#------------------------------------------------------------------------------
#$Date: 2022-06-28 04:48:45 +0300 (Tue, 28 Jun 2022) $
#$Revision: 276307 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/26/2022624.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_2022624
loop_
_publ_author_name
'Kochel, Andrzej'
'Ho\/ly\'nska, Ma\/lgorzata'
'Twar\'og, Kamil'
'Jezierska, Aneta'
'Panek, Jaros\/law J.'
'Wojaczy\'nski, Jacek'
_publ_section_title
;
A new mixed-valence Cu^I^/Cu^II^ three-dimensional coordination polymer
constructed with an N,O-donor ligand generated via
solvothermal synthesis: structural features and magnetic properties
;
_journal_coeditor_code DG3031
_journal_issue 7
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2053229622005812
_journal_volume 78
_journal_year 2022
_chemical_formula_iupac 'C14 H10 N3 O2 +, Cl -, 2H2 O'
_chemical_formula_moiety 'C14 H10 N3 O2 +, Cl -, 2(H2 O)'
_chemical_formula_sum 'C14 H14 Cl N3 O4'
_chemical_formula_weight 323.73
_chemical_name_systematic
;
4-Carboxy-2-(pyrazin-2-yl)quinolin-1-ium chloride dihydrate
;
_space_group_crystal_system orthorhombic
_space_group_IT_number 29
_space_group_name_Hall 'P 2c -2ac'
_space_group_name_H-M_alt 'P c a 21'
_atom_sites_solution_hydrogens mixed
_audit_creation_method SHELXL-2016/6
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 23.7648(5)
_cell_length_b 8.5785(2)
_cell_length_c 6.9373(2)
_cell_measurement_reflns_used 2129
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 67.68
_cell_measurement_theta_min 3.72
_cell_volume 1414.28(6)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_publication_material
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type 'Rigaku Xcalibur Gemini Ultra'
_diffrn_measurement_method CCD
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.5418
_diffrn_reflns_av_R_equivalents 0.0238
_diffrn_reflns_av_unetI/netI 0.0383
_diffrn_reflns_limit_h_max 28
_diffrn_reflns_limit_h_min -18
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_k_min -6
_diffrn_reflns_limit_l_max 8
_diffrn_reflns_limit_l_min -8
_diffrn_reflns_number 4162
_diffrn_reflns_theta_full 67.680
_diffrn_reflns_theta_max 67.955
_diffrn_reflns_theta_min 3.720
_exptl_absorpt_coefficient_mu 2.614
_exptl_absorpt_correction_T_max 0.789
_exptl_absorpt_correction_T_min 0.678
_exptl_absorpt_correction_type analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.520
_exptl_crystal_description block
_exptl_crystal_F_000 672
_exptl_crystal_size_max 0.350
_exptl_crystal_size_mid 0.250
_exptl_crystal_size_min 0.200
_refine_diff_density_max 0.256
_refine_diff_density_min -0.159
_refine_ls_abs_structure_details
;
Flack x determined using 662 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack 0.019(11)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.044
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 205
_refine_ls_number_reflns 2129
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.044
_refine_ls_R_factor_all 0.0297
_refine_ls_R_factor_gt 0.0266
_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^)+(0.0246P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0615
_refine_ls_wR_factor_ref 0.0639
_reflns_number_gt 2018
_reflns_number_total 2129
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file dg3031sup1.cif
_cod_data_source_block II
_cod_database_code 2022624
_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_estimated_absorpt_t_min 0.461
_shelx_estimated_absorpt_t_max 0.623
_shelx_hkl_file
;
2 0 0 170.75 3.91
2 0 0 146.63 5.01
3 0 0 -0.27 0.33
3 0 0 -0.48 0.76
4 0 0 216.18 6.02
4 0 0 218.34 8.37
5 0 0 0.54 0.53
5 0 0 -1.17 1.37
6 0 0 133.61 7.61
6 0 0 134.70 5.65
-6 0 0 145.06 4.24
7 0 0 0.61 0.84
7 0 0 0.92 1.34
-7 0 0 0.14 0.52
8 0 0 616.71 19.66
8 0 0 612.27 15.37
-8 0 0 635.66 12.05
9 0 0 -2.47 2.06
-9 0 0 -0.16 0.51
10 0 0 23.46 4.23
-10 0 0 24.29 2.12
11 0 0 -0.75 1.84
-11 0 0 0.62 0.52
12 0 0 4.92 2.27
-12 0 0 5.78 1.24
13 0 0 2.30 1.76
14 0 0 218.52 15.24
15 0 0 3.99 2.82
16 0 0 52.11 8.01
17 0 0 -0.35 0.80
17 0 0 1.66 1.44
-18 0 0 1.97 1.01
18 0 0 4.00 1.35
18 0 0 2.74 1.51
19 0 0 0.86 0.99
19 0 0 -0.08 1.16
20 0 0 71.04 7.06
20 0 0 73.57 4.57
21 0 0 1.47 1.22
22 0 0 6.17 1.62
23 0 0 1.65 1.33
24 0 0 4.13 1.51
25 0 0 1.19 1.09
26 0 0 10.37 1.69
27 0 0 -0.53 0.69
28 0 0 45.73 2.66
0 -1 0 44.16 1.64
0 1 0 44.74 1.60
0 -1 0 39.77 1.69
-1 1 0 569.52 8.68
-1 -1 0 567.59 8.59
1 -1 0 582.87 11.90
-2 1 0 56.36 1.93
2 -1 0 51.14 3.48
2 -1 0 56.16 3.18
-2 -1 0 59.43 1.80
2 1 0 54.01 1.83
-3 -1 0 62.30 1.85
-3 1 0 65.31 2.31
3 1 0 62.49 2.85
3 -1 0 60.93 4.36
-4 1 0 -0.07 0.39
-4 -1 0 0.22 0.33
4 1 0 0.25 0.53
4 -1 0 0.10 0.58
-5 -1 0 19.96 1.08
5 -1 0 20.55 2.16
5 1 0 21.45 2.37
-5 1 0 22.98 1.68
-6 -1 0 869.38 12.92
-6 1 0 880.48 14.97
6 -1 0 836.59 17.57
6 1 0 861.70 19.43
7 -1 0 224.12 8.26
7 1 0 219.06 9.57
-7 -1 0 224.63 5.03
-7 1 0 226.22 6.48
8 -1 0 729.77 22.85
