -1 137.50 78.13
10 6 -6 142.77 122.33
11 17 -5 311.95 117.02
13 13 -7 98.16 101.66
-11 -7 7 153.25 121.35
-9 3 7 87.38 98.80
-6 -2 4 561.42 144.25
-5 -19 1 39.94 93.73
8 -4 -6 352.60 119.17
9 21 -3 63.64 75.91
-13 -3 9 52.63 112.58
-8 -12 4 212.80 140.90
-8 14 8 11.76 61.89
-2 -10 0 4821.18 216.25
-2 4 2 2101.32 119.72
4 18 0 646.85 123.73
5 3 -3 3775.29 234.15
6 14 -2 492.65 154.27
8 10 -4 109.80 119.98
12 14 -6 258.73 127.16
-11 7 9 31.25 82.42
-10 -8 6 186.66 127.75
-8 2 6 96.44 107.43
-6 -16 2 702.65 161.59
6 26 0 96.48 64.83
8 22 -2 103.59 82.40
10 18 -4 22.58 90.32
13 11 -7 222.30 113.45
-12 -4 8 340.00 139.19
-7 13 7 149.74 79.33
3 7 -1 607.45 132.14
9 7 -5 461.36 144.39
-11 -5 7 133.04 120.33
-10 6 8 212.06 111.90
-9 -9 5 146.05 125.20
-7 -13 3 1223.90 192.00
-5 -3 3 3675.22 235.37
-4 -20 0 165.36 93.24
-4 8 4 914.86 99.62
-4 20 6 424.16 53.89
1 11 1 1969.08 108.48
1 23 3 500.01 65.21
3 -7 -3 1754.68 112.61
6 0 -4 94.73 101.39
7 11 -3 1041.31 175.76
10 4 -6 206.11 125.27
11 15 -5 111.06 110.66
-13 -1 9 40.43 102.52
-7 1 5 654.27 159.38
5 27 1 93.19 57.69
7 23 -1 63.13 70.13
9 19 -3 562.17 136.85
12 12 -6 248.24 130.33
14 20 -6 225.48 101.64
-14 -12 8 46.96 90.46
-10 -6 6 179.75 130.56
-9 5 7 329.34 122.05
-8 -10 4 287.04 158.26
-6 12 6 431.18 83.49
-5 -17 1 507.07 139.19
-3 -7 1 429.47 127.43
3 19 1 94.02 67.81
5 15 -1 420.11 135.71
7 -3 -5 379.14 133.08
13 9 -7 76.15 96.95
-12 -2 8 33.91 105.21
8 8 -4 212.37 148.22
10 16 -4 176.83 117.53
15 17 -7 54.65 72.53
-15 -9 9 37.72 76.99
-13 -13 7 75.12 93.01
-11 9 9 27.00 78.69
-6 -14 2 422.35 132.89
4 -10 -4 5430.57 210.63
4 4 -2 2024.86 165.94
8 20 -2 84.54 83.64
9 5 -5 208.09 121.16
13 21 -5 65.01 70.71
-14 -10 8 54.85 80.85
-13 1 9 17.67 83.19
-12 -14 6 115.11 92.53
-11 -3 7 193.30 121.32
-9 -7 5 360.98 124.66
-8 4 6 569.47 123.99
-8 16 8 4.92 58.46
-6 0 4 79.72 109.62
4 28 2 59.28 44.23
6 12 -2 1257.86 156.39
11 13 -5 286.06 120.88
14 18 -6 188.38 93.47
-3 -21 -1 93.79 70.54
10 2 -6 154.27 117.28
-15 -7 9 156.11 109.82
-13 -11 7 116.55 101.32
-12 0 8 177.75 107.94
-10 -4 6 135.14 115.26
4 16 0 155.09 102.41
5 1 -3 2905.94 189.24
9 17 -3 56.04 92.28
12 22 -4 144.11 86.28
-11 -15 5 177.01 111.06
-8 -8 4 129.18 129.88
-4 -18 0 421.20 109.84
7 9 -3 2961.20 228.98
7 21 -1 140.78 81.44
10 14 -4 257.80 121.86
13 19 -5 18.79 70.88
-14 -8 8 24.47 100.23
-12 -12 6 267.73 130.84
-11 -1 7 433.75 153.60
-9 7 7 214.33 103.65
-7 3 5 339.81 119.03
-5 -15 1 316.34 125.19
-5 11 5 50.72 65.16
0 24 4 87.93 24.97
2 20 2 392.16 70.96
6 -2 -4 677.24 141.80
14 16 -6 51.95 90.36
-13 3 9 226.93 130.20
-9 -5 5 177.83 149.21
-7 15 7 72.81 64.68
2 8 0 1315.78 117.48
3 29 3 85.55 44.55
5 25 1 278.13 77.14
7 -5 -5 730.79 139.56
8 6 -4 646.90 155.34
11 11 -5 279.75 142.47
11 23 -3 104.84 82.67
15 13 -7 49.01 101.59
-15 -5 9 68.12 115.97
-13 -9 7 119.85 117.28
-10 -16 4 254.58 135.66
-6 -12 2 2043.79 213.39
-1 -11 -1 1888.40 110.31
5 13 -1 1823.59 186.37
8 18 -2 544.40 139.58
9 3 -5 763.84 170.69
12 8 -6 302.72 145.05
-12 2 8 36.32 102.89
-11 -13 5 225.29 133.21
-7 -9 3 3432.13 254.45
10 0 -6 1938.20 218.25
12 20 -4 167.20 100.96
-14 -6 8 509.53 165.33
-12 -10 6 202.29 121.22
-10 -2 6 48.32 122.43
-10 10 8 355.48 126.11
-8 6 6 320.01 131.23
9 15 -3 165.74 128.03
13 17 -5 183.88 115.99
-15 -3 9 61.07 119.29
-9 -17 3 226.33 121.77
-2 -8 0 1376.81 131.03
6 10 -2 834.96 158.81
10 12 -4 346.60 150.08
10 24 -2 150.94 92.60
14 14 -6 20.83 108.08
-13 -7 7 133.38 127.35
-13 5 9 249.38 127.90
-11 1 7 319.77 135.35
-8 -6 4 586.59 159.04
-6 2 4 258.20 129.87
3 5 -1 8631.93 320.66
3 17 1 158.36 98.84
4 26 2 47.66 51.98
11 9 -5 588.59 158.51
-10 -14 4 118.72 125.27
-8 18 8 192.86 80.12
-6 14 6 168.71 79.52
-3 -19 -1 204.50 89.67
-2 -22 -2 152.59 72.81
7 7 -3 862.07 170.81
7 19 -1 146.35 115.07
11 21 -3 206.70 110.81
12 6 -6 651.49 167.76
16 20 -6 71.12 86.33
-16 -12 8 188.77 109.58
-14 -4 8 127.41 130.23
-11 -11 5 193.92 139.55
-9 -3 5 1307.11 199.41
-9 9 7 298.05 121.39
-5 -13 1 2182.63 200.03
-5 23 7 68.11 42.25
-4 -16 0 355.89 130.93
8 4 -4 1247.68 185.32
12 18 -4 182.22 116.01
-12 -8 6 236.35 142.50
-12 4 8 418.25 151.98
4 2 -2 3613.95 203.43
8 16 -2 417.72 152.94
9 1 -5 268.09 145.11
9 25 -1 220.47 104.13
10 -2 -6 397.37 127.80
13 15 -5 161.60 125.61
-15 -1 9 193.58 144.82
-10 0 6 1753.44 210.83
-8 -18 2 277.90 127.32
-7 5 5 1156.40 166.01
-6 -10 2 1118.22 176.66
5 23 1 152.60 78.54
