#------------------------------------------------------------------------------
#$Date: 2019-06-11 07:19:33 +0300 (Tue, 11 Jun 2019) $
#$Revision: 215810 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/16/2021658.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_2021658
loop_
_publ_author_name
'Xu, Jie'
'Zhang, Kou-Lin'
_publ_section_title
;
Preparation, characterization and luminescence-sensing properties of two
ZnII MOFs with mixed 5-amino-2,4,6-tribromoisophthalic acid and
bipyridyl-type ligands
;
_journal_coeditor_code YF3173
_journal_issue 7
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi 10.1107/S2053229619007435
_journal_volume 75
_journal_year 2019
_chemical_formula_iupac
'[Zn (C8 H2 Br3 N O4) (C13 H14 N2)], C3 H7 N O'
_chemical_formula_moiety 'C21 H16 Br3 N3 O4 Zn, C3 H7 N O'
_chemical_formula_sum 'C24 H23 Br3 N4 O5 Zn'
_chemical_formula_weight 752.55
_chemical_name_systematic
;Poly[[(\m-5-amino-2,4,6-tribromoisophthalato-\k^2^O^1^:O^3^)[\m-1,3-bis(pyridin-4-yl)propane-\k^2^N:N']zinc(II)]
dimethylformamide monosolvate]
;
_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-2016/6
_cell_angle_alpha 90
_cell_angle_beta 93.6833(6)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.6877(2)
_cell_length_b 15.1790(3)
_cell_length_c 20.9944(4)
_cell_measurement_reflns_used 9941
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 27.1382
_cell_measurement_theta_min 2.3612
_cell_volume 2762.83(10)
_computing_cell_refinement
;
SMART (Bruker, 2008)
;
_computing_data_collection
;
SMART (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2008) and DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
SHELXTL (Bruker, 2008)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXL2016 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type 'Bruker SMART CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0558
_diffrn_reflns_av_unetI/netI 0.0439
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 19
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_l_max 25
_diffrn_reflns_limit_l_min -27
_diffrn_reflns_number 41610
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.498
_diffrn_reflns_theta_min 1.944
_exptl_absorpt_coefficient_mu 5.269
_exptl_absorpt_correction_T_max 0.387
_exptl_absorpt_correction_T_min 0.294
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour white
_exptl_crystal_density_diffrn 1.809
_exptl_crystal_description block
_exptl_crystal_F_000 370
_exptl_crystal_size_max 0.25
_exptl_crystal_size_mid 0.20
_exptl_crystal_size_min 0.18
_refine_diff_density_max 0.728
_refine_diff_density_min -0.746
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.028
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 362
_refine_ls_number_reflns 6330
_refine_ls_number_restraints 50
_refine_ls_restrained_S_all 1.037
_refine_ls_R_factor_all 0.0704
_refine_ls_R_factor_gt 0.0365
_refine_ls_shift/su_max 0.052
_refine_ls_shift/su_mean 0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0346P)^2^+2.4762P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0736
_refine_ls_wR_factor_ref 0.0837
_reflns_number_gt 4467
_reflns_number_total 6330
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file yf3173sup1.cif
_cod_data_source_block 1
_cod_database_code 2021658
_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
;
1 0 0 -3.6365 0.8040 3
1 0 0 -4.4940 0.7641 2
1 0 0 -4.2045 0.6957 1
-1 0 0 -4.1643 0.7865 1
-1 0 0 -4.2988 0.7871 2
-1 0 0 -2.5397 0.8755 3
2 0 0 2851.58 96.46 1
2 0 0 2915.29 96.73 3
2 0 0 2918.32 87.62 2
-2 0 0 2963.30 96.76 3
-2 0 0 2969.98 96.40 1
-2 0 0 2916.88 87.62 2
-3 0 0 -0.2662 2.3994 1
-3 0 0 -0.2745 2.5373 2
3 0 0 1.29763 2.99161 3
3 0 0 -1.3162 2.6743 2
-3 0 0 -1.0518 2.6606 3
3 0 0 3.86837 2.87751 1
-4 0 0 505.080 17.640 2
-4 0 0 503.133 19.615 3
4 0 0 483.048 19.345 1
4 0 0 516.821 17.905 2
4 0 0 501.927 19.848 3
-4 0 0 464.587 18.799 1
5 0 0 -1.4669 4.2865 1
5 0 0 -2.4418 4.8423 3
5 0 0 1.30045 4.52741 2
-5 0 0 2.04599 4.27279 1
-5 0 0 2.72055 4.44633 3
-5 0 0 2.99603 4.15659 2
6 0 0 89.1148 9.7875 1
-6 0 0 90.2584 8.5153 1
6 0 0 83.9593 9.3822 3
-6 0 0 92.5469 10.3856 3
6 0 0 98.7540 8.7783 2
-6 0 0 96.3119 9.1151 2
7 0 0 5.84960 6.82884 1
-7 0 0 7.39113 5.81228 2
-7 0 0 -4.0142 6.8364 3
