#------------------------------------------------------------------------------
#$Date: 2022-06-11 02:50:27 +0100 (Sat, 11 Jun 2022) $
#$Revision: 275969 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/41/2244113.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_2244113
loop_
_publ_author_name
'Padgett, Clifford W.'
'Lynch, Will E.'
'Groneck, Erin N.'
'Raymundo, Melina'
'Adams, Desiree'
_publ_section_title
;
Crystal structures of three zinc(II) halide coordination complexes with
quinoline N-oxide
;
_journal_coeditor_code ZV2014
_journal_issue 7
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2056989022005953
_journal_volume 78
_journal_year 2022
_chemical_formula_iupac '[Zn I2 (C9 H7 N1 O1)2]'
_chemical_formula_moiety 'C18 H14 I2 N2 O2 Zn'
_chemical_formula_sum 'C18 H14 I2 N2 O2 Zn'
_chemical_formula_weight 609.48
_chemical_name_systematic
;
Diiodidodobis(quinoline N-oxide-\kO)zinc(II)
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha 90
_cell_angle_beta 97.192(4)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 16.7231(7)
_cell_length_b 7.6155(4)
_cell_length_c 15.8689(7)
_cell_measurement_reflns_used 3422
_cell_measurement_temperature 297.4(5)
_cell_measurement_theta_max 24.1310
_cell_measurement_theta_min 2.5740
_cell_volume 2005.08(16)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018/1 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device 'two-circle diffractometer'
_diffrn_measurement_device_type 'Rigaku XtaLAB mini'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0319
_diffrn_reflns_av_unetI/netI 0.0320
_diffrn_reflns_limit_h_max 20
_diffrn_reflns_limit_h_min -20
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -8
_diffrn_reflns_limit_l_max 19
_diffrn_reflns_limit_l_min -19
_diffrn_reflns_number 11510
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 25.349
_diffrn_reflns_theta_min 2.455
_exptl_absorpt_coefficient_mu 4.317
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.89604
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2019)
;
_exptl_crystal_colour 'clear colourless'
_exptl_crystal_density_diffrn 2.019
_exptl_crystal_description block
_exptl_crystal_F_000 1152
_exptl_crystal_size_max 0.3
_exptl_crystal_size_mid 0.3
_exptl_crystal_size_min 0.3
_refine_diff_density_max 0.795
_refine_diff_density_min -0.814
_refine_ls_extinction_coef 0.00071(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/1 (Sheldrick 2015a)
;
_refine_ls_goodness_of_fit_ref 1.069
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 227
_refine_ls_number_reflns 3668
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.069
_refine_ls_R_factor_all 0.0536
_refine_ls_R_factor_gt 0.0349
_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^)+(0.0249P)^2^+3.8317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0726
_refine_ls_wR_factor_ref 0.0851
_reflns_number_gt 2748
_reflns_number_total 3668
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file zv2014sup1.cif
_cod_data_source_block III
_cod_database_code 2244113
_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 0.357
_shelx_estimated_absorpt_t_max 0.357
_shelx_hkl_file
;
-2 0 0 3953.19 43.92
-2 0 0 3711.01 43.20
3 0 0 35.66 2.47
-3 0 0 38.23 2.42
3 0 0 38.56 1.97
4 0 0 7131.04 76.17
4 0 0 7326.71 80.29
-5 0 0 212.62 7.82
5 0 0 216.20 6.37
5 0 0 230.57 8.21
-6 0 0 5004.45 63.99
6 0 0 5089.02 59.39
6 0 0 5133.83 64.63
-7 0 0 171.69 8.15
7 0 0 183.18 6.85
7 0 0 179.71 8.54
-8 0 0 3800.05 54.94
8 0 0 3835.68 55.87
8 0 0 3791.55 49.52
9 0 0 5.52 1.68
-9 0 0 3.29 0.93
9 0 0 5.70 1.39
-10 0 0 785.22 21.99
10 0 0 756.88 22.22
10 0 0 775.94 18.21
-11 0 0 0.53 1.45
11 0 0 1.93 0.97
12 0 0 186.52 11.72
-12 0 0 205.89 11.82
13 0 0 108.59 9.16
-13 0 0 116.40 9.19
14 0 0 101.79 9.32
-14 0 0 104.82 9.06
15 0 0 11.68 3.21
-15 0 0 14.49 3.22
16 0 0 7.74 2.80
-16 0 0 4.20 2.13
17 0 0 36.97 6.48
-17 0 0 29.26 5.21
18 0 0 1.29 1.54
-18 0 0 0.03 2.23
19 0 0 58.20 8.55
0 1 0 0.48 0.43
0 -1 0 0.30 0.37
1 1 0 2503.16 31.99
1 -1 0 2483.84 29.49
-1 1 0 2471.98 29.47
-1 -1 0 2484.94 31.58
-2 1 0 19.10 1.81
-2 -1 0 14.81 1.61
2 1 0 15.93 1.88
-2 1 0 16.55 1.38
2 -1 0 18.17 1.45
3 1 0 3280.94 43.04
3 -1 0 3181.31 38.47
-3 -1 0 3217.65 40.81
-3 1 0 3162.86 40.65
-4 -1 0 400.58 10.78
4 1 0 398.35 11.88
-4 1 0 396.11 10.58
4 -1 0 401.81 9.56
-5 -1 0 1519.69 26.20
5 1 0 1582.40 28.67
-5 1 0 1602.09 26.52
5 -1 0 1627.06 25.12
-6 -1 0 553.21 14.75
6 1 0 589.57 16.62
-6 1 0 537.66 14.46
6 -1 0 567.49 13.94
-7 -1 0 946.05 21.44
7 1 0 1006.16 23.89
-7 1 0 982.63 21.87
7 -1 0 984.93 20.64
-8 -1 0 357.80 12.96
8 1 0 363.07 14.32
-8 1 0 328.33 12.53
8 -1 0 344.10 12.17
-9 -1 0 1137.93 26.16
9 1 0 1164.88 28.58
-9 1 0 1147.14 26.34
9 -1 0 1127.29 25.29
10 -1 0 599.36 18.57
-10 -1 0 604.50 19.07
10 1 0 596.64 20.79
-10 1 0 587.66 19.10
