#------------------------------------------------------------------------------
#$Date: 2019-02-02 05:33:04 +0200 (Sat, 02 Feb 2019) $
#$Revision: 213441 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/14/2021470.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_2021470
loop_
_publ_author_name
'Hao, Hongguo'
'Liu, Hongyan'
'Wang, Yuchen'
'Yuan, Suxian'
'Xu, Han'
'Zhang, Jingyue'
'Wang, Ying'
'Li, Dacheng'
'Sun, Junshan'
_publ_section_title
;
A series of two-dimensional lanthanide coordination polymers: synthesis,
structures, magnetism and selective luminescence detection for heavy
metal ions and toxic solvents
;
_journal_coeditor_code LF3085
_journal_issue 2
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first 221
_journal_page_last 230
_journal_paper_doi 10.1107/S2053229618016972
_journal_volume 75
_journal_year 2019
_chemical_formula_iupac
'[Sm2 (C16 H6 O8) (C2 H3 O2)2 (C4 H9 N O)2 (H2 O)2]'
_chemical_formula_moiety 'C28 H34 N2 O16 Sm2'
_chemical_formula_sum 'C28 H34 N2 O16 Sm2'
_chemical_formula_weight 960.03
_chemical_name_systematic
Poly[bis(\m-acetato)diaqua(\m~6~-biphenyl-3,3',5,5'-tetracarboxylato)bis(N,N-dimethylacetamide)disamarium(III)]
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 1'
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_atom_sites_solution_hydrogens mixed
_audit_creation_method SHELXL-2015/1
_cell_angle_alpha 90
_cell_angle_beta 94.3190(10)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 9.4469(9)
_cell_length_b 17.8037(18)
_cell_length_c 11.3621(12)
_cell_measurement_reflns_used 2807
_cell_measurement_temperature 298(2)
_cell_measurement_theta_max 28.216
_cell_measurement_theta_min 2.708
_cell_volume 1905.6(3)
_computing_cell_refinement
;
SAINT (Bruker, 2010)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_publication_material
;
SHELXL2015 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2015 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type 'Bruker SMART APEXII CCD'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0820
_diffrn_reflns_av_unetI/netI 0.0994
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 21
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_l_max 13
_diffrn_reflns_limit_l_min -12
_diffrn_reflns_number 9042
_diffrn_reflns_theta_full 25.014
_diffrn_reflns_theta_max 25.013
_diffrn_reflns_theta_min 2.706
_exptl_absorpt_coefficient_mu 3.117
_exptl_absorpt_correction_T_max 0.811
_exptl_absorpt_correction_T_min 0.745
_exptl_absorpt_correction_type multi-scan
_exptl_crystal_density_diffrn 1.665
_exptl_crystal_description bloc
_exptl_crystal_F_000 936
_exptl_crystal_size_max 0.38
_exptl_crystal_size_mid 0.36
_exptl_crystal_size_min 0.35
_refine_diff_density_max 1.784
_refine_diff_density_min -1.674
_refine_ls_goodness_of_fit_ref 1.031
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 204
_refine_ls_number_reflns 3327
_refine_ls_number_restraints 329
_refine_ls_restrained_S_all 1.075
_refine_ls_R_factor_all 0.0969
_refine_ls_R_factor_gt 0.0666
_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^)+(0.0800P)^2^+7.4231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1567
_refine_ls_wR_factor_ref 0.1700
_reflns_number_gt 2288
_reflns_number_total 3327
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file lf3085sup1.cif
_cod_data_source_block 150917a_sq
_cod_database_code 2021470
_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
;
-2 0 0 7594.91 414.34
-2 0 0 8025.59 436.78
2 0 0 7690.91 420.78
3 0 0 1.22 17.60
-3 0 0 0.36 10.59
-3 0 0 3.30 9.81
-4 0 0 3313.26 191.79
4 0 0 3177.26 184.48
5 0 0 7.01 22.85
-5 0 0 10.37 15.92
6 0 0 1887.82 121.16
-6 0 0 1991.00 126.33
-7 0 0 9.00 19.25
7 0 0 26.36 31.92
-8 0 0 263.82 44.34
8 0 0 266.63 55.55
-9 0 0 14.44 27.65
9 0 0 5.77 29.85
10 0 0 66.22 39.83
11 0 0 -1.06 34.72
12 0 0 9.12 30.75
12 -1 0 -1.19 32.85
11 -1 0 -1.40 25.02
10 -1 0 25.08 32.00
-10 1 0 50.52 32.55
-9 1 0 100.88 36.69
9 -1 0 146.70 48.87
8 -1 0 168.07 44.96
-8 1 0 146.59 38.14
-7 1 0 269.33 34.98
7 -1 0 288.72 40.71
-6 1 0 206.50 30.48
-6 1 0 231.07 32.47
6 -1 0 260.89 41.80
5 -1 0 1536.46 99.45
-5 1 0 1509.84 102.27
-5 1 0 1748.95 96.77
-4 1 0 249.06 24.81
4 -1 0 213.25 28.91
-4 1 0 259.65 26.80
-3 1 0 959.58 61.30
3 -1 0 1055.27 65.09
-3 1 0 1058.52 66.67
-2 1 0 392.15 29.23
-2 1 0 351.94 25.79
-2 -1 0 319.27 25.19
2 1 0 356.33 30.44
3 1 0 1047.84 68.79
-3 -1 0 1101.42 69.07
-4 -1 0 267.88 28.51
4 1 0 285.12 33.81
5 1 0 1455.41 97.52
-5 -1 0 1597.25 100.45
6 1 0 284.67 46.64
-6 -1 0 287.63 40.82
-7 -1 0 318.22 39.92
7 1 0 403.40 56.17
8 1 0 175.46 45.56
9 1 0 132.09 53.23
10 1 0 35.73 36.78
11 1 0 0.20 30.08
12 1 0 33.87 32.68
12 -2 0 15.34 29.24
-11 2 0 28.39 26.69
11 -2 0 19.08 33.74
10 -2 0 8.09 30.26
-10 2 0 8.07 26.92
-9 2 0 377.06 47.19
9 -2 0 220.39 54.08
8 -2 0 85.62 37.48
-8 2 0 55.71 30.56
-7 2 0 633.64 49.48
7 -2 0 493.87 49.83
-7 2 0 576.83 51.37
-6 2 0 363.42 34.24
-6 2 0 387.67 37.79
6 -2 0 242.94 34.35
5 -2 0 976.51 65.62
-5 2 0 947.81 62.08
-5 2 0 885.90 66.19
4 -2 0 124.73 24.93
-4 2 0 106.62 19.38
-4 2 0 129.87 22.20
3 -2 0 355.56 30.86
-3 2 0 346.78 31.10
-3 2 0 383.39 28.63
-2 2 0 11.58 11.25
2 -2 0 5.10 12.61
-2 2 0 14.97 10.10
-1 2 0 455.75 29.47
-1 2 0 437.37 28.82
1 2 0 527.13 33.83
2 2 0 29.62 19.42
3 2 0 369.15 33.55
4 2 0 141.28 30.91
5 2 0 880.12 64.11
6 2 0 441.28 44.92
7 2 0 599.35 55.18
8 2 0 26.07 44.09
9 2 0 463.89 58.82
10 2 0 -12.15 32.04
11 2 0 27.33 30.09
12 2 0 11.99 29.65
12 -3 0 -4.37 39.87
-11 3 0 -7.02 25.70
11 -3 0 10.67 31.06
-10 3 0 80.46 31.30
10 -3 0 82.60 40.87
-9 3 0 31.98 32.19
9 -3 0 26.01 39.53
-8 3 0 341.62 39.47
-8 3 0 325.02 40.41
8 -3 0 345.62 45.32
7 -3 0 119.56 36.16
-7 3 0 87.57 23.54
-7 3 0 100.80 28.24
6 -3 0 573.84 46.78
-6 3 0 425.19 44.22
-6 3 0 523.00 43.79
-5 3 0 242.94 28.99
5 -3 0 281.04 31.73
-4 3 0 456.49 34.83
-4 3 0 448.19 36.97
4 -3 0 386.43 35.82
3 -3 0 217.74 23.61
-3 3 0 189.15 22.52
-3 3 0 236.10 22.70
2 -3 0 222.20 20.96
-2 3 0 136.79 19.46
-2 3 0 136.96 19.94
-1 3 0 72.71 11.10
0 3 0 5.13 7.54
1 3 0 138.83 19.68
2 3 0 185.09 26.97
3 3 0 262.80 28.60
4 3 0 552.74 45.06
5 3 0 361.79 47.28
6 3 0 450.73 48.14
7 3 0 142.73 42.60
8 3 0 390.32 52.39
9 3 0 32.75 48.99
10 3 0 77.28 46.68
11 3 0 7.89 31.08
12 3 0 32.88 33.49
-12 4 0 25.31 33.57
11 -4 0 13.81 31.26
-11 4 0 20.63 30.25
10 -4 0 21.65 21.44
-10 4 0 -1.26 28.58
9 -4 0 127.97 48.19