8 -1 0 713.91 17.07
8 1 0 723.32 19.81
-8 -1 0 713.71 11.87
9 1 0 370.93 14.48
9 -1 0 352.98 11.77
-9 -1 0 358.88 7.54
9 -1 0 363.34 16.37
10 1 0 667.15 21.24
10 -1 0 627.56 17.11
10 -1 0 642.25 23.28
-10 -1 0 640.05 11.71
-11 1 0 503.95 13.01
11 -1 0 453.80 14.82
11 1 0 487.51 19.00
-11 1 0 471.58 12.53
11 -1 0 467.38 20.56
12 -1 0 1.28 1.65
12 1 0 1.88 1.63
-12 1 0 -0.10 0.81
-12 1 0 1.96 1.12
13 1 0 4.65 2.14
-13 1 0 6.13 1.51
-13 1 0 5.20 1.33
13 -1 0 6.73 2.98
14 -1 0 114.28 11.37
14 1 0 118.11 10.60
-14 1 0 96.15 6.09
-14 1 0 115.90 6.38
-15 1 0 4.00 1.14
15 -1 0 10.55 3.73
-16 1 0 152.96 8.42
16 -1 0 168.70 15.11
16 1 0 154.78 9.54
16 1 0 146.79 5.88
17 1 0 149.27 6.18
17 -1 0 141.96 5.70
17 -1 0 143.46 5.63
17 1 0 140.76 9.35
-17 1 0 149.66 8.70
18 -1 0 145.80 6.01
18 -1 0 152.23 5.97
-18 1 0 153.73 9.23
18 1 0 157.62 6.51
18 1 0 157.26 10.22
19 1 0 95.79 8.19
19 -1 0 97.49 4.78
19 1 0 94.76 5.18
19 -1 0 92.82 4.85
20 -1 0 529.00 13.13
20 1 0 541.70 13.75
20 1 0 557.25 20.84
20 -1 0 549.02 12.90
21 1 0 4.19 1.65
21 -1 0 4.69 1.22
21 1 0 6.77 2.71
21 -1 0 6.24 1.61
22 1 0 2.20 1.81
22 1 0 5.35 1.85
22 -1 0 7.03 1.62
23 -1 0 1.10 1.16
23 1 0 2.71 1.59
24 -1 0 117.74 5.46
24 1 0 118.41 5.82
25 1 0 0.78 1.12
25 -1 0 1.47 1.13
26 1 0 5.19 1.35
26 -1 0 2.41 0.78
27 1 0 8.16 1.39
28 1 0 175.38 5.60
0 -2 0 1463.76 21.62
0 -2 0 1466.72 21.49
-1 2 0 25.96 1.71
1 -2 0 25.34 2.21
-1 -2 0 24.74 1.63
1 -2 0 23.52 2.98
-2 2 0 96.08 3.38
2 -2 0 96.57 5.86
-2 -2 0 92.60 3.22
2 -2 0 93.40 5.14
-3 -2 0 451.24 8.66
3 -2 0 467.80 13.76
-3 2 0 473.61 9.18
3 -2 0 484.53 13.86
-4 2 0 276.82 6.66
-4 -2 0 267.15 5.93
4 -2 0 285.16 11.14
5 -2 0 213.97 10.31
-5 -2 0 203.61 4.91
-5 2 0 206.24 5.86
6 -2 0 18.81 3.18
-6 -2 0 19.61 1.39
6 -2 0 19.05 2.77
-6 2 0 18.46 1.70
7 -2 0 7.67 1.89
-7 2 0 7.95 1.28
7 -2 0 5.64 2.14
-7 -2 0 7.11 0.91
8 -2 0 1672.32 33.10
8 -2 0 1753.10 39.83
-8 -2 0 1695.48 23.97
-8 2 0 1704.57 27.23
-9 2 0 303.31 8.86
9 -2 0 309.67 15.73
9 -2 0 305.87 12.05
10 -2 0 433.29 15.12
10 -2 0 430.60 19.65
-10 2 0 442.02 11.54
-11 2 0 40.73 3.38
11 -2 0 38.44 5.90
11 -2 0 36.68 4.33
-12 2 0 76.35 4.86
12 -2 0 78.26 9.01
13 -2 0 39.83 6.77
-13 2 0 37.79 3.62
-14 2 0 488.52 15.74
-14 2 0 453.55 13.98
14 -2 0 489.10 25.07
-15 2 0 68.83 5.71
-15 2 0 66.92 5.25
16 -2 0 62.93 9.80
16 2 0 63.81 6.20
16 -2 0 66.79 3.77
-16 2 0 62.54 5.27
16 2 0 68.73 4.08
17 2 0 11.46 3.06
17 -2 0 12.42 1.72
17 2 0 14.03 2.00
18 2 0 -0.08 1.50
18 -2 0 1.76 1.00
18 2 0 1.88 1.35
19 -2 0 7.83 1.51
19 2 0 6.59 2.71
19 2 0 9.12 2.01
20 2 0 38.50 5.35
20 -2 0 44.66 3.36
20 2 0 45.07 3.74
21 2 0 11.11 2.89
21 -2 0 16.00 2.05
22 2 0 28.33 4.65
22 2 0 34.85 3.46
23 2 0 2.39 1.80
23 2 0 3.22 1.41
24 2 0 2.15 1.66
24 2 0 1.47 1.16
25 2 0 16.75 2.22
26 2 0 -0.55 0.74
27 2 0 21.08 2.03
28 2 0 -1.51 0.90
0 -3 0 995.00 26.05
1 -3 0 104.02 7.68
2 -3 0 489.95 17.18
-2 -3 0 524.18 10.59
2 -3 0 503.74 13.70
-2 3 0 493.45 10.83
3 -3 0 589.87 16.15
-3 3 0 566.92 11.79
-3 -3 0 564.95 11.24
3 -3 0 568.59 18.46
4 -3 0 132.79 8.53
-4 -3 0 134.46 4.57
-4 3 0 132.70 5.06
4 -3 0 133.04 7.81
-5 3 0 98.57 4.38
-5 -3 0 95.96 3.79
5 -3 0 96.78 7.21
-6 3 0 92.41 4.41
-6 -3 0 92.62 3.64
6 -3 0 103.24 8.01
7 -3 0 176.38 11.02
7 -3 0 157.12 9.69
-7 3 0 170.49 6.33
8 -3 0 190.49 10.81
-8 3 0 198.63 7.15
8 -3 0 194.52 12.26
-9 3 0 49.65 3.60
9 -3 0 47.62 6.37
9 -3 0 53.76 5.66
10 -3 0 369.06 18.81
10 -3 0 320.90 14.58
-10 3 0 352.51 10.63
11 -3 0 21.18 4.83
-11 3 0 17.12 2.28
12 -3 0 33.96 6.29
-12 3 0 27.77 3.02
-13 3 0 36.39 3.57
13 -3 0 31.43 6.33
14 -3 0 10.28 3.81
14 3 0 7.71 2.28
14 -3 0 9.13 1.41
15 -3 0 109.64 4.96
15 3 0 105.65 5.15
15 3 0 105.27 8.22
15 -3 0 101.24 12.52
-15 3 0 101.20 7.75
16 -3 0 5.42 1.20
-16 3 0 1.91 0.96
16 3 0 6.85 1.71
16 3 0 3.45 1.67
17 3 0 1.53 1.45
17 3 0 0.23 1.08
17 -3 0 0.64 0.82
18 -3 0 28.61 2.69
18 3 0 29.79 4.81
18 3 0 32.02 3.22
19 -3 0 0.50 0.83
19 3 0 2.71 1.50
19 3 0 0.59 1.66
20 3 0 16.47 2.44
20 3 0 10.73 2.93
20 -3 0 15.80 2.08
21 3 0 56.39 6.62
21 3 0 60.13 4.35
22 3 0 94.08 5.35
22 3 0 89.58 8.07
23 3 0 25.69 4.15
23 3 0 27.79 2.88
24 3 0 0.76 1.10
24 3 0 1.41 1.11
25 3 0 22.66 2.33
26 3 0 15.77 1.79
27 3 0 15.61 1.62
0 -4 0 440.99 19.12
1 -4 0 42.17 5.72
-1 -4 0 36.16 5.42
-2 -4 0 362.66 17.57
2 -4 0 377.85 17.31
3 -4 0 61.96 6.86
-4 4 0 153.12 6.29
4 -4 0 144.36 10.56
5 -4 0 212.26 11.34
-5 4 0 196.86 7.35
-6 4 0 204.66 7.59
6 -4 0 214.37 12.21
-7 4 0 78.53 4.67
7 -4 0 85.60 8.28
7 -4 0 89.59 8.32
8 -4 0 15.13 3.74
-8 4 0 17.39 2.25
8 -4 0 17.43 3.93
9 -4 0 16.61 3.95
9 -4 0 12.80 3.54
-9 4 0 11.37 1.98
-10 4 0 0.29 0.59
10 -4 0 1.32 1.47
10 -4 0 1.43 1.08
11 -4 0 82.89 9.73
12 4 0 14.71 3.19
12 -4 0 20.66 5.09
13 -4 0 40.85 2.94
13 4 0 42.39 5.12
13 4 0 34.86 3.23
13 4 0 41.30 3.20
14 4 0 39.34 3.27
14 4 0 40.85 5.22
14 4 0 41.60 3.55
14 -4 0 42.85 3.10
15 4 0 46.62 5.71
15 -4 0 39.81 3.10
15 4 0 36.07 3.32