10 1 0 596.84 17.31
11 -1 0 588.56 19.47
-11 -1 0 609.12 19.95
11 1 0 576.00 21.04
-11 1 0 591.39 20.00
11 1 0 559.16 17.40
12 1 0 185.41 12.20
12 -1 0 191.66 11.32
12 1 0 194.26 10.18
-12 1 0 189.43 11.52
-12 -1 0 209.44 11.83
13 1 0 182.99 12.76
13 -1 0 196.03 12.15
13 1 0 189.68 10.43
-13 1 0 185.72 12.06
-13 -1 0 201.51 12.16
14 1 0 429.72 20.46
14 -1 0 392.21 18.17
14 1 0 384.33 15.76
-14 1 0 389.74 18.27
-14 -1 0 426.78 18.51
15 1 0 208.36 14.58
-15 1 0 189.05 13.16
-15 -1 0 205.12 13.16
15 -1 0 192.21 13.38
15 1 0 178.33 10.85
16 -1 0 58.02 7.53
-16 -1 0 54.56 6.96
-16 1 0 56.00 7.10
16 1 0 59.18 8.04
17 -1 0 64.30 8.21
-17 -1 0 70.61 7.94
-17 1 0 67.71 8.34
17 1 0 69.43 9.11
18 -1 0 35.44 6.78
-18 1 0 35.67 6.54
18 1 0 46.49 8.06
19 -1 0 21.57 5.18
19 1 0 23.27 5.87
0 2 0 13.14 1.66
-1 2 0 3.00 1.08
1 2 0 2.38 1.06
-1 -2 0 4.04 1.07
-2 2 0 947.57 17.72
2 2 0 941.86 20.17
-2 -2 0 909.64 19.57
3 2 0 575.69 16.04
3 -2 0 548.02 12.44
-3 -2 0 563.91 14.87
4 -2 0 54.52 3.64
-4 2 0 59.77 4.64
-4 -2 0 50.85 4.41
4 2 0 52.63 4.85
5 -2 0 1397.64 23.86
5 2 0 1404.39 29.51
-5 -2 0 1398.68 27.19
-5 2 0 1403.28 27.38
6 2 0 2.85 1.05
-6 -2 0 2.54 1.09
-6 2 0 4.59 1.41
7 -2 0 636.65 16.38
-7 2 0 634.08 18.43
-7 -2 0 622.27 18.20
7 2 0 658.86 20.55
8 -2 0 181.16 8.71
-8 2 0 158.54 9.24
-8 -2 0 186.64 9.84
8 2 0 177.76 10.88
9 -2 0 417.58 14.51
-9 2 0 431.79 16.20
-9 -2 0 435.66 16.16
9 2 0 468.54 18.60
10 -2 0 85.90 6.65
-10 2 0 90.07 7.60
-10 -2 0 94.54 7.63
10 2 0 89.06 8.51
11 -2 0 510.00 17.79
-11 2 0 502.27 19.23
-11 -2 0 494.67 18.68
11 2 0 550.74 21.98
12 -2 0 181.37 10.98
-12 2 0 189.37 11.93
-12 -2 0 200.55 12.05
12 2 0 197.28 13.67
13 -2 0 275.68 14.23
13 2 0 323.26 18.11
-13 2 0 291.34 15.67
13 2 0 303.19 14.77
-13 -2 0 306.43 15.47
14 -2 0 75.01 7.72
-14 -2 0 63.20 7.19
14 2 0 58.17 7.59
-14 2 0 74.84 8.14
14 2 0 63.23 6.67
15 -2 0 55.59 6.99
-15 -2 0 59.21 7.09
15 2 0 48.49 7.41
-15 2 0 53.04 7.24
15 2 0 48.77 6.10
16 2 0 178.20 14.54
-16 2 0 145.75 12.31
16 -2 0 169.38 12.79
-16 -2 0 158.14 12.08
16 2 0 155.93 11.30
17 -2 0 42.38 6.90
-17 -2 0 34.31 5.76
17 2 0 42.77 7.67
17 2 0 32.41 5.48
-17 2 0 39.41 6.73
18 2 0 69.17 9.85
18 -2 0 58.22 8.29
-18 2 0 55.26 8.13
19 -2 0 10.07 3.95
19 2 0 3.40 1.97
0 3 0 -0.47 1.63
1 3 0 4.39 1.18
-1 3 0 1.73 1.24
-2 3 0 6.09 1.49
2 3 0 11.92 2.26
-2 -3 0 12.36 2.42
-3 -3 0 232.53 10.98
-3 3 0 218.23 9.30
3 3 0 241.04 11.39
-4 -3 0 84.97 6.59
-4 3 0 72.32 6.11
4 3 0 86.72 7.17
5 -3 0 13.35 2.33
-5 -3 0 18.13 3.24
5 3 0 18.25 3.11
-5 3 0 11.08 2.53
6 3 0 380.62 16.15
6 -3 0 346.70 11.83
-6 -3 0 340.96 14.29
-6 3 0 355.98 14.58
7 -3 0 53.84 4.70
7 3 0 57.46 6.39
-7 3 0 63.72 6.20
-7 -3 0 52.91 5.74
8 -3 0 214.48 9.86
8 3 0 215.63 13.11
-8 3 0 220.61 12.22
-8 -3 0 232.51 12.27
9 3 0 7.78 3.06
-9 -3 0 6.02 1.74
-9 3 0 11.68 3.12
9 -3 0 11.19 2.46
10 -3 0 118.57 7.95
10 3 0 129.63 10.72
-10 3 0 123.38 9.39
-10 -3 0 117.40 9.02
11 3 0 -0.59 1.46
-11 -3 0 -1.94 1.89
-11 3 0 -2.05 1.40
11 -3 0 0.14 0.92
12 -3 0 188.16 11.17
-12 -3 0 192.95 12.44
-12 3 0 206.55 13.26
13 3 0 50.80 7.74
-13 -3 0 38.64 5.60
-13 3 0 51.03 6.75
13 -3 0 50.12 6.03
14 3 0 38.56 6.35
-14 -3 0 38.13 5.78
-14 3 0 41.02 6.30
14 -3 0 30.45 5.02
15 -3 0 1.51 1.17
-15 -3 0 -0.81 2.27
15 3 0 -0.03 1.85
15 3 0 -0.10 1.36
-15 3 0 -1.14 1.54
16 -3 0 0.05 1.30
-16 -3 0 -0.53 1.50
16 3 0 -5.60 3.84
16 3 0 -0.16 2.02
-16 3 0 -0.03 2.25
17 3 0 1.10 2.19
17 -3 0 0.30 1.73
17 3 0 3.57 2.29
-17 3 0 5.49 2.72
-18 3 0 -0.80 1.53
18 3 0 -3.83 3.62
0 4 0 73.42 6.44
-1 4 0 5.44 1.61
1 4 0 11.59 2.41
-2 -4 0 10.39 1.55
2 4 0 8.48 1.83
-2 4 0 14.39 2.24
-3 -4 0 146.11 10.03
3 4 0 162.38 10.55
-3 4 0 154.75 8.92
-4 -4 0 68.30 6.74
-4 4 0 64.67 5.66
4 4 0 74.33 7.31
5 4 0 341.18 16.68
-5 4 0 342.97 13.51
-5 -4 0 352.15 15.89
-5 4 0 313.82 15.08
-6 -4 0 6.00 2.21
-6 4 0 2.79 1.17
-6 4 0 2.13 1.80
7 -4 0 289.39 12.08
7 4 0 301.64 16.26
-7 4 0 290.77 15.10
-7 -4 0 300.03 15.32
-8 -4 0 9.12 2.97
8 4 0 7.23 3.05
8 -4 0 8.95 2.17
-8 4 0 13.08 3.45
9 -4 0 376.62 14.67
9 4 0 345.95 18.92
-9 4 0 359.90 17.87
-9 -4 0 353.66 17.19
-10 -4 0 12.15 3.10
10 4 0 2.13 2.45
10 -4 0 8.94 2.44
-10 4 0 13.40 4.18
11 -4 0 130.56 9.03
11 4 0 136.78 12.25
-11 4 0 143.12 11.57
-11 -4 0 132.04 10.77
-12 -4 0 1.65 1.97
12 -4 0 -0.69 1.00
-12 4 0 -1.12 1.54
13 -4 0 189.11 11.63
13 4 0 207.93 16.07
-13 4 0 194.29 14.23
-13 -4 0 175.84 13.08
14 4 0 15.23 5.07
14 -4 0 12.19 3.30
-14 4 0 19.59 4.93
-14 -4 0 12.85 3.60
-15 4 0 39.40 7.09
15 4 0 40.67 7.40
-15 -4 0 32.21 5.82
-16 4 0 5.19 2.99
16 4 0 6.54 3.35
-16 -4 0 2.46 2.28
17 4 0 13.67 4.45
-17 4 0 9.99 3.69
17 4 0 10.40 3.98
0 5 0 -1.92 2.82
1 5 0 450.95 18.67
-1 5 0 466.90 18.38
2 5 0 9.89 2.82
-2 5 0 10.69 2.73
3 5 0 248.27 14.47
-3 5 0 258.28 13.25
-4 5 0 10.05 2.57