-9 4 0 71.80 33.91
-8 4 0 190.87 38.71
8 -4 0 124.70 28.40
-8 4 0 263.50 38.20
7 -4 0 248.64 43.93
-7 4 0 225.72 30.77
-7 4 0 208.10 37.80
6 -4 0 1035.78 74.62
-6 4 0 1182.98 75.26
-6 4 0 1101.41 79.60
-5 4 0 176.60 30.21
-5 4 0 154.79 27.34
4 -4 0 2286.54 141.00
-4 4 0 2527.94 142.35
-4 4 0 2619.82 150.85
3 -4 0 187.23 23.63
-3 4 0 189.60 25.32
-3 4 0 196.48 24.92
2 -4 0 1593.79 89.88
-2 4 0 1623.82 93.16
-2 4 0 1542.98 95.02
-1 4 0 29.23 9.51
0 4 0 3583.00 204.82
1 4 0 57.66 19.78
2 4 0 1553.69 92.27
3 4 0 185.24 25.54
4 4 0 2884.30 167.54
5 4 0 246.49 41.40
6 4 0 1349.84 93.84
7 4 0 298.49 50.43
8 4 0 395.79 66.90
9 4 0 181.24 60.28
10 4 0 61.29 48.71
11 4 0 13.34 38.76
12 4 0 23.14 40.05
-11 5 0 18.53 27.34
-10 5 0 7.80 25.03
10 -5 0 20.35 33.38
9 -5 0 113.68 41.51
-9 5 0 99.85 35.36
-8 5 0 0.43 18.90
8 -5 0 -5.58 31.87
-8 5 0 -10.61 24.95
-7 5 0 592.75 51.50
-7 5 0 632.43 55.19
7 -5 0 617.01 52.84
-6 5 0 1.06 16.69
-6 5 0 19.74 18.28
6 -5 0 -9.00 22.73
-5 5 0 1998.53 116.45
5 -5 0 1746.78 113.44
-5 5 0 2021.26 123.55
4 -5 0 6.93 13.75
-4 5 0 16.64 14.56
3 -5 0 3450.51 186.43
-3 5 0 3412.83 196.65
-3 5 0 3230.49 188.17
-2 5 0 70.92 19.56
2 -5 0 107.19 15.50
-2 5 0 69.78 14.40
-1 5 0 5439.86 308.23
0 5 0 -5.11 9.80
1 5 0 6291.90 342.43
2 5 0 108.77 22.17
3 5 0 3135.59 178.48
4 5 0 36.00 22.23
5 5 0 2245.19 137.64
6 5 0 7.12 25.33
7 5 0 593.89 57.70
8 5 0 -11.85 35.13
9 5 0 122.90 47.88
10 5 0 17.48 38.82
11 5 0 6.88 25.47
-11 6 0 10.51 23.42
-10 6 0 1.33 25.75
9 -6 0 141.91 45.18
-9 6 0 72.55 32.94
-8 6 0 137.43 34.56
-8 6 0 130.42 37.23
8 -6 0 113.43 39.10
-7 6 0 133.15 36.04
-7 6 0 168.31 32.76
7 -6 0 124.89 30.78
-6 6 0 827.96 62.29
-6 6 0 867.26 66.82
-5 6 0 163.82 28.54
-5 6 0 117.92 27.62
5 -6 0 129.52 26.41
-4 6 0 2255.08 131.76
-4 6 0 2196.96 136.55
-3 6 0 369.55 32.85
-3 6 0 337.79 34.22
3 -6 0 455.70 31.83
-2 6 0 3146.80 182.70
-1 6 0 355.98 29.31
0 6 0 3959.23 228.26
1 6 0 447.39 34.25
2 6 0 3490.54 195.79
3 6 0 439.42 39.00
4 6 0 2471.42 146.74
5 6 0 135.24 35.63
6 6 0 810.40 67.50
7 6 0 175.48 50.47
8 6 0 202.56 57.44
9 6 0 95.41 59.81
10 6 0 34.48 55.25
11 6 0 -10.40 48.48
-10 7 0 37.96 28.03
-9 7 0 -7.99 23.21
-8 7 0 444.61 49.23
-8 7 0 328.85 42.53
-7 7 0 13.94 21.00
-7 7 0 43.96 26.79
7 -7 0 25.81 23.00
-6 7 0 526.44 46.52
-6 7 0 498.38 47.67
-5 7 0 29.37 19.79
5 -7 0 28.98 16.81
-5 7 0 16.66 17.76
-4 7 0 628.75 49.70
-4 7 0 662.56 51.18
4 -7 0 671.93 46.28
3 -7 0 222.83 22.43
-3 7 0 235.47 24.00
-3 7 0 195.88 26.43
-2 7 0 1269.84 80.24
-1 7 0 973.24 63.78
0 -7 0 5.05 10.30
0 7 0 -0.32 11.87
1 7 0 1085.11 66.55
2 7 0 1545.87 92.94
3 7 0 252.70 30.46
4 7 0 736.55 56.36
5 7 0 45.42 26.24
6 7 0 685.50 60.75
7 7 0 31.04 38.38
8 7 0 496.71 60.16
9 7 0 64.01 53.24
10 7 0 142.46 65.64
11 7 0 62.68 55.24
-10 8 0 7.38 23.75
-9 8 0 135.64 39.87
-8 8 0 187.33 40.60
-8 8 0 134.15 40.41
-7 8 0 387.47 44.02
-7 8 0 395.53 43.04
-6 8 0 164.61 33.16
6 -8 0 156.23 29.73
-6 8 0 189.44 36.78
-5 8 0 184.43 33.05
-5 8 0 256.97 35.57
5 -8 0 201.18 27.12
4 -8 0 273.24 27.55
-4 8 0 319.17 34.60
-4 8 0 294.59 30.47
-3 8 0 266.52 32.58
3 -8 0 274.19 23.81
-3 8 0 256.11 27.41
-2 8 0 1056.69 69.36
-1 8 0 96.62 18.65
0 -8 0 1251.52 73.60
0 8 0 1338.00 84.10
1 8 0 93.93 19.93
1 8 0 143.11 22.92
2 8 0 1137.84 72.32
3 8 0 300.21 31.52
4 8 0 309.71 35.26
5 8 0 183.39 36.47
6 8 0 297.17 51.98
7 8 0 363.42 49.55
8 8 0 223.63 58.65
9 8 0 212.86 57.38
10 8 0 9.13 43.72
11 8 0 -3.21 46.25
-9 9 0 56.97 35.14
-8 9 0 194.63 41.60
-8 9 0 225.63 42.81
-7 9 0 221.51 42.69
-7 9 0 204.64 39.31
-6 9 0 89.01 30.84
-6 9 0 96.79 30.10
-5 9 0 692.05 55.71
-5 9 0 670.30 54.97
-4 9 0 73.54 20.85
-4 9 0 89.50 25.54
-3 9 0 1423.77 92.47
-3 9 0 1443.06 94.31
-2 9 0 407.18 34.63
-1 9 0 3870.68 227.05
0 9 0 12.89 14.57
1 9 0 3444.18 199.20
1 9 0 3738.45 213.01
2 9 0 417.37 36.10
3 9 0 1522.28 94.45
4 9 0 97.86 28.04
5 9 0 719.76 58.88
6 9 0 161.33 44.44
7 9 0 287.21 57.42
8 9 0 333.11 66.69
9 9 0 94.67 56.18
10 9 0 146.21 57.12
11 9 0 38.50 44.67
-9 10 0 -18.51 24.81
-8 10 0 401.21 49.12
-8 10 0 384.55 48.52
-7 10 0 21.95 26.00
-7 10 0 28.27 27.70
-6 10 0 598.18 54.90
-6 10 0 638.96 56.40
-5 10 0 36.71 24.04
-5 10 0 33.04 20.64
-4 10 0 1277.29 87.18
-4 10 0 1329.96 90.39
-3 10 0 48.37 16.31
-3 10 0 35.94 24.84
-2 10 0 3568.22 211.16
-1 10 0 54.29 18.26
0 10 0 2614.74 159.91
0 10 0 2621.10 146.02
1 10 0 57.24 16.74
1 10 0 19.14 14.84
2 10 0 3332.13 188.34
3 10 0 111.07 26.06
4 10 0 1263.20 84.25
5 10 0 65.68 31.57
6 10 0 634.98 59.81
7 10 0 -11.27 42.96
8 10 0 487.23 60.56
9 10 0 44.70 53.19
10 10 0 38.94 57.96
11 10 0 -48.05 45.22
-8 11 0 121.51 38.98
-8 11 0 88.65 38.79
-7 11 0 293.62 41.80
-7 11 0 313.84 42.85
-6 11 0 271.20 37.26
-6 11 0 245.57 43.40
-5 11 0 676.20 54.45
-5 11 0 543.31 52.92
-4 11 0 47.73 24.41
-4 11 0 41.60 19.70
-3 11 0 1090.51 73.35
-3 11 0 986.09 76.39
-2 11 0 2.43 12.46
-1 11 0 1294.43 86.82
0 11 0 20.08 13.76
0 11 0 -7.87 14.01
1 11 0 1169.63 75.01
1 11 0 1328.22 87.25
2 11 0 12.37 16.82
2 11 0 -1.47 11.84
3 11 0 1066.66 70.83
4 11 0 42.19 27.60
5 11 0 656.47 56.32
6 11 0 369.47 58.21
7 11 0 364.01 49.07
8 11 0 62.78 44.43
9 11 0 44.13 52.07
10 11 0 -16.35 53.67
-8 12 0 19.57 29.78
-7 12 0 283.21 45.93
-7 12 0 278.56 49.93
-6 12 0 7.62 22.20
-6 12 0 11.01 22.97
-5 12 0 268.23 46.48
-5 12 0 260.84 34.96
-4 12 0 36.01 26.03
-4 12 0 44.17 22.22
-3 12 0 123.30 24.97
-2 12 0 284.55 31.81
-1 12 0 23.85 16.20
0 12 0 72.25 21.26
1 12 0 35.56 16.13
1 12 0 13.36 17.95
2 12 0 251.58 27.02
2 12 0 244.86 30.95
3 12 0 135.48 29.67
4 12 0 62.95 29.30
5 12 0 287.76 39.15
6 12 0 -24.86 32.01
7 12 0 243.03 55.38
8 12 0 43.10 49.33
9 12 0 131.86 51.66
10 12 0 7.98 50.28
-8 13 0 192.74 44.86
-7 13 0 55.64 34.96
-7 13 0 44.96 29.86
-6 13 0 247.60 48.28
-6 13 0 279.40 38.67
-5 13 0 228.07 38.85
-5 13 0 211.53 44.49
-4 13 0 145.20 39.30
-4 13 0 165.83 31.94
-3 13 0 215.91 34.11
-2 13 0 193.97 31.52
-1 13 0 285.96 32.13
0 13 0 1.65 16.50
1 13 0 352.19 37.45
2 13 0 207.89 36.64
3 13 0 289.50 31.40
4 13 0 181.47 38.47
5 13 0 267.74 46.93
6 13 0 318.12 45.02
7 13 0 73.47 45.40
8 13 0 124.06 41.99
9 13 0 -11.42 48.25
10 13 0 154.82 68.80
-8 14 0 152.51 42.65
-7 14 0 210.67 50.11
-6 14 0 435.46 51.99
-6 14 0 430.27 47.23
-5 14 0 188.80 42.55
-5 14 0 160.90 33.97
-4 14 0 1232.77 92.03
-4 14 0 1171.91 86.52
-3 14 0 156.66 31.50
-2 14 0 1680.03 112.36
-1 14 0 23.89 17.90
0 14 0 1449.42 100.29