7 0 0 11.0194 6.7467 2
8 0 0 230.941 17.967 3
-8 0 0 231.452 15.314 2
8 0 0 197.710 17.658 1
9 0 0 -4.2221 10.6723 3
9 0 0 11.1813 10.8774 1
-10 0 0 43.3047 10.8284 2
10 0 0 75.4045 15.0386 3
10 0 0 44.5858 13.5605 1
11 0 0 8.5970 15.0320 3
-11 0 0 -5.2202 12.2474 2
11 0 0 28.4168 16.2369 1
0 -1 0 -0.0591 0.7522 3
0 -1 0 -0.1682 0.2198 2
0 1 0 -0.5210 0.4347 3
0 1 0 -0.4020 0.3234 2
1 -1 0 223.509 7.702 2
-1 -1 0 232.200 8.121 1
-1 -1 0 223.048 7.556 2
1 -1 0 229.409 8.249 1
1 -1 0 222.948 8.504 3
-1 1 0 243.683 8.285 1
1 1 0 234.740 8.480 3
1 1 0 235.175 7.590 2
-1 1 0 221.272 7.682 2
-1 1 0 224.965 8.465 3
-2 -1 0 2903.36 91.44 2
2 -1 0 3069.25 100.82 1
-2 -1 0 3078.94 100.61 1
-2 -1 0 3090.14 101.01 3
2 -1 0 2955.36 91.61 2
2 1 0 3064.90 91.52 2
-2 1 0 3116.49 101.13 3
2 1 0 3085.73 101.03 3
-2 1 0 3030.23 91.61 2
-2 1 0 3125.72 100.74 1
2 1 0 3065.93 100.71 1
-3 -1 0 1228.42 37.60 2
-3 -1 0 1164.33 41.40 3
-3 -1 0 1217.20 40.98 1
3 -1 0 1199.00 37.74 2
3 -1 0 1186.96 41.71 3
3 -1 0 1216.88 41.42 1
-3 1 0 1193.29 37.64 2
3 1 0 1238.34 37.59 2
-3 1 0 1256.54 41.18 1
3 1 0 1214.68 41.29 1
-3 1 0 1114.20 41.35 3
3 1 0 1202.98 41.56 3
4 -1 0 1092.50 39.41 3
-4 -1 0 1144.77 38.49 1
-4 -1 0 1109.87 39.07 3
-4 -1 0 1081.47 35.18 2
4 -1 0 1097.63 35.50 2
4 -1 0 1061.57 38.76 1
-4 1 0 1115.21 38.46 1
-4 1 0 1081.72 38.96 3
-4 1 0 1090.55 35.24 2
4 1 0 1086.47 38.79 1
4 1 0 1162.07 39.41 3
4 1 0 1084.70 35.27 2
-5 -1 0 19.5007 4.3854 1
5 -1 0 26.9623 5.4015 2
-5 -1 0 25.5935 5.1266 3
-5 -1 0 21.9458 4.5270 2
5 -1 0 30.1633 5.8750 1
5 -1 0 27.1991 6.2099 3
-5 1 0 18.0160 4.5218 1
5 1 0 26.0411 4.7682 2
5 1 0 20.9920 5.4599 3
5 1 0 22.0983 5.0744 1
-5 1 0 30.2204 5.1717 2
-5 1 0 26.2186 5.7244 3
-6 -1 0 283.375 14.967 1
-6 -1 0 296.535 14.418 2
-6 -1 0 308.651 15.643 3
6 -1 0 316.291 15.032 2
6 -1 0 299.856 16.352 1
6 -1 0 315.034 17.587 3
-6 1 0 328.657 16.249 3
6 1 0 271.492 16.667 3
-6 1 0 310.511 14.480 2
6 1 0 324.961 15.073 2
6 1 0 293.880 15.657 1
-6 1 0 297.839 15.047 1
6 1 0 316.454 16.193 3
7 -1 0 106.990 10.972 1
-7 -1 0 116.365 9.954 2
7 -1 0 108.882 11.035 2
-7 1 0 107.012 10.036 2
7 1 0 105.435 11.832 1
7 1 0 106.701 10.781 2
-7 1 0 99.0927 10.6476 3
7 1 0 114.814 11.850 3
-8 -1 0 276.380 16.618 2
8 1 0 287.337 20.116 3
-8 1 0 273.713 15.567 2
9 -1 0 89.7708 12.5692 3
9 1 0 106.555 13.691 3
9 1 0 98.0636 13.1285 1
10 -1 0 -9.5545 12.1953 3
-10 -1 0 1.13147 9.98432 2
10 -1 0 -4.5719 12.5060 1
10 1 0 8.7253 13.0296 1
-10 1 0 9.0480 10.4521 2
10 1 0 -14.743 12.612 3
11 -1 0 39.0684 17.3893 1
-11 -1 0 27.3226 13.0061 2
11 -1 0 14.5178 15.3855 3
-11 1 0 38.6345 12.9211 2
11 1 0 9.3772 16.1462 3
11 1 0 27.1286 16.5139 1
0 -2 0 249.368 8.153 2
0 -2 0 254.466 9.687 3
0 2 0 237.108 8.125 2
1 -2 0 18.8334 3.0167 3
-1 -2 0 15.0038 1.4619 1
-1 -2 0 17.8659 2.0667 3
-1 -2 0 19.8580 1.8929 2
1 -2 0 15.2784 1.6013 1
1 -2 0 17.5728 1.8017 2
1 2 0 17.1826 1.5632 1
-1 2 0 18.7134 2.4694 3
-1 2 0 19.0357 2.0226 2
-1 2 0 16.9515 1.8298 1
1 2 0 15.0046 1.9825 3
1 2 0 14.4188 1.6983 2
2 -2 0 903.875 32.525 1
2 -2 0 948.527 33.200 3
-2 -2 0 936.085 32.200 1
2 -2 0 942.448 29.897 2
-2 2 0 908.289 29.866 2
2 2 0 1012.65 29.81 2
-2 2 0 939.992 32.993 3
2 2 0 983.096 32.839 3
-2 2 0 1008.20 32.56 1
2 2 0 965.054 32.382 1
-3 -2 0 218.608 8.944 2
3 -2 0 227.686 10.861 3
3 -2 0 227.319 9.499 2
3 -2 0 218.964 10.025 1
-3 2 0 207.407 9.341 2
-3 2 0 219.614 10.236 3
3 2 0 224.156 9.733 1
3 2 0 234.835 10.622 3
4 -2 0 817.700 29.884 1
-4 -2 0 791.329 26.884 2
-4 -2 0 831.265 29.184 1
4 -2 0 810.330 27.431 2
4 -2 0 831.373 30.705 3
4 2 0 825.910 30.015 3
4 2 0 822.317 30.436 3
4 2 0 834.019 27.159 2
4 2 0 810.594 29.514 1
-4 2 0 809.766 27.086 2
-4 2 0 810.803 29.312 1
-4 2 0 810.963 29.961 3
5 -2 0 1396.39 45.68 2
-5 -2 0 1406.81 45.17 2
5 -2 0 1348.88 49.74 1
5 -2 0 1413.02 50.80 3
-5 -2 0 1434.70 49.05 1
-5 2 0 1409.94 49.26 1
5 2 0 1427.12 45.43 2
5 2 0 1424.70 50.57 3
-5 2 0 1429.09 50.14 3
5 2 0 1408.09 49.75 1
5 2 0 1427.62 50.34 3
-5 2 0 1417.84 45.37 2
6 -2 0 -0.7327 6.1701 3
6 -2 0 -10.082 5.556 1
-6 -2 0 4.07021 5.17170 2
6 -2 0 7.31452 5.95641 2
-6 -2 0 3.58911 5.37386 1
-6 2 0 1.49244 5.13577 1
6 2 0 6.74497 6.03669 1
-6 2 0 0.51628 4.91823 2
6 2 0 1.89549 5.52449 2