4 5 0 1.18 1.56
-4 -5 0 9.41 3.26
5 5 0 154.61 11.82
-5 5 0 145.17 9.66
-5 5 0 167.43 12.12
-5 -5 0 151.54 11.78
-6 5 0 37.18 5.50
-6 5 0 37.01 4.70
6 5 0 37.71 6.04
-6 -5 0 44.79 6.40
7 5 0 60.29 7.52
-7 5 0 45.09 6.36
-7 5 0 54.17 5.97
-7 -5 0 53.68 7.12
-8 -5 0 101.81 9.76
8 5 0 89.76 9.59
-8 5 0 91.72 7.77
-8 5 0 91.42 9.36
9 5 0 31.18 5.90
-9 5 0 51.33 7.31
-9 5 0 35.87 5.05
-9 -5 0 37.00 6.00
10 5 0 45.29 7.08
10 -5 0 41.78 5.17
-10 -5 0 43.30 6.62
-10 5 0 40.35 6.56
11 5 0 20.89 4.19
11 -5 0 21.62 3.83
-11 -5 0 20.08 4.45
-11 5 0 23.68 5.29
12 5 0 5.32 2.93
-12 -5 0 1.46 1.73
-12 5 0 1.43 2.14
13 5 0 30.29 6.75
-13 -5 0 28.26 5.65
-13 5 0 35.30 6.26
14 5 0 8.32 3.71
-14 -5 0 5.62 2.57
-14 5 0 1.65 1.69
15 5 0 15.10 5.60
-15 -5 0 19.29 4.92
-15 5 0 30.66 6.27
-16 5 0 -0.27 2.37
16 5 0 0.61 2.69
0 6 0 11.25 3.23
-1 6 0 5.20 1.82
1 6 0 -0.46 2.03
2 6 0 23.34 4.41
-2 6 0 21.74 3.89
3 6 0 15.78 3.78
-3 6 0 12.97 2.70
4 6 0 1.32 1.51
-4 6 0 -3.27 2.93
-5 6 0 -1.35 2.55
5 6 0 2.56 2.96
-5 6 0 -0.85 4.08
-6 -6 0 -0.12 3.18
-6 6 0 3.65 1.37
6 6 0 1.98 1.61
-7 -6 0 6.49 2.14
-7 6 0 9.26 3.05
-7 6 0 6.88 2.08
7 6 0 4.79 2.36
-8 -6 0 -0.21 1.98
-8 6 0 0.85 1.09
-8 6 0 -2.17 2.44
8 6 0 -2.66 2.46
-9 -6 0 22.42 5.04
-9 6 0 20.95 4.01
-9 6 0 18.19 4.79
9 6 0 26.33 6.23
-10 -6 0 -1.06 2.85
-10 6 0 -1.76 1.88
10 6 0 2.06 2.64
-11 -6 0 9.96 3.21
-11 6 0 14.92 5.04
11 6 0 13.97 4.43
-12 -6 0 3.98 2.68
-12 6 0 4.83 3.10
12 6 0 0.99 1.82
-13 -6 0 3.81 2.56
-13 6 0 2.78 2.36
13 6 0 4.80 3.39
-14 -6 0 2.64 2.62
-14 6 0 1.66 3.14
14 6 0 6.36 3.98
-15 -6 0 0.87 1.93
-15 6 0 -1.23 2.48
15 6 0 -1.87 3.36
0 7 0 0.61 2.04
1 7 0 157.00 13.09
-1 7 0 176.86 13.36
2 7 0 11.10 4.13
-2 7 0 6.50 2.16
3 7 0 167.72 14.05
-3 7 0 181.76 13.17
-4 7 0 11.91 3.58
4 7 0 14.08 4.80
-5 7 0 107.24 10.10
-5 7 0 103.37 11.49
5 7 0 96.96 11.22
-6 7 0 18.51 4.37
-6 7 0 19.48 5.60
6 7 0 24.22 5.11
-7 7 0 34.84 5.56
-7 7 0 43.71 7.37
7 7 0 37.83 6.98
-8 7 0 31.79 7.34
8 7 0 25.01 5.72
-9 -7 0 5.93 3.79
-9 7 0 5.37 2.62
9 7 0 7.79 3.92
-10 -7 0 14.16 4.92
-10 7 0 16.02 4.95
10 7 0 24.65 6.05
-11 -7 0 -1.79 1.94
-11 7 0 4.06 2.73
11 7 0 -5.64 4.46
-12 -7 0 9.54 3.92
-12 7 0 6.59 3.47
12 7 0 2.74 3.32
0 8 0 27.09 5.94
1 8 0 -0.83 2.06
-1 8 0 0.22 2.17
2 8 0 6.64 3.47
-2 8 0 8.20 3.38
3 8 0 -1.81 3.12
-3 8 0 0.12 1.56
-4 8 0 6.54 2.14
4 8 0 12.25 4.66
-4 8 0 11.34 3.94
5 8 0 2.62 2.11
-5 8 0 2.50 1.96
-6 8 0 8.29 3.79
6 8 0 12.94 4.94
-7 8 0 -3.10 3.41
7 8 0 2.42 2.94
-8 8 0 3.70 2.03
8 8 0 10.67 4.30
-9 8 0 3.03 2.77
9 8 0 4.46 2.81
0 9 0 0.92 1.96
-1 9 0 9.73 4.19
1 9 0 8.93 3.69
-2 9 0 0.80 1.63
2 9 0 1.37 2.32
3 9 0 6.78 3.74
-3 9 0 8.81 3.94
20 0 -1 -2.36 2.68
19 0 -1 0.23 1.91
-19 0 1 -1.85 2.32
18 0 -1 -0.58 2.46
-18 0 1 -1.77 2.42
17 0 -1 0.72 1.49
-17 0 1 -0.61 1.71
16 0 -1 -2.94 2.68
-16 0 1 0.66 1.70
15 0 -1 -2.61 2.33
-15 0 1 -0.25 2.12
14 0 -1 0.92 1.60
-14 0 1 2.96 1.70
13 0 -1 -1.18 2.22
-13 0 1 -3.81 2.86
12 0 -1 -0.15 1.03
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11 3 -9 -1.79 3.07
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10 3 -9 168.88 13.87
-10 -3 9 163.69 14.59
-10 3 9 177.09 14.90
-9 3 9 -3.20 3.16
9 3 -9 1.37 1.73
-9 -3 9 0.51 2.69
8 3 -9 317.63 18.95
-8 -3 9 331.23 20.29
-8 3 9 306.47 18.31
-7 3 9 14.93 3.90
7 3 -9 4.54 1.80
-7 -3 9 11.34 4.32
6 3 -9 357.71 20.03
-6 -3 9 361.71 20.17
-6 3 9 362.74 18.39
-5 3 9 47.02 6.54
5 3 -9 45.63 6.64
-5 -3 9 45.01 6.69
4 3 -9 192.00 14.29
-4 3 9 170.59 12.01
-4 -3 9 196.65 13.94
-4 3 9 187.02 10.82
-4 3 9 176.42 7.50
-3 3 9 61.34 6.99
3 3 -9 64.74 7.90
-3 3 9 53.47 5.86
-3 -3 9 78.13 8.54
-3 3 9 58.38 4.67
-2 3 9 219.17 12.81
-2 3 9 200.74 9.65
2 3 -9 221.62 15.51
-2 3 9 207.12 12.05
-2 -3 9 215.33 13.93
-1 -3 9 59.29 6.94
-1 3 9 54.48 6.06
1 3 -9 56.14 7.56
-1 3 9 49.99 6.01
-1 3 9 54.63 5.24
0 -3 9 169.03 12.99
0 3 9 151.82 9.23
0 3 9 163.57 10.14
0 -3 9 174.87 11.92
0 3 9 167.06 11.36
1 -3 9 19.76 4.61
1 -3 9 14.33 3.33
1 3 9 13.84 2.91
1 3 9 17.86 3.28
1 3 9 9.63 3.06
2 -3 9 30.90 6.08
2 -3 9 20.69 4.07
2 3 9 29.02 4.66
2 3 9 23.88 3.57
2 3 9 26.64 4.65
3 -3 9 27.51 5.74
3 -3 9 23.94 4.16
3 3 9 21.97 4.10
3 3 9 24.99 3.48
3 3 9 21.65 4.48
4 -3 9 0.91 2.01
4 -3 9 -0.59 1.32
4 3 9 1.56 0.88
4 3 9 -0.25 2.03
4 3 9 2.03 2.13
5 -3 9 -1.98 2.52
5 3 9 -0.05 0.54
5 3 9 -0.69 3.34
5 3 9 0.53 1.15
6 -3 9 17.64 4.77
6 3 9 15.30 4.18
6 3 9 16.86 3.75
7 -3 9 14.51 4.68
7 3 9 14.01 3.50
7 3 9 10.26 3.31
8 -3 9 8.88 3.33
8 3 9 -0.43 2.23
8 3 9 5.62 2.46
-9 3 -9 -3.01 2.00
9 3 9 1.43 1.50
9 3 9 -1.89 2.19
10 3 9 36.56 6.81
10 3 9 37.51 7.04
10 -3 9 41.18 7.20
11 3 9 28.55 6.76
11 3 9 29.84 6.46
11 -3 9 30.60 6.61
12 3 9 29.07 6.76
12 3 9 30.53 6.98
12 -3 9 29.93 6.56
13 3 9 38.14 8.09
13 -3 9 35.35 7.63
14 -3 9 16.01 5.54
14 3 9 13.30 5.15
15 -3 9 26.49 7.06
15 3 9 26.58 7.38