1 14 0 14.55 18.57
2 14 0 1751.41 119.27
3 14 0 139.23 34.61
4 14 0 1307.97 88.55
5 14 0 248.85 47.05
6 14 0 512.87 55.20
7 14 0 110.96 45.92
8 14 0 183.90 56.96
9 14 0 10.75 45.94
10 14 0 54.64 56.67
-8 15 0 -5.35 28.98
-7 15 0 276.50 53.67
-6 15 0 3.61 28.34
-5 15 0 490.31 48.44
-5 15 0 439.99 52.00
-4 15 0 24.20 30.71
-4 15 0 39.87 22.25
-3 15 0 674.01 57.80
-2 15 0 60.57 25.49
-1 15 0 1504.08 104.12
0 15 0 10.77 19.60
1 15 0 1569.72 109.57
2 15 0 44.48 26.26
3 15 0 763.28 66.30
6 15 0 2.88 35.18
7 15 0 259.84 55.11
8 15 0 -17.82 42.89
9 15 0 66.48 52.08
-8 16 0 -0.98 34.10
-7 16 0 86.29 42.24
-6 16 0 147.64 44.30
-5 16 0 137.91 42.10
-4 16 0 373.58 50.11
-4 16 0 329.13 40.12
-3 16 0 124.12 31.42
-2 16 0 856.85 69.13
-1 16 0 47.87 25.55
0 16 0 1062.80 81.26
1 16 0 43.80 23.59
2 16 0 812.42 69.39
3 16 0 129.36 33.79
4 16 0 396.19 48.71
8 16 0 23.45 47.95
9 16 0 79.28 48.99
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7 13 8 26.05 42.34
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-6 14 8 1.97 26.63
-5 14 8 47.32 29.46
-4 14 8 166.40 41.90
-3 14 8 50.41 29.05
-2 14 8 298.33 49.85
-1 14 8 31.53 27.92
0 14 8 403.97 47.77
1 14 8 38.99 27.68
2 14 8 524.96 58.12
3 14 8 -9.86 23.52
4 14 8 379.69 55.84
5 14 8 -11.11 31.11
6 14 8 562.17 73.43
7 14 8 -1.05 40.31
-7 15 8 -15.88 30.57
-6 15 8 -18.89 26.11
-5 15 8 73.16 34.04
-4 15 8 -8.24 26.64
-3 15 8 229.45 50.47
-2 15 8 6.17 29.53
-1 15 8 328.44 46.02
0 15 8 20.16 25.92
1 15 8 479.90 55.87
2 15 8 32.25 32.35
3 15 8 494.53 60.02
4 15 8 7.82 35.86
5 15 8 636.83 75.75
6 15 8 -8.02 34.70
-6 16 8 5.11 32.78
-5 16 8 43.31 35.74
-4 16 8 39.75 30.80
-3 16 8 87.60 37.55
-2 16 8 89.99 37.45
-1 16 8 60.07 30.30
0 16 8 358.82 58.87
1 16 8 -3.51 24.78
2 16 8 392.72 53.20
3 16 8 -12.80 27.42
4 16 8 271.01 60.97
5 16 8 17.56 39.14
6 16 8 376.13 80.49
-5 17 8 16.21 33.11
-4 17 8 82.74 38.28
-3 17 8 -10.78 24.35
-2 17 8 92.43 40.07
-1 17 8 -16.96 23.85
0 17 8 40.67 29.36
1 17 8 0.28 25.85
2 17 8 -15.81 28.42
3 17 8 2.18 30.18
4 17 8 3.70 32.28
5 17 8 13.90 41.25
-4 18 8 66.55 39.01
-3 18 8 151.82 43.64
-2 18 8 64.70 39.05
-1 18 8 94.28 39.69
0 18 8 68.35 35.04
1 18 8 34.37 34.97
2 18 8 111.68 43.99
3 18 8 5.02 35.35
4 18 8 122.58 53.26
-3 19 8 143.38 43.22
-2 19 8 59.52 35.25
-1 19 8 303.52 57.01
0 19 8 2.77 26.65
1 19 8 386.49 55.19
2 19 8 12.87 34.65
0 18 -9 250.30 56.80
-1 18 -9 87.44 44.70
-2 18 -9 194.79 63.39
-5 -17 9 143.52 67.67
-4 -17 9 41.45 55.72
0 17 -9 -7.90 33.76
-1 17 -9 304.26 63.28
-2 17 -9 -3.86 41.25
-3 17 -9 56.18 48.68
-6 -16 9 72.07 62.93
-5 -16 9 13.14 57.02
-4 -16 9 45.68 54.22
-3 -16 9 16.21 53.70
-2 -16 9 162.65 59.31
0 16 -9 85.72 37.20
-2 16 -9 35.56 42.04
-3 16 -9 154.65 55.59
-4 16 -9 -5.64 42.31
-6 -15 9 4.69 56.40
-5 -15 9 -4.42 53.07
-4 -15 9 2037.31 148.53
-3 -15 9 -45.29 45.63
-2 -15 9 203.64 61.60
-1 -15 9 43.54 45.86
0 -15 9 229.82 61.09
0 15 -9 192.13 47.30
-1 15 -9 45.05 37.88
-2 15 -9 354.08 66.43
-3 15 -9 -9.60 34.91
-4 15 -9 482.04 66.91
-5 15 -9 12.56 42.17
-7 -14 9 21.05 58.30
-6 -14 9 56.21 57.85
-5 -14 9 49.17 51.53
-4 -14 9 84.65 54.14
-3 -14 9 -24.59 48.18
-2 -14 9 81.47 51.68
-1 -14 9 250.47 63.62
0 -14 9 125.70 47.13
0 14 -9 69.76 36.09
-1 14 -9 243.68 51.01
1 -14 9 409.62 65.41
-2 14 -9 57.62 40.57
-3 14 -9 338.40 66.04
-4 14 -9 39.53 46.72
-5 14 -9 609.82 76.23
-6 14 -9 2.32 48.67
-7 -13 9 49.21 49.09
-6 -13 9 21.11 54.61
-5 -13 9 317.60 74.15
-4 -13 9 26.95 54.12
-3 -13 9 425.37 74.63
-2 -13 9 31.85 44.65
-1 -13 9 292.62 60.73
0 -13 9 331.43 63.95
0 13 -9 128.67 39.17
1 -13 9 312.51 59.98
-1 13 -9 264.34 52.15
2 -13 9 67.30 47.24
-2 13 -9 34.23 32.68
-3 13 -9 120.35 44.61
3 -13 9 133.90 51.68
-4 13 -9 110.84 50.57
-5 13 -9 -33.70 39.32
-6 13 -9 41.72 43.93
-7 -12 9 150.41 64.81
-6 -12 9 286.40 69.93
-5 -12 9 6.67 51.90
-4 -12 9 466.35 77.22
-3 -12 9 33.02 47.60
-2 -12 9 503.92 60.20
-1 -12 9 41.50 39.66
0 12 -9 446.81 49.97
0 -12 9 423.13 52.35
1 -12 9 14.83 38.84
-1 12 -9 18.40 30.76
-2 12 -9 196.65 46.69
3 -12 9 70.10 46.58
-3 12 -9 9.20 35.33
4 -12 9 154.58 55.12
-4 12 -9 84.83 46.17
-5 12 -9 22.06 41.69
-6 12 -9 -11.14 40.60
-7 12 -9 -11.25 36.91
-8 -11 9 69.63 47.52
-7 -11 9 -10.70 51.18
-6 -11 9 -6.60 39.49
-5 -11 9 104.08 53.26
-4 -11 9 20.98 45.47
-3 -11 9 98.21 51.39
-2 -11 9 200.81 52.91
-1 -11 9 135.25 43.69
0 -11 9 62.54 39.38
0 11 -9 61.98 31.52
1 -11 9 99.91 42.26
2 -11 9 370.35 63.09
-2 11 -9 385.04 59.64
-3 11 -9 115.13 44.84
3 -11 9 163.65 52.25
4 -11 9 274.72 51.76
-4 11 -9 384.50 66.98
-5 11 -9 -10.39 32.54
5 -11 9 52.03 43.33
-6 11 -9 191.83 58.54
6 -11 9 256.77 56.45
-7 11 -9 9.39 43.03
-8 -10 9 -10.55 45.18
-7 -10 9 -5.71 51.25
-6 -10 9 -4.89 39.98
-5 -10 9 27.13 40.56
-4 -10 9 50.49 46.61
-3 -10 9 101.18 44.79
-2 -10 9 31.90 40.68
-1 -10 9 300.48 57.70
0 -10 9 -19.70 32.66
0 10 -9 15.21 22.92
2 -10 9 0.93 38.29
-2 10 -9 -11.71 25.51
3 -10 9 796.75 72.97
-3 10 -9 797.95 75.04
4 -10 9 20.28 34.92
-4 10 -9 35.54 37.60
5 -10 9 522.63 60.02
-5 10 -9 521.58 61.86
-6 10 -9 -28.14 31.24
6 -10 9 -10.22 40.07
-7 10 -9 397.63 72.14
7 -10 9 496.93 62.33
-8 -9 9 27.08 48.95
-7 -9 9 31.12 55.78
-6 -9 9 10.59 37.61
-5 -9 9 171.24 58.56
-4 -9 9 30.52 38.37
-3 -9 9 190.47 52.42
-2 -9 9 106.80 45.16
-1 -9 9 259.33 52.88
0 -9 9 301.53 54.97
0 9 -9 233.94 41.65
-1 9 -9 202.98 42.40
1 -9 9 207.81 50.68
-2 9 -9 433.04 52.06
2 -9 9 458.06 53.36
3 -9 9 106.23 43.71
-3 9 -9 105.08 37.36
4 -9 9 412.70 53.15
-4 9 -9 354.41 60.90
-5 9 -9 21.37 35.21
5 -9 9 -5.19 37.96
6 -9 9 461.93 58.04
-6 9 -9 320.40 62.98
7 -9 9 -1.17 32.73
-7 9 -9 -2.12 37.61
8 -9 9 281.90 64.09
-8 9 -9 278.88 66.17
-9 -8 9 -5.16 46.88
-8 -8 9 111.89 56.39
-7 -8 9 18.60 40.73
-6 -8 9 162.79 52.58
-5 -8 9 -24.29 40.18
-4 -8 9 288.08 61.14
-3 -8 9 25.47 33.40
-2 -8 9 370.63 48.09
-1 -8 9 24.78 33.45
1 8 -9 44.19 23.18
0 8 -9 442.70 45.44
0 -8 9 414.84 50.16
1 -8 9 98.46 38.44
-1 8 -9 101.18 34.20
2 -8 9 384.11 63.91
-2 8 -9 353.34 55.28
3 -8 9 56.58 37.60
-3 8 -9 40.81 33.90
4 -8 9 195.13 48.96
-4 8 -9 127.28 39.58
5 -8 9 132.67 43.99
-5 8 -9 123.45 43.94
6 -8 9 -10.22 38.93
-6 8 -9 39.86 38.77
-7 8 -9 72.25 43.58
8 -8 9 0.29 45.75
-8 8 -9 -7.82 38.95
-9 -7 9 61.57 46.73
-8 -7 9 40.39 49.84
-7 -7 9 101.71 52.27
-6 -7 9 30.29 41.93
-5 -7 9 279.43 61.71
-4 -7 9 22.67 39.50
-3 -7 9 411.13 63.33
-2 -7 9 68.20 33.30
1 7 -9 514.43 46.59
-1 -7 9 561.11 55.70
0 -7 9 10.82 32.93