14 12 -6 533.82 159.76
15 21 -5 12.86 75.10
-13 -5 7 353.47 154.75
-13 7 9 270.67 123.67
-9 -15 3 231.95 136.79
-7 -7 3 661.92 166.29
-4 10 4 5378.47 212.86
4 14 0 970.67 141.27
9 13 -3 294.90 151.45
10 22 -2 145.92 94.41
16 18 -6 34.32 83.48
17 15 -7 39.92 93.03
-16 -10 8 33.69 97.43
-14 -2 8 95.83 126.73
-11 3 7 107.38 123.52
-10 -12 4 483.62 167.33
-4 -2 2 3515.37 210.98
1 21 3 75.16 46.93
7 -7 -5 523.20 127.26
10 10 -4 635.32 176.26
11 19 -3 79.61 106.00
-11 -9 5 682.45 177.18
-8 -4 4 924.48 180.37
-8 8 6 533.67 127.36
11 7 -5 434.96 149.15
12 4 -6 389.25 151.82
-15 -11 7 474.01 148.51
-15 1 9 203.78 133.84
-12 -6 6 401.04 158.13
-7 17 7 82.55 65.16
0 12 2 154.48 47.13
3 27 3 20.26 40.17
5 11 -1 146.84 128.19
6 20 0 330.55 107.47
12 16 -4 26.76 114.60
13 13 -5 139.34 129.74
14 22 -4 129.71 91.58
-12 6 8 186.27 111.66
-5 1 3 2346.88 168.73
14 10 -6 321.02 137.73
15 19 -5 11.08 71.25
16 16 -6 36.69 89.68
-16 -8 8 75.52 93.14
-13 -3 7 169.28 122.35
5 -15 -5 109.94 54.49
6 8 -2 1466.88 164.92
7 17 -1 135.23 105.18
9 23 -1 128.56 84.24
-14 0 8 0.07 114.85
-8 -16 2 75.20 116.17
7 5 -3 527.62 136.60
8 14 -2 38.99 130.36
-14 -12 6 667.25 164.40
-10 -10 4 330.50 149.10
-6 4 4 2556.14 179.93
9 11 -3 381.46 144.36
10 20 -2 19.03 90.24
-15 -9 7 59.46 106.12
-15 3 9 51.21 105.26
-11 -7 5 244.81 141.42
-11 5 7 100.35 108.62
-5 -11 1 201.43 115.81
-5 13 5 962.44 98.61
-4 -14 0 919.90 131.42
-3 -17 -1 176.28 89.97
2 18 2 480.23 81.82
4 -12 -4 154.45 66.26
4 24 2 351.48 80.09
10 8 -4 242.25 143.70
11 5 -5 125.57 124.29
11 17 -3 225.69 116.84
12 2 -6 342.83 132.10
14 20 -4 395.63 127.15
-16 -6 8 53.38 128.62
-12 -4 6 491.35 172.90
-10 14 8 26.74 76.97
-8 20 8 28.61 59.64
7 27 1 218.04 83.14
12 14 -4 179.94 138.63
13 11 -5 163.15 140.72
14 8 -6 583.97 179.82
15 17 -5 220.05 128.60
16 14 -6 79.39 122.34
-17 -3 9 18.64 129.28
-13 -1 7 112.37 144.22
-7 -5 3 650.29 158.79
-2 -20 -2 413.25 80.07
-13 -13 5 182.73 141.19
-12 8 8 520.07 152.61
-8 -2 4 3144.50 252.92
-7 7 5 101.38 124.70
3 -9 -3 1631.13 95.58
5 21 1 181.77 98.14
8 24 0 391.05 111.31
-15 -7 7 54.12 132.00
-14 -10 6 329.83 145.15
-14 2 8 49.72 120.78
-1 -23 -3 376.61 70.41
3 15 1 451.21 114.27
-16 -4 8 79.83 138.21
-9 -11 3 372.08 180.22
-9 1 5 216.41 163.13
-8 -14 2 464.75 171.33
-7 -17 1 314.41 152.27
6 18 0 1180.83 169.08
7 -9 -5 826.74 140.66
9 21 -1 86.79 107.82
13 21 -3 247.51 127.48
18 18 -6 113.39 104.06
-11 -5 5 50.26 136.72
-10 -8 4 104.54 173.13
-10 4 6 321.09 144.87
-6 16 6 418.16 91.42
2 -6 -2 3946.31 139.96
2 28 4 69.82 43.11
10 18 -2 728.65 164.09
14 18 -4 135.79 119.64
15 15 -5 176.49 137.97
16 12 -6 240.21 150.99
-18 -10 8 60.24 112.23
-17 -1 9 44.80 140.36
-12 -2 6 281.21 170.65
4 12 0 2964.84 202.35
6 -6 -4 2615.36 189.58
7 15 -1 627.84 172.70
9 -3 -5 547.27 139.86
11 15 -3 343.52 156.81
12 0 -6 71.04 114.91
12 12 -4 995.72 205.92
13 9 -5 635.47 183.07
14 6 -6 304.97 160.01
-13 -11 5 259.44 159.54
-12 -14 4 93.72 137.89
-11 7 7 206.10 126.61
2 6 0 579.65 128.72
8 12 -2 443.08 182.84
9 9 -3 429.14 179.53
10 6 -4 833.11 203.61
11 3 -5 205.91 158.03
-14 -8 6 258.87 157.67
-13 1 7 153.01 148.52
-9 13 7 259.17 113.66
1 -3 -1 3064.13 109.58
4 0 -2 650.49 159.83
6 28 2 57.97 60.38
-16 -2 8 64.81 152.42
-15 -5 7 337.82 169.44
-14 4 8 91.59 125.73
-12 10 8 45.88 110.48
17 19 -5 135.97 113.30
18 16 -6 111.57 114.56
-18 -8 8 67.96 120.99
-17 -11 7 24.17 107.64
-3 -3 1 565.41 159.69
3 25 3 58.20 58.30
7 25 1 196.20 94.48
12 22 -2 139.48 111.68
-17 1 9 162.80 152.27
-10 16 8 99.89 91.65
-7 19 7 230.06 77.30
-5 -9 1 1282.63 190.99
-4 0 2 308.40 143.08
-2 -6 0 1026.70 135.58
13 19 -3 82.50 111.40
14 16 -4 564.85 174.44
15 13 -5 202.61 155.92
16 10 -6 310.32 168.22
-10 -6 4 1076.36 221.20
-8 -12 2 357.63 156.71
-8 0 4 2454.93 228.87
-4 -12 0 2868.46 204.65
8 22 0 131.09 102.38
14 4 -6 794.90 196.76
-14 -6 6 143.06 141.61
-13 -9 5 219.62 165.17
-12 -12 4 543.91 184.70
-11 -15 3 502.58 177.85
-11 -3 5 336.51 180.95
-9 3 5 1146.13 197.96
-7 -15 1 481.11 180.99
-4 22 6 135.79 31.95
-1 -9 -1 679.26 85.41
4 22 2 249.06 80.38
9 19 -1 498.19 153.54
10 16 -2 281.71 154.61
11 13 -3 170.95 156.98
12 10 -4 215.77 167.14
13 7 -5 400.80 176.94
-17 -9 7 226.48 149.79
-16 -12 6 98.38 139.36
-15 -3 7 187.61 157.95
-12 0 6 168.28 164.04
-6 -18 0 959.42 149.60
-1 3 1 3337.21 115.55
16 20 -4 178.42 119.63
17 17 -5 171.79 123.75
18 14 -6 67.89 125.05
-18 -6 8 124.36 127.71