15 4 0 44.96 3.48
16 -4 0 147.49 6.19
16 4 0 152.03 6.59
16 4 0 140.25 10.16
17 -4 0 11.64 1.85
17 4 0 11.59 3.01
17 4 0 9.83 1.91
18 -4 0 2.27 1.06
18 4 0 3.48 1.41
18 4 0 2.32 1.43
19 4 0 35.51 5.17
19 -4 0 40.94 3.31
19 4 0 38.44 3.46
20 4 0 150.72 6.75
20 4 0 129.01 9.87
21 4 0 60.67 4.27
21 4 0 54.60 6.39
22 4 0 75.33 7.28
22 4 0 78.02 4.63
23 4 0 15.06 3.32
23 4 0 14.07 1.93
24 4 0 20.45 2.18
24 4 0 17.34 3.26
25 4 0 0.82 1.16
25 4 0 -1.06 0.97
26 4 0 -2.52 0.96
0 -5 0 393.03 20.49
-1 -5 0 97.19 10.19
1 -5 0 102.42 10.27
-2 -5 0 12.89 3.81
2 -5 0 8.24 3.19
-3 -5 0 262.00 17.12
3 -5 0 253.05 16.24
-4 -5 0 18.57 4.75
-5 -5 0 228.27 16.32
-6 -5 0 0.85 1.41
7 -5 0 -0.44 1.31
-7 -5 0 0.81 2.11
-8 -5 0 24.08 5.63
8 -5 0 24.66 5.29
9 5 0 267.04 9.41
9 -5 0 261.82 16.90
10 5 0 0.76 0.89
11 -5 0 37.48 2.74
11 5 0 36.80 3.47
-11 -5 0 28.52 6.29
12 -5 0 138.19 5.59
12 5 0 135.96 9.53
12 5 0 136.11 6.84
-12 -5 0 132.94 13.45
13 -5 0 146.29 5.88
13 5 0 145.73 7.20
13 5 0 141.24 10.00
14 5 0 136.25 7.02
14 -5 0 148.22 6.05
14 5 0 141.37 10.12
14 5 0 151.55 6.40
15 5 0 1.19 1.49
15 5 0 1.65 0.90
15 5 0 0.33 1.04
15 -5 0 0.59 0.73
16 5 0 18.47 2.53
16 5 0 12.97 3.21
16 5 0 14.25 1.99
17 5 0 17.72 2.44
17 5 0 15.98 2.10
17 5 0 15.53 3.51
18 5 0 151.91 6.69
18 5 0 151.66 10.72
19 5 0 1.88 1.84
19 5 0 0.61 1.10
20 5 0 -0.44 1.60
20 5 0 -1.83 1.45
21 5 0 1.60 0.81
21 5 0 4.06 2.23
22 5 0 29.14 2.56
22 5 0 33.10 4.39
23 5 0 -0.35 1.15
24 5 0 -1.07 1.22
0 -6 0 52.33 8.39
-1 -6 0 102.61 11.73
1 -6 0 100.48 11.47
2 -6 0 44.34 7.37
2 6 0 42.20 3.57
-2 -6 0 42.25 7.57
3 6 0 195.64 7.92
-3 -6 0 199.16 16.72
4 6 0 15.99 2.35
-4 -6 0 14.11 4.55
-5 -6 0 69.33 9.95
5 6 0 74.03 4.93
6 -6 0 28.23 6.03
6 6 0 35.83 3.55
7 6 0 0.54 0.80
-7 -6 0 0.38 2.44
7 -6 0 -3.67 2.41
-8 -6 0 18.62 5.39
8 6 0 18.34 2.59
8 -6 0 13.62 4.46
9 6 0 320.32 11.20
10 6 0 470.77 14.08
11 6 0 100.25 8.35
11 6 0 99.58 6.12
12 6 0 177.10 11.40
12 6 0 179.58 8.36
13 6 0 67.22 5.03
13 6 0 60.73 6.72
14 6 0 4.54 2.05
14 6 0 2.02 1.31
15 6 0 12.72 2.95
15 6 0 12.83 2.20
16 6 0 15.66 3.40
16 6 0 23.24 2.89
17 6 0 18.39 3.59
17 6 0 16.62 2.43
18 6 0 1.41 1.68
18 6 0 3.06 1.16
19 6 0 47.54 3.54
19 6 0 45.26 5.44
20 6 0 60.38 5.90
21 6 0 63.07 5.69
22 6 0 9.02 2.05
23 6 0 7.60 1.67
0 7 0 8.66 1.79
1 7 0 14.30 2.18
2 7 0 2.68 1.29
3 7 0 57.75 4.03
3 7 0 62.48 4.69
4 7 0 0.27 0.74
4 7 0 0.86 0.91
5 7 0 73.37 4.43
5 7 0 70.97 5.09
6 7 0 42.28 3.95
7 7 0 251.16 10.04
8 7 0 116.81 6.72
9 7 0 47.80 4.29
10 7 0 467.45 18.67
10 7 0 470.24 14.40
11 7 0 155.51 10.50
11 7 0 153.94 7.78
12 7 0 0.69 1.46
12 7 0 0.86 1.10
13 7 0 5.49 2.20
13 7 0 5.80 1.65
14 7 0 0.29 1.29
14 7 0 0.28 1.08
15 7 0 11.31 2.81
15 7 0 14.24 2.21
16 7 0 41.82 5.01
16 7 0 47.49 3.82
17 7 0 35.28 3.11
17 7 0 31.78 4.27
18 7 0 4.71 1.71
18 7 0 3.75 1.06
19 7 0 1.23 1.33
19 7 0 1.52 0.76
20 7 0 4.31 1.29
0 8 0 14.60 2.19
1 8 0 105.73 5.80
1 8 0 100.37 5.62
2 8 0 13.53 2.03
2 8 0 15.59 2.23
3 8 0 26.26 2.77
3 8 0 25.13 2.95
4 8 0 22.82 2.57
4 8 0 27.71 3.14
5 8 0 114.30 6.42
6 8 0 5.70 1.50
7 8 0 23.08 2.91
8 8 0 0.55 0.85
8 8 0 4.41 2.00
9 8 0 25.38 4.02
9 8 0 24.67 3.04
10 8 0 21.42 3.62
10 8 0 19.22 2.66
11 8 0 35.44 3.41
11 8 0 32.32 4.46
12 8 0 49.13 5.22
12 8 0 50.63 4.01
13 8 0 7.06 1.58
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14 -2 -2 38.12 8.20
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19 2 -2 35.57 3.19
19 2 -2 33.20 4.97
19 -2 2 37.51 3.13
19 2 2 34.03 3.36
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21 2 -2 44.89 3.59
21 -2 2 42.79 3.30
21 -2 -2 37.13 3.07
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22 -2 2 54.48 3.62
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23 -2 -2 28.26 2.62
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21 -3 -2 7.47 1.26
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4 -5 -2 67.82 9.16
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20 5 -2 76.23 7.03
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10 6 2 372.46 12.18
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13 6 2 67.07 4.84
13 6 -2 60.96 4.80
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14 -6 2 39.47 2.87
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20 6 -2 9.47 1.48
21 6 -2 7.93 2.05
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11 7 -2 61.71 4.76
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13 7 -2 26.70 3.12
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18 7 -2 7.62 2.08
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1 8 2 99.95 5.59
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2 8 2 21.30 2.55
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3 8 -2 128.95 6.38
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14 8 -2 6.18 1.41
15 8 -2 4.45 1.43
15 8 -2 6.01 1.20
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16 8 -2 21.02 2.00