0 7 -9 33.50 25.08
-1 7 -9 448.09 48.78
1 -7 9 489.90 52.91
-2 7 -9 35.75 31.97
2 -7 9 5.89 33.30
-3 7 -9 196.14 45.28
3 -7 9 283.73 57.61
-4 7 -9 55.36 35.46
4 -7 9 43.55 43.27
5 -7 9 56.67 43.21
-5 7 -9 62.16 33.93
-6 7 -9 -34.01 25.58
6 -7 9 22.09 36.80
-7 7 -9 23.77 35.64
7 -7 9 -20.82 37.71
8 -7 9 0.29 42.70
-8 7 -9 -0.19 38.50
-9 -6 9 63.20 56.40
-8 -6 9 13.59 38.38
-7 -6 9 37.54 49.30
-7 -6 9 9.84 25.24
-6 -6 9 104.59 50.62
-6 -6 9 142.79 37.28
-5 -6 9 -5.83 39.39
-4 -6 9 278.65 57.38
-3 -6 9 234.69 46.42
-2 -6 9 327.31 54.91
-1 -6 9 255.80 44.93
1 6 -9 197.11 32.66
0 6 -9 300.36 43.46
0 -6 9 362.33 55.47
-1 6 -9 269.81 37.93
1 -6 9 324.21 56.01
2 -6 9 191.55 42.67
-2 6 -9 117.32 35.14
-3 6 -9 364.05 48.96
3 -6 9 481.29 54.53
-4 6 -9 70.07 35.54
4 -6 9 98.83 43.89
5 -6 9 305.27 60.02
-5 6 -9 280.55 52.81
-6 6 -9 -17.75 31.11
6 -6 9 9.85 31.94
-7 6 -9 337.34 59.78
7 -6 9 261.71 65.09
8 -6 9 -46.35 38.51
9 -6 9 226.83 63.55
-9 -5 9 39.97 51.14
-8 -5 9 8.19 28.12
-8 -5 9 -13.99 46.69
-7 -5 9 4.85 25.66
-7 -5 9 2.04 42.81
-6 -5 9 156.16 53.27
-6 -5 9 13.95 26.24
-5 -5 9 3.53 22.29
-5 -5 9 8.07 39.43
-4 -5 9 63.57 40.51
-3 -5 9 141.11 45.05
-2 -5 9 200.24 41.54
1 5 -9 19.21 18.24
-1 -5 9 1.82 27.49
0 5 -9 332.32 40.17
0 -5 9 565.31 53.54
1 -5 9 51.65 33.78
-1 5 -9 21.93 24.15
-2 5 -9 979.01 78.22
2 -5 9 1050.08 80.23
-3 5 -9 75.42 32.84
3 -5 9 61.51 37.06
-4 5 -9 808.74 75.27
4 -5 9 1019.01 81.01
5 -5 9 14.69 36.02
-5 5 -9 25.60 27.22
6 -5 9 658.52 65.93
-6 5 -9 595.16 64.76
7 -5 9 -7.82 40.52
8 -5 9 583.55 69.58
9 -5 9 21.55 36.14
10 4 -9 -3.25 9.42
-10 -4 9 4.33 32.67
-9 -4 9 -2.82 50.59
-9 -4 9 17.25 33.81
-8 -4 9 47.00 32.18
-8 -4 9 41.36 50.27
-7 -4 9 -7.25 27.88
-7 -4 9 46.73 40.25
-6 -4 9 114.24 36.20
-6 -4 9 94.29 50.03
-5 -4 9 12.74 22.34
-5 -4 9 33.62 36.61
-4 -4 9 216.46 31.98
-4 -4 9 308.98 57.19
-3 -4 9 193.25 45.51
-2 -4 9 301.77 42.35
1 4 -9 221.32 28.57
0 -4 9 252.43 44.39
0 4 -9 184.68 32.79
1 -4 9 470.74 50.65
-1 4 -9 348.27 41.86
2 -4 9 227.96 44.50
-2 4 -9 241.40 44.19
3 -4 9 852.53 72.32
-3 4 -9 759.52 69.18
4 -4 9 -5.10 31.40
-4 4 -9 -9.16 24.33
-5 4 -9 859.17 73.45
5 -4 9 695.39 70.59
6 -4 9 -14.01 29.80
7 -4 9 537.66 64.79
8 -4 9 41.92 51.07
9 -4 9 169.88 60.73
10 3 -9 0.85 8.41
-10 -3 9 16.35 35.11
-9 -3 9 31.86 48.73
-9 -3 9 73.51 36.54
-8 -3 9 16.11 32.15
-8 -3 9 20.23 47.47
-7 -3 9 166.07 42.81
-7 -3 9 154.99 54.13
-6 -3 9 61.65 45.93
-6 -3 9 9.32 25.12
-5 -3 9 335.76 42.28
-5 -3 9 393.79 66.40
-4 -3 9 60.44 25.13
-4 -3 9 86.63 39.79
-3 -3 9 466.18 52.28
-2 -3 9 139.38 40.09
-1 -3 9 597.23 55.13
0 3 -9 105.94 27.98
0 -3 9 161.16 38.83
2 -3 9 314.68 51.74
-2 3 -9 312.75 49.20
3 -3 9 258.86 51.03
4 -3 9 52.48 36.89
5 -3 9 -25.07 32.74
6 -3 9 89.00 45.38
7 -3 9 11.62 44.39
8 -3 9 136.59 55.41
9 -3 9 52.46 49.60
-10 -2 9 32.63 39.30
10 2 -9 0.95 6.27
-9 -2 9 -1.82 26.96
-9 -2 9 6.18 46.30
-8 -2 9 65.27 33.16
-8 -2 9 54.28 45.66
-7 -2 9 41.29 45.96
-7 -2 9 22.94 25.97
-6 -2 9 315.67 62.79
-6 -2 9 306.72 50.98
-5 -2 9 28.05 25.29
-5 -2 9 57.52 35.95
-4 -2 9 477.24 46.40
-4 -2 9 405.48 49.58
-3 -2 9 38.75 22.87
-3 -2 9 54.33 34.25
-2 -2 9 649.71 59.21
-1 -2 9 49.05 31.41
0 -2 9 629.31 57.95
1 -2 9 239.30 44.42
2 -2 9 1290.76 94.73
3 -2 9 346.93 56.02
4 -2 9 226.75 50.48
5 -2 9 192.27 52.65
6 -2 9 53.12 41.77
7 -2 9 48.58 38.58
8 -2 9 -16.77 38.84
9 -2 9 83.52 47.71
10 1 -9 5.84 9.60
-10 -1 9 7.96 34.13
-9 -1 9 50.06 38.44
-9 -1 9 30.77 39.05
-8 -1 9 6.11 31.44
-8 -1 9 35.48 45.40
-7 -1 9 128.19 46.39
-7 -1 9 128.42 38.71
-6 -1 9 23.12 42.17
-6 -1 9 22.50 27.42
-5 -1 9 241.79 56.19
-5 -1 9 205.99 40.20
-4 -1 9 26.90 21.41
-4 -1 9 64.12 36.61
-3 -1 9 258.23 40.53
-3 -1 9 310.98 49.05
-2 -1 9 125.07 36.12
-2 -1 9 79.72 24.80
-1 -1 9 338.56 51.07
0 -1 9 546.87 53.95
1 -1 9 326.15 51.10
2 -1 9 388.97 47.83
3 -1 9 121.37 37.57
4 -1 9 572.17 57.50
5 -1 9 57.52 35.53
6 -1 9 422.60 53.35
7 -1 9 13.26 43.53
8 -1 9 237.95 58.36
9 -1 9 27.90 51.38
10 0 -9 -1.83 7.65
-10 0 9 -4.87 28.55
-9 0 9 30.70 33.71
-8 0 9 12.05 28.47
-8 0 9 -28.22 37.03
-7 0 9 -15.93 25.41
-7 0 9 28.74 40.58
-6 0 9 10.91 27.52
-6 0 9 2.95 39.44
-5 0 9 37.28 39.09
-5 0 9 20.82 24.95
-4 0 9 15.82 31.43
-4 0 9 15.14 21.95
-3 0 9 83.78 35.45
-3 0 9 88.46 26.99
-2 0 9 17.60 27.68
-2 0 9 16.26 17.50
-1 0 9 348.75 43.41
0 0 9 -7.21 22.27
1 0 9 512.03 50.60
2 0 9 36.63 28.62
3 0 9 1167.51 88.66
4 0 9 19.23 35.06
5 0 9 871.04 76.72
6 0 9 -30.82 34.01
7 0 9 413.73 56.45
8 0 9 -12.95 41.74
9 0 9 774.99 83.54
-10 1 9 13.93 36.06
-9 1 9 13.67 40.74
-9 1 9 38.64 34.43
-8 1 9 22.43 42.09
-8 1 9 5.70 27.39
-7 1 9 99.68 37.86
-7 1 9 130.36 50.27
-6 1 9 31.30 25.87
-6 1 9 21.93 37.04
-5 1 9 294.79 56.41
-5 1 9 246.31 45.82
-4 1 9 90.08 35.60
-4 1 9 -0.05 20.73
-3 1 9 198.58 36.72
-3 1 9 304.57 47.40
-2 1 9 62.83 31.09
-2 1 9 105.07 27.60
-1 1 9 255.97 45.09
-1 1 9 214.60 29.18
0 1 9 523.57 51.41
1 1 9 239.52 42.17
2 1 9 385.58 43.90
3 1 9 100.82 30.09
4 1 9 745.94 68.08
5 1 9 57.15 36.42
6 1 9 447.38 55.76
7 1 9 -12.17 28.97
8 1 9 344.94 72.05
9 1 9 54.22 49.84
-10 2 9 48.16 36.69
-9 2 9 -5.94 28.37
-8 2 9 77.62 36.06
-8 2 9 102.96 48.74
-7 2 9 115.40 38.31
-7 2 9 25.82 41.60
-6 2 9 338.17 59.09
-6 2 9 292.17 52.48
-5 2 9 33.31 30.49
-5 2 9 73.28 36.95
-4 2 9 453.42 48.83
-4 2 9 470.79 52.06
-3 2 9 19.39 28.19
-3 2 9 26.32 22.50
-2 2 9 471.64 47.14
-2 2 9 439.76 43.80
-1 2 9 65.09 31.63
-1 2 9 31.78 19.63
0 2 9 575.07 47.66
0 2 9 573.35 53.40
1 2 9 265.63 47.92
2 2 9 698.00 61.91
3 2 9 301.91 42.63
4 2 9 121.84 33.51
5 2 9 256.53 50.74
6 2 9 57.74 34.84
7 2 9 78.29 39.97
8 2 9 8.03 39.02
9 2 9 110.27 54.79
-10 3 9 31.87 37.03
-9 3 9 72.52 39.89
-8 3 9 36.43 31.46
-7 3 9 185.25 49.56
-7 3 9 91.66 35.20
-6 3 9 12.01 24.88
-6 3 9 30.89 35.42
-5 3 9 290.58 43.10
-5 3 9 468.78 62.89
-4 3 9 67.27 34.53
-4 3 9 59.40 28.08
-3 3 9 418.19 46.12
-3 3 9 509.32 50.19
-2 3 9 122.92 29.84
-2 3 9 159.87 35.68
-1 3 9 525.15 48.46
-1 3 9 520.01 46.69
0 3 9 154.72 34.61
0 3 9 124.12 27.09
1 3 9 324.50 33.72
1 3 9 296.36 40.39
2 3 9 287.97 49.27
3 3 9 160.72 45.23
4 3 9 44.95 32.04
5 3 9 39.08 30.88
6 3 9 91.70 39.91
7 3 9 -28.96 30.66
8 3 9 209.92 61.82
-10 4 9 4.93 36.55
-9 4 9 -7.11 29.60
-8 4 9 24.61 33.23
-7 4 9 26.58 29.70
-6 4 9 159.78 43.65
-6 4 9 110.94 36.57
-5 4 9 31.58 28.79
-5 4 9 74.65 33.96
-4 4 9 441.83 57.30
-4 4 9 269.43 46.77
-3 4 9 172.03 35.99
-3 4 9 223.98 42.83