-16 0 8 223.71 139.85
-13 3 7 213.40 138.07
-10 6 6 209.22 128.89
-3 -15 -1 531.37 108.62
5 19 1 87.95 90.25
11 1 -5 669.72 166.32
-14 6 8 637.31 162.74
-11 9 7 420.22 130.53
0 22 4 52.33 43.91
6 16 0 98.58 122.04
10 4 -4 3989.09 288.28
16 8 -6 228.58 144.02
8 10 -2 203.94 141.06
9 -5 -5 111.28 120.20
12 20 -2 0.01 105.31
-8 12 6 252.58 99.69
-2 -18 -2 531.73 91.76
-17 -7 7 116.58 128.82
-16 -10 6 194.09 138.07
-15 -13 5 223.10 145.45
7 -11 -5 281.93 95.97
18 12 -6 96.89 124.11
-18 -4 8 86.36 147.16
-15 -1 7 825.37 202.63
-14 -4 6 797.07 202.47
-13 -7 5 275.39 158.96
-12 -10 4 428.82 196.93
-11 -13 3 145.39 162.13
-3 9 3 1566.11 98.54
6 26 2 29.74 65.69
13 5 -5 1158.63 217.27
15 21 -3 74.40 116.43
16 18 -4 124.80 123.16
17 15 -5 650.64 186.10
-11 -1 5 963.55 206.92
-10 -16 2 110.39 146.49
-10 -4 4 3908.97 312.50
-9 -7 3 1684.08 234.62
-9 15 7 241.65 94.96
0 -12 -2 50.42 54.90
1 19 3 552.20 73.53
7 1 -3 606.78 171.36
7 23 1 104.26 96.96
12 8 -4 66.93 166.14
-13 5 7 385.20 163.83
-12 2 6 313.49 170.60
6 4 -2 736.88 170.03
8 20 0 190.21 127.45
9 17 -1 384.37 167.83
10 14 -2 661.76 191.62
11 11 -3 262.14 183.65
16 6 -6 305.23 145.24
19 19 -5 55.58 108.70
20 16 -6 10.12 97.87
-19 -11 7 37.63 112.42
-14 8 8 171.57 136.71
-10 18 8 26.79 77.68
-7 -13 1 71.57 164.25
-4 12 4 309.49 78.01
15 9 -5 206.29 151.53
-1 -21 -3 80.41 59.51
5 7 -1 300.93 169.75
6 -8 -4 200.16 127.63
11 -1 -5 540.30 192.44
14 12 -4 372.72 181.86
-18 -2 8 149.06 153.22
-17 -5 7 435.24 184.75
-16 -8 6 398.52 166.05
-15 -11 5 399.07 176.71
-14 -14 4 372.20 178.95
-9 5 5 441.42 174.03
-8 2 4 2328.99 227.95
-7 -1 3 606.79 179.03
-6 -16 0 113.67 147.04
-6 -4 2 716.66 173.62
10 24 0 1154.94 181.37
11 21 -1 505.16 157.86
13 15 -3 194.04 158.58
18 10 -6 224.10 162.99
-10 8 6 208.21 134.16
-5 15 5 169.22 77.31
10 2 -4 237.58 179.94
16 16 -4 313.66 148.01
17 13 -5 193.44 160.76
-16 4 8 15.89 138.93
-15 1 7 414.70 174.18
-14 -2 6 550.88 189.13
-13 -5 5 1222.40 227.27
-12 -8 4 173.88 189.43
-5 -7 1 238.97 168.34
9 5 -3 444.71 188.67
14 22 -2 177.80 123.01
15 19 -3 74.32 121.56
19 17 -5 41.90 98.78
20 14 -6 394.16 165.02
-20 -6 8 105.68 137.37
-19 -9 7 185.30 141.00
-12 14 8 46.02 90.23
-11 -11 3 238.74 191.14
-5 -19 -1 245.18 126.50
2 26 4 77.19 54.67
13 3 -5 694.22 197.87
18 20 -4 48.61 104.92
-18 -12 6 114.52 122.70
5 -5 -3 2349.99 179.89
8 8 -2 4897.60 310.99
9 -7 -5 678.47 164.36
12 6 -4 2070.90 261.35
-6 18 6 124.20 67.17
-4 -10 0 7433.55 320.40
3 23 3 226.34 83.67
7 11 -1 381.29 170.83
15 7 -5 261.62 160.81
-18 0 8 154.00 149.85
-17 -3 7 64.81 148.83
-16 -6 6 231.19 171.93
-15 -9 5 107.73 155.21
-13 7 7 87.89 136.95
-12 4 6 135.49 145.91
-11 1 5 704.06 202.54
-10 -2 4 319.59 190.14
-9 -17 1 451.17 177.51
4 20 2 1104.77 134.27
11 9 -3 542.99 211.71
-14 -12 4 320.10 160.32
-14 10 8 69.93 119.22
-9 -5 3 498.09 199.32
10 12 -2 228.21 186.15
14 10 -4 166.92 173.93
17 11 -5 58.42 152.51
20 12 -6 26.44 119.80
-13 -15 3 61.95 163.12
-8 -8 2 4599.82 309.57
-7 21 7 67.60 61.81
5 27 3 54.51 58.34
6 24 2 319.99 94.13
8 -4 -4 1306.21 193.54
8 18 0 209.51 140.72
9 15 -1 538.65 192.89
13 13 -3 186.91 168.43
16 14 -4 186.02 164.19
19 15 -5 101.05 131.53
-20 -4 8 39.94 135.28
-19 -7 7 33.98 128.67
-18 -10 6 263.04 157.35
-15 3 7 184.03 144.32
-14 0 6 694.88 191.47
0 -24 -4 24.49 35.94
4 -2 -2 4137.67 205.01
7 21 1 194.35 101.09
11 19 -1 354.16 137.43
12 16 -2 84.55 143.12
15 17 -3 268.77 155.08
18 18 -4 157.96 126.50
-16 6 8 53.44 119.35
-13 -3 5 448.38 171.43
-12 -6 4 2108.76 250.97
-8 14 6 495.70 103.88
-7 -11 1 599.94 152.00
-7 11 5 406.19 105.91
-5 5 3 2165.92 165.09
-3 -13 -1 714.77 116.55
9 25 1 194.49 96.55
10 22 0 61.47 93.84
13 23 -1 106.96 105.76
14 20 -2 330.24 137.73
-11 -9 3 140.59 168.92
-9 17 7 112.23 81.84
13 1 -5 547.91 178.60
-15 -7 5 420.54 166.11
-10 10 6 662.68 126.53
4 -14 -4 97.02 42.33
7 -13 -5 186.42 88.19
15 5 -5 16.05 138.04
-20 -2 8 107.06 131.49
-19 -5 7 15.27 125.96
-14 -10 4 237.12 139.64
-11 13 7 350.65 117.07
-9 7 5 444.33 138.03
-8 4 4 1126.83 165.90
9 3 -3 593.46 170.63
12 4 -4 56.11 158.13
17 9 -5 62.83 142.58
19 13 -5 36.00 124.11
21 17 -5 9.43 90.20
-18 -8 6 88.78 145.67
-17 -11 5 59.44 139.38
-13 -13 3 80.80 155.05
-9 -15 1 662.54 206.01
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16 12 -4 676.04 201.33
18 16 -4 204.04 148.85
-21 -9 7 72.01 120.62
-14 12 8 72.89 107.10
-13 9 7 180.31 141.59