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15 4 -9 12.68 4.63
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14 4 -9 2.23 2.82
-14 -4 9 -2.41 3.43
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13 4 -9 42.97 7.81
-13 -4 9 39.08 8.18
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12 4 -9 8.91 3.30
-12 -4 9 2.44 1.93
11 4 -9 35.55 7.12
-11 -4 9 33.20 6.85
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10 4 -9 -3.30 2.20
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9 4 -9 83.06 10.39
-9 -4 9 84.83 11.36
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8 4 -9 26.50 5.60
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6 4 -9 11.04 3.39
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-5 4 9 248.49 13.13
-5 -4 9 259.85 17.63
5 4 -9 286.46 19.31
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-4 -4 9 174.18 14.18
4 4 -9 159.59 14.07
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3 4 -9 109.83 11.63
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2 4 -9 113.63 11.86
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1 4 -9 38.64 6.71
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0 4 9 187.64 11.95
0 4 9 203.40 11.03
0 4 -9 185.84 15.33
0 -4 9 184.33 13.24
0 4 9 196.75 13.47
1 4 9 25.59 4.18
1 -4 9 33.01 5.85
1 -4 9 30.33 5.67
1 4 9 21.17 4.57
1 4 9 22.14 4.07
2 -4 9 168.21 13.85
2 4 9 160.36 10.78
2 4 9 149.66 9.93
2 4 9 174.46 12.95
2 -4 9 153.90 11.79
3 4 9 5.10 2.62
3 -4 9 3.45 2.82
3 -4 9 0.83 2.46
3 4 9 6.73 2.60
3 4 9 4.94 1.88
4 -4 9 92.65 10.25
4 4 9 99.79 9.24
4 4 9 84.48 6.90
4 4 9 95.69 10.05
4 -4 9 96.59 9.39
5 4 9 3.26 1.70
5 4 9 0.47 1.04
5 4 9 1.38 2.33
5 -4 9 2.45 2.33
6 4 9 45.48 6.89
6 4 9 44.17 7.46
6 -4 9 50.30 7.67
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7 4 9 2.38 1.91
7 -4 9 2.98 3.36
8 4 9 0.61 1.68
8 4 9 2.32 1.57
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10 4 9 0.63 3.13
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10 -4 9 6.95 3.79
11 -4 9 2.93 3.63
11 4 9 0.70 2.64
11 4 9 1.50 2.42
12 -4 9 3.26 3.90
12 4 9 1.14 1.92
12 4 9 0.92 1.99
13 -4 9 1.90 2.06
13 4 9 -2.30 2.83
13 4 9 -4.48 4.30
14 -4 9 1.24 2.94
14 4 9 4.95 3.45
14 4 9 -0.76 2.96
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-15 -5 9 3.53 2.54
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10 5 -9 106.37 13.05
-10 -5 9 115.37 13.69
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-8 -5 9 132.20 14.39
-8 5 9 114.04 8.72
-8 5 9 133.42 13.49
-7 -5 9 65.17 10.72
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7 5 -9 44.75 8.04
-7 5 9 53.86 8.51
6 5 -9 347.85 22.38
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-6 -5 9 349.18 22.56
-6 5 9 302.66 15.27
-5 -5 9 104.56 12.36
-5 5 9 87.62 8.31
5 5 -9 100.05 12.57
-5 5 9 86.86 10.10
4 5 -9 224.07 17.70
-4 5 9 207.81 15.23
-4 -5 9 219.18 17.27
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-3 -5 9 96.62 11.41
-3 5 9 75.26 8.28
3 5 -9 86.57 11.53
-3 5 9 83.33 9.47
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2 5 -9 298.81 20.48
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-2 5 9 273.91 16.21
-2 5 9 263.80 16.20
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1 5 -9 64.69 9.73
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0 5 9 144.17 9.74
0 5 -9 145.62 14.72
0 5 9 145.31 12.37
0 -5 9 146.61 13.00
0 5 9 148.67 11.67
1 5 9 71.22 8.07
1 5 9 58.29 6.45
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1 5 9 71.24 9.15
1 -5 9 72.02 8.65
2 5 9 177.08 12.09
2 5 9 179.55 11.98
-2 5 -9 195.57 16.73
2 5 9 206.89 14.99
2 -5 9 196.37 14.71
3 5 9 46.11 6.34
3 -5 9 45.49 7.02
3 5 9 48.32 7.68
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3 5 9 37.25 5.62
4 5 9 63.72 7.81
4 -5 9 63.64 9.30
4 5 9 72.12 7.39
4 5 9 83.85 10.29
5 -5 9 16.32 4.71
5 5 9 15.57 3.60
5 5 9 14.45 4.73
5 5 9 17.61 4.44
6 -5 9 33.18 6.51
6 5 9 31.38 4.55
6 5 9 39.47 7.31
6 5 9 34.63 6.13
7 -5 9 -1.05 2.56
7 5 9 4.72 3.44
7 5 9 1.04 2.74
8 -5 9 11.45 4.04
8 5 9 10.32 3.97
8 5 9 19.59 4.98
9 -5 9 0.16 2.58
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10 -5 9 15.04 5.19
10 5 9 13.00 4.69
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10 5 9 16.91 5.22
11 5 9 1.86 2.76
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11 -5 9 1.10 2.13
12 -5 9 4.48 2.84
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0 6 9 38.19 7.09
0 6 9 27.68 4.44
0 6 9 30.47 6.23
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0 -6 9 30.99 6.25
1 6 9 118.15 9.74
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1 -6 9 135.40 13.80
1 6 9 130.74 12.93
1 6 9 133.42 11.67
2 6 9 41.80 6.70
2 6 9 38.64 5.86
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2 6 9 40.99 7.56
2 -6 9 30.65 6.60
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3 6 9 153.75 12.24