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1 9 2 12.72 1.77
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-3 9 2 29.87 2.77
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11 0 -3 2.37 2.04
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-12 0 -3 347.00 13.39
12 0 -3 346.89 20.53
-13 0 3 0.86 1.33
13 0 3 0.57 1.00
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10 2 -5 34.67 3.13
10 -2 -5 35.93 3.05
11 2 -5 3.99 1.22
11 -2 -5 4.05 1.07
12 -2 5 76.34 4.83
12 -2 -5 76.75 4.38
13 -2 5 21.88 2.63
13 -2 -5 21.55 2.26
14 -2 5 3.01 1.30
15 -2 5 -0.26 0.88
16 -2 5 35.85 3.12
17 -2 5 10.61 1.76
18 -2 5 37.46 2.93
19 -2 5 89.47 4.28
20 -2 5 64.41 3.41
21 -2 5 3.15 0.79
22 -2 -5 8.65 1.18
0 3 5 1.32 0.84
0 3 -5 0.08 0.65
1 3 5 24.87 2.57
-1 3 5 24.40 2.56
1 3 -5 29.61 2.62
2 3 5 26.36 2.69
-2 3 5 23.19 2.41
2 3 -5 32.59 2.78
3 3 5 27.34 2.76
-3 3 5 26.67 2.59
3 3 -5 25.11 2.54
4 3 5 53.81 3.81
-4 3 5 52.16 3.54
4 3 -5 48.51 3.50
5 3 5 22.76 2.50
5 3 -5 20.45 2.37
6 3 5 5.27 1.30
6 3 -5 5.18 1.29
7 3 5 29.52 2.93
7 3 -5 32.53 3.01
8 3 5 87.45 4.97
9 3 5 7.90 1.63
9 -3 -5 10.28 1.81
10 -3 5 57.86 4.12
10 -3 -5 57.07 3.81
11 -3 5 54.91 4.00
11 -3 -5 54.87 3.67
12 -3 5 37.77 3.36
13 -3 5 2.11 1.03
14 -3 5 3.21 1.17
15 -3 5 10.53 1.75
16 -3 5 25.24 2.50
17 -3 5 27.32 2.47
18 -3 5 26.25 2.30
18 3 -5 20.99 2.28
19 -3 5 27.17 2.23
19 3 -5 21.78 2.13
20 -3 5 100.96 4.05
21 -3 5 12.98 1.33
0 4 5 1.25 1.10
1 4 5 31.60 3.02
-1 4 5 33.09 3.04
2 4 5 94.48 5.21
-2 4 5 89.68 5.00
3 4 5 41.69 3.47
-3 4 5 40.88 3.28
4 4 5 110.76 5.70
-4 4 5 108.13 5.35
5 4 5 12.04 2.00
-5 4 5 10.57 1.69
6 4 5 4.13 1.36
6 -4 5 4.37 1.24
7 4 5 12.77 1.94
7 -4 5 14.70 2.07
8 4 5 34.37 3.15
8 -4 5 27.83 2.77
9 4 5 128.35 6.09
9 -4 5 122.98 5.72
9 -4 -5 121.89 5.64
10 4 5 3.48 1.16
10 -4 5 3.84 1.11
10 -4 -5 2.04 1.09
11 4 5 39.36 3.21
11 -4 5 37.65 3.11
12 -4 5 87.88 4.70
13 -4 5 3.69 1.13
14 -4 5 18.63 2.06
15 -4 5 12.63 1.72
15 4 -5 9.64 1.85
16 -4 5 11.31 1.57
16 4 -5 12.91 1.94
17 -4 5 12.44 1.53
17 4 -5 10.90 1.71
18 -4 5 4.78 0.96
18 4 -5 5.74 1.20
19 -4 5 9.54 1.21
19 4 -5 5.45 1.06
0 5 5 -0.44 0.72
1 5 5 0.06 0.76
-1 5 5 0.11 0.73
2 5 5 4.03 1.20
-2 5 5 4.27 1.33
3 5 5 2.07 0.98
-3 5 5 2.26 1.07
4 5 5 19.87 2.54
-4 5 5 15.61 2.15
5 5 5 20.57 2.51
-5 5 5 17.97 2.20
6 5 5 76.09 4.71
-6 5 5 67.44 4.13
7 5 5 49.56 3.78
8 5 5 9.59 1.82
9 5 5 83.18 4.76
9 -5 -5 83.06 4.35
10 5 5 2.53 0.93
11 5 5 0.99 0.69
11 -5 5 2.01 0.78
11 5 -5 2.41 1.39
12 -5 5 138.00 5.29
12 5 -5 143.98 6.71
13 -5 5 41.49 2.77
13 5 -5 30.94 3.06
14 -5 5 15.78 1.67
14 5 -5 12.39 1.91
15 -5 5 43.65 2.64
15 5 -5 46.27 3.40
16 -5 5 24.90 1.89
16 5 -5 26.57 2.46
17 -5 5 1.02 0.56
17 5 -5 0.08 0.54
0 6 5 -0.04 0.82
1 6 5 106.47 5.47
-1 6 5 99.59 5.30
2 6 5 14.94 2.11
-2 6 5 13.40 1.99
3 6 5 14.88 2.11
-3 6 5 13.25 2.00
4 6 5 38.67 3.26
-4 6 5 30.86 2.82
4 6 -5 34.25 3.11
5 6 5 72.32 4.46
-5 6 5 64.54 4.07
5 6 -5 72.35 4.50
6 6 5 0.20 0.65
-6 6 5 1.21 0.71
6 6 -5 0.32 0.69
7 6 5 30.10 2.80
7 6 -5 21.87 2.56
8 6 5 20.52 2.30
8 6 -5 21.74 2.47
9 6 5 3.43 1.07
9 6 -5 5.01 1.30
10 6 -5 47.28 4.86
10 6 5 45.28 3.11
10 6 -5 48.64 3.67
11 6 -5 55.24 3.82
12 6 -5 8.87 1.58
13 6 -5 65.32 3.91
14 6 -5 5.13 1.17
15 6 -5 29.13 2.41
0 7 5 -0.18 0.60
1 7 5 8.61 1.51
-1 7 5 9.03 1.54
2 7 5 33.14 2.81
-2 7 5 32.46 2.72
3 7 5 6.23 1.34
-3 7 5 4.69 1.09
4 7 5 48.60 3.33
-4 7 5 36.96 2.82
5 7 5 19.19 2.05
-5 7 5 14.89 1.73
6 7 5 4.29 1.04
-6 7 5 3.66 0.91
6 7 -5 3.36 0.95
7 7 5 24.84 2.25
7 7 -5 26.54 2.42
8 7 5 1.88 0.83
8 7 -5 1.97 0.81
9 7 -5 80.19 5.73
9 7 5 72.48 3.54
9 7 -5 72.78 3.95
10 7 -5 8.23 1.82
10 7 -5 8.95 1.39
11 7 -5 26.66 2.25
0 8 5 0.47 0.64
1 8 5 37.99 2.49
-1 8 5 38.19 2.47
2 8 5 4.71 1.01
-2 8 5 4.93 0.91
3 8 5 19.09 1.77
-3 8 5 15.75 1.56
4 8 5 32.65 2.25
5 8 5 10.09 1.26
0 0 -6 341.07 10.06
1 0 -6 -0.43 0.71
-1 0 -6 0.88 0.81
2 0 -6 40.56 3.32
-2 0 -6 43.71 3.29
3 0 -6 0.10 0.86
-3 0 -6 -0.34 0.72
4 0 -6 3.23 1.17
5 0 -6 -1.09 1.08
6 0 -6 217.34 8.03
7 0 -6 -0.04 0.89
8 0 -6 66.32 4.34
9 0 -6 1.14 1.03
10 0 -6 107.31 5.48
11 0 -6 0.71 0.86
12 0 -6 7.31 1.53
13 0 6 0.68 1.00
13 0 -6 1.01 0.87
14 0 6 92.27 4.90
14 0 -6 87.10 4.52
15 0 6 1.14 0.85
16 0 6 16.72 1.89
17 0 6 0.28 0.56
18 0 6 19.89 1.78
19 0 -6 -1.35 0.76
0 1 -6 95.48 4.89
0 -1 -6 95.32 5.10
1 1 -6 27.32 2.68
-1 1 -6 30.35 2.74
1 -1 -6 28.78 2.82
-1 -1 -6 28.70 2.77
2 1 -6 148.36 6.36
-2 1 -6 154.99 6.15
2 -1 -6 151.50 6.57
-2 -1 -6 139.47 6.14
-3 -1 -6 18.74 2.25
3 1 -6 16.92 2.16
3 -1 -6 18.02 2.34
-4 -1 -6 3.23 1.10
4 1 -6 1.79 0.89
4 -1 -6 3.06 1.20
5 1 -6 1.15 0.88
5 -1 -6 1.25 0.97
-5 -1 -6 2.46 1.03
6 1 -6 14.71 2.12
6 -1 -6 11.44 1.84
7 1 -6 30.69 3.00
7 -1 -6 29.96 2.95
8 1 -6 12.34 2.05
8 -1 -6 12.68 2.00
9 1 -6 22.82 2.61
9 -1 -6 21.93 2.50
10 1 -6 29.77 2.93
10 -1 -6 27.88 2.78
11 1 -6 9.01 1.68
11 -1 -6 8.26 1.64
12 -1 6 40.18 3.46
12 1 -6 37.02 3.14
12 -1 -6 38.73 3.10
13 -1 6 0.51 1.00