-6 2 0 2.21413 5.71185 3
6 2 0 -6.9458 6.4788 3
6 2 0 2.62093 6.78488 3
7 -2 0 44.0114 8.5663 2
7 -2 0 50.4743 8.8334 1
-7 -2 0 50.6545 7.7143 2
7 2 0 49.8490 8.7782 3
7 2 0 58.5599 9.4967 1
-7 2 0 80.2315 9.8560 3
-7 2 0 78.2690 8.8097 2
-8 2 0 148.344 12.919 2
-9 -2 0 122.801 12.421 2
9 2 0 123.404 15.799 3
9 2 0 140.048 15.699 1
-9 2 0 143.008 14.680 3
-10 -2 0 -6.0714 10.0816 2
10 -2 0 26.9172 12.2368 3
10 -2 0 17.4507 14.5141 1
10 2 0 10.9815 12.1601 1
-10 2 0 4.5347 10.0197 2
10 2 0 7.5288 14.0995 3
-11 -2 0 2.5777 12.6341 2
11 -2 0 -17.621 14.896 3
11 -2 0 52.2655 18.6142 1
11 2 0 38.1903 16.0943 3
11 2 0 26.8405 15.4843 1
-11 2 0 11.4976 12.1113 2
0 -3 0 -3.4450 1.2920 2
0 -3 0 -0.7303 2.7444 3
0 3 0 -4.4423 1.0895 2
0 3 0 -3.0980 2.9879 3
-1 -3 0 1780.38 58.50 3
1 -3 0 1709.67 57.62 1
-1 -3 0 1676.59 57.18 1
1 -3 0 1839.12 60.13 3
-1 3 0 1779.91 57.56 1
1 3 0 1733.66 52.69 2
1 3 0 1750.44 57.29 1
-1 3 0 1709.07 52.74 2
-1 3 0 1798.16 59.22 3
1 3 0 1716.54 52.80 2
1 3 0 1694.72 58.59 3
-2 -3 0 1746.84 58.79 3
2 -3 0 1747.60 53.16 2
-2 -3 0 1739.67 53.19 2
-2 -3 0 1730.35 57.71 1
2 -3 0 1795.94 59.58 3
2 -3 0 1696.57 58.24 1
-2 3 0 1786.41 58.11 1
2 3 0 1785.41 53.15 2
2 3 0 1737.96 57.89 1
2 3 0 1635.53 58.87 3
3 -3 0 200.456 9.739 1
-3 -3 0 230.056 9.099 1
-3 -3 0 205.904 8.815 2
-3 3 0 220.615 10.313 3
3 3 0 212.210 8.941 2
3 3 0 201.207 10.208 3
3 3 0 220.029 9.449 1
-3 3 0 196.826 9.383 2
3 3 0 209.574 9.797 3
-4 -3 0 322.756 13.101 2
-4 -3 0 342.730 13.829 1
4 -3 0 327.941 14.733 1
4 -3 0 328.247 15.903 3
4 -3 0 331.209 13.694 2
4 3 0 334.130 14.295 1
4 3 0 341.837 15.100 3
4 3 0 337.240 15.559 3
-4 3 0 364.004 15.268 3
-4 3 0 348.079 14.360 1
-4 3 0 343.371 13.920 2
4 3 0 339.731 13.350 2
5 -3 0 764.032 27.049 2
5 -3 0 755.975 30.559 3
-5 -3 0 774.214 26.649 2
5 -3 0 774.771 29.504 1
-5 -3 0 741.438 28.108 1
-5 3 0 791.903 26.928 2
5 3 0 787.055 26.494 2
5 3 0 774.634 28.971 1
-5 3 0 755.340 28.658 1
-5 3 0 758.242 29.547 3
5 3 0 762.900 30.089 3
5 3 0 754.811 29.686 3
6 -3 0 -0.6245 6.0085 1
-6 -3 0 12.3158 6.0037 2
6 -3 0 7.15922 5.86333 2
6 -3 0 5.46143 6.93296 3
-6 -3 0 -0.3643 4.8699 1
-6 3 0 8.24098 5.38633 2
-6 3 0 3.27206 5.22152 1
6 3 0 14.8900 5.6757 1
6 3 0 21.1954 7.1553 3
6 3 0 8.73149 5.43165 2
6 3 0 7.68968 6.25122 3
-6 3 0 8.64980 6.32816 3
-7 -3 0 44.5598 7.5959 2
7 -3 0 34.4203 8.6702 1
-7 3 0 53.8662 8.1198 2
-7 3 0 19.6135 7.4494 3
7 3 0 52.4412 8.9122 1
7 3 0 51.1688 10.1584 3
-8 3 0 19.9482 8.2360 2
-8 3 0 -0.4553 8.3554 3
-9 -3 0 385.739 21.394 2
9 -3 0 366.382 25.465 1
-9 3 0 410.611 23.409 3
9 3 0 346.729 23.990 1
9 3 0 380.757 26.090 3
-9 3 0 382.537 21.385 2
10 -3 0 114.083 17.477 1
-10 -3 0 92.3503 13.2442 2
-10 3 0 83.6564 12.3136 2
10 3 0 90.5997 16.6426 3
-10 3 0 107.722 15.024 3
10 3 0 114.619 16.181 1
11 -3 0 75.7771 17.2917 3
11 -3 0 90.5721 18.7566 1
-11 -3 0 73.0196 15.0267 2
-11 3 0 77.6444 14.7178 2
11 3 0 95.1094 17.3865 1
11 3 0 118.693 18.448 3
0 -4 0 4250.76 129.32 2
0 -4 0 4496.62 143.86 3
0 4 0 4266.26 144.43 3
1 -4 0 409.135 13.452 2
1 -4 0 380.691 18.499 3
1 -4 0 370.762 14.032 1
-1 -4 0 445.381 15.580 3
-1 4 0 403.051 17.377 3
1 4 0 384.112 13.387 2
-1 4 0 404.751 13.915 1
1 4 0 411.121 16.054 3
1 4 0 394.315 13.635 1
1 4 0 396.115 13.541 1
-2 -4 0 143.022 6.042 1
2 -4 0 142.801 7.021 2
-2 -4 0 172.957 7.338 2
2 -4 0 152.248 10.449 3
2 4 0 152.369 6.531 1
-2 4 0 144.215 6.743 1
-2 4 0 126.913 8.542 3
2 4 0 130.572 6.683 2
-2 4 0 133.805 7.435 2
3 -4 0 2542.72 83.51 3
-3 -4 0 2479.49 82.34 3
-3 -4 0 2501.26 80.92 1
3 -4 0 2513.51 74.52 2
-3 -4 0 2409.61 74.47 2
3 -4 0 2387.54 81.68 1
3 4 0 2468.06 74.41 2
-3 4 0 2236.97 74.59 2
-3 4 0 2434.41 81.52 1
3 4 0 2391.29 82.66 3
3 4 0 2473.12 81.26 1
-3 4 0 2396.69 82.35 3
-4 -4 0 95.7020 7.5119 2
-4 -4 0 101.901 6.677 1
4 -4 0 102.749 8.209 1
4 -4 0 101.671 10.298 3
4 -4 0 100.673 8.192 2
4 4 0 94.7404 8.4091 3
4 4 0 111.314 7.874 2
4 4 0 90.0364 8.9470 3
4 4 0 97.7693 7.3684 1
-4 4 0 96.9915 8.0261 2
-4 4 0 107.503 8.587 3
-4 4 0 97.3979 7.4533 1
-5 -4 0 1.54319 3.86646 1
5 -4 0 0.33749 6.56939 3
5 -4 0 6.81515 4.84292 2
-5 -4 0 -1.8906 4.2543 2
5 -4 0 0.45992 4.61513 1
5 4 0 -5.3151 4.6880 3
-5 4 0 -2.5234 4.4172 1
-5 4 0 1.25717 4.81042 2