-12 6 6 370.46 157.52
-11 3 5 261.16 176.09
-7 1 3 743.47 192.45
3 1 -1 3663.16 224.88
11 7 -3 638.06 215.49
13 11 -3 448.23 203.25
17 19 -3 228.51 135.46
-16 8 8 61.78 116.94
-15 5 7 270.06 158.41
-10 0 4 351.18 190.94
-3 -1 1 3389.78 223.78
-2 -16 -2 224.67 89.68
8 6 -2 2135.22 243.93
15 15 -3 224.87 167.99
-14 2 6 194.54 167.18
-13 -1 5 275.53 179.67
-8 -18 0 86.05 133.91
-6 -2 2 3959.44 269.52
-5 -17 -1 299.29 138.37
9 -9 -5 78.04 117.24
10 10 -2 2264.33 263.39
12 14 -2 1027.45 213.91
14 18 -2 238.45 157.31
-18 4 8 30.15 130.89
-17 1 7 58.65 137.80
-16 -2 6 99.38 158.56
-12 -4 4 99.42 195.62
-9 -3 3 598.25 202.69
5 5 -1 133.59 174.46
11 17 -1 126.27 154.66
12 24 0 196.30 119.62
13 21 -1 151.87 129.11
-20 0 8 58.68 131.76
-19 -3 7 6.48 135.78
-15 -5 5 14.94 155.91
1 -15 -3 231.63 24.27
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9 13 -1 1982.87 257.80
10 20 0 109.74 118.50
11 -5 -5 20.64 144.90
21 15 -5 130.77 122.51
-18 -6 6 313.82 174.10
-14 -8 4 184.30 182.86
-11 -7 3 1820.91 261.43
-8 -6 2 1345.43 224.43
8 16 0 108.35 145.92
9 23 1 183.45 96.42
13 -1 -5 280.01 169.98
15 3 -5 224.59 171.95
17 7 -5 762.05 211.75
19 11 -5 27.13 131.99
20 18 -4 65.84 109.01
-21 -7 7 25.80 118.29
-20 -10 6 97.70 129.08
-17 -9 5 137.74 153.61
-5 -5 1 95.59 173.03
6 -10 -4 310.09 124.97
6 12 0 255.79 157.55
8 26 2 74.32 83.68
18 14 -4 259.73 163.22
-16 -12 4 184.62 158.31
-13 -11 3 290.76 193.75
-10 -10 2 3634.37 312.76
14 6 -4 446.48 185.19
16 10 -4 10.37 157.98
17 17 -3 404.52 160.47
8 -6 -4 703.07 175.95
10 -2 -4 229.33 147.26
12 2 -4 460.03 208.05
-4 -20 -2 1120.74 136.24
-7 -9 1 1700.88 221.31
6 22 2 142.49 94.40
15 13 -3 214.16 170.08
16 20 -2 140.15 129.35
-12 -14 2 322.63 183.39
5 25 3 154.81 79.76
4 28 4 152.88 58.66
21 13 -5 127.75 140.13
13 9 -3 135.64 181.26
14 16 -2 539.12 179.39
-9 -13 1 1709.93 235.23
-17 3 7 26.58 141.71
-15 7 7 57.93 127.49
-20 2 8 86.03 127.49
-18 6 8 66.82 118.49
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11 5 -3 359.63 205.46
4 18 2 381.01 101.98
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-12 8 6 109.60 131.12
-21 -5 7 119.96 139.81
-19 -1 7 28.12 136.04
-13 11 7 266.52 134.45
20 16 -4 58.79 117.01
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13 19 -1 224.93 148.69
-4 -8 0 660.16 181.67
-11 -17 1 266.43 157.30
-15 -3 5 119.93 163.52
-13 1 5 217.43 169.84
-11 5 5 49.20 139.53
-20 -8 6 111.21 135.11
-18 -4 6 34.83 143.84
-10 12 6 38.12 93.66
-11 15 7 128.61 94.10
17 5 -5 104.80 159.52
18 12 -4 68.45 150.19
-1 -19 -3 179.21 64.69
19 19 -3 99.23 117.76
-6 -12 0 293.51 150.07
12 22 0 56.25 105.25
3 21 3 675.02 93.97
-19 -11 5 41.50 133.06
-17 -7 5 671.14 201.40
15 1 -5 324.72 156.83
7 -3 -3 2812.59 215.08
10 8 -2 1042.84 200.58
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-8 -16 0 193.09 147.81
-16 -10 4 34.29 137.93
-14 -6 4 465.01 181.73
-12 -2 4 661.50 188.26
-10 2 4 211.34 146.71
-9 9 5 241.72 116.37
-9 19 7 154.40 77.42
13 -3 -5 778.96 180.42
16 8 -4 106.31 153.64
17 15 -3 450.10 163.02
2 24 4 135.00 55.76
-8 16 6 186.61 82.82
5 -7 -3 1326.96 134.72
-8 6 4 383.49 140.70
11 -7 -5 85.60 128.25
21 11 -5 0.00 103.65
14 4 -4 413.46 182.42
15 11 -3 651.36 188.39
8 4 -2 1495.65 207.67
16 18 -2 11.32 108.45
9 11 -1 1076.41 186.30
-9 -1 3 707.65 176.29
-7 13 5 200.67 90.07
-21 -3 7 67.65 125.56
19 7 -5 401.08 178.97
20 14 -4 185.91 136.71
15 21 -1 35.44 105.73
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-20 -6 6 135.79 133.31
-19 1 7 85.69 129.38
12 0 -4 238.80 196.24
14 14 -2 147.92 179.17
-7 -19 -1 124.07 120.13
-5 -15 -1 373.48 141.91
-10 -8 2 1479.32 251.56
8 24 2 675.15 122.62
-7 3 3 2593.49 209.57
-18 -2 6 185.37 161.02
-17 5 7 569.55 166.15
13 7 -3 757.13 235.66
19 17 -3 74.35 122.56
8 14 0 238.22 193.60
-8 -4 2 2463.24 264.87
-6 10 4 291.28 109.70
-19 -9 5 439.77 179.73
-17 -5 5 306.80 181.47
-16 2 6 72.90 143.84
-15 9 7 181.20 139.88
17 3 -5 167.94 175.67
23 13 -5 85.68 125.66
18 10 -4 84.59 167.77
3 -11 -3 458.45 47.97
-3 -11 -1 758.36 139.04
7 7 -1 2196.90 247.54
7 27 3 125.21 70.36
-18 -12 4 34.87 145.81
-15 -1 5 216.62 178.99
-14 6 6 40.99 136.07
10 -4 -4 4232.13 310.77
18 20 -2 171.98 130.22
13 17 -1 122.66 155.96
-11 -15 1 188.09 181.27
1 7 1 4898.78 178.73
-16 -8 4 193.85 178.71
15 -1 -5 243.52 169.63
21 9 -5 180.68 163.71
22 16 -4 87.85 122.30
11 3 -3 1650.39 256.10
17 13 -3 171.89 170.58
12 10 -2 300.72 214.65