-2 4 9 308.02 38.33
-2 4 9 273.12 35.41
-1 4 9 248.68 33.38
-1 4 9 286.88 37.31
0 4 9 191.96 33.03
0 4 9 226.72 39.82
1 4 9 303.26 35.67
1 4 9 355.72 41.73
2 4 9 265.82 47.66
3 4 9 596.18 58.07
4 4 9 -14.96 23.64
5 4 9 659.78 63.13
6 4 9 12.29 32.87
7 4 9 558.17 63.07
8 4 9 22.48 46.04
-10 5 9 -12.07 28.66
-9 5 9 -13.16 30.56
-8 5 9 -25.63 25.80
-7 5 9 0.94 23.28
-6 5 9 1.36 22.07
-5 5 9 -21.28 22.56
-4 5 9 110.76 36.41
-4 5 9 63.94 30.60
-3 5 9 19.30 29.24
-3 5 9 7.18 21.36
-2 5 9 205.57 36.70
-2 5 9 237.69 40.25
-1 5 9 18.95 23.71
-1 5 9 10.12 19.24
0 5 9 410.97 41.74
0 5 9 320.95 38.29
1 5 9 20.03 23.20
1 5 9 21.02 18.58
2 5 9 980.72 73.01
2 5 9 953.19 73.12
3 5 9 108.16 34.55
4 5 9 920.94 76.10
5 5 9 -8.69 32.07
6 5 9 781.47 75.56
7 5 9 17.29 40.84
8 5 9 558.16 69.40
-10 6 9 20.35 34.92
-9 6 9 2.53 32.85
-8 6 9 36.11 32.70
-7 6 9 1.78 25.36
-6 6 9 72.37 35.16
-5 6 9 4.20 25.00
-4 6 9 256.18 44.55
-3 6 9 243.37 43.98
-3 6 9 323.24 46.52
-2 6 9 348.31 46.59
-2 6 9 241.99 36.23
-1 6 9 256.05 40.43
-1 6 9 175.12 34.41
0 6 9 277.39 35.24
0 6 9 216.32 32.16
1 6 9 221.04 31.62
1 6 9 271.11 36.07
2 6 9 157.14 38.99
2 6 9 130.77 29.67
3 6 9 438.97 44.93
3 6 9 416.54 47.44
4 6 9 112.63 41.58
5 6 9 375.28 62.97
6 6 9 -26.90 36.66
7 6 9 497.51 81.00
8 6 9 12.52 44.16
-9 7 9 78.26 43.60
-8 7 9 2.40 30.66
-7 7 9 155.06 46.31
-6 7 9 35.58 27.43
-5 7 9 299.16 52.72
-4 7 9 22.90 27.01
-3 7 9 344.30 41.95
-2 7 9 59.73 25.90
-1 7 9 542.36 51.91
-1 7 9 524.48 48.21
0 7 9 13.61 19.70
0 7 9 21.13 23.24
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;
_shelx_hkl_checksum 18569
_shelx_res_file
;
TITL 150917a in P2(1)/n
150917a_sq.res
created by SHELXL-2018/1 at 00:33:06 on 09-Dec-2018
CELL 0.71073 9.4469 17.8037 11.3621 90.000 94.319 90.000
ZERR 4.00 0.0009 0.0018 0.0012 0.000 0.001 0.000
LATT 1
SYMM 0.5-X, 0.5+Y, 0.5-Z
SFAC C H N O Sm
UNIT 56 68 4 32 4
OMIT -1 1 2
OMIT 0 0 2
OMIT -2 3 3
OMIT -1 2 3
OMIT 2 1 0
OMIT -10 2 1
OMIT -2 6 4
OMIT -3 2 1
OMIT 0 1 3
OMIT -5 7 6
OMIT 1 2 0
OMIT 4 2 0
OMIT 0 4 1
OMIT -2 2 2
OMIT 1 1 1
OMIT -1 1 1
OMIT 10 3 0
OMIT -11 2 2
OMIT 2 6 1
OMIT 0 5 2
OMIT 3 6 3
OMIT 2 2 1
OMIT 3 2 1
OMIT 1 8 12
OMIT -4 6 5
OMIT 3 3 0
OMIT -2 5 6
OMIT 0 4 3
OMIT -1.00 50.04
L.S. 32
ACTA
BOND
FMAP 2
PLAN 2
dfix 1.45 0.01 c4 c4_$1
eqiv $1 2-x, 1-y, 1-z
DFIX 1.24 0.01 C12 O8
DFIX 1.47 0.01 N1 C14 N1 C15
DFIX 2.49 0.01 C14 C15
DFIX 2.45 0.01 C12 C14 C12 C14
DFIX 1.50 0.01 C12 C13
DFIX 1.33 0.01 C12 N1
simu 0.01 0.03 3.8 $c
flat 0.02 C2 C3 C4 C5 C6 C7
isor 0.01
SADI 0.01 N1 C12 N1 C15 N1 C14
dfix 1.50 0.01 n1 c14 n1 c15
eadp o8 c12
FREE C15 C14
FREE C15 C12
FREE O8 N1
FREE Sm1 C9
FREE Sm1 C1
FREE C4 C15
FREE O8 C15
ABIN
TEMP 25
WGHT 0.080000 7.423100
FVAR 0.35454
N1 3 0.576033 0.183425 0.672748 11.00000 0.12415 0.13179 =
0.13689 0.00387 0.00806 0.00667
O1 4 0.941547 0.238019 0.514698 11.00000 0.06244 0.03091 =
0.05193 -0.00656 -0.03154 0.00330
O2 4 1.085813 0.214171 0.670741 11.00000 0.05971 0.02289 =
0.04082 -0.00242 -0.02349 0.00507
O3 4 1.176056 0.034165 0.672106 11.00000 0.07547 0.03000 =
0.04986 -0.00390 -0.03626 -0.00024
O4 4 1.165568 -0.086061 0.608279 11.00000 0.06470 0.02494 =
0.04025 -0.00344 -0.02670 0.00205
O5 4 1.181061 0.135939 0.448341 11.00000 0.08926 0.03891 =
0.07577 -0.00837 0.02690 -0.01733
O6 4 1.110922 0.019821 0.418192 11.00000 0.05403 0.03300 =
0.05485 -0.00592 0.01294 -0.01297
O7 4 0.959812 0.086410 0.805665 11.00000 0.20484 0.15148 =
0.24286 -0.00489 0.02060 -0.04079
AFIX 3
H7B 2 0.996711 0.042940 0.812685 11.00000 -1.20000
H7C 2 0.871131 0.077730 0.802595 11.00000 -1.20000
AFIX 0
O8 4 0.772466 0.128880 0.655668 11.00000 0.10669 0.10238 =
0.11597 -0.02218 0.03109 0.00722
SM1 5 0.983069 0.101718 0.570241 11.00000 0.04379 0.01640 =
0.03614 -0.00424 -0.01559 0.00341
C1 1 1.026218 0.259311 0.598524 11.00000 0.05315 0.03737 =
0.04508 -0.00560 -0.00658 0.00361
AFIX 66
C2 1 1.057080 0.343934 0.611365 11.00000 0.04602 0.02792 =
0.03417 0.00154 -0.01345 0.00227
C3 1 0.997344 0.396382 0.531733 11.00000 0.04900 0.03243 =
0.03669 0.00031 -0.01880 -0.00230
AFIX 43
H3 2 0.934790 0.380859 0.469350 11.00000 -1.20000
AFIX 65
C4 1 1.031103 0.472030 0.545340 11.00000 0.04705 0.03220 =
0.03489 0.00836 -0.01893 -0.00105
C5 1 1.124597 0.495231 0.638578 11.00000 0.04668 0.02869 =
0.03850 -0.00080 -0.02029 -0.00239
AFIX 43
H5 2 1.147183 0.545845 0.647681 11.00000 -1.20000
AFIX 65
C6 1 1.184334 0.442784 0.718211 11.00000 0.04736 0.03117 =
0.03654 0.00094 -0.01719 0.00101
C7 1 1.150577 0.367136 0.704605 11.00000 0.04768 0.03353 =
0.03601 0.00202 -0.01513 0.00148
AFIX 43
H7 2 1.190545 0.332046 0.757884 11.00000 -1.20000
AFIX 0
C8 1 1.211157 -0.035137 0.677933 11.00000 0.05614 0.03592 =
0.04921 0.00204 -0.00895 -0.00387
C9 1 1.198863 0.074437 0.397057 11.00000 0.06975 0.04930 =
0.06027 -0.00107 0.01702 -0.01065
C10 1 1.319648 0.055642 0.326306 11.00000 0.12957 0.12803 =
0.13388 -0.02162 0.04133 -0.01452
AFIX 137
H10A 2 1.297538 0.070500 0.245797 11.00000 -1.50000
H10B 2 1.336558 0.002489 0.329685 11.00000 -1.50000
H10C 2 1.403055 0.081768 0.357628 11.00000 -1.50000
AFIX 0
C12 1 0.712391 0.168436 0.725990 11.00000 0.10669 0.10238 =
0.11597 -0.02218 0.03109 0.00722
C13 1 0.750887 0.204301 0.842943 11.00000 0.17129 0.17363 =
0.18835 -0.04849 0.03682 0.00901
AFIX 137
H13A 2 0.713251 0.174928 0.904201 11.00000 -1.50000
H13B 2 0.711806 0.254060 0.843608 11.00000 -1.50000
H13C 2 0.852337 0.206956 0.856156 11.00000 -1.50000
AFIX 0
C14 1 0.531202 0.140078 0.566535 11.00000 0.17985 0.19407 =
0.17983 -0.01738 0.03209 0.01038
AFIX 137
H14A 2 0.608508 0.109295 0.544837 11.00000 -1.50000
H14B 2 0.503644 0.173870 0.503059 11.00000 -1.50000
H14C 2 0.452132 0.108719 0.582240 11.00000 -1.50000
AFIX 0
C15 1 0.463653 0.226588 0.724348 11.00000 0.15644 0.17527 =
0.17017 -0.02503 0.03632 0.03920
AFIX 137
H15A 2 0.429071 0.198884 0.788757 11.00000 -1.50000
H15B 2 0.387217 0.235212 0.665338 11.00000 -1.50000
H15C 2 0.501182 0.273896 0.752692 11.00000 -1.50000
AFIX 0
HKLF 4
REM 150917a in P2(1)/n
REM R1 = 0.0666 for 2288 Fo > 4sig(Fo) and 0.0969 for all 3327 data
REM 204 parameters refined using 329 restraints
END
WGHT 0.0772 5.4061
REM Highest difference peak 1.784, deepest hole -1.674, 1-sigma level 0.187
Q1 1 1.0215 0.1001 0.4992 11.00000 0.05 1.78
Q2 1 0.9395 0.1004 0.6444 11.00000 0.05 1.11
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2 17 8 1.05 0.00