-5 4 0 -1.8924 4.4040 3
5 4 0 -1.5589 5.6303 3
5 4 0 0.79721 4.20700 2
5 4 0 16.5592 4.9104 1
-6 -4 0 215.328 12.346 1
-6 -4 0 237.588 13.342 2
6 -4 0 244.510 17.471 3
6 -4 0 225.712 13.756 2
6 -4 0 229.715 14.950 1
-6 4 0 210.640 13.324 2
-6 4 0 239.185 14.753 3
6 4 0 234.016 12.773 2
6 4 0 204.142 13.780 3
-6 4 0 230.649 12.856 1
6 4 0 250.417 14.150 1
6 4 0 240.540 15.267 3
7 -4 0 396.902 21.794 1
-7 -4 0 418.090 19.131 2
-7 4 0 395.796 19.089 2
7 4 0 391.547 20.613 1
7 4 0 405.661 21.725 3
-7 4 0 401.636 20.708 3
-8 -4 0 149.075 13.082 2
-8 4 0 135.367 13.421 3
-9 -4 0 50.7666 10.3655 2
9 -4 0 69.5022 14.1923 1
-9 4 0 45.9257 9.8963 2
-9 4 0 39.2186 10.6046 3
9 4 0 57.2674 14.1185 3
9 4 0 43.7092 11.1340 1
-10 -4 0 1.6309 11.5770 2
10 -4 0 26.0568 14.8523 1
-10 4 0 31.1737 12.6610 3
10 4 0 2.2627 15.1743 3
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0 0 -27 37.5381 32.8597 1
1 -1 -27 61.1306 38.5644 1
1 1 -27 39.1999 36.7132 1
0 -1 -27 38.7441 33.8550 1
0 1 -27 38.6448 30.7255 1
1 2 -27 7.5483 37.7986 1
0 2 -27 -1.2636 32.4282 1
1 3 -27 57.0402 36.8743 1
0 0 0 0.00 0.00 0
;
_shelx_hkl_checksum 67772
_shelx_res_file
;
TITL P21/n
zn.res
created by SHELXL-2016/6 at 10:25:12 on 20-May-2019
CELL 0.71073 8.6877 15.1790 20.9944 90.0000 93.6833 90.0000
ZERR 4 0.0002 0.0003 0.0004 0.0000 0.0006 0.0000
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H N O Zn Br
UNIT 24 23 4 5 1 3
OMIT -3.00 55.00
L.S. 10
ACTA
BOND $H
FMAP 2
PLAN 5
EADP C25 C25'
EADP C24 C24'
EADP C23 C23'
EADP N4 N4'
EADP O5 O5'
EQIV $5 -1+x,y,z
HTAB N1 O4_$5
EQIV $8 -1/2+x,3/2-y,1/2+z
HTAB C25 Br3_$8
HTAB C25 O2_$7
EQIV $7 1/2-x,1/2+y,1/2-z
HTAB C12 O4_$6
EQIV $6 -1/2+x,1/2-y,1/2+z
HTAB C13 O4_$1
EQIV $1 3/2-x,-1/2+y,1/2-z
DFIX 0.88 0.01 N1 H11 N1 H12
DFIX 2.48 0.01 C24 C25 C24' C25'
DFIX 2.46 0.01 C23 C25 C23' C25'
DFIX 2.45 0.01 C23 C24 C23' C24'
DFIX 2.83 0.01 O5 C24 O5' C24'
DFIX 2.30 0.01 O5 N4 O5' N4'
DFIX 1.45 0.05 N4 C24 N4 C25 N4' C24' N4' C25'
DFIX 1.36 0.01 C23 N4 C23' N4'
DFIX 1.22 0.01 O5 C23 O5' C23'
ISOR 0.01 O5 N4 C23 C24 C25
WGHT 0.034600 2.476200
FVAR 0.29348 0.29387
BR1 6 0.863375 0.371015 0.231426 11.00000 0.02718 0.04732 =
0.05852 0.00770 -0.00296 0.00293
BR2 6 0.226880 0.322378 0.171876 11.00000 0.02844 0.07108 =
0.07480 0.02147 0.00314 -0.01611
BR3 6 0.541213 0.598190 0.055157 11.00000 0.06172 0.03725 =
0.04081 0.01167 0.00487 -0.00153
ZN1 5 0.489507 0.174983 0.333867 11.00000 0.03407 0.03028 =
0.03133 0.00230 0.00464 0.00512
O1 4 0.520008 0.289669 0.292221 11.00000 0.05469 0.03970 =
0.03190 0.00634 0.00917 -0.00009
O2 4 0.565670 0.203731 0.210286 11.00000 0.06782 0.03215 =
0.05013 0.00356 0.01387 0.00171
O3 4 0.836687 0.596355 0.166487 11.00000 0.04205 0.04064 =
0.05205 -0.01341 0.00974 -0.01693
O4 4 0.924125 0.498617 0.099392 11.00000 0.04604 0.04014 =
0.07758 -0.00635 0.03531 -0.00908
PART 1
O5' 4 0.132520 0.495653 0.429379 21.00000 0.23898 0.15362 =
0.29285 0.05335 0.03117 0.11843
PART 2
O5 4 0.232918 0.519574 0.444563 -21.00000 0.23898 0.15362 =
0.29285 0.05335 0.03117 0.11843
PART 0
N1 3 0.269445 0.480333 0.084171 11.00000 0.03197 0.06212 =
0.04498 0.01462 0.00042 0.00361
H11 2 0.186262 0.454968 0.096330 11.00000 0.04326
H12 2 0.280383 0.522471 0.056028 11.00000 0.05466
N2 3 0.447340 0.221289 0.422129 11.00000 0.05721 0.03043 =
0.02862 0.00187 0.00574 0.00539
N3 3 0.791331 0.374684 0.792488 11.00000 0.03765 0.03347 =
0.03557 -0.00540 0.00566 -0.00082
C1 1 0.545028 0.275718 0.234450 11.00000 0.02776 0.03438 =
0.04075 0.00721 0.00535 -0.00410
C2 1 0.545409 0.356318 0.191690 11.00000 0.02905 0.02833 =
0.02843 -0.00029 0.00795 -0.00023
C3 1 0.679825 0.403734 0.182902 11.00000 0.02330 0.03001 =
0.03311 -0.00352 0.00387 0.00236
C4 1 0.681829 0.474625 0.142066 11.00000 0.02781 0.02576 =
0.02801 -0.00459 0.01027 -0.00097
C5 1 0.544246 0.498618 0.109548 11.00000 0.03733 0.02620 =
0.02450 -0.00036 0.01044 0.00115
C6 1 0.404004 0.454756 0.116633 11.00000 0.02753 0.03432 =
0.02973 -0.00462 0.00389 0.00227
C7 1 0.412041 0.383741 0.158641 11.00000 0.02329 0.03561 =
0.03429 -0.00022 0.00771 -0.00346
C8 1 0.828998 0.526600 0.134105 11.00000 0.03026 0.02994 =
0.03998 0.00265 0.00816 -0.00415
C9 1 0.415630 0.306198 0.429678 11.00000 0.12520 0.03821 =