-9 -11 1 1130.10 239.52
-14 -4 4 255.97 203.11
-13 3 5 391.14 182.97
-6 20 6 255.60 58.09
-23 -5 7 97.02 127.84
16 6 -4 317.93 201.49
12 20 0 220.78 140.05
-6 0 2 2610.39 238.34
-15 -11 3 400.01 197.37
1 17 3 327.47 54.54
-22 -8 6 77.59 126.02
-12 10 6 330.92 146.91
-21 -1 7 30.16 137.04
20 12 -4 154.66 155.50
16 16 -2 81.33 148.31
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-20 -4 6 279.66 173.52
-19 3 7 8.10 143.74
19 5 -5 78.87 160.18
11 13 -1 126.93 183.27
6 10 0 1197.17 205.02
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6 20 2 629.16 134.87
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-11 7 5 513.40 181.87
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23 11 -5 24.61 129.44
8 -8 -4 806.20 179.05
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15 9 -3 215.28 183.13
15 19 -1 85.89 138.00
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-14 -14 2 58.60 158.49
-19 -7 5 440.64 187.45
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19 15 -3 91.04 150.99
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10 6 -2 453.63 221.18
-11 -3 3 1069.26 242.15
-17 -3 5 159.62 174.08
-17 7 7 143.75 141.76
-11 17 7 90.28 90.32
18 8 -4 1273.03 256.43
22 14 -4 129.26 145.72
4 -4 -2 1536.20 173.84
14 12 -2 839.27 230.70
5 3 -1 8015.68 363.73
10 16 0 454.05 207.53
14 22 0 235.60 136.68
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5 23 3 145.98 85.48
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18 18 -2 518.51 178.09
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13 5 -3 2688.89 319.86
21 17 -3 74.73 130.67
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-17 -13 3 39.34 161.18
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-21 1 7 46.50 136.89
-15 11 7 140.29 127.78
12 -2 -4 846.89 224.66
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13 15 -1 205.36 194.50
17 21 -1 100.59 137.22
5 13 1 1597.77 197.08
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4 26 4 74.84 55.02
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-20 -2 6 204.72 170.54
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20 10 -4 54.18 171.53
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-15 -9 3 148.00 193.03
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-14 -2 4 243.87 207.15
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8 2 -2 1040.58 207.31
12 8 -2 196.74 198.26
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-18 2 6 332.84 157.95
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18 6 -4 119.66 174.73
11 1 -3 1335.19 226.59
15 7 -3 512.33 185.02
15 17 -1 161.33 138.83
-10 -16 0 362.94 157.73
8 12 0 37.24 161.82
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-17 -1 5 61.80 147.48
-22 -4 6 128.10 136.67
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-13 15 7 46.48 88.49
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18 16 -2 176.76 150.11
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11 21 1 82.71 111.66
-8 -2 2 1417.42 224.19
4 16 2 411.84 119.73
7 25 3 113.78 75.18
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24 14 -4 32.70 132.22
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21 15 -3 176.98 161.26
11 11 -1 2411.76 298.03
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-21 -7 5 49.71 144.61
-16 6 6 277.87 169.12
-21 3 7 150.84 146.35
14 10 -2 1558.03 284.81
-5 -13 -1 2695.30 229.30
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20 8 -4 229.82 206.48
17 9 -3 536.04 235.78
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20 18 -2 119.64 144.56
17 19 -1 162.94 161.12
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7 5 -1 324.31 233.72
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13 23 1 49.40 121.28
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-15 3 5 148.35 178.18
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13 3 -3 1639.77 296.20
10 4 -2 2600.44 301.14
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19 11 -3 420.11 226.63
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13 13 -1 645.31 237.42
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24 12 -4 20.56 152.53
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15 5 -3 555.66 269.96
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18 14 -2 340.53 211.08
15 15 -1 702.33 242.44
-10 -4 2 3260.65 318.08
6 18 2 537.14 152.94
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23 15 -3 34.03 142.29