3 17 8 -0.28 0.00
4 17 8 -0.16 0.00
-4 18 8 -1.72 0.00
-3 18 8 -1.73 0.00
-2 18 8 -0.85 0.00
-1 18 8 -0.09 0.00
0 18 8 -1.65 0.00
1 18 8 1.71 0.00
2 18 8 -1.23 0.00
3 18 8 0.54 0.00
-3 19 8 -1.40 0.00
-2 19 8 -1.77 0.00
-1 19 8 0.40 0.00
0 19 8 0.75 0.00
1 19 8 -1.89 0.00
2 19 8 1.00 0.00
-9 0 9 -4.09 0.00
9 0 9 1.17 0.00
-10 1 9 -1.41 0.00
-9 1 9 -1.14 0.00
8 1 9 -0.80 0.00
9 1 9 -0.17 0.00
-10 2 9 -0.06 0.00
-9 2 9 -1.21 0.00
8 2 9 -0.44 0.00
9 2 9 -1.75 0.00
-10 3 9 -1.62 0.00
-9 3 9 0.54 0.00
8 3 9 -0.80 0.00
9 3 9 -1.49 0.00
-10 4 9 -0.79 0.00
-9 4 9 -1.25 0.00
8 4 9 -2.01 0.00
9 4 9 -0.13 0.00
-9 5 9 0.04 0.00
8 5 9 -0.16 0.00
-9 6 9 1.66 0.00
8 6 9 1.32 0.00
-9 7 9 -0.12 0.00
7 7 9 0.00 0.00
8 7 9 0.74 0.00
-9 8 9 0.11 0.00
-8 8 9 0.29 0.00
7 8 9 0.86 0.00
8 8 9 -0.15 0.00
-9 9 9 -0.49 0.00
-8 9 9 1.73 0.00
7 9 9 -0.40 0.00
-8 10 9 -0.70 0.00
6 10 9 -1.12 0.00
7 10 9 0.95 0.00
-8 11 9 0.34 0.00
-7 11 9 -0.17 0.00
6 11 9 2.01 0.00
7 11 9 -0.02 0.00
-8 12 9 -1.00 0.00
-7 12 9 -0.21 0.00
5 12 9 1.53 0.00
6 12 9 1.46 0.00
-7 13 9 0.25 0.00
-6 13 9 -2.39 0.00
5 13 9 2.12 0.00
6 13 9 0.18 0.00
-6 14 9 0.70 0.00
-5 14 9 -0.49 0.00
4 14 9 0.07 0.00
5 14 9 -0.55 0.00
-6 15 9 0.20 0.00
-5 15 9 0.26 0.00
-4 15 9 1.50 0.00
3 15 9 -0.91 0.00
4 15 9 0.58 0.00
5 15 9 -0.81 0.00
-5 16 9 0.08 0.00
-4 16 9 -2.29 0.00
-3 16 9 0.70 0.00
-2 16 9 -1.63 0.00
-1 16 9 -1.08 0.00
0 16 9 -0.63 0.00
1 16 9 0.96 0.00
2 16 9 -0.04 0.00
3 16 9 1.08 0.00
4 16 9 -1.57 0.00
-4 17 9 -0.34 0.00
-3 17 9 -2.48 0.00
-2 17 9 0.25 0.00
-1 17 9 -0.61 0.00
0 17 9 -0.71 0.00
1 17 9 0.30 0.00
2 17 9 0.42 0.00
3 17 9 -0.82 0.00
-2 18 9 -2.33 0.00
-1 18 9 0.06 0.00
0 18 9 0.51 0.00
1 18 9 -0.99 0.00
8 0 10 -2.17 0.00
-9 1 10 -1.58 0.00
7 1 10 -1.92 0.00
8 1 10 1.09 0.00
-9 2 10 -0.54 0.00
7 2 10 0.14 0.00
8 2 10 -0.46 0.00
-9 3 10 -0.78 0.00
7 3 10 0.11 0.00
8 3 10 -1.40 0.00
-9 4 10 0.52 0.00
-8 4 10 0.31 0.00
7 4 10 0.11 0.00
8 4 10 -0.30 0.00
-9 5 10 0.54 0.00
-8 5 10 -0.21 0.00
7 5 10 -0.68 0.00
8 5 10 0.10 0.00
-9 6 10 0.20 0.00
-8 6 10 0.57 0.00
7 6 10 0.34 0.00
-8 7 10 -0.07 0.00
6 7 10 -0.95 0.00
7 7 10 1.74 0.00
-8 8 10 1.64 0.00
-7 8 10 1.67 0.00
6 8 10 0.14 0.00
7 8 10 0.27 0.00
-8 9 10 0.54 0.00
-7 9 10 2.32 0.00
6 9 10 -0.82 0.00
7 9 10 -0.12 0.00
-8 10 10 0.61 0.00
-7 10 10 -1.75 0.00
5 10 10 -1.70 0.00
6 10 10 0.25 0.00
-7 11 10 -0.56 0.00
-6 11 10 0.22 0.00
5 11 10 1.58 0.00
6 11 10 -0.28 0.00
-7 12 10 0.46 0.00
-6 12 10 0.06 0.00
-5 12 10 0.35 0.00
4 12 10 1.37 0.00
5 12 10 0.54 0.00
-6 13 10 1.74 0.00
-5 13 10 -2.25 0.00
-4 13 10 0.70 0.00
3 13 10 -0.65 0.00
4 13 10 0.37 0.00
5 13 10 0.58 0.00
-5 14 10 1.07 0.00
-4 14 10 0.97 0.00
-3 14 10 0.86 0.00
1 14 10 -1.58 0.00
2 14 10 -0.94 0.00
3 14 10 -1.30 0.00
4 14 10 -0.13 0.00
-5 15 10 0.30 0.00
-4 15 10 -0.28 0.00
-3 15 10 -0.52 0.00
-2 15 10 -1.43 0.00
-1 15 10 -2.31 0.00
0 15 10 -0.56 0.00
1 15 10 -0.83 0.00
2 15 10 -1.72 0.00
3 15 10 0.83 0.00
-3 16 10 -3.07 0.00
-2 16 10 -0.96 0.00
-1 16 10 0.34 0.00
0 16 10 -1.24 0.00
1 16 10 -0.90 0.00
2 16 10 0.94 0.00
-2 17 10 -1.53 0.00
-1 17 10 -0.24 0.00
0 17 10 0.01 0.00
7 0 11 -1.37 0.00
-8 1 11 0.51 0.00
6 1 11 0.03 0.00
7 1 11 0.17 0.00
-8 2 11 0.08 0.00
6 2 11 3.04 0.00
7 2 11 -0.17 0.00
-8 3 11 0.80 0.00
6 3 11 -1.72 0.00
7 3 11 0.97 0.00
-8 4 11 -0.09 0.00
-7 4 11 -1.05 0.00
6 4 11 0.36 0.00
7 4 11 -1.22 0.00
-8 5 11 0.62 0.00
-7 5 11 -1.27 0.00
6 5 11 -0.22 0.00
7 5 11 0.44 0.00
-8 6 11 -0.36 0.00
-7 6 11 -0.64 0.00
6 6 11 -0.91 0.00
-8 7 11 0.86 0.00
-7 7 11 1.08 0.00
5 7 11 -0.52 0.00
6 7 11 1.33 0.00
-7 8 11 1.92 0.00
-6 8 11 2.14 0.00
5 8 11 0.42 0.00
6 8 11 -0.34 0.00
-7 9 11 0.20 0.00
-6 9 11 0.81 0.00
4 9 11 -0.40 0.00
5 9 11 -1.45 0.00
6 9 11 -1.32 0.00
-7 10 11 0.18 0.00
-6 10 11 -2.27 0.00
-5 10 11 3.03 0.00
4 10 11 -2.17 0.00
5 10 11 -0.89 0.00
-6 11 11 1.93 0.00
-5 11 11 -0.59 0.00
-4 11 11 3.75 0.00
3 11 11 -1.98 0.00
4 11 11 0.27 0.00
5 11 11 -1.31 0.00
-5 12 11 1.94 0.00
-4 12 11 -1.67 0.00
-3 12 11 1.35 0.00
1 12 11 0.10 0.00
2 12 11 -0.25 0.00
3 12 11 -0.30 0.00
4 12 11 -1.20 0.00
-5 13 11 -0.17 0.00
-4 13 11 0.06 0.00
-3 13 11 0.31 0.00
-2 13 11 0.50 0.00
-1 13 11 -1.39 0.00
0 13 11 0.31 0.00
1 13 11 -1.18 0.00
2 13 11 -0.55 0.00
3 13 11 -1.32 0.00
-4 14 11 0.59 0.00
-3 14 11 0.30 0.00
-2 14 11 -0.23 0.00
-1 14 11 -1.49 0.00
0 14 11 -0.93 0.00
1 14 11 0.07 0.00
2 14 11 -2.25 0.00
-3 15 11 -0.48 0.00
-2 15 11 -2.18 0.00
-1 15 11 0.25 0.00
0 15 11 -0.81 0.00
1 15 11 -1.61 0.00
-8 0 12 0.20 0.00
-6 0 12 2.41 0.00
6 0 12 1.53 0.00
-7 1 12 0.84 0.00
-6 1 12 -2.42 0.00
5 1 12 0.42 0.00
6 1 12 2.13 0.00
-7 2 12 -1.43 0.00
-6 2 12 -0.96 0.00
5 2 12 3.50 0.00
6 2 12 -0.43 0.00
-7 3 12 -1.06 0.00
-6 3 12 -1.26 0.00
5 3 12 0.17 0.00
6 3 12 1.50 0.00
-7 4 12 -1.15 0.00
-6 4 12 -0.92 0.00
4 4 12 -0.94 0.00
5 4 12 -1.17 0.00
6 4 12 -1.53 0.00
-7 5 12 0.30 0.00
-6 5 12 -1.27 0.00
4 5 12 -1.16 0.00
5 5 12 -1.89 0.00
6 5 12 -1.65 0.00
-7 6 12 -0.52 0.00
-6 6 12 -1.42 0.00
-5 6 12 -0.97 0.00
4 6 12 -0.21 0.00
5 6 12 -1.07 0.00
-6 7 12 1.17 0.00
-5 7 12 -1.37 0.00
3 7 12 1.18 0.00
4 7 12 -0.72 0.00
5 7 12 0.89 0.00
-6 8 12 0.50 0.00
-5 8 12 2.90 0.00
-4 8 12 -2.52 0.00
1 8 12 -1.89 0.00
3 8 12 0.00 0.00
4 8 12 1.51 0.00
5 8 12 -0.21 0.00
-6 9 12 0.85 0.00
-5 9 12 -0.73 0.00
-4 9 12 1.46 0.00
-3 9 12 -2.04 0.00
-1 9 12 -1.10 0.00
2 9 12 -1.01 0.00
3 9 12 0.85 0.00
4 9 12 -0.86 0.00
-5 10 12 -0.88 0.00
-4 10 12 0.54 0.00
-3 10 12 1.27 0.00
-2 10 12 -1.68 0.00
-1 10 12 -1.64 0.00
0 10 12 -0.87 0.00
1 10 12 0.52 0.00
2 10 12 0.57 0.00
3 10 12 -1.61 0.00
4 10 12 -0.62 0.00
-5 11 12 2.31 0.00
-4 11 12 0.00 0.00
-3 11 12 0.36 0.00
-2 11 12 -1.25 0.00
-1 11 12 -0.51 0.00
0 11 12 -0.28 0.00
1 11 12 -0.10 0.00
2 11 12 -0.26 0.00
3 11 12 -0.11 0.00
-4 12 12 1.59 0.00
-3 12 12 -0.98 0.00
-2 12 12 -0.11 0.00
-1 12 12 -0.85 0.00
0 12 12 1.22 0.00
1 12 12 0.08 0.00
2 12 12 -0.24 0.00
-3 13 12 0.32 0.00
-2 13 12 -0.11 0.00
-1 13 12 0.86 0.00
0 13 12 -0.66 0.00
1 13 12 0.97 0.00
-5 0 13 1.05 0.00
3 0 13 -0.64 0.00
5 0 13 -0.22 0.00
-6 1 13 -0.04 0.00
-5 1 13 -2.19 0.00
-4 1 13 -0.49 0.00
3 1 13 -1.51 0.00
4 1 13 -0.24 0.00
5 1 13 1.43 0.00
-6 2 13 -1.86 0.00
-5 2 13 -0.37 0.00
-4 2 13 -1.62 0.00
3 2 13 1.53 0.00
4 2 13 -0.63 0.00
5 2 13 0.88 0.00
-6 3 13 -1.20 0.00
-5 3 13 -0.48 0.00
-4 3 13 0.33 0.00
2 3 13 2.84 0.00
3 3 13 -1.25 0.00
4 3 13 0.99 0.00
-6 4 13 -0.10 0.00