13 1 6 1.06 1.02
13 -1 -6 0.57 0.78
14 -1 6 63.61 4.08
14 1 6 65.63 4.01
14 -1 -6 71.62 3.94
15 -1 6 24.36 2.41
15 1 6 25.30 2.34
15 -1 -6 24.69 2.19
16 -1 6 2.93 0.93
16 1 6 1.21 0.70
17 -1 6 32.56 2.51
17 1 6 31.32 2.24
18 -1 6 49.55 2.83
19 -1 6 0.82 0.60
0 2 -6 180.35 6.82
-1 2 -6 114.14 5.24
1 2 -6 119.20 5.53
2 2 -6 12.59 1.84
3 2 -6 119.79 5.71
3 -2 -6 119.79 5.90
4 2 -6 9.51 1.70
4 -2 -6 9.64 1.78
5 2 -6 2.59 1.13
5 -2 -6 2.63 0.83
6 2 -6 68.47 4.42
6 -2 -6 65.11 4.27
7 2 -6 44.35 3.50
7 -2 -6 43.59 3.48
8 2 -6 80.48 4.76
8 -2 -6 79.46 4.71
9 2 -6 3.96 1.32
9 -2 -6 3.77 1.17
10 2 -6 5.85 1.53
10 -2 -6 4.89 1.19
11 -2 6 9.69 1.78
11 -2 -6 11.03 1.74
12 -2 6 26.63 2.75
12 -2 -6 37.10 2.96
13 -2 6 4.71 1.44
13 2 6 3.53 1.05
13 -2 -6 2.09 0.87
14 -2 6 43.53 3.27
14 -2 -6 51.62 3.17
15 -2 6 2.46 1.00
16 -2 6 5.44 1.08
17 -2 6 21.26 1.94
18 -2 6 30.89 2.16
18 2 -6 27.42 2.17
19 -2 6 15.36 1.39
0 3 6 217.10 7.93
1 3 6 67.68 4.33
-1 3 6 62.17 4.05
2 3 6 7.64 1.59
-2 3 6 3.81 1.20
3 3 6 23.84 2.61
-3 3 6 25.38 2.50
4 3 6 3.44 1.18
5 -3 -6 0.72 0.75
6 -3 -6 49.71 3.72
7 -3 -6 2.71 1.10
8 -3 6 10.93 1.87
8 -3 -6 4.85 1.31
9 -3 6 2.07 1.02
9 -3 -6 2.71 0.91
10 -3 6 23.93 2.52
10 -3 -6 26.43 2.57
11 -3 6 46.24 3.43
11 -3 -6 41.45 3.02
12 -3 6 27.14 2.59
12 -3 -6 23.70 2.20
13 -3 6 9.29 1.59
14 -3 6 21.50 2.16
15 -3 6 8.23 1.33
16 -3 6 72.56 3.55
17 -3 6 80.05 3.47
17 3 -6 72.51 3.70
18 -3 6 14.48 1.33
0 4 6 25.15 2.60
1 4 6 13.36 1.99
-1 4 6 11.75 1.82
2 4 6 34.37 3.09
-2 4 6 33.16 2.89
3 4 6 17.39 2.27
-3 4 6 14.35 1.95
4 4 6 3.01 1.09
5 4 6 13.96 1.98
6 4 6 4.89 1.24
6 -4 6 7.54 1.35
7 -4 6 50.35 3.36
7 -4 -6 49.02 3.50
8 -4 6 107.95 4.95
8 -4 -6 112.17 5.22
9 -4 6 44.04 3.08
9 -4 -6 39.64 2.98
10 -4 6 4.85 1.18
10 -4 -6 2.13 0.85
11 -4 6 68.86 3.71
11 -4 -6 69.10 3.64
12 -4 6 8.42 1.33
13 -4 6 -0.56 0.67
14 -4 6 16.54 1.66
14 4 -6 9.41 1.62
15 -4 6 26.74 1.94
15 4 -6 28.47 2.53
16 -4 6 20.49 1.58
16 4 -6 22.80 1.99
0 5 6 47.75 3.49
1 5 6 7.29 1.54
-1 5 6 5.59 1.41
2 5 6 14.26 1.96
-2 5 6 10.77 1.64
3 5 6 42.10 3.27
-3 5 6 34.93 2.83
4 5 6 13.27 1.94
-4 5 6 12.61 1.73
5 5 6 17.34 2.20
6 5 6 10.97 1.79
6 -5 -6 8.38 1.47
7 5 -6 23.69 2.52
7 -5 -6 22.05 2.19
8 5 -6 103.85 5.22
8 -5 -6 102.22 4.51
9 5 -6 64.83 4.02
9 -5 -6 61.98 3.32
10 5 -6 34.95 2.91
11 5 -6 4.34 1.12
12 5 -6 15.23 1.90
13 5 -6 1.89 0.76
14 5 -6 23.65 2.05
0 6 6 10.69 1.53
1 6 6 17.76 2.00
-1 6 6 16.46 1.84
2 6 6 33.81 2.74
-2 6 6 28.10 2.44
3 6 6 9.92 1.50
-3 6 6 8.00 1.31
4 6 6 1.14 0.72
-4 6 6 1.18 0.56
5 -6 -6 11.44 1.44
5 6 6 9.60 1.45
6 6 6 13.84 1.70
6 6 -6 9.35 1.39
6 -6 -6 9.85 1.33
7 6 -6 3.26 0.87
7 -6 -6 3.41 0.88
8 6 -6 12.98 1.59
9 6 -6 13.72 1.60
10 6 -6 56.19 3.15
0 7 6 45.69 2.62
1 7 6 32.93 2.25
2 7 6 3.89 0.86
3 7 6 30.93 2.14
4 7 6 5.33 0.94
0 0 -7 -0.98 0.87
1 0 -7 0.25 0.66
-1 0 -7 -0.72 0.80
2 0 -7 31.06 2.76
-2 0 -7 33.01 2.69
3 0 -7 0.67 0.66
4 0 -7 88.49 4.79
5 0 -7 1.22 0.96
6 0 -7 115.67 5.41
7 0 -7 -0.14 0.70
8 0 -7 20.35 2.26
9 0 -7 0.38 0.69
10 0 -7 125.10 5.32
11 0 7 1.38 0.96
11 0 -7 -0.29 0.61
12 0 7 18.80 2.06
12 0 -7 23.40 2.12
13 0 7 1.11 0.78
14 0 7 54.11 2.97
15 0 7 0.34 0.44
0 1 -7 -0.18 0.61
0 -1 -7 -0.27 0.72
-1 1 -7 11.96 1.69
1 1 -7 12.06 1.68
1 -1 -7 11.38 1.85
-1 -1 -7 10.79 1.68
2 1 -7 64.87 3.95
2 -1 -7 61.91 3.98
-2 -1 -7 63.05 3.84
3 1 -7 6.76 1.43
3 -1 -7 4.47 1.28
-3 -1 -7 5.57 1.25
4 1 -7 63.85 3.95
4 -1 -7 65.04 4.05
-4 -1 -7 62.99 3.65
5 1 -7 9.93 1.60
5 -1 -7 7.24 1.44
6 1 -7 1.85 0.88
6 -1 -7 3.03 1.20
7 1 -7 12.31 1.82
7 -1 -7 12.08 1.75
8 1 -7 4.18 1.15
8 -1 -7 4.17 1.12
9 1 -7 1.59 0.88
9 -1 -7 0.44 0.75
10 -1 7 31.77 2.80
10 1 -7 29.46 2.55
10 -1 -7 31.63 2.63
11 -1 7 4.47 1.14
11 1 7 5.47 1.30
11 -1 -7 4.38 1.20
12 -1 7 38.67 2.82
12 1 7 38.53 2.76
12 -1 -7 42.74 2.80
13 -1 7 14.02 1.64
13 1 7 13.59 1.57
13 -1 -7 15.08 1.66
14 -1 7 8.41 1.24
14 1 7 5.76 0.95
15 -1 7 2.98 0.76
0 -2 -7 0.70 0.83
1 2 -7 14.98 1.81
1 -2 -7 15.13 1.94
-1 -2 -7 13.74 1.93
2 2 -7 84.74 4.35
2 -2 -7 87.42 4.70
-2 -2 -7 83.98 4.48
3 2 -7 42.79 3.10
3 -2 -7 45.72 3.37
-3 -2 -7 43.28 3.14
4 2 -7 31.76 2.70
4 -2 -7 33.46 2.90
-4 -2 -7 32.10 2.62
5 2 -7 3.22 1.02
5 -2 -7 3.90 1.15
-5 -2 -7 2.57 0.91
6 -2 -7 14.47 1.92
7 -2 -7 5.54 1.33
8 -2 -7 28.29 2.54
9 -2 7 19.00 2.14
9 -2 -7 21.60 2.17
10 -2 7 25.03 2.33
10 -2 -7 21.35 2.05
11 -2 7 5.94 1.30
11 2 7 4.52 1.15
11 -2 -7 3.47 0.88
12 -2 7 34.58 2.50
12 -2 -7 37.25 2.44
13 -2 7 14.33 1.57
13 -2 -7 13.85 1.42
14 -2 7 11.06 1.31
0 -3 -7 -0.44 0.61
1 -3 -7 19.18 2.23
-1 -3 -7 19.50 2.13
2 -3 -7 22.73 2.33
-2 -3 -7 24.96 2.39
3 -3 -7 20.66 2.23
-3 -3 -7 15.99 1.98
4 -3 -7 88.68 4.55
-4 -3 -7 83.21 4.22
5 -3 7 15.82 1.93
5 -3 -7 15.32 1.88
-5 -3 -7 11.27 1.57
6 -3 7 35.61 2.75
6 -3 -7 35.36 2.79
-6 -3 -7 33.58 2.49
7 -3 7 11.60 1.62
7 -3 -7 11.82 1.65
8 -3 7 5.99 1.24
8 -3 -7 6.09 1.23
9 -3 7 48.39 2.99
9 -3 -7 52.57 3.09
10 -3 7 3.33 0.85
10 -3 -7 4.11 0.90