12 6 -2 935.39 282.31
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17 17 -1 307.86 189.60
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22 8 -4 61.99 193.43
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14 8 -2 379.60 271.57
19 19 -1 229.68 168.51
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8 20 2 173.54 134.54
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24 10 -4 171.02 181.67
19 9 -3 846.08 266.78
16 20 0 60.19 142.12
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5 21 3 112.64 94.41
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2 22 4 290.91 75.54
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16 0 -4 526.92 213.25
5 -9 -3 470.35 124.41
16 10 -2 331.89 189.13
11 9 -1 1024.55 263.61
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13 21 1 281.66 150.78
-18 -4 4 112.69 171.80
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-21 -3 5 363.74 180.10
-18 6 6 480.87 172.93
21 11 -3 168.33 168.73
8 0 -2 0.00 194.67
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-24 -2 6 45.85 139.92
13 11 -1 96.21 233.78
-12 -16 0 227.12 177.13
8 10 0 68.51 188.61
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10 -8 -4 248.88 185.99
25 15 -3 12.44 133.85
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7 23 3 113.67 100.34
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-14 2 4 372.36 195.69
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20 4 -4 79.22 193.83
-1 -17 -3 39.86 81.90
20 14 -2 750.05 222.10
-9 -17 -1 379.81 168.38
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12 24 2 10.68 117.23
-11 1 3 1355.65 251.77
22 6 -4 146.07 223.75
15 3 -3 223.32 259.05
22 16 -2 49.50 165.26
15 13 -1 129.23 213.62
10 12 0 47.26 231.73
5 11 1 54.94 160.94
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9 25 3 83.01 103.28
4 24 4 172.17 81.83
24 8 -4 88.69 204.87
10 2 -2 533.39 272.16
17 15 -1 280.11 215.58
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-25 -7 5 76.03 143.15
-19 1 5 219.84 191.54
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-17 13 7 179.52 132.70
12 -6 -4 1167.72 259.42
17 5 -3 1043.45 302.09
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19 17 -1 304.06 207.56
-8 -10 0 942.04 244.05
12 14 0 484.68 257.86
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-16 0 4 497.98 235.84
19 7 -3 716.73 294.18
-13 -1 3 589.47 269.67
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6 26 4 81.48 81.22
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14 -4 -4 75.25 246.82
7 -7 -3 630.23 204.82
21 9 -3 162.32 255.11
12 4 -2 1667.92 328.64
14 16 0 295.32 233.81
-13 -11 1 177.83 211.45
7 13 1 222.39 213.59
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1 25 5 64.45 47.59
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23 11 -3 55.24 218.01
25 13 -3 2.54 179.91
14 6 -2 251.04 292.90
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18 20 0 17.62 189.39
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4 -16 -4 226.36 61.35
16 -2 -4 61.68 234.62
9 15 1 824.16 250.31
-15 -3 3 287.05 255.54
-23 -3 5 329.98 200.16
-18 8 6 139.60 182.19
18 0 -4 21.77 233.63
16 8 -2 263.05 260.48
18 10 -2 442.43 280.50
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-10 -12 0 57.41 236.36
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-20 -4 4 72.21 199.43
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-15 7 5 403.27 204.84
3 27 5 23.92 51.27
20 2 -4 -0.01 213.94
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20 12 -2 66.96 230.12
22 14 -2 117.13 205.87
24 16 -2 31.00 169.65
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13 19 1 169.48 204.40
15 21 1 132.08 174.58
-12 -4 2 2050.84 326.38
2 12 2 1594.47 149.23
-17 -5 3 632.02 268.81
-5 9 3 632.17 152.90
-25 -5 5 21.72 146.63
-20 6 6 292.40 186.59
9 5 -1 1453.48 309.17
-22 -6 4 154.07 191.77
-17 5 5 142.99 195.18
-11 21 7 69.25 87.56
-3 -19 -3 87.42 89.23
11 7 -1 440.65 287.48
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-19 -7 3 834.84 263.61
-12 6 4 1921.26 277.92
-22 4 6 118.16 172.59
-13 19 7 49.98 88.66
13 9 -1 1538.87 311.18
15 11 -1 555.49 256.53
21 17 -1 339.21 188.92
-14 -6 2 270.38 254.46
4 14 2 1998.99 189.68
-24 -8 4 130.15 161.00
-19 3 5 202.17 186.91
-24 2 6 113.17 169.23
-6 22 6 29.85 48.41
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15 1 -3 281.87 223.91
-7 -13 -1 -20.81 152.02