0.03701 0.00748 0.01069 0.02204
AFIX 43
H9 2 0.407699 0.342012 0.393675 11.00000 -1.20000
AFIX 0
C10 1 0.393937 0.343779 0.488130 11.00000 0.15193 0.03593 =
0.04142 -0.00012 0.01886 0.03026
AFIX 43
H10 2 0.372740 0.403658 0.490944 11.00000 -1.20000
AFIX 0
C11 1 0.403640 0.292720 0.542301 11.00000 0.06872 0.04224 =
0.03140 -0.00115 0.00578 0.01378
C12 1 0.428386 0.204283 0.534010 11.00000 0.06313 0.03493 =
0.03365 0.00728 0.00133 0.00203
AFIX 43
H12A 2 0.429491 0.166495 0.568905 11.00000 -1.20000
AFIX 0
C13 1 0.451491 0.171317 0.474572 11.00000 0.05035 0.03249 =
0.03524 -0.00280 0.00213 0.00419
AFIX 43
H13 2 0.470954 0.111387 0.470590 11.00000 -1.20000
AFIX 0
C14 1 0.388112 0.329423 0.608987 11.00000 0.08981 0.05284 =
0.03715 -0.00578 0.00661 0.00974
AFIX 23
H14A 2 0.293853 0.306435 0.625010 11.00000 -1.20000
H14B 2 0.473447 0.307474 0.636575 11.00000 -1.20000
AFIX 0
C15 1 0.385164 0.428324 0.614293 11.00000 0.07252 0.05298 =
0.04245 -0.00970 -0.00646 0.02199
AFIX 23
H15A 2 0.295359 0.450822 0.589662 11.00000 -1.20000
H15B 2 0.476187 0.452396 0.596246 11.00000 -1.20000
AFIX 0
C16 1 0.380342 0.459185 0.683553 11.00000 0.05997 0.05954 =
0.04762 -0.01676 -0.00840 0.02430
AFIX 23
H16A 2 0.371507 0.522871 0.684437 11.00000 -1.20000
H16B 2 0.289966 0.434645 0.701814 11.00000 -1.20000
AFIX 0
C17 1 0.794400 0.440098 0.750457 11.00000 0.04643 0.04318 =
0.05884 0.00917 0.00167 -0.00662
AFIX 43
H17 2 0.888434 0.467001 0.744237 11.00000 -1.20000
AFIX 0
C18 1 0.665111 0.469856 0.715746 11.00000 0.06221 0.04506 =
0.05648 0.01220 -0.00044 0.00270
AFIX 43
H18 2 0.673199 0.515969 0.686985 11.00000 -1.20000
AFIX 0
C19 1 0.523038 0.431459 0.723445 11.00000 0.05040 0.04464 =
0.03327 -0.01820 0.00395 0.01345
C20 1 0.519849 0.365045 0.768208 11.00000 0.03912 0.05144 =
0.04237 -0.01232 0.01097 0.00036
AFIX 43
H20 2 0.426884 0.338033 0.776082 11.00000 -1.20000
AFIX 0
C21 1 0.653622 0.338743 0.801157 11.00000 0.04159 0.04487 =
0.03442 -0.00222 0.00931 -0.00038
AFIX 43
H21 2 0.648241 0.293718 0.830974 11.00000 -1.20000
PART 1
AFIX 0
N4' 3 0.083129 0.631205 0.471131 21.00000 0.10608 0.08930 =
0.11420 0.01091 0.00452 0.01608
C23' 1 0.083286 0.570587 0.422778 21.00000 0.13272 0.10360 =
0.15994 0.01607 0.02652 0.03103
AFIX 43
H23' 2 0.043435 0.587602 0.382475 21.00000 -1.20000
AFIX 0
C24' 1 0.079380 0.601836 0.537149 21.00000 0.19170 0.16359 =
0.13930 0.05897 -0.05054 -0.01734
AFIX 137
H24D 2 0.077818 0.538624 0.538428 21.00000 -1.50000
H24E 2 -0.011459 0.624476 0.555125 21.00000 -1.50000
H24F 2 0.169313 0.623076 0.561354 21.00000 -1.50000
AFIX 0
C25' 1 0.090691 0.724038 0.459900 21.00000 0.10260 0.10013 =
0.08605 -0.00972 -0.01087 0.02463
AFIX 137
H25D 2 0.089484 0.734865 0.414819 21.00000 -1.50000
H25E 2 0.184112 0.747193 0.480337 21.00000 -1.50000
H25F 2 0.003551 0.752338 0.477008 21.00000 -1.50000
PART 2
AFIX 0
N4 3 0.114171 0.644551 0.476320 -21.00000 0.10608 0.08930 =
0.11420 0.01091 0.00452 0.01608
C23 1 0.158232 0.584848 0.432033 -21.00000 0.13272 0.10360 =
0.15994 0.01607 0.02652 0.03103
AFIX 43
H23 2 0.128414 0.595471 0.389388 -21.00000 -1.20000
AFIX 0
C24 1 0.156775 0.640062 0.541933 -21.00000 0.19170 0.16359 =
0.13930 0.05897 -0.05054 -0.01734
AFIX 137
H24A 2 0.194004 0.581969 0.552432 -21.00000 -1.50000
H24B 2 0.068807 0.652825 0.565789 -21.00000 -1.50000
H24C 2 0.236625 0.682326 0.552415 -21.00000 -1.50000
AFIX 0
C25 1 0.014267 0.717084 0.454267 -21.00000 0.10260 0.10013 =
0.08605 -0.00972 -0.01087 0.02463
AFIX 137
H25A 2 -0.012988 0.710239 0.409500 -21.00000 -1.50000
H25B 2 0.067627 0.771930 0.461424 -21.00000 -1.50000
H25C 2 -0.077579 0.716814 0.477365 -21.00000 -1.50000
PART 0
AFIX 0
HKLF 4
REM P21/n
REM R1 = 0.0365 for 4467 Fo > 4sig(Fo) and 0.0704 for all 6330 data
REM 362 parameters refined using 50 restraints
END
WGHT 0.0347 2.3470
REM Highest difference peak 0.728, deepest hole -0.746, 1-sigma level 0.086
Q1 1 0.2535 0.2990 0.1371 11.00000 0.05 0.73
Q2 1 -0.0764 0.6364 0.6348 11.00000 0.05 0.61
Q3 1 -0.0953 0.6212 0.6246 11.00000 0.05 0.55
Q4 1 -0.0786 0.6556 0.6033 11.00000 0.05 0.41
Q5 1 0.4472 0.5878 0.0439 11.00000 0.05 0.36
;
_shelx_res_checksum 35998
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 0.86338(4) 0.37101(3) 0.23143(2) 0.04459(11) Uani d 1 . .