11 -3 7 12.28 1.43
11 -3 -7 12.55 1.40
12 -3 7 49.24 2.66
0 -4 -7 0.33 0.70
1 -4 -7 8.25 1.37
-1 -4 -7 9.93 1.49
2 -4 -7 12.14 1.66
-2 -4 -7 10.43 1.53
3 -4 -7 3.10 0.90
-3 -4 -7 0.97 0.64
4 -4 -7 8.99 1.38
-4 -4 -7 6.01 1.18
5 -4 -7 15.22 1.75
-5 -4 -7 14.40 1.63
6 -4 -7 24.25 2.10
-6 -4 -7 20.74 1.87
7 -4 -7 19.88 1.85
-7 -4 -7 16.84 1.60
8 -4 -7 13.21 1.48
9 -4 -7 38.21 2.35
10 4 -7 7.81 1.27
0 -5 -7 -0.85 0.66
1 -5 -7 40.75 2.63
-1 -5 -7 37.90 2.55
2 -5 -7 15.42 1.64
-2 -5 -7 13.14 1.51
3 -5 -7 11.56 1.39
-3 -5 -7 10.00 1.29
4 -5 -7 10.88 1.34
-4 -5 -7 7.23 1.09
5 -5 -7 28.75 2.06
-5 -5 -7 25.98 1.93
0 0 -8 16.24 1.53
1 0 -8 -0.08 0.58
2 0 -8 22.33 1.92
3 0 -8 1.00 0.57
4 0 -8 5.97 1.05
5 0 -8 -0.11 0.60
6 0 -8 11.67 1.34
7 0 -8 1.12 0.57
8 0 8 3.91 0.92
0 -1 -8 82.56 3.59
-1 -1 -8 2.91 0.81
1 -1 -8 1.82 0.65
2 -1 -8 26.03 2.02
3 -1 -8 18.22 1.74
4 -1 -8 3.14 0.82
5 -1 -8 -0.24 0.50
6 -1 -8 61.97 3.06
7 -1 8 13.61 1.53
7 -1 -8 14.04 1.43
0 -2 -8 9.52 1.20
-1 -2 -8 12.64 1.37
1 -2 -8 10.11 1.22
2 -2 -8 26.07 1.96
3 -2 -8 5.06 0.94
4 -2 -8 3.86 0.79
5 -2 -8 4.36 0.89
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 10311
_shelx_res_file
;
TITL FARM3A3_a.res in Pca2(1)
farm3a3.res
created by SHELXL-2016/6 at 09:14:09 on 02-Feb-2021
REM Old TITL FARM3A3_a.res in P1 New: Pca21
REM SHELXT solution in Pca2(1)
REM R1 0.073, Rweak 0.015, Alpha 0.001, Orientation as input
REM Flack x = 0.050 ( 0.011 ) from Parsons' quotients
REM Formula found by SHELXT: C15 Cl N2 O4
CELL 1.54180 23.7648 8.5785 6.9373 90.000 90.000 90.000
ZERR 4.000 0.0005 0.0002 0.0002 0.000 0.000 0.000
LATT -1
SYMM -X, -Y, 1/2+Z
SYMM 1/2+X, -Y, Z
SYMM 1/2-X, Y, 1/2+Z
SFAC C H CL N O
UNIT 56 56 4 12 16
L.S. 100
BOND $H
LIST 6
FMAP 2
temp -173
ACTA
conf
size 0.35 0.25 0.20
LIST 6
PLAN 20
WGHT 0.024600
FVAR 0.36501
CL1 3 0.570214 -0.023059 0.588833 11.00000 0.01457 0.01765 =
0.02682 0.00126 0.00127 0.00108
O1 5 0.203398 0.577846 0.447382 11.00000 0.01615 0.01207 =
0.03565 -0.00256 -0.00303 0.00261
AFIX 3
H1O 2 0.173346 0.628146 0.423968 11.00000 0.06548
AFIX 0
O2 5 0.158081 0.361423 0.356092 11.00000 0.01449 0.01669 =
0.02959 -0.00189 -0.00275 -0.00054
O1W 5 0.111875 0.717376 0.381195 11.00000 0.01464 0.01556 =
0.03944 -0.00374 0.00052 0.00120
AFIX 3
H1W 2 0.099691 0.795537 0.443882 11.00000 0.05525
H2W 2 0.083778 0.656959 0.368369 11.00000 0.04969
AFIX 0
O2W 5 0.447050 0.070782 0.642571 11.00000 0.01401 0.03097 =
0.02513 0.00416 -0.00063 0.00525
AFIX 3
H3W 2 0.480646 0.041213 0.621884 11.00000 0.02830
H4W 2 0.442609 0.065082 0.763959 11.00000 0.03629
AFIX 0
N1 4 0.360312 0.209243 0.471779 11.00000 0.01121 0.01495 =
0.01807 -0.00134 0.00000 0.00104
AFIX 3
H1N 2 0.391915 0.168100 0.498390 11.00000 0.02517
AFIX 0
N2 4 0.510445 0.454032 0.360534 11.00000 0.01623 0.01766 =
0.02308 0.00285 0.00073 -0.00257
N3 4 0.406490 0.602114 0.407753 11.00000 0.01903 0.01484 =
0.02388 0.00134 0.00055 0.00058
C1 1 0.256626 0.345902 0.433094 11.00000 0.01365 0.01657 =
0.01277 -0.00355 -0.00299 0.00124
C2 1 0.304915 0.429636 0.400930 11.00000 0.01585 0.01450 =
0.01718 -0.00034 0.00008 0.00128
AFIX 43
H2 2 0.302547 0.536313 0.365072 11.00000 -1.20000
AFIX 0
C3 1 0.357852 0.358436 0.420746 11.00000 0.01672 0.01234 =
0.01420 -0.00136 0.00124 0.00070
C4 1 0.313720 0.118966 0.504733 11.00000 0.01417 0.01410 =
0.01540 -0.00206 0.00061 -0.00259
C5 1 0.321265 -0.037124 0.560290 11.00000 0.01747 0.01413 =
0.01874 -0.00273 -0.00101 0.00214
AFIX 43
H5 2 0.357955 -0.080287 0.570615 11.00000 -1.20000
AFIX 0
C6 1 0.274719 -0.125948 0.599307 11.00000 0.02184 0.01195 =
0.01811 -0.00109 -0.00240 -0.00239
AFIX 43
H6 2 0.279056 -0.232004 0.635811 11.00000 -1.20000
AFIX 0
C7 1 0.220528 -0.060826 0.585562 11.00000 0.01773 0.01711 =
0.01765 -0.00413 0.00206 -0.00514
AFIX 43
H7 2 0.188770 -0.123487 0.615776 11.00000 -1.20000
AFIX 0
C8 1 0.212444 0.090260 0.529855 11.00000 0.01346 0.01807 =
0.01607 -0.00373 0.00023 -0.00063
AFIX 43
H8 2 0.175378 0.130999 0.520286 11.00000 -1.20000
AFIX 0
C9 1 0.259404 0.186610 0.486183 11.00000 0.01525 0.01616 =
0.01267 -0.00260 -0.00182 -0.00048
C10 1 0.410893 0.446163 0.396629 11.00000 0.01940 0.01470 =
0.01550 0.00143 -0.00050 -0.00050
C11 1 0.462300 0.372460 0.366593 11.00000 0.01798 0.01359 =
0.02187 0.00007 -0.00083 -0.00104
AFIX 43
H11 2 0.463333 0.262561 0.350101 11.00000 -1.20000
AFIX 0
C12 1 0.506595 0.607855 0.379357 11.00000 0.01792 0.01732 =
0.02477 0.00232 0.00045 -0.00455
AFIX 43
H12 2 0.539991 0.668705 0.380945 11.00000 -1.20000
AFIX 0
C13 1 0.454387 0.682158 0.396898 11.00000 0.02115 0.01161 =
0.02830 0.00169 -0.00088 -0.00264
AFIX 43
H13 2 0.453103 0.792789 0.401174 11.00000 -1.20000
AFIX 0
C14 1 0.200161 0.428010 0.408265 11.00000 0.01341 0.01369 =
0.01760 0.00046 0.00198 0.00064
HKLF 4
REM FARM3A3_a.res in Pca2(1)
REM R1 = 0.0266 for 2018 Fo > 4sig(Fo) and 0.0297 for all 2129 data
REM 205 parameters refined using 1 restraints