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4 6 9 8.65 3.23
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7 6 9 122.84 12.71
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7 -6 9 114.96 13.40
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8 6 9 8.08 4.79
8 -6 9 12.47 4.95
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5 7 9 1.43 2.05
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1 0 10 894.56 27.14
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3 0 10 311.20 16.34
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-1 -1 13 45.36 6.64
-1 1 13 40.15 5.98
-1 1 13 48.79 6.56
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0 1 13 363.94 17.22
0 -1 13 402.15 21.36
0 1 13 410.05 19.75
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1 -1 13 66.86 8.33
1 1 13 55.22 6.33
1 1 13 53.89 7.73
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2 -1 13 262.91 14.15
2 -1 13 291.13 18.13
2 1 13 262.70 16.54
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3 -1 13 123.83 12.20
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0 -2 13 43.52 6.70
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0 2 13 42.25 6.30
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1 -2 13 177.41 14.64
1 2 13 168.26 13.00
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2 -2 13 41.35 7.81
2 2 13 35.42 6.27
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3 -2 13 186.03 12.11
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4 -2 13 9.25 2.54
4 -2 13 10.52 4.38
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9 -2 13 158.97 15.85
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-7 3 13 234.96 17.85
-7 -3 13 244.88 19.09
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1 3 13 12.60 3.42
1 3 13 8.59 2.84
1 -3 13 5.77 3.43
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2 3 13 43.74 6.50
2 3 13 44.30 5.62
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5 -3 13 6.41 1.76
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7 -3 13 2.59 2.11
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8 -3 13 50.32 8.68
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-2 3 17 -3.57 3.52
-2 -3 17 -0.77 2.92
-1 3 17 1.49 1.83
-1 3 17 -1.33 2.29
-1 -3 17 0.81 2.19
0 -3 17 0.44 1.84
0 -3 17 0.09 3.13
0 3 17 5.58 3.25
1 -3 17 3.49 2.16
1 -3 17 6.91 3.24
1 3 17 7.66 3.40
2 -3 17 5.06 3.32
2 3 17 0.07 2.91
3 -3 17 -2.25 2.79
3 3 17 1.21 2.38
4 -3 17 6.63 4.20
4 3 17 9.85 3.85
5 4 -17 0.05 3.01
-5 -4 17 1.29 2.86
-5 4 17 -0.74 2.32
4 4 -17 4.28 4.62
-4 -4 17 0.53 2.43
-4 4 17 -0.12 2.84
3 4 -17 8.11 5.16
-3 -4 17 7.85 3.74
-3 4 17 0.20 1.84
2 4 -17 0.22 3.59
-2 -4 17 3.49 2.60
-2 4 17 -2.12 2.22
1 4 -17 1.50 3.72
-1 -4 17 4.06 3.27
0 4 -17 -0.22 3.03
0 -4 17 3.10 3.22
-9 0 18 52.04 9.96
-8 0 18 43.11 9.33
-7 0 18 30.26 7.17
7 0 -18 38.95 7.49
-6 0 18 32.22 7.18
6 0 -18 34.07 7.33
-5 0 18 27.72 6.83
5 0 -18 24.63 6.29
-4 0 18 50.69 8.77
-4 0 18 58.66 8.92
-3 0 18 40.97 7.69
-3 0 18 54.46 8.75
-2 0 18 41.31 7.38
-2 0 18 36.21 7.17
-1 0 18 -1.67 2.54
-1 0 18 2.74 2.27
0 0 18 31.29 7.15
1 0 18 1.65 2.54
2 0 18 22.68 5.74
3 0 18 2.00 2.11
4 0 18 14.45 5.09
-8 1 18 7.46 3.40
-8 -1 18 11.37 4.71
8 1 -18 6.85 3.31
-7 1 18 20.53 6.05
-7 -1 18 19.19 5.71
7 1 -18 14.44 4.81
-6 1 18 4.72 3.21
-6 -1 18 10.15 4.57
6 1 -18 6.07 3.18
-5 1 18 27.97 6.72
-5 -1 18 31.57 7.72
5 1 -18 31.27 7.22
5 -1 -18 30.01 6.57
-4 1 18 6.36 3.25
4 1 -18 10.70 4.69
-4 1 18 7.44 3.57
-4 -1 18 7.55 4.36
-3 -1 18 42.71 8.26
-3 -1 18 49.71 8.68
-3 1 18 42.28 7.53
-3 1 18 33.26 6.93
-2 -1 18 10.46 3.97
-2 -1 18 9.77 3.96
-2 1 18 8.92 4.04
-2 1 18 5.75 3.77
-1 -1 18 23.23 5.76
-1 -1 18 39.05 8.18
-1 1 18 32.38 6.92
0 1 18 1.90 1.71
0 -1 18 2.11 1.82
1 1 18 41.51 7.94
1 -1 18 40.52 8.78
2 1 18 -2.35 2.19
2 -1 18 3.40 3.25
3 -1 18 29.67 7.76
3 1 18 27.00 6.70
4 1 18 -1.03 2.10
4 -1 18 0.10 2.41
7 2 -18 0.65 2.96
-7 -2 18 -4.59 4.12
-7 2 18 -0.05 1.82
6 2 -18 0.09 2.60
-6 -2 18 -1.67 2.57
-6 2 18 -0.26 2.36
5 2 -18 -1.95 2.61
-5 -2 18 1.46 2.86
-5 2 18 -1.16 2.97
4 2 -18 -0.78 3.06
-4 -2 18 3.46 2.83
-4 2 18 2.20 2.13
3 2 -18 -8.01 5.05
-3 -2 18 0.63 1.89
-3 2 18 -2.71 3.11
-2 -2 18 5.12 3.09
-2 -2 18 -1.41 3.00
-2 2 18 2.70 2.00
-2 2 18 0.14 2.39
-1 -2 18 0.67 1.98
-1 -2 18 -0.65 2.20
-1 2 18 1.63 2.47
0 -2 18 1.97 1.86
0 -2 18 4.46 2.79
0 2 18 8.00 3.32
1 2 18 -3.62 3.09
1 -2 18 1.68 3.80
2 2 18 7.18 3.53
2 -2 18 14.79 6.20
4 3 -18 3.71 3.44
-4 -3 18 1.58 2.20
-4 3 18 -0.63 2.19
3 3 -18 4.29 2.51
-3 -3 18 8.47 4.34
-3 3 18 9.03 4.05
2 3 -18 4.84 3.35
-2 -3 18 3.07 2.23
1 3 -18 23.42 6.93
-1 -3 18 12.44 4.79
4 0 -19 4.38 3.36
-4 0 19 1.80 2.89
-3 0 19 -1.07 2.78
-3 0 19 3.48 3.54
-2 0 19 2.12 3.06
-2 0 19 -0.87 2.07
-1 0 19 -0.35 2.27
0 0 0 0.00 0.00