Br Br2 0.22688(4) 0.32238(3) 0.17188(2) 0.05811(13) Uani d 1 . .
Br Br3 0.54121(5) 0.59819(2) 0.05516(2) 0.04653(11) Uani d 1 . .
Zn Zn1 0.48951(4) 0.17498(2) 0.33387(2) 0.03178(10) Uani d 1 . .
O O1 0.5200(3) 0.28967(16) 0.29222(11) 0.0418(6) Uani d 1 . .
O O2 0.5657(3) 0.20373(17) 0.21029(12) 0.0496(7) Uani d 1 . .
O O3 0.8367(3) 0.59635(16) 0.16649(12) 0.0446(6) Uani d 1 . .
O O4 0.9241(3) 0.49862(16) 0.09939(14) 0.0532(7) Uani d 1 . .
O O5' 0.133(5) 0.4957(17) 0.4294(17) 0.228(7) Uani d 0.294(17) A 1
O O5 0.233(2) 0.5196(9) 0.4446(7) 0.228(7) Uani d 0.706(17) A 2
N N1 0.2694(4) 0.4803(2) 0.08417(16) 0.0464(8) Uani d 1 . .
H H11 0.186(3) 0.455(2) 0.0963(16) 0.043(11) Uiso d 1 . .
H H12 0.280(4) 0.5225(19) 0.0560(14) 0.055(12) Uiso d 1 . .
N N2 0.4473(4) 0.22129(18) 0.42213(13) 0.0386(7) Uani d 1 . .
N N3 0.7913(3) 0.37468(18) 0.79249(13) 0.0354(6) Uani d 1 . .
C C1 0.5450(4) 0.2757(2) 0.23445(17) 0.0342(8) Uani d 1 . .
C C2 0.5454(3) 0.3563(2) 0.19169(15) 0.0283(7) Uani d 1 . .
C C3 0.6798(3) 0.4037(2) 0.18290(15) 0.0287(7) Uani d 1 . .
C C4 0.6818(3) 0.4746(2) 0.14207(15) 0.0268(7) Uani d 1 . .
C C5 0.5442(4) 0.4986(2) 0.10955(14) 0.0290(7) Uani d 1 . .
C C6 0.4040(3) 0.4548(2) 0.11663(15) 0.0304(7) Uani d 1 . .
C C7 0.4120(3) 0.3837(2) 0.15864(16) 0.0308(7) Uani d 1 . .
C C8 0.8290(4) 0.5266(2) 0.13411(16) 0.0331(8) Uani d 1 . .
C C9 0.4156(6) 0.3062(3) 0.4297(2) 0.0666(14) Uani d 1 . .
H H9 0.407699 0.342012 0.393675 0.080 Uiso calc 1 . .
C C10 0.3939(7) 0.3438(3) 0.4881(2) 0.0759(16) Uani d 1 . .
H H10 0.372740 0.403658 0.490944 0.091 Uiso calc 1 . .
C C11 0.4036(5) 0.2927(3) 0.54230(17) 0.0473(10) Uani d 1 . .
C C12 0.4284(4) 0.2043(2) 0.53401(17) 0.0440(9) Uani d 1 . .
H H12A 0.429491 0.166495 0.568905 0.053 Uiso calc 1 . .
C C13 0.4515(4) 0.1713(2) 0.47457(16) 0.0394(8) Uani d 1 . .
H H13 0.470954 0.111387 0.470590 0.047 Uiso calc 1 . .
C C14 0.3881(6) 0.3294(3) 0.60899(19) 0.0598(12) Uani d 1 . .
H H14A 0.293853 0.306435 0.625010 0.072 Uiso calc 1 . .
H H14B 0.473447 0.307474 0.636575 0.072 Uiso calc 1 . .
C C15 0.3852(5) 0.4283(3) 0.61429(19) 0.0564(11) Uani d 1 . .
H H15A 0.295359 0.450822 0.589662 0.068 Uiso calc 1 . .
H H15B 0.476187 0.452396 0.596246 0.068 Uiso calc 1 . .
C C16 0.3803(5) 0.4592(3) 0.68355(19) 0.0562(11) Uani d 1 . .
H H16A 0.371507 0.522871 0.684437 0.067 Uiso calc 1 . .
H H16B 0.289966 0.434645 0.701814 0.067 Uiso calc 1 . .
C C17 0.7944(5) 0.4401(3) 0.75046(19) 0.0496(10) Uani d 1 . .
H H17 0.888434 0.467001 0.744237 0.059 Uiso calc 1 . .
C C18 0.6651(5) 0.4699(3) 0.7157(2) 0.0548(11) Uani d 1 . .
H H18 0.673199 0.515969 0.686985 0.066 Uiso calc 1 . .
C C19 0.5230(4) 0.4315(3) 0.72345(17) 0.0427(9) Uani d 1 . .
C C20 0.5198(4) 0.3650(3) 0.76821(18) 0.0440(9) Uani d 1 . .
H H20 0.426884 0.338033 0.776082 0.053 Uiso calc 1 . .
C C21 0.6536(4) 0.3387(2) 0.80116(17) 0.0400(8) Uani d 1 . .
H H21 0.648241 0.293718 0.830974 0.048 Uiso calc 1 . .