END
WGHT 0.0237 0.0000
REM Highest difference peak 0.256, deepest hole -0.159, 1-sigma level 0.041
Q1 1 0.5722 0.0872 0.5820 11.00000 0.05 0.26
Q2 1 0.2313 0.3811 0.4054 11.00000 0.05 0.20
Q3 1 0.5698 -0.1472 0.5979 11.00000 0.05 0.20
Q4 1 0.5696 -0.0089 0.4301 11.00000 0.05 0.17
Q5 1 0.1218 0.4169 0.3501 11.00000 0.05 0.16
Q6 1 0.5966 0.0242 0.4190 11.00000 0.05 0.14
Q7 1 0.2921 -0.0525 0.6139 11.00000 0.05 0.14
Q8 1 0.4826 0.4123 0.3871 11.00000 0.05 0.14
Q9 1 0.2829 0.1676 0.4984 11.00000 0.05 0.14
Q10 1 0.1701 0.3623 0.5345 11.00000 0.05 0.13
Q11 1 0.5701 -0.0841 0.7578 11.00000 0.05 0.13
Q12 1 0.3702 0.6583 0.4071 11.00000 0.05 0.13
Q13 1 0.2382 0.1259 0.4733 11.00000 0.05 0.13
Q14 1 0.2545 0.2577 0.4386 11.00000 0.05 0.13
Q15 1 0.3040 -0.0775 0.5172 11.00000 0.05 0.13
Q16 1 0.3292 0.4003 0.4340 11.00000 0.05 0.13
Q17 1 0.2470 -0.0742 0.6211 11.00000 0.05 0.12
Q18 1 0.0999 0.8210 0.6787 11.00000 0.05 0.12
Q19 1 0.4618 -0.1014 0.7782 11.00000 0.05 0.12
Q20 1 0.1284 0.2036 0.4955 11.00000 0.05 0.12
;
_shelx_res_checksum 57997
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1 0.57021(3) -0.02306(7) 0.58883(12) 0.01968(16) Uani d 1 . .
O O1 0.20340(8) 0.5778(2) 0.4474(3) 0.0213(5) Uani d 1 . .
H H1O 0.173346 0.628146 0.423968 0.065(15) Uiso d 1 . .
O O2 0.15808(8) 0.3614(2) 0.3561(3) 0.0203(5) Uani d 1 . .
O O1W 0.11188(8) 0.7174(2) 0.3812(4) 0.0232(5) Uani d 1 . .
H H1W 0.099691 0.795537 0.443882 0.055(14) Uiso d 1 . .
H H2W 0.083778 0.656959 0.368369 0.050(13) Uiso d 1 . .
O O2W 0.44705(8) 0.0708(2) 0.6426(3) 0.0234(5) Uani d 1 . .
H H3W 0.480646 0.041213 0.621884 0.028(9) Uiso d 1 . .
H H4W 0.442609 0.065082 0.763959 0.036(12) Uiso d 1 . .
N N1 0.36031(9) 0.2092(3) 0.4718(3) 0.0147(5) Uani d 1 . .
H H1N 0.391915 0.168100 0.498390 0.025(10) Uiso d 1 . .
N N2 0.51044(10) 0.4540(3) 0.3605(4) 0.0190(6) Uani d 1 . .
N N3 0.40649(10) 0.6021(3) 0.4078(4) 0.0193(6) Uani d 1 . .
C C1 0.25663(11) 0.3459(3) 0.4331(4) 0.0143(6) Uani d 1 . .
C C2 0.30491(11) 0.4296(3) 0.4009(4) 0.0158(6) Uani d 1 . .
H H2 0.302547 0.536313 0.365072 0.019 Uiso calc 1 . .
C C3 0.35785(11) 0.3584(3) 0.4207(4) 0.0144(6) Uani d 1 . .
C C4 0.31372(11) 0.1190(3) 0.5047(4) 0.0146(6) Uani d 1 . .
C C5 0.32126(12) -0.0371(3) 0.5603(4) 0.0168(6) Uani d 1 . .
H H5 0.357955 -0.080287 0.570615 0.020 Uiso calc 1 . .
C C6 0.27472(11) -0.1259(3) 0.5993(5) 0.0173(6) Uani d 1 . .
H H6 0.279056 -0.232004 0.635811 0.021 Uiso calc 1 . .
C C7 0.22053(11) -0.0608(3) 0.5856(5) 0.0175(6) Uani d 1 . .
H H7 0.188770 -0.123487 0.615776 0.021 Uiso calc 1 . .
C C8 0.21244(11) 0.0903(3) 0.5299(4) 0.0159(6) Uani d 1 . .
H H8 0.175378 0.130999 0.520286 0.019 Uiso calc 1 . .
C C9 0.25940(11) 0.1866(3) 0.4862(4) 0.0147(6) Uani d 1 . .
C C10 0.41089(12) 0.4462(3) 0.3966(4) 0.0165(6) Uani d 1 . .
C C11 0.46230(11) 0.3725(3) 0.3666(5) 0.0178(6) Uani d 1 . .
H H11 0.463333 0.262561 0.350101 0.021 Uiso calc 1 . .
C C12 0.50659(12) 0.6079(3) 0.3794(5) 0.0200(7) Uani d 1 . .
H H12 0.539991 0.668705 0.380945 0.024 Uiso calc 1 . .
C C13 0.45439(11) 0.6822(3) 0.3969(5) 0.0204(7) Uani d 1 . .
H H13 0.453103 0.792789 0.401174 0.024 Uiso calc 1 . .
C C14 0.20016(11) 0.4280(3) 0.4083(4) 0.0149(6) Uani 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
Cl1 0.0146(3) 0.0177(3) 0.0268(4) 0.0011(3) 0.0013(3) 0.0013(4)
O1 0.0162(10) 0.0121(10) 0.0357(14) 0.0026(8) -0.0030(9) -0.0026(10)
O2 0.0145(9) 0.0167(11) 0.0296(12) -0.0005(9) -0.0027(10) -0.0019(10)
O1W 0.0146(10) 0.0156(10) 0.0394(13) 0.0012(9) 0.0005(10) -0.0037(11)
O2W 0.0140(9) 0.0310(12) 0.0251(13) 0.0052(9) -0.0006(9) 0.0042(10)
N1 0.0112(11) 0.0149(12) 0.0181(13) 0.0010(10) 0.0000(10) -0.0013(11)
N2 0.0162(13) 0.0177(13) 0.0231(13) -0.0026(10) 0.0007(11) 0.0028(12)
N3 0.0190(12) 0.0148(12) 0.0239(15) 0.0006(10) 0.0005(11) 0.0013(12)
C1 0.0137(13) 0.0166(14) 0.0128(14) 0.0012(11) -0.0030(12) -0.0036(12)
C2 0.0159(14) 0.0145(13) 0.0172(17) 0.0013(11) 0.0001(12) -0.0003(13)
C3 0.0167(13) 0.0123(14) 0.0142(14) 0.0007(11) 0.0012(12) -0.0014(12)
C4 0.0142(13) 0.0141(14) 0.0154(13) -0.0026(11) 0.0006(12) -0.0021(12)
C5 0.0175(12) 0.0141(14) 0.0187(17) 0.0021(11) -0.0010(13) -0.0027(13)
C6 0.0218(13) 0.0119(12) 0.0181(15) -0.0024(10) -0.0024(15) -0.0011(14)
C7 0.0177(12) 0.0171(13) 0.0176(14) -0.0051(10) 0.0021(15) -0.0041(15)
C8 0.0135(13) 0.0181(14) 0.0161(16) -0.0006(12) 0.0002(11) -0.0037(12)
C9 0.0152(13) 0.0162(14) 0.0127(14) -0.0005(12) -0.0018(11) -0.0026(12)
C10 0.0194(14) 0.0147(14) 0.0155(16) -0.0005(11) -0.0005(12) 0.0014(13)
C11 0.0180(13) 0.0136(14) 0.0219(14) -0.0010(12) -0.0008(14) 0.0001(14)
C12 0.0179(14) 0.0173(15) 0.0248(18) -0.0046(12) 0.0005(14) 0.0023(14)
C13 0.0211(14) 0.0116(13) 0.0283(19) -0.0026(12) -0.0009(13) 0.0017(13)
C14 0.0134(14) 0.0137(13) 0.0176(17) 0.0006(11) 0.0020(12) 0.0005(12)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C14 O1 H1O . . 114.0 ?