TITL X1356a in P2(1)/c
REM P2(1)/c (#14 in standard setting)
CELL 0.71073 16.723076 7.615502 15.868892 90.0000 97.1917 90.0000
ZERR 23.00 0.000659 0.000410 0.000706 0.0000 0.0043 0.0000
LATT 1
SYMM -x, y+1/2,-z+1/2
SFAC C H N O Zn I
UNIT 23.00 23.00 23.00 23.00 23.00 23.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 44703
_shelx_res_file
;
TITL x1356a_a.res in P2(1)/c
x1356a.res
created by SHELXL-2018/1 at 18:10:11 on 23-Feb-2022
REM Old TITL X1356a in P2(1)/c
REM SHELXT solution in P2(1)/c
REM R1 0.146, Rweak 0.079, Alpha 0.020, Orientation as input
REM Formula found by SHELXT: C18 N2 O2 Zn I2
CELL 0.71073 16.7231 7.6155 15.8689 90 97.192 90
ZERR 4 0.0007 0.0004 0.0007 0 0.004 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H I N O Zn
UNIT 72 56 8 8 8 4
L.S. 10
PLAN 5
SIZE 0.3 0.3 0.3
CONF
BOND $H
list 4
MORE -1
fmap 2
acta
REM
REM
REM
WGHT 0.024900 3.831700
EXTI 0.000708
FVAR 0.25305
I1 3 0.262142 0.374987 0.224528 11.00000 0.06403 0.09607 =
0.05075 -0.00175 0.00801 -0.00779
I2 3 0.224631 -0.029229 0.419881 11.00000 0.06516 0.06676 =
0.09284 0.00896 0.01572 0.01063
ZN1 6 0.255785 0.284258 0.378447 11.00000 0.03766 0.07423 =
0.05422 -0.00048 0.00704 -0.00061
O1 5 0.360098 0.342648 0.444944 11.00000 0.04766 0.12243 =
0.06262 0.00603 0.00222 -0.01436
O2 5 0.177653 0.446585 0.423360 11.00000 0.05517 0.05907 =
0.07785 0.00252 0.02353 -0.00073
N1 4 0.409430 0.454403 0.410915 11.00000 0.04347 0.07942 =
0.05231 -0.01209 -0.00308 -0.00055
N2 4 0.116009 0.372804 0.456597 11.00000 0.04693 0.05166 =
0.05650 -0.00142 0.01572 0.00652
C1 1 0.484662 0.392538 0.398426 11.00000 0.04244 0.07474 =
0.04355 -0.01376 -0.00491 -0.00142
C2 1 0.506858 0.217456 0.418035 11.00000 0.06641 0.06894 =
0.07288 -0.00447 -0.00704 -0.00067
AFIX 43
H2 2 0.470599 0.140389 0.438341 11.00000 -1.20000
AFIX 0
C3 1 0.581669 0.163483 0.406841 11.00000 0.07272 0.08585 =
0.12033 -0.02608 -0.00881 0.01321
AFIX 43
H3 2 0.596812 0.048098 0.419687 11.00000 -1.20000
AFIX 0
C4 1 0.636014 0.275989 0.376760 11.00000 0.06360 0.11368 =
0.13649 -0.05447 0.01127 0.01188
AFIX 43
H4 2 0.687500 0.235837 0.370683 11.00000 -1.20000
AFIX 0
C5 1 0.615912 0.443281 0.355966 11.00000 0.06129 0.10972 =
0.09715 -0.02569 0.02082 -0.01594
AFIX 43
H5 2 0.653406 0.516920 0.335438 11.00000 -1.20000
AFIX 0
C6 1 0.537783 0.507708 0.365236 11.00000 0.05270 0.07324 =
0.06600 -0.01706 0.00553 -0.01148
C7 1 0.512656 0.679704 0.344385 11.00000 0.08303 0.07623 =
0.08572 -0.00766 0.00070 -0.02179
AFIX 43
H7 2 0.547198 0.757244 0.321637 11.00000 -1.20000
AFIX 0
C8 1 0.437363 0.732712 0.357614 11.00000 0.08657 0.06463 =
0.09535 -0.01333 -0.01819 0.00425
AFIX 43
H8 2 0.419938 0.846144 0.343511 11.00000 -1.20000
AFIX 0
C9 1 0.387085 0.615689 0.392310 11.00000 0.06277 0.08396 =
0.07577 -0.02431 -0.01055 0.00762
AFIX 43
H9 2 0.336222 0.652818 0.402601 11.00000 -1.20000
AFIX 0
C10 1 0.043082 0.357547 0.405442 11.00000 0.05111 0.04706 =
0.04947 -0.00039 0.01277 0.00655
C11 1 0.034278 0.422686 0.321930 11.00000 0.06985 0.07124 =
0.05147 0.00286 0.01224 0.00548
AFIX 43
H11 2 0.077050 0.475911 0.299604 11.00000 -1.20000
AFIX 0
C12 1 -0.038839 0.405097 0.275116 11.00000 0.09213 0.09885 =
0.05154 -0.00069 0.00222 0.01388
AFIX 43
H12 2 -0.046101 0.448351 0.219880 11.00000 -1.20000
AFIX 0
C13 1 -0.103943 0.323700 0.307326 11.00000 0.06463 0.10958 =
0.08491 -0.00552 -0.01520 0.00514
AFIX 43
H13 2 -0.153042 0.311918 0.273148 11.00000 -1.20000
AFIX 0
C14 1 -0.095465 0.262401 0.387879 11.00000 0.05630 0.08346 =
0.08561 -0.00978 0.00395 -0.00823
AFIX 43
H14 2 -0.138783 0.208570 0.408920 11.00000 -1.20000
AFIX 0
C15 1 -0.021756 0.279563 0.439813 11.00000 0.04987 0.05337 =
0.05806 -0.00339 0.01143 0.00371
C16 1 -0.009415 0.220471 0.524904 11.00000 0.06248 0.06037 =
0.07086 0.01304 0.02470 0.00533
AFIX 43
H16 2 -0.051513 0.168071 0.548760 11.00000 -1.20000
AFIX 0
C17 1 0.063252 0.239806 0.571687 11.00000 0.06653 0.07958 =
0.05576 0.01112 0.01626 0.01414
AFIX 43
H17 2 0.071247 0.201324 0.627730 11.00000 -1.20000
AFIX 0
C18 1 0.125661 0.317125 0.535773 11.00000 0.05556 0.06922 =
0.05144 0.00016 0.00515 0.00894
AFIX 43
H18 2 0.175593 0.330122 0.568251 11.00000 -1.20000
AFIX 0
HKLF 4
REM x1356a_a.res in P2(1)/c
REM R1 = 0.0349 for 2748 Fo > 4sig(Fo) and 0.0536 for all 3668 data
REM 227 parameters refined using 0 restraints
END
WGHT 0.0249 3.8361
REM Highest difference peak 0.795, deepest hole -0.814, 1-sigma level 0.090
Q1 1 0.2624 0.0519 0.4381 11.00000 0.05 0.80
Q2 1 0.2645 0.0363 0.3982 11.00000 0.05 0.68
Q3 1 0.7021 0.4697 0.4729 11.00000 0.05 0.52
Q4 1 -0.2316 0.5647 0.2381 11.00000 0.05 0.49
Q5 1 -0.2226 0.1955 0.2401 11.00000 0.05 0.48
;
_shelx_res_checksum 32563
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
I I1 0.26214(2) 0.37499(6) 0.22453(2) 0.07021(17) Uani d 1 . .