-5 4 13 -0.32 0.00
-4 4 13 -0.44 0.00
2 4 13 -1.40 0.00
3 4 13 0.33 0.00
4 4 13 -0.51 0.00
-6 5 13 0.11 0.00
-5 5 13 -0.70 0.00
-4 5 13 -0.61 0.00
-3 5 13 -1.06 0.00
1 5 13 -1.63 0.00
2 5 13 0.24 0.00
3 5 13 -0.40 0.00
4 5 13 -1.06 0.00
-5 6 13 -1.02 0.00
-4 6 13 0.56 0.00
-3 6 13 1.46 0.00
-2 6 13 -1.77 0.00
-1 6 13 2.22 0.00
0 6 13 -3.41 0.00
1 6 13 0.34 0.00
2 6 13 -0.11 0.00
3 6 13 0.54 0.00
4 6 13 -0.52 0.00
-5 7 13 0.84 0.00
-4 7 13 0.28 0.00
-3 7 13 1.83 0.00
-2 7 13 1.62 0.00
-1 7 13 -1.42 0.00
0 7 13 2.71 0.00
1 7 13 -1.24 0.00
2 7 13 0.76 0.00
3 7 13 -0.01 0.00
-5 8 13 0.52 0.00
-4 8 13 1.54 0.00
-3 8 13 -0.77 0.00
-2 8 13 0.64 0.00
-1 8 13 1.42 0.00
0 8 13 -1.04 0.00
1 8 13 1.41 0.00
2 8 13 -0.96 0.00
3 8 13 0.84 0.00
-4 9 13 -1.33 0.00
-3 9 13 0.13 0.00
-2 9 13 -0.55 0.00
-1 9 13 -0.86 0.00
0 9 13 -0.06 0.00
1 9 13 -1.00 0.00
2 9 13 0.93 0.00
-3 10 13 -0.46 0.00
-2 10 13 -0.84 0.00
-1 10 13 -0.88 0.00
0 10 13 -0.66 0.00
1 10 13 0.48 0.00
-2 11 13 -0.76 0.00
-1 11 13 -1.01 0.00
0 11 13 1.10 0.00
-4 0 14 -0.22 0.00
-2 0 14 -1.40 0.00
0 0 14 -1.68 0.00
2 0 14 -1.89 0.00
-4 1 14 -1.15 0.00
-3 1 14 -1.39 0.00
-2 1 14 -1.61 0.00
-1 1 14 -1.06 0.00
0 1 14 -1.96 0.00
1 1 14 -0.47 0.00
2 1 14 -0.71 0.00
3 1 14 -0.84 0.00
-4 2 14 -0.60 0.00
-3 2 14 -1.17 0.00
-2 2 14 -0.71 0.00
-1 2 14 -2.66 0.00
0 2 14 0.43 0.00
1 2 14 -1.43 0.00
2 2 14 1.79 0.00
3 2 14 -0.51 0.00
-4 3 14 -0.42 0.00
-3 3 14 0.39 0.00
-2 3 14 -1.74 0.00
-1 3 14 0.11 0.00
0 3 14 -2.14 0.00
1 3 14 2.20 0.00
2 3 14 -0.47 0.00
-4 4 14 0.18 0.00
-3 4 14 -0.69 0.00
-2 4 14 1.55 0.00
-1 4 14 -3.52 0.00
0 4 14 0.57 0.00
1 4 14 -0.62 0.00
2 4 14 1.19 0.00
-4 5 14 0.86 0.00
-3 5 14 0.98 0.00
-2 5 14 -2.44 0.00
-1 5 14 1.95 0.00
0 5 14 -2.80 0.00
1 5 14 0.55 0.00
2 5 14 -0.28 0.00
-3 6 14 1.20 0.00
-2 6 14 2.17 0.00
-1 6 14 -2.48 0.00
0 6 14 2.37 0.00
1 6 14 -1.06 0.00
-2 7 14 0.63 0.00
-1 7 14 2.60 0.00
0 7 14 -0.87 0.00
0 0 0 0.00 0.00
# SQUEEZE RESULTS (Version = 290617)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 155 38 ' '
2 0.500 0.500 0.500 155 38 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 1 0 2.446
2 1 0 4.476
0 2 0 2.288
1 2 0 3.149
4 2 0 8.980
3 3 0 7.356
1 0 1 2.914
-1 1 1 2.938
0 1 1 2.131
1 1 1 3.131
-3 2 1 7.000
2 2 1 5.329
3 2 1 7.249
0 4 1 4.921
2 6 1 8.407
0 0 2 3.597
2 0 2 5.836
-1 1 2 4.214
-2 2 2 5.884
0 5 2 6.770
0 1 3 5.520
-1 2 3 6.112
-2 3 3 7.506
0 4 3 7.089
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details
)
TITL 150917a in P2(1)/n
CELL 9.4469 17.8037 11.3621 90.00 94.32 90.00
SPGR P21/n
# Solvent Accessible Volume = 310
# Electrons Found in S.A.V. = 74
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.327 0.702 0.570 ! 2.73 eA-3
C102 0.673 0.298 0.430 ! 2.73 eA-3
Q103 0.523 0.402-0.001 ! 1.98 eA-3
Q104 0.559 0.453 0.486 ! 1.84 eA-3
C105 0.445 0.566 0.391 ! 1.84 eA-3
Q106 0.991 1.005 0.916 ! 1.68 eA-3
Q107 0.413 0.513 0.422 ! 1.68 eA-3
Q108 0.071 0.985 0.070 ! 1.60 eA-3
Q109 0.662 0.580 0.910 ! 1.47 eA-3
Q110 0.974 0.796 0.050 ! 1.45 eA-3
Q111 0.939 0.856 0.043 ! 1.41 eA-3
Q112 0.995 0.935 0.114 ! 1.34 eA-3
Q113 0.489 0.011 0.169 ! 1.26 eA-3
Q114 0.052 0.702 0.296 ! 1.24 eA-3
Q115 0.472 0.586 0.154 ! 1.22 eA-3
Q116 0.592 0.300 0.380 ! 1.21 eA-3
Q117 0.959 0.892 0.377 ! 1.20 eA-3
Q118 0.624 0.390 0.031 ! 1.20 eA-3
Q119 0.462 0.627 0.260 ! 1.17 eA-3
Q120 0.904 0.933 0.051 ! 1.17 eA-3
Q121 0.438 0.398 0.143 ! 1.16 eA-3
Q122 0.226 0.357 0.094 ! 1.15 eA-3
Q123 0.036 0.110 0.957 ! 1.14 eA-3
Q124 0.361 0.595 0.237 ! 1.14 eA-3
Q125 0.527 0.767 0.110 ! 1.13 eA-3
Q126 0.643 0.049 0.579 ! 1.13 eA-3
Q127 0.258 0.091 0.276 ! 1.11 eA-3
Q128 0.999 0.297 0.481 ! 1.11 eA-3
Q129 0.526 0.592 0.174 ! 1.10 eA-3
C130 0.345 0.574 0.419 ! 1.09 eA-3
Q131 0.992 0.222 0.031 ! 1.09 eA-3
C132 0.939 0.047 0.091 ! 1.08 eA-3
Q133 0.870 0.231 0.407 ! 1.08 eA-3
Q134 0.800 0.734 0.075 ! 1.06 eA-3
Q135 0.047 0.484 0.451 ! 1.05 eA-3
C136 0.126 0.153 0.019 ! 1.04 eA-3
Q137 0.541 0.545 0.325 ! 1.04 eA-3
Q138 0.213 0.938 0.314 ! 1.03 eA-3
C139 0.075 0.123 0.064 ! 1.01 eA-3
Q140 0.905 0.702 0.791 ! 1.00 eA-3
Q141 0.963 0.690 0.627 ! 0.99 eA-3
C142 0.871 0.016-0.004 ! 0.98 eA-3
Q143 0.861 0.890 0.014 ! 0.97 eA-3
Q144 0.131 0.035 0.337 ! 0.97 eA-3
Q145 0.560 0.567 0.021 ! 0.94 eA-3
Q146 0.850 0.715 0.437 ! 0.93 eA-3
Q147 0.043 0.078 0.231 ! 0.93 eA-3
Q148 0.291 0.298 0.926 ! 0.93 eA-3
Q149 0.249 0.733 0.644 ! 0.93 eA-3
Q150 0.482 0.646 0.344 ! 0.92 eA-3
Q151 0.483 0.699 0.374 ! 0.91 eA-3
Q152 0.874 0.421 0.425 ! 0.91 eA-3
Q153 0.559 0.079 0.873 ! 0.90 eA-3
Q154 0.969 0.732 0.904 ! 0.90 eA-3
Q155 0.699 0.330 0.295 ! 0.89 eA-3
Q156 0.571 0.594 0.097 ! 0.89 eA-3
Q157 0.044 0.325 0.642 ! 0.87 eA-3
C158 0.072 0.876 0.892 ! 0.86 eA-3
Q159 0.641 0.159 0.106 ! 0.86 eA-3
Q160 0.909 0.090 0.498 ! 0.86 eA-3
Q161 0.219 0.843 0.847 ! 0.85 eA-3
Q162 0.159 0.066 0.173 ! 0.84 eA-3
Q163 0.335 0.043 0.046 ! 0.84 eA-3
Q164 0.905 0.189 0.123 ! 0.83 eA-3
Q165 0.874 0.017 0.463 ! 0.83 eA-3
Q166 0.905 0.491 0.003 ! 0.82 eA-3
Q167 0.832 0.547 0.221 ! 0.82 eA-3
Q168 0.626 0.186 0.605 ! 0.82 eA-3
Q169 0.365 0.424 0.446 ! 0.82 eA-3
Q170 0.191 0.458 0.281 ! 0.81 eA-3
Q171 0.290 0.187 0.841 ! 0.80 eA-3
Q172 0.711 0.360 0.032 ! 0.80 eA-3
Q173 0.385 0.603 0.607 ! 0.80 eA-3
Q174 0.313 0.560 0.624 ! 0.80 eA-3
Q175 0.876 0.452 0.639 ! 0.80 eA-3
Q176 0.092 0.404 0.290 ! 0.80 eA-3
Q177 0.420 0.267 0.592 ! 0.79 eA-3
Q178 0.825 0.113 0.456 ! 0.79 eA-3
Q179 0.371 0.731 0.265 ! 0.79 eA-3
Q180 0.684 0.221 0.159 ! 0.79 eA-3
Q181 0.598 0.188 0.357 ! 0.79 eA-3
Q182 0.368 0.408 0.516 ! 0.78 eA-3
Q183 0.220 0.257 0.258 ! 0.78 eA-3
Q184 0.858 0.156 0.706 ! 0.78 eA-3
Q185 0.934 0.704 0.043 ! 0.78 eA-3
Q186 0.872 0.785 0.388 ! 0.78 eA-3
Q187 0.264 0.060 0.420 ! 0.77 eA-3
Q188 0.035 0.810 0.126 ! 0.77 eA-3
Q189 0.587 0.812 0.303 ! 0.76 eA-3
Q190 0.821 0.983 0.045 ! 0.76 eA-3
Q191 0.871 0.709 0.511 ! 0.76 eA-3
Q192 0.501 0.238 0.362 ! 0.76 eA-3
Q193 0.490 0.539 0.932 ! 0.75 eA-3
Q194 0.352 0.720 0.419 ! 0.75 eA-3
Q195 0.083 0.907 0.128 ! 0.75 eA-3
Q196 0.862 0.766 0.188 ! 0.75 eA-3
Q197 0.437 0.517 0.235 ! 0.75 eA-3
Q198 0.795 0.440 0.112 ! 0.74 eA-3
Q199 0.123 0.142 0.406 ! 0.74 eA-3
)
;
_shelx_fab_checksum 96112
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
N N1 0.5760(17) 0.1834(10) 0.6727(16) 0.131(7) Uani d 1
O O1 0.9415(10) 0.2380(4) 0.5147(7) 0.050(2) Uani d 1
O O2 1.0858(9) 0.2142(4) 0.6707(7) 0.043(2) Uani d 1