N N4' 0.083(6) 0.6312(18) 0.4711(14) 0.103(3) Uani d 0.294(17) A 1
C C23' 0.083(4) 0.5706(15) 0.4228(12) 0.131(4) Uani d 0.294(17) A 1
H H23' 0.043435 0.587602 0.382475 0.158 Uiso calc 0.294(17) A 1
C C24' 0.079(5) 0.602(2) 0.5371(11) 0.167(6) Uani d 0.294(17) A 1
H H24D 0.077818 0.538624 0.538428 0.251 Uiso calc 0.294(17) A 1
H H24E -0.011459 0.624476 0.555125 0.251 Uiso calc 0.294(17) A 1
H H24F 0.169313 0.623076 0.561354 0.251 Uiso calc 0.294(17) A 1
C C25' 0.091(4) 0.7240(14) 0.4599(14) 0.097(3) Uani d 0.294(17) A 1
H H25D 0.089484 0.734865 0.414819 0.145 Uiso calc 0.294(17) A 1
H H25E 0.184112 0.747193 0.480337 0.145 Uiso calc 0.294(17) A 1
H H25F 0.003551 0.752338 0.477008 0.145 Uiso calc 0.294(17) A 1
N N4 0.114(2) 0.6446(8) 0.4763(6) 0.103(3) Uani d 0.706(17) A 2
C C23 0.1582(17) 0.5848(7) 0.4320(6) 0.131(4) Uani d 0.706(17) A 2
H H23 0.128414 0.595471 0.389388 0.158 Uiso calc 0.706(17) A 2
C C24 0.1568(18) 0.6401(11) 0.5419(5) 0.167(6) Uani d 0.706(17) A 2
H H24A 0.194004 0.581969 0.552432 0.251 Uiso calc 0.706(17) A 2
H H24B 0.068807 0.652825 0.565789 0.251 Uiso calc 0.706(17) A 2
H H24C 0.236625 0.682326 0.552415 0.251 Uiso calc 0.706(17) A 2
C C25 0.0143(16) 0.7171(8) 0.4543(5) 0.097(3) Uani d 0.706(17) A 2
H H25A -0.012988 0.710239 0.409500 0.145 Uiso calc 0.706(17) A 2
H H25B 0.067627 0.771930 0.461424 0.145 Uiso calc 0.706(17) A 2
H H25C -0.077579 0.716814 0.477365 0.145 Uiso calc 0.706(17) A 2
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
Br1 0.02718(18) 0.0473(2) 0.0585(3) 0.00293(15) -0.00296(15) 0.00770(18)
Br2 0.02844(19) 0.0711(3) 0.0748(3) -0.01611(18) 0.00314(18) 0.0215(2)
Br3 0.0617(3) 0.0372(2) 0.0408(2) -0.00153(17) 0.00487(18) 0.01167(16)
Zn1 0.0341(2) 0.0303(2) 0.0313(2) 0.00512(16) 0.00464(16) 0.00230(16)
O1 0.0547(16) 0.0397(14) 0.0319(14) -0.0001(11) 0.0092(11) 0.0063(11)
O2 0.0678(18) 0.0321(15) 0.0501(17) 0.0017(12) 0.0139(13) 0.0036(12)
O3 0.0420(15) 0.0406(15) 0.0520(16) -0.0169(11) 0.0097(12) -0.0134(12)
O4 0.0460(16) 0.0401(15) 0.078(2) -0.0091(12) 0.0353(15) -0.0063(14)
O5' 0.239(14) 0.154(8) 0.293(11) 0.118(10) 0.031(10) 0.053(7)
O5 0.239(14) 0.154(8) 0.293(11) 0.118(10) 0.031(10) 0.053(7)
N1 0.0320(17) 0.062(2) 0.045(2) 0.0036(16) 0.0004(15) 0.0146(17)
N2 0.0572(19) 0.0304(16) 0.0286(16) 0.0054(13) 0.0057(13) 0.0019(13)
N3 0.0376(16) 0.0335(16) 0.0356(17) -0.0008(13) 0.0057(12) -0.0054(13)
C1 0.0278(17) 0.034(2) 0.041(2) -0.0041(14) 0.0053(15) 0.0072(16)
C2 0.0290(16) 0.0283(17) 0.0284(18) -0.0002(13) 0.0080(13) -0.0003(14)
C3 0.0233(15) 0.0300(17) 0.0331(18) 0.0024(13) 0.0039(13) -0.0035(14)
C4 0.0278(16) 0.0258(17) 0.0280(17) -0.0010(13) 0.0103(13) -0.0046(13)
C5 0.0373(18) 0.0262(17) 0.0245(17) 0.0012(13) 0.0104(14) -0.0004(13)
C6 0.0275(16) 0.0343(18) 0.0297(18) 0.0023(14) 0.0039(13) -0.0046(14)
C7 0.0233(16) 0.0356(19) 0.0343(19) -0.0035(13) 0.0077(13) -0.0002(15)
C8 0.0303(17) 0.0299(19) 0.040(2) -0.0042(14) 0.0082(15) 0.0026(15)
C9 0.125(4) 0.038(2) 0.037(2) 0.022(2) 0.011(2) 0.0075(18)
C10 0.152(5) 0.036(2) 0.041(3) 0.030(3) 0.019(3) -0.0001(19)
C11 0.069(3) 0.042(2) 0.031(2) 0.0138(19) 0.0058(18) -0.0011(17)
C12 0.063(3) 0.035(2) 0.034(2) 0.0020(17) 0.0013(18) 0.0073(16)
C13 0.050(2) 0.0325(19) 0.035(2) 0.0042(16) 0.0021(16) -0.0028(16)
C14 0.090(3) 0.053(3) 0.037(2) 0.010(2) 0.007(2) -0.0058(19)
C15 0.073(3) 0.053(3) 0.042(2) 0.022(2) -0.006(2) -0.0097(19)
C16 0.060(3) 0.060(3) 0.048(2) 0.024(2) -0.0084(19) -0.017(2)
C17 0.046(2) 0.043(2) 0.059(3) -0.0066(18) 0.0017(19) 0.009(2)
C18 0.062(3) 0.045(2) 0.056(3) 0.003(2) 0.000(2) 0.012(2)
C19 0.050(2) 0.045(2) 0.033(2) 0.0135(18) 0.0039(16) -0.0182(17)
C20 0.039(2) 0.051(2) 0.042(2) 0.0004(17) 0.0110(17) -0.0123(19)
C21 0.042(2) 0.045(2) 0.034(2) -0.0004(16) 0.0093(16) -0.0022(16)
N4' 0.106(8) 0.089(5) 0.114(5) 0.016(5) 0.005(4) 0.011(4)
C23' 0.133(9) 0.104(6) 0.160(7) 0.031(6) 0.027(7) 0.016(5)
C24' 0.192(13) 0.164(12) 0.139(8) -0.017(9) -0.051(8) 0.059(8)
C25' 0.103(9) 0.100(5) 0.086(5) 0.025(7) -0.011(6) -0.010(4)