I I2 0.22463(3) -0.02923(6) 0.41988(3) 0.07442(17) Uani d 1 . .
Zn Zn1 0.25578(3) 0.28426(10) 0.37845(4) 0.0553(2) Uani d 1 . .
O O1 0.3601(2) 0.3426(7) 0.4449(3) 0.0780(13) Uani d 1 . .
O O2 0.1777(2) 0.4466(5) 0.4234(3) 0.0627(10) Uani d 1 . .
N N1 0.4094(3) 0.4544(7) 0.4109(3) 0.0592(12) Uani d 1 . .
N N2 0.1160(3) 0.3728(6) 0.4566(3) 0.0509(11) Uani d 1 . .
C C1 0.4847(3) 0.3925(8) 0.3984(3) 0.0545(14) Uani d 1 . .
C C2 0.5069(4) 0.2175(9) 0.4180(4) 0.0707(17) Uani d 1 . .
H H2 0.470599 0.140389 0.438341 0.085 Uiso calc 1 . .
C C3 0.5817(5) 0.1635(11) 0.4068(5) 0.095(2) Uani d 1 . .
H H3 0.596812 0.048098 0.419687 0.114 Uiso calc 1 . .
C C4 0.6360(5) 0.2760(13) 0.3768(6) 0.105(3) Uani d 1 . .
H H4 0.687500 0.235837 0.370683 0.126 Uiso calc 1 . .
C C5 0.6159(4) 0.4433(12) 0.3560(5) 0.088(2) Uani d 1 . .
H H5 0.653406 0.516920 0.335438 0.106 Uiso calc 1 . .
C C6 0.5378(4) 0.5077(9) 0.3652(4) 0.0641(16) Uani d 1 . .
C C7 0.5127(5) 0.6797(10) 0.3444(5) 0.082(2) Uani d 1 . .
H H7 0.547198 0.757244 0.321637 0.099 Uiso calc 1 . .
C C8 0.4374(5) 0.7327(10) 0.3576(5) 0.085(2) Uani d 1 . .
H H8 0.419938 0.846144 0.343511 0.102 Uiso calc 1 . .
C C9 0.3871(4) 0.6157(10) 0.3923(4) 0.0758(19) Uani d 1 . .
H H9 0.336222 0.652818 0.402601 0.091 Uiso calc 1 . .
C C10 0.0431(3) 0.3575(7) 0.4054(3) 0.0487(12) Uani d 1 . .
C C11 0.0343(4) 0.4227(8) 0.3219(4) 0.0638(16) Uani d 1 . .
H H11 0.077050 0.475911 0.299604 0.077 Uiso calc 1 . .
C C12 -0.0388(5) 0.4051(10) 0.2751(4) 0.081(2) Uani d 1 . .
H H12 -0.046101 0.448351 0.219880 0.098 Uiso calc 1 . .
C C13 -0.1039(4) 0.3237(11) 0.3073(5) 0.088(2) Uani d 1 . .
H H13 -0.153042 0.311918 0.273148 0.106 Uiso calc 1 . .
C C14 -0.0955(4) 0.2624(9) 0.3879(5) 0.0755(19) Uani d 1 . .
H H14 -0.138783 0.208570 0.408920 0.091 Uiso calc 1 . .
C C15 -0.0218(3) 0.2796(7) 0.4398(4) 0.0534(13) Uani d 1 . .
C C16 -0.0094(4) 0.2205(8) 0.5249(4) 0.0632(16) Uani d 1 . .
H H16 -0.051513 0.168071 0.548760 0.076 Uiso calc 1 . .
C C17 0.0633(4) 0.2398(9) 0.5717(4) 0.0666(17) Uani d 1 . .
H H17 0.071247 0.201324 0.627730 0.080 Uiso calc 1 . .
C C18 0.1257(4) 0.3171(8) 0.5358(4) 0.0589(15) Uani d 1 . .
H H18 0.175593 0.330122 0.568251 0.071 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
I1 0.0640(3) 0.0961(4) 0.0508(2) -0.0078(2) 0.00801(19) -0.0018(2)
I2 0.0652(3) 0.0668(3) 0.0928(3) 0.0106(2) 0.0157(2) 0.0090(2)
Zn1 0.0377(3) 0.0742(5) 0.0542(4) -0.0006(3) 0.0070(3) -0.0005(3)
O1 0.048(2) 0.122(4) 0.063(3) -0.014(2) 0.002(2) 0.006(3)
O2 0.055(2) 0.059(3) 0.078(3) -0.0007(19) 0.024(2) 0.003(2)
N1 0.043(3) 0.079(4) 0.052(3) -0.001(3) -0.003(2) -0.012(3)
N2 0.047(2) 0.052(3) 0.057(3) 0.007(2) 0.016(2) -0.001(2)
C1 0.042(3) 0.075(4) 0.044(3) -0.001(3) -0.005(2) -0.014(3)
C2 0.066(4) 0.069(5) 0.073(4) -0.001(3) -0.007(3) -0.004(3)
C3 0.073(5) 0.086(6) 0.120(7) 0.013(4) -0.009(5) -0.026(5)
C4 0.064(5) 0.114(7) 0.136(8) 0.012(5) 0.011(5) -0.054(6)
C5 0.061(4) 0.110(7) 0.097(6) -0.016(4) 0.021(4) -0.026(5)
C6 0.053(3) 0.073(5) 0.066(4) -0.011(3) 0.006(3) -0.017(3)
C7 0.083(5) 0.076(5) 0.086(5) -0.022(4) 0.001(4) -0.008(4)
C8 0.087(5) 0.065(5) 0.095(5) 0.004(4) -0.018(4) -0.013(4)
C9 0.063(4) 0.084(5) 0.076(4) 0.008(4) -0.011(4) -0.024(4)
C10 0.051(3) 0.047(3) 0.049(3) 0.007(2) 0.013(3) 0.000(2)
C11 0.070(4) 0.071(4) 0.051(3) 0.005(3) 0.012(3) 0.003(3)
C12 0.092(5) 0.099(6) 0.052(4) 0.014(4) 0.002(4) -0.001(4)
C13 0.065(4) 0.110(6) 0.085(5) 0.005(4) -0.015(4) -0.006(5)
C14 0.056(4) 0.083(5) 0.086(5) -0.008(3) 0.004(4) -0.010(4)
C15 0.050(3) 0.053(3) 0.058(3) 0.004(3) 0.011(3) -0.003(3)
C16 0.062(4) 0.060(4) 0.071(4) 0.005(3) 0.025(3) 0.013(3)
C17 0.067(4) 0.080(5) 0.056(4) 0.014(3) 0.016(3) 0.011(3)
C18 0.056(3) 0.069(4) 0.051(3) 0.009(3) 0.005(3) 0.000(3)
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'
I I -0.4742 1.8119 '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'
Zn Zn 0.2839 1.4301 '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
I2 Zn1 I1 . . 122.33(3) ?
O1 Zn1 I1 . . 108.10(13) ?
O1 Zn1 I2 . . 105.60(15) ?
O1 Zn1 O2 . . 104.13(19) ?
O2 Zn1 I1 . . 106.36(12) ?
O2 Zn1 I2 . . 108.93(12) ?
N1 O1 Zn1 . . 118.3(3) ?
N2 O2 Zn1 . . 116.9(3) ?
O1 N1 C1 . . 117.2(5) ?
C9 N1 O1 . . 120.9(5) ?
C9 N1 C1 . . 121.9(6) ?
O2 N2 C10 . . 118.0(4) ?