H1W O1W H2W . . 105.5 ?
H3W O2W H4W . . 105.5 ?
C3 N1 C4 . . 123.6(2) ?
C3 N1 H1N . . 119.8 ?
C4 N1 H1N . . 116.3 ?
C12 N2 C11 . . 117.1(2) ?
C13 N3 C10 . . 116.3(2) ?
C2 C1 C9 . . 120.5(2) ?
C2 C1 C14 . . 118.4(2) ?
C9 C1 C14 . . 121.0(2) ?
C1 C2 C3 . . 120.4(3) ?
C1 C2 H2 . . 119.8 ?
C3 C2 H2 . . 119.8 ?
N1 C3 C2 . . 118.9(3) ?
N1 C3 C10 . . 118.9(2) ?
C2 C3 C10 . . 122.1(3) ?
N1 C4 C5 . . 118.8(2) ?
N1 C4 C9 . . 119.2(3) ?
C5 C4 C9 . . 122.0(3) ?
C6 C5 C4 . . 118.8(3) ?
C6 C5 H5 . . 120.6 ?
C4 C5 H5 . . 120.6 ?
C5 C6 C7 . . 120.3(3) ?
C5 C6 H6 . . 119.8 ?
C7 C6 H6 . . 119.8 ?
C8 C7 C6 . . 121.6(2) ?
C8 C7 H7 . . 119.2 ?
C6 C7 H7 . . 119.2 ?
C7 C8 C9 . . 120.1(3) ?
C7 C8 H8 . . 119.9 ?
C9 C8 H8 . . 119.9 ?
C1 C9 C4 . . 117.4(2) ?
C1 C9 C8 . . 125.4(3) ?
C4 C9 C8 . . 117.2(3) ?
N3 C10 C11 . . 122.0(3) ?
N3 C10 C3 . . 115.7(2) ?
C11 C10 C3 . . 122.3(3) ?
N2 C11 C10 . . 121.1(3) ?
N2 C11 H11 . . 119.5 ?
C10 C11 H11 . . 119.5 ?
N2 C12 C13 . . 121.4(3) ?
N2 C12 H12 . . 119.3 ?
C13 C12 H12 . . 119.3 ?
N3 C13 C12 . . 121.8(3) ?
N3 C13 H13 . . 119.1 ?
C12 C13 H13 . . 119.1 ?
O2 C14 O1 . . 124.9(3) ?
O2 C14 C1 . . 123.0(3) ?
O1 C14 C1 . . 112.1(2) ?
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
O1 C14 . 1.316(3) ?
O1 H1O . 0.8501 ?
O2 C14 . 1.207(3) ?
O1W H1W . 0.8500 ?
O1W H2W . 0.8499 ?
O2W H3W . 0.8499 ?
O2W H4W . 0.8501 ?
N1 C3 . 1.329(4) ?
N1 C4 . 1.370(3) ?
N1 H1N . 0.8501 ?
N2 C12 . 1.329(4) ?
N2 C11 . 1.342(4) ?
N3 C13 . 1.331(4) ?
N3 C10 . 1.344(4) ?
C1 C2 . 1.372(4) ?
C1 C9 . 1.417(4) ?
C1 C14 . 1.525(4) ?
C2 C3 . 1.405(4) ?
C2 H2 . 0.9500 ?
C3 C10 . 1.478(4) ?
C4 C5 . 1.405(4) ?
C4 C9 . 1.421(4) ?
C5 C6 . 1.370(4) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.407(4) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.366(4) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.421(4) ?
C8 H8 . 0.9500 ?
C10 C11 . 1.391(4) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.400(4) ?
C12 H12 . 0.9500 ?
C13 H13 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1N O2W . 0.85 1.85 2.658(3) 159 yes
O1 H1O O1W . 0.85 1.68 2.525(3) 176 yes
O1W H1W Cl1 3_465 0.85 2.30 3.151(2) 174 yes
O1W H2W N2 3_465 0.85 1.99 2.827(3) 170 yes
O2W H3W Cl1 . 0.85 2.21 3.058(2) 175 yes
O2W H4W Cl1 2_655 0.85 2.30 3.149(2) 174 yes
C5 H5 O2W . 0.95 2.53 3.181(3) 126 yes
C8 H8 O2 . 0.95 2.32 2.921(3) 121 yes
C8 H8 Cl1 3_455 0.95 2.71 3.453(3) 136 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C9 C1 C2 C3 . . . . -0.2(5) ?
C14 C1 C2 C3 . . . . -179.5(3) ?
C4 N1 C3 C2 . . . . 0.7(4) ?
C4 N1 C3 C10 . . . . 177.6(3) ?
C1 C2 C3 N1 . . . . -0.3(4) ?
C1 C2 C3 C10 . . . . -177.0(3) ?
C3 N1 C4 C5 . . . . -179.3(3) ?
C3 N1 C4 C9 . . . . -0.7(4) ?
N1 C4 C5 C6 . . . . 177.9(3) ?
C9 C4 C5 C6 . . . . -0.6(5) ?
C4 C5 C6 C7 . . . . -0.6(5) ?
C5 C6 C7 C8 . . . . 1.3(5) ?
C6 C7 C8 C9 . . . . -0.7(5) ?
C2 C1 C9 C4 . . . . 0.2(4) ?
C14 C1 C9 C4 . . . . 179.5(3) ?
C2 C1 C9 C8 . . . . 177.5(3) ?
C14 C1 C9 C8 . . . . -3.1(5) ?
N1 C4 C9 C1 . . . . 0.2(4) ?
C5 C4 C9 C1 . . . . 178.7(3) ?
N1 C4 C9 C8 . . . . -177.4(3) ?
C5 C4 C9 C8 . . . . 1.1(4) ?
C7 C8 C9 C1 . . . . -177.8(3) ?
C7 C8 C9 C4 . . . . -0.5(4) ?
C13 N3 C10 C11 . . . . -2.8(5) ?
C13 N3 C10 C3 . . . . 176.4(3) ?
N1 C3 C10 N3 . . . . -159.1(3) ?
C2 C3 C10 N3 . . . . 17.7(4) ?
N1 C3 C10 C11 . . . . 20.2(5) ?
C2 C3 C10 C11 . . . . -163.1(3) ?
C12 N2 C11 C10 . . . . -1.7(5) ?
N3 C10 C11 N2 . . . . 4.6(5) ?
C3 C10 C11 N2 . . . . -174.6(3) ?
C11 N2 C12 C13 . . . . -2.5(5) ?
C10 N3 C13 C12 . . . . -1.4(5) ?
N2 C12 C13 N3 . . . . 4.3(5) ?
C2 C1 C14 O2 . . . . 149.1(3) ?
C9 C1 C14 O2 . . . . -30.3(5) ?
C2 C1 C14 O1 . . . . -30.0(4) ?
C9 C1 C14 O1 . . . . 150.6(3) ?
_cod_database_fobs_code 2022624