O O3 1.1761(10) 0.0342(4) 0.6721(7) 0.054(2) Uani d 1
O O4 1.1656(10) -0.0861(4) 0.6083(7) 0.045(2) Uani d 1
O O5 1.1811(12) 0.1359(5) 0.4483(9) 0.067(3) Uani d 1
O O6 1.1109(9) 0.0198(5) 0.4182(7) 0.047(2) Uani d 1
O O7 0.960(3) 0.0864(12) 0.806(2) 0.200(9) Uani d 1
H H7B 0.996711 0.042940 0.812685 0.239 Uiso d 1
H H7C 0.871131 0.077730 0.802595 0.239 Uiso d 1
O O8 0.7725(15) 0.1289(8) 0.6557(12) 0.107(3) Uani d 1
Sm Sm1 0.98307(7) 0.10172(3) 0.57024(5) 0.0331(3) Uani d 1
C C1 1.0262(15) 0.2593(7) 0.5985(11) 0.046(2) Uani d 1
C C2 1.0571(9) 0.3439(2) 0.6114(6) 0.0369(19) Uani d 1
C C3 0.9973(8) 0.3964(3) 0.5317(5) 0.0405(19) Uani d 1
H H3 0.934790 0.380859 0.469350 0.049 Uiso calc 1
C C4 1.0311(8) 0.4720(3) 0.5453(6) 0.039(2) Uani d 1
C C5 1.1246(8) 0.4952(2) 0.6386(6) 0.039(2) Uani d 1
H H5 1.147183 0.545845 0.647681 0.047 Uiso calc 1
C C6 1.1843(8) 0.4428(3) 0.7182(5) 0.039(2) Uani d 1
C C7 1.1506(9) 0.3671(3) 0.7046(6) 0.040(2) Uani d 1
H H7 1.190545 0.332046 0.757884 0.048 Uiso calc 1
C C8 1.2112(15) -0.0351(7) 0.6779(11) 0.048(3) Uani d 1
C C9 1.1989(17) 0.0744(9) 0.3971(13) 0.059(3) Uani d 1
C C10 1.320(3) 0.0556(14) 0.326(2) 0.129(8) Uani d 1
H H10A 1.297538 0.070500 0.245797 0.193 Uiso calc 1
H H10B 1.336558 0.002489 0.329685 0.193 Uiso calc 1
H H10C 1.403055 0.081768 0.357628 0.193 Uiso calc 1
C C12 0.7124(17) 0.1684(12) 0.7260(15) 0.107(3) Uani d 1
C C13 0.751(3) 0.2043(18) 0.843(2) 0.177(8) Uani d 1
H H13A 0.713251 0.174928 0.904201 0.265 Uiso calc 1
H H13B 0.711806 0.254060 0.843608 0.265 Uiso calc 1
H H13C 0.852337 0.206956 0.856156 0.265 Uiso calc 1
C C14 0.531(3) 0.1401(18) 0.5665(19) 0.184(9) Uani d 1
H H14A 0.608508 0.109295 0.544837 0.275 Uiso calc 1
H H14B 0.503644 0.173870 0.503059 0.275 Uiso calc 1
H H14C 0.452132 0.108719 0.582240 0.275 Uiso calc 1
C C15 0.464(2) 0.2266(17) 0.724(2) 0.166(8) Uani d 1
H H15A 0.429071 0.198884 0.788757 0.249 Uiso calc 1
H H15B 0.387217 0.235212 0.665338 0.249 Uiso calc 1
H H15C 0.501182 0.273896 0.752692 0.249 Uiso calc 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
N1 0.124(10) 0.132(10) 0.137(10) 0.007(8) 0.008(8) 0.004(8)
O1 0.062(5) 0.031(4) 0.052(5) 0.003(4) -0.032(4) -0.007(4)
O2 0.060(5) 0.023(4) 0.041(4) 0.005(4) -0.023(4) -0.002(3)
O3 0.075(6) 0.030(4) 0.050(5) 0.000(4) -0.036(4) -0.004(4)
O4 0.065(5) 0.025(4) 0.040(4) 0.002(4) -0.027(4) -0.003(3)
O5 0.089(6) 0.039(5) 0.076(6) -0.017(5) 0.027(5) -0.008(4)
O6 0.054(5) 0.033(4) 0.055(5) -0.013(4) 0.013(4) -0.006(4)
O7 0.205(16) 0.151(14) 0.243(17) -0.041(13) 0.021(14) -0.005(13)
O8 0.107(5) 0.102(5) 0.116(5) 0.007(5) 0.031(4) -0.022(4)
Sm1 0.0438(4) 0.0164(3) 0.0361(4) 0.0034(3) -0.0156(2) -0.0042(3)
C1 0.053(4) 0.037(4) 0.045(4) 0.004(4) -0.007(4) -0.006(4)
C2 0.046(4) 0.028(3) 0.034(4) 0.002(3) -0.013(3) 0.002(3)
C3 0.049(4) 0.032(4) 0.037(3) -0.002(3) -0.019(3) 0.000(3)
C4 0.047(4) 0.032(4) 0.035(4) -0.001(3) -0.019(3) 0.008(3)
C5 0.047(4) 0.029(4) 0.039(4) -0.002(3) -0.020(3) -0.001(3)
C6 0.047(4) 0.031(4) 0.037(4) 0.001(3) -0.017(3) 0.001(3)
C7 0.048(4) 0.034(4) 0.036(4) 0.001(3) -0.015(3) 0.002(3)
C8 0.056(6) 0.036(5) 0.049(6) -0.004(5) -0.009(5) 0.002(5)
C9 0.070(6) 0.049(6) 0.060(6) -0.011(5) 0.017(5) -0.001(5)
C10 0.130(14) 0.128(14) 0.134(13) -0.015(12) 0.041(12) -0.022(12)
C12 0.107(5) 0.102(5) 0.116(5) 0.007(5) 0.031(4) -0.022(4)
C13 0.171(13) 0.174(13) 0.188(13) 0.009(12) 0.037(12) -0.048(12)
C14 0.180(14) 0.194(14) 0.180(14) 0.010(12) 0.032(12) -0.017(12)
C15 0.156(13) 0.175(13) 0.170(13) 0.039(12) 0.036(12) -0.025(12)
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'
N N 0.0061 0.0033 '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'
Sm Sm -0.1638 3.4418 '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
C12 N1 C15 . . 126.4(13)
C12 N1 C14 . . 116.9(8)
C15 N1 C14 . . 115.5(8)
C1 O1 Sm1 . . 91.3(7)
C1 O2 Sm1 . . 94.3(7)
C8 O3 Sm1 . . 133.8(8)
C8 O4 Sm1 . 3_756 140.2(8)
C9 O5 Sm1 . . 100.2(9)
C9 O6 Sm1 . 3_756 160.2(9)
C9 O6 Sm1 . . 92.2(8)
Sm1 O6 Sm1 3_756 . 106.3(3)
C12 O8 Sm1 . . 146.8(14)
O8 Sm1 O6 . 3_756 80.2(4)
O8 Sm1 O4 . 3_756 85.0(4)
O6 Sm1 O4 3_756 3_756 74.9(3)
O8 Sm1 O3 . . 122.9(4)
O6 Sm1 O3 3_756 . 77.8(3)
O4 Sm1 O3 3_756 . 136.4(3)
O8 Sm1 O2 . . 87.6(4)
O6 Sm1 O2 3_756 . 149.3(3)
O4 Sm1 O2 3_756 . 132.2(2)
O3 Sm1 O2 . . 85.7(2)
O8 Sm1 O5 . . 152.1(5)
O6 Sm1 O5 3_756 . 124.1(3)
O4 Sm1 O5 3_756 . 88.5(3)
O3 Sm1 O5 . . 79.4(4)
O2 Sm1 O5 . . 76.9(3)
O8 Sm1 O1 . . 77.5(4)
O6 Sm1 O1 3_756 . 147.8(3)
O4 Sm1 O1 3_756 . 80.2(2)
O3 Sm1 O1 . . 134.2(3)
O2 Sm1 O1 . . 52.1(2)
O5 Sm1 O1 . . 74.6(3)
O8 Sm1 O6 . . 147.1(4)
O6 Sm1 O6 3_756 . 73.7(3)
O4 Sm1 O6 3_756 . 69.3(3)
O3 Sm1 O6 . . 70.7(3)
O2 Sm1 O6 . . 124.8(3)
O5 Sm1 O6 . . 50.7(3)
O1 Sm1 O6 . . 116.0(3)
O8 Sm1 O7 . . 58.3(7)
O6 Sm1 O7 3_756 . 78.1(5)
O4 Sm1 O7 3_756 . 137.5(6)
O3 Sm1 O7 . . 65.8(6)
O2 Sm1 O7 . . 71.6(5)
O5 Sm1 O7 . . 133.9(6)
O1 Sm1 O7 . . 108.6(5)
O6 Sm1 O7 . . 132.0(5)
O8 Sm1 Sm1 . 3_756 116.9(4)
O6 Sm1 Sm1 3_756 3_756 39.2(2)
O4 Sm1 Sm1 3_756 3_756 67.30(18)
O3 Sm1 Sm1 . 3_756 69.96(18)
O2 Sm1 Sm1 . 3_756 152.0(2)
O5 Sm1 Sm1 . 3_756 85.0(2)
O1 Sm1 Sm1 . 3_756 142.02(19)
O6 Sm1 Sm1 . 3_756 34.45(17)
O7 Sm1 Sm1 . 3_756 108.6(5)
O2 C1 O1 . . 122.2(11)
O2 C1 C2 . . 119.6(10)
O1 C1 C2 . . 118.2(10)
C3 C2 C7 . . 120.0
C3 C2 C1 . . 122.1(6)
C7 C2 C1 . . 117.9(6)
C4 C3 C2 . . 120.0
C3 C4 C5 . . 120.0
C3 C4 C4 . 3_766 119.1(8)
C5 C4 C4 . 3_766 120.9(8)
C4 C5 C6 . . 120.0
C7 C6 C5 . . 120.0
C7 C6 C8 . 2_756 117.6(6)
C5 C6 C8 . 2_756 122.4(6)
C6 C7 C2 . . 120.0
O4 C8 O3 . . 126.0(11)
O4 C8 C6 . 2_746 118.0(11)
O3 C8 C6 . 2_746 115.9(10)
O5 C9 O6 . . 116.8(13)
O5 C9 C10 . . 125.7(16)
O6 C9 C10 . . 117.1(15)
O8 C12 N1 . . 106.3(13)
O8 C12 C13 . . 136.6(19)
N1 C12 C13 . . 117.1(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
N1 C12 . 1.407(7)
N1 C15 . 1.468(6)
N1 C14 . 1.468(6)
O1 C1 . 1.255(14)
O1 Sm1 . 2.531(8)
O2 C1 . 1.252(14)
O2 Sm1 . 2.467(7)
O3 C8 . 1.278(14)
O3 Sm1 . 2.407(8)
O4 C8 . 1.258(14)
O4 Sm1 3_756 2.395(7)
O5 C9 . 1.258(17)
O5 Sm1 . 2.486(10)
O6 C9 . 1.313(16)
O6 Sm1 3_756 2.346(8)
O6 Sm1 . 2.624(8)
O7 Sm1 . 2.71(2)
O8 C12 . 1.235(9)
O8 Sm1 . 2.329(13)
Sm1 Sm1 3_756 3.9806(11)
C1 C2 . 1.539(13)
C2 C3 . 1.3900
C2 C7 . 1.3900
C3 C4 . 1.3900
C4 C5 . 1.3900
C4 C4 3_766 1.519(7)
C5 C6 . 1.3900
C6 C7 . 1.3900
C6 C8 2_756 1.532(13)
C9 C10 . 1.48(3)
C12 C13 . 1.494(10)
_cod_database_fobs_code 2021470