C18 N2 O2 . . 120.2(5) ?
C18 N2 C10 . . 121.8(5) ?
N1 C1 C2 . . 120.7(6) ?
N1 C1 C6 . . 118.3(6) ?
C6 C1 C2 . . 121.0(6) ?
C1 C2 H2 . . 120.6 ?
C3 C2 C1 . . 118.8(7) ?
C3 C2 H2 . . 120.6 ?
C2 C3 H3 . . 119.4 ?
C2 C3 C4 . . 121.3(8) ?
C4 C3 H3 . . 119.4 ?
C3 C4 H4 . . 119.4 ?
C5 C4 C3 . . 121.2(8) ?
C5 C4 H4 . . 119.4 ?
C4 C5 H5 . . 119.8 ?
C4 C5 C6 . . 120.4(8) ?
C6 C5 H5 . . 119.8 ?
C1 C6 C5 . . 117.3(7) ?
C1 C6 C7 . . 119.3(6) ?
C7 C6 C5 . . 123.4(7) ?
C6 C7 H7 . . 120.2 ?
C8 C7 C6 . . 119.7(7) ?
C8 C7 H7 . . 120.2 ?
C7 C8 H8 . . 120.4 ?
C7 C8 C9 . . 119.3(7) ?
C9 C8 H8 . . 120.4 ?
N1 C9 C8 . . 121.6(7) ?
N1 C9 H9 . . 119.2 ?
C8 C9 H9 . . 119.2 ?
N2 C10 C11 . . 120.3(5) ?
N2 C10 C15 . . 118.3(5) ?
C15 C10 C11 . . 121.4(5) ?
C10 C11 H11 . . 121.2 ?
C12 C11 C10 . . 117.6(6) ?
C12 C11 H11 . . 121.2 ?
C11 C12 H12 . . 118.9 ?
C11 C12 C13 . . 122.1(6) ?
C13 C12 H12 . . 118.9 ?
C12 C13 H13 . . 119.9 ?
C14 C13 C12 . . 120.2(7) ?
C14 C13 H13 . . 119.9 ?
C13 C14 H14 . . 119.8 ?
C13 C14 C15 . . 120.3(7) ?
C15 C14 H14 . . 119.8 ?
C10 C15 C16 . . 118.5(5) ?
C14 C15 C10 . . 118.4(5) ?
C14 C15 C16 . . 123.0(6) ?
C15 C16 H16 . . 119.9 ?
C17 C16 C15 . . 120.3(6) ?
C17 C16 H16 . . 119.9 ?
C16 C17 H17 . . 120.2 ?
C16 C17 C18 . . 119.6(6) ?
C18 C17 H17 . . 120.2 ?
N2 C18 C17 . . 121.5(6) ?
N2 C18 H18 . . 119.3 ?
C17 C18 H18 . . 119.3 ?
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
I1 Zn1 . 2.5534(8) ?
I2 Zn1 . 2.5473(9) ?
Zn1 O1 . 1.973(4) ?
Zn1 O2 . 1.994(4) ?
O1 N1 . 1.345(6) ?
O2 N2 . 1.339(5) ?
N1 C1 . 1.381(7) ?
N1 C9 . 1.307(8) ?
N2 C10 . 1.383(7) ?
N2 C18 . 1.317(7) ?
C1 C2 . 1.408(9) ?
C1 C6 . 1.397(8) ?
C2 H2 . 0.9300 ?
C2 C3 . 1.350(9) ?
C3 H3 . 0.9300 ?
C3 C4 . 1.377(12) ?
C4 H4 . 0.9300 ?
C4 C5 . 1.348(12) ?
C5 H5 . 0.9300 ?
C5 C6 . 1.420(9) ?
C6 C7 . 1.402(10) ?
C7 H7 . 0.9300 ?
C7 C8 . 1.363(10) ?
C8 H8 . 0.9300 ?
C8 C9 . 1.386(10) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.405(8) ?
C10 C15 . 1.405(7) ?
C11 H11 . 0.9300 ?
C11 C12 . 1.356(9) ?
C12 H12 . 0.9300 ?
C12 C13 . 1.404(10) ?
C13 H13 . 0.9300 ?
C13 C14 . 1.352(10) ?
C14 H14 . 0.9300 ?
C14 C15 . 1.400(8) ?
C15 C16 . 1.414(8) ?
C16 H16 . 0.9300 ?
C16 C17 . 1.350(8) ?
C17 H17 . 0.9300 ?
C17 C18 . 1.382(8) ?
C18 H18 . 0.9300 ?
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
Zn1 O1 N1 C1 . . . . -119.9(4) ?
Zn1 O1 N1 C9 . . . . 61.5(6) ?
Zn1 O2 N2 C10 . . . . -96.9(5) ?
Zn1 O2 N2 C18 . . . . 83.1(5) ?
O1 N1 C1 C2 . . . . 2.2(7) ?
O1 N1 C1 C6 . . . . -178.3(5) ?
O1 N1 C9 C8 . . . . 179.7(5) ?
O2 N2 C10 C11 . . . . -1.7(7) ?
O2 N2 C10 C15 . . . . 179.7(5) ?
O2 N2 C18 C17 . . . . -179.7(5) ?
N1 C1 C2 C3 . . . . -178.4(6) ?
N1 C1 C6 C5 . . . . 177.6(5) ?
N1 C1 C6 C7 . . . . -1.2(8) ?
N2 C10 C11 C12 . . . . -179.5(6) ?
N2 C10 C15 C14 . . . . -179.4(5) ?
N2 C10 C15 C16 . . . . 0.0(8) ?
C1 N1 C9 C8 . . . . 1.1(9) ?
C1 C2 C3 C4 . . . . -0.1(11) ?
C1 C6 C7 C8 . . . . 0.7(10) ?
C2 C1 C6 C5 . . . . -2.9(9) ?
C2 C1 C6 C7 . . . . 178.3(6) ?
C2 C3 C4 C5 . . . . -1.2(13) ?
C3 C4 C5 C6 . . . . 0.4(13) ?
C4 C5 C6 C1 . . . . 1.6(10) ?
C4 C5 C6 C7 . . . . -179.6(7) ?
C5 C6 C7 C8 . . . . -178.0(7) ?
C6 C1 C2 C3 . . . . 2.1(9) ?
C6 C7 C8 C9 . . . . 0.6(11) ?
C7 C8 C9 N1 . . . . -1.6(11) ?
C9 N1 C1 C2 . . . . -179.2(6) ?
C9 N1 C1 C6 . . . . 0.3(8) ?
C10 N2 C18 C17 . . . . 0.3(9) ?
C10 C11 C12 C13 . . . . -0.6(11) ?
C10 C15 C16 C17 . . . . 0.3(9) ?
C11 C10 C15 C14 . . . . 2.1(9) ?
C11 C10 C15 C16 . . . . -178.5(5) ?
C11 C12 C13 C14 . . . . 1.2(12) ?
C12 C13 C14 C15 . . . . 0.0(12) ?
C13 C14 C15 C10 . . . . -1.6(10) ?
C13 C14 C15 C16 . . . . 179.1(7) ?
C14 C15 C16 C17 . . . . 179.6(6) ?
C15 C10 C11 C12 . . . . -1.0(9) ?
C15 C16 C17 C18 . . . . -0.3(10) ?
C16 C17 C18 N2 . . . . 0.0(10) ?
C18 N2 C10 C11 . . . . 178.3(5) ?
C18 N2 C10 C15 . . . . -0.2(8) ?
_cod_database_fobs_code 2244113