17 13 -1 336.50 202.55
19 15 -1 310.57 206.91
6 16 2 1107.00 184.18
-21 -9 3 66.54 161.60
-7 7 3 494.18 157.87
-14 4 4 19.18 184.39
17 3 -3 310.87 185.69
19 5 -3 158.60 170.35
21 7 -3 46.40 152.06
23 9 -3 27.53 133.77
25 11 -3 111.74 120.00
-9 -5 1 1160.41 192.64
-16 -8 2 312.19 190.22
8 18 2 184.97 147.42
10 20 2 63.50 119.07
-16 2 4 -85.48 145.03
-21 1 5 14.47 133.54
-8 20 6 -23.43 60.33
-23 -1 5 6.63 103.13
-10 18 6 45.23 66.13
6 -14 -4 61.82 170.96
-18 -10 2 -6.93 171.92
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 76320
_shelx_res_file
;
TITL natrolite.res in Fdd2
natrolite.res
created by SHELXL-2019/3 at 16:52:58 on 22-Oct-2024
REM Old TITL 43 in Fdd2
REM SHELXT solution in Fdd2: R1 0.170, Rweak 0.149, Alpha 0.033
REM 4.003 for 37 systematic absences, Orientation as input
REM Flack x = -0.020 ( 0.361 ) from 495 Parsons' quotients
REM Formula found by SHELXT: O14 Al2 Si3
CELL 0.02510 18.6339 18.7878 6.8361 90.000 90.000 90.000
ZERR 2.000 0.0081 0.0042 0.0015 0.000 0.000 0.000
LATT -4
SYMM -X, -Y, Z
SYMM 1/4+X, 1/4-Y, 1/4+Z
SYMM 1/4-X, 1/4+Y, 1/4+Z
SFAC H 0.037 0.561 0.127 3.791 0.236 13.556 0.129 37.723 0 0 0 0 0.32 1.008
SFAC O 0.143 0.305 0.51 2.268 0.937 8.262 0.392 25.665 0 0 0 0 0.63 15.999
SFAC Na 0.332 0.495 0.986 4.085 1.488 31.511 1.966 118.494 0 0 0 0 1.55 22.99
SFAC Al 0.358 0.453 0.975 3.774 2.639 23.386 1.91 80.502 0 0 0 0 1.26 26.982
SFAC Si 0.363 0.428 0.974 3.557 2.721 19.39 1.766 64.333 0 0 0 0 1.16 28.086
UNIT 32 96 16 16 24
DFIX 0.98 0.02 O00A H1A
L.S. 20
BOND
ACTA
LIST 6
FMAP 2
PLAN 20
WGHT 0.188800 2.040900
EXTI 3358.074219
FVAR 2.30654
SI01 5 0.346362 0.711690 0.182844 11.00000 0.01247 0.00952 =
0.01394 0.00228 -0.00019 0.00087
NA1 3 0.279131 0.531500 0.191159 11.00000 0.03003 0.02129 =
0.03963 0.00835 -0.00571 0.00006
SI02 5 0.250000 0.750000 0.554748 10.50000 0.01063 0.01520 =
0.01441 0.00000 0.00000 -0.00202
AL03 4 0.287035 0.843823 0.941805 11.00000 0.01475 0.01071 =
0.01371 -0.00481 0.00296 -0.00186
O005 2 0.429839 0.681640 0.197862 11.00000 0.01476 0.01435 =
0.01772 -0.00169 -0.00396 0.00240
O006 2 0.347364 0.786022 0.057467 11.00000 0.02574 0.01450 =
0.02962 0.00635 -0.00577 0.00707
O007 2 0.293423 0.653051 0.082381 11.00000 0.01749 0.02147 =
0.02947 0.00254 -0.01179 -0.00140
O008 2 0.320033 0.727860 0.414772 11.00000 0.02006 0.02917 =
0.01165 0.00053 0.00397 -0.00159
O009 2 0.272844 0.817412 0.694914 11.00000 0.02018 0.02289 =
0.02079 -0.00656 -0.00337 -0.00180
O00A 2 0.193030 0.560240 0.446044 11.00000 0.03117 0.03812 =
0.03435 0.00909 0.00056 0.00072
AFIX 148
H1A 1 0.143995 0.556539 0.393103 11.00000 -1.50000
AFIX 0
H1B 1 0.195031 0.605731 0.529361 11.00000 -1.50000
REM
REM natrolite.hkl
REM
HKLF 4
REM natrolite.res in Fdd2
REM wR2 = 0.3791, GooF = S = 1.170, Restrained GooF = 1.170 for all data
REM R1 = 0.1387 for 1948 Fo > 4sig(Fo) and 0.1586 for all 2469 data
REM 93 parameters refined using 2 restraints
END
WGHT 0.1848 2.0609
REM Highest difference peak 0.315, deepest hole -0.246, 1-sigma level 0.079
Q1 1 0.3291 0.6917 0.2278 11.00000 0.05 0.31
Q2 1 0.3292 0.7311 0.1535 11.00000 0.05 0.30
Q3 1 0.3652 0.7397 0.1943 11.00000 0.05 0.29
Q4 1 0.3289 0.5181 0.1843 11.00000 0.05 0.26
Q5 1 0.3468 0.7000 0.0891 11.00000 0.05 0.25
Q6 1 0.2643 0.8656 0.9289 11.00000 0.05 0.24
Q7 1 0.2732 0.8205 0.9418 11.00000 0.05 0.24
Q8 1 0.3646 0.6992 0.2321 11.00000 0.05 0.24
Q9 1 0.2773 0.8298 0.8926 11.00000 0.05 0.24
Q10 1 0.3126 0.6807 0.0942 11.00000 0.05 0.22
Q11 1 0.3501 0.8353 0.1652 11.00000 0.05 0.22
Q12 1 0.2629 0.5716 0.1650 11.00000 0.05 0.22
Q13 1 0.3182 0.8237 0.9434 11.00000 0.05 0.20
Q14 1 0.2824 0.5080 0.1736 11.00000 0.05 0.20
Q15 1 0.4054 0.7106 0.2016 11.00000 0.05 0.20
Q16 1 0.3825 0.7823 0.1561 11.00000 0.05 0.20
Q17 1 0.3055 0.8415 0.8751 11.00000 0.05 0.20
Q18 1 0.2799 0.6331 -0.0677 11.00000 0.05 0.20
Q19 1 0.2676 0.7709 0.6343 11.00000 0.05 0.20
Q20 1 0.3061 0.6438 -0.0308 11.00000 0.05 0.19
;
_shelx_res_checksum 27061
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si Si01 0.3464(3) 0.7117(2) 0.1828(7) 0.0120(8) Uani d 1 . .
Na Na1 0.2791(5) 0.5315(4) 0.1912(14) 0.0303(15) Uani d 1 . .
Si Si02 0.250000 0.750000 0.5547(9) 0.0134(11) Uani d 1 . .
Al Al03 0.2870(3) 0.8438(2) 0.9418(7) 0.0131(9) Uani d 1 . .
O O005 0.4298(4) 0.6816(4) 0.1979(11) 0.0156(12) Uani d 1 . .
O O006 0.3474(5) 0.7860(4) 0.0575(14) 0.0233(16) Uani d 1 . .
O O007 0.2934(5) 0.6531(5) 0.0824(13) 0.0228(16) Uani d 1 . .
O O008 0.3200(5) 0.7279(5) 0.4148(10) 0.0203(15) Uani d 1 . .
O O009 0.2728(5) 0.8174(4) 0.6949(12) 0.0213(14) Uani d 1 . .
O O00A 0.1930(6) 0.5602(6) 0.4460(18) 0.035(2) Uani d 1 . .
H H1A 0.1440(15) 0.557(4) 0.393(4) 0.052 Uiso calc 1 . .
H H1B 0.195(5) 0.606(5) 0.529(13) 0.052 Uiso d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Si01 0.012(2) 0.0095(15) 0.0139(16) 0.0009(13) -0.0002(15) 0.0023(15)
Na1 0.030(4) 0.021(3) 0.040(4) 0.000(2) -0.006(3) 0.008(3)
Si02 0.011(3) 0.015(3) 0.014(2) -0.002(2) 0.000 0.000
Al03 0.015(2) 0.0107(17) 0.0137(17) -0.0019(14) 0.0030(17) -0.0048(16)
O005 0.015(3) 0.014(3) 0.018(3) 0.002(2) -0.004(3) -0.002(2)
O006 0.026(4) 0.014(3) 0.030(4) 0.007(3) -0.006(3) 0.006(3)
O007 0.017(4) 0.021(3) 0.029(4) -0.001(3) -0.012(3) 0.003(3)
O008 0.020(4) 0.029(4) 0.012(3) -0.002(3) 0.004(2) 0.001(3)
O009 0.020(4) 0.023(3) 0.021(3) -0.002(3) -0.003(3) -0.007(3)
O00A 0.031(5) 0.038(5) 0.034(4) 0.001(4) 0.001(4) 0.009(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O007 Si01 O006 . . 111.2(5) ?
O007 Si01 O005 . . 111.3(5) ?
O006 Si01 O005 . . 108.2(5) ?
O007 Si01 O008 . . 110.0(5) ?
O006 Si01 O008 . . 110.0(5) ?
O005 Si01 O008 . . 106.0(5) ?
O007 Si01 Na1 . 12_554 120.6(4) ?
O006 Si01 Na1 . 12_554 50.2(4) ?
O005 Si01 Na1 . 12_554 58.7(3) ?
O008 Si01 Na1 . 12_554 129.4(4) ?
O007 Na1 O00A . . 94.8(4) ?
O007 Na1 O006 . 16_545 87.9(4) ?
O00A Na1 O006 . 16_545 112.5(5) ?
O007 Na1 O00A . 10_564 115.4(5) ?
O00A Na1 O00A . 10_564 141.6(4) ?
O006 Na1 O00A 16_545 10_564 92.7(4) ?
O007 Na1 O005 . 11_464 68.1(3) ?
O00A Na1 O005 . 11_464 85.9(4) ?
O006 Na1 O005 16_545 11_464 151.4(4) ?
O00A Na1 O005 10_564 11_464 84.3(4) ?
O007 Na1 Si01 . 16_545 118.4(4) ?
O00A Na1 Si01 . 16_545 101.8(4) ?
O006 Na1 Si01 16_545 16_545 31.1(2) ?
O00A Na1 Si01 10_564 16_545 84.8(4) ?
O005 Na1 Si01 11_464 16_545 169.0(4) ?
O007 Na1 Al03 . 14_564 34.3(2) ?
O00A Na1 Al03 . 14_564 88.0(4) ?
O006 Na1 Al03 16_545 14_564 121.4(3) ?
O00A Na1 Al03 10_564 14_564 103.6(4) ?
O005 Na1 Al03 11_464 14_564 34.0(2) ?
Si01 Na1 Al03 16_545 14_564 152.4(3) ?
O009 Si02 O009 . 14_565 108.7(7) ?
O009 Si02 O008 . 14_565 110.1(4) ?
O009 Si02 O008 14_565 14_565 108.9(4) ?
O009 Si02 O008 . . 108.9(4) ?
O009 Si02 O008 14_565 . 110.1(4) ?
O008 Si02 O008 14_565 . 110.1(6) ?
O006 Al03 O005 1_556 12 110.2(5) ?
O006 Al03 O009 1_556 . 110.5(5) ?
O005 Al03 O009 12 . 109.6(5) ?
O006 Al03 O007 1_556 14_566 108.5(5) ?
O005 Al03 O007 12 14_566 104.6(4) ?
O009 Al03 O007 . 14_566 113.3(5) ?
O006 Al03 Na1 1_556 14_566 117.9(4) ?
O005 Al03 Na1 12 14_566 55.1(3) ?
O009 Al03 Na1 . 14_566 131.5(4) ?
O007 Al03 Na1 14_566 14_566 49.8(3) ?
Si01 O005 Al03 . 16_544 130.2(5) ?
Si01 O005 Na1 . 3_565 128.4(4) ?
Al03 O005 Na1 16_544 3_565 90.9(4) ?
Si01 O006 Al03 . 1_554 139.2(7) ?
Si01 O006 Na1 . 12_554 98.7(4) ?
Al03 O006 Na1 1_554 12_554 118.7(5) ?
Si01 O007 Al03 . 14_564 135.6(6) ?
Si01 O007 Na1 . . 125.1(5) ?
Al03 O007 Na1 14_564 . 96.0(4) ?
Si02 O008 Si01 . . 144.1(6) ?
Si02 O009 Al03 . . 143.7(6) ?
Na1 O00A Na1 . 10_565 101.2(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si01 O007 . 1.630(9) ?
Si01 O006 . 1.639(9) ?
Si01 O005 . 1.658(9) ?
Si01 O008 . 1.687(8) ?
Si01 Na1 12_554 3.136(9) ?
Na1 O007 . 2.416(11) ?
Na1 O00A . 2.429(16) ?
Na1 O006 16_545 2.436(13) ?
Na1 O00A 10_564 2.459(14) ?
Na1 O005 11_464 2.582(11) ?
Na1 Al03 14_564 3.148(9) ?
Si02 O009 . 1.644(8) ?
Si02 O009 14_565 1.644(8) ?
Si02 O008 14_565 1.671(9) ?
Si02 O008 . 1.671(9) ?
Al03 O006 1_556 1.752(9) ?
Al03 O005 12 1.762(8) ?
Al03 O009 . 1.779(9) ?
Al03 O007 14_566 1.782(9) ?