N4 0.106(8) 0.089(5) 0.114(5) 0.016(5) 0.005(4) 0.011(4)
C23 0.133(9) 0.104(6) 0.160(7) 0.031(6) 0.027(7) 0.016(5)
C24 0.192(13) 0.164(12) 0.139(8) -0.017(9) -0.051(8) 0.059(8)
C25 0.103(9) 0.100(5) 0.086(5) 0.025(7) -0.011(6) -0.010(4)
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
O3 Zn1 O1 2_645 . 114.68(10)
O3 Zn1 N3 2_645 4_565 114.41(11)
O1 Zn1 N3 . 4_565 105.85(11)
O3 Zn1 N2 2_645 . 113.85(11)
O1 Zn1 N2 . . 97.80(11)
N3 Zn1 N2 4_565 . 108.74(12)
C1 O1 Zn1 . . 108.3(2)
C8 O3 Zn1 . 2_655 122.3(2)
C6 N1 H11 . . 115(2)
C6 N1 H12 . . 114(3)
H11 N1 H12 . . 130(4)
C9 N2 C13 . . 116.6(3)
C9 N2 Zn1 . . 119.6(3)
C13 N2 Zn1 . . 123.9(2)
C17 N3 C21 . . 116.8(3)
C17 N3 Zn1 . 4_666 120.7(2)
C21 N3 Zn1 . 4_666 122.2(2)
O2 C1 O1 . . 125.9(3)
O2 C1 C2 . . 118.0(3)
O1 C1 C2 . . 116.1(3)
C7 C2 C3 . . 117.5(3)
C7 C2 C1 . . 120.6(3)
C3 C2 C1 . . 121.9(3)
C4 C3 C2 . . 122.0(3)
C4 C3 Br1 . . 119.6(2)
C2 C3 Br1 . . 118.3(2)
C3 C4 C5 . . 117.8(3)
C3 C4 C8 . . 121.2(3)
C5 C4 C8 . . 120.9(3)
C4 C5 C6 . . 123.3(3)
C4 C5 Br3 . . 119.0(2)
C6 C5 Br3 . . 117.6(2)
N1 C6 C7 . . 122.7(3)
N1 C6 C5 . . 122.1(3)
C7 C6 C5 . . 115.2(3)
C2 C7 C6 . . 124.1(3)
C2 C7 Br2 . . 118.2(2)
C6 C7 Br2 . . 117.7(2)
O4 C8 O3 . . 127.2(3)
O4 C8 C4 . . 119.6(3)
O3 C8 C4 . . 113.2(3)
N2 C9 C10 . . 123.3(4)
N2 C9 H9 . . 118.4
C10 C9 H9 . . 118.4
C11 C10 C9 . . 119.9(4)
C11 C10 H10 . . 120.0
C9 C10 H10 . . 120.0
C12 C11 C10 . . 116.6(3)
C12 C11 C14 . . 119.9(3)
C10 C11 C14 . . 123.4(4)
C13 C12 C11 . . 120.4(3)
C13 C12 H12A . . 119.8
C11 C12 H12A . . 119.8
N2 C13 C12 . . 123.0(3)
N2 C13 H13 . . 118.5
C12 C13 H13 . . 118.5
C15 C14 C11 . . 115.9(4)
C15 C14 H14A . . 108.3
C11 C14 H14A . . 108.3
C15 C14 H14B . . 108.3
C11 C14 H14B . . 108.3
H14A C14 H14B . . 107.4
C14 C15 C16 . . 112.1(4)
C14 C15 H15A . . 109.2
C16 C15 H15A . . 109.2
C14 C15 H15B . . 109.2
C16 C15 H15B . . 109.2
H15A C15 H15B . . 107.9
C19 C16 C15 . . 111.7(3)
C19 C16 H16A . . 109.3
C15 C16 H16A . . 109.3
C19 C16 H16B . . 109.3
C15 C16 H16B . . 109.3
H16A C16 H16B . . 107.9
N3 C17 C18 . . 123.1(4)
N3 C17 H17 . . 118.4
C18 C17 H17 . . 118.4
C17 C18 C19 . . 120.3(4)
C17 C18 H18 . . 119.9
C19 C18 H18 . . 119.9
C20 C19 C18 . . 116.4(3)
C20 C19 C16 . . 122.0(4)
C18 C19 C16 . . 121.6(4)
C21 C20 C19 . . 120.1(4)
C21 C20 H20 . . 119.9
C19 C20 H20 . . 119.9
N3 C21 C20 . . 123.2(4)
N3 C21 H21 . . 118.4
C20 C21 H21 . . 118.4
C23' N4' C25' . . 122(2)
C23' N4' C24' . . 120.0(18)
C25' N4' C24' . . 117.5(9)
O5' C23' N4' . . 124.0(13)
O5' C23' H23' . . 118.0
N4' C23' H23' . . 118.0
N4' C24' H24D . . 109.5
N4' C24' H24E . . 109.5
H24D C24' H24E . . 109.5
N4' C24' H24F . . 109.5
H24D C24' H24F . . 109.5
H24E C24' H24F . . 109.5
N4' C25' H25D . . 109.4
N4' C25' H25E . . 109.6
H25D C25' H25E . . 109.5
N4' C25' H25F . . 109.4
H25D C25' H25F . . 109.5
H25E C25' H25F . . 109.5
C23 N4 C24 . . 124.5(9)
C23 N4 C25 . . 118.0(9)
C24 N4 C25 . . 117.5(6)
O5 C23 N4 . . 124.5(9)
O5 C23 H23 . . 117.8
N4 C23 H23 . . 117.8
N4 C24 H24A . . 109.5
N4 C24 H24B . . 109.5
H24A C24 H24B . . 109.5
N4 C24 H24C . . 109.4
H24A C24 H24C . . 109.5
H24B C24 H24C . . 109.5
N4 C25 H25A . . 109.5
N4 C25 H25B . . 109.5
H25A C25 H25B . . 109.5
N4 C25 H25C . . 109.4
H25A C25 H25C . . 109.5
H25B C25 H25C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Br1 C3 . 1.902(3)
Br2 C7 . 1.895(3)
Br3 C5 . 1.893(3)
Zn1 O3 2_645 1.925(2)
Zn1 O1 . 1.974(2)
Zn1 N3 4_565 2.024(3)
Zn1 N2 . 2.037(3)
O1 C1 . 1.264(4)
O2 C1 . 1.223(4)
O3 C8 . 1.258(4)
O4 C8 . 1.213(4)
O5' C23' . 1.220(10)
O5 C23 . 1.204(7)
N1 C6 . 1.371(4)
N1 H11 . 0.871(10)
N1 H12 . 0.880(10)
N2 C9 . 1.330(5)
N2 C13 . 1.336(4)
N3 C17 . 1.330(5)
N3 C21 . 1.338(4)
C1 C2 . 1.518(5)
C2 C7 . 1.376(4)
C2 C3 . 1.394(4)
C3 C4 . 1.377(4)
C4 C5 . 1.387(4)
C4 C8 . 1.521(4)
C5 C6 . 1.405(4)
C6 C7 . 1.392(5)
C9 C10 . 1.377(6)
C9 H9 . 0.9300
C10 C11 . 1.374(6)
C10 H10 . 0.9300
C11 C12 . 1.372(5)
C11 C14 . 1.521(5)
C12 C13 . 1.371(5)
C12 H12A . 0.9300
C13 H13 . 0.9300
C14 C15 . 1.506(6)
C14 H14A . 0.9700
C14 H14B . 0.9700
C15 C16 . 1.531(5)
C15 H15A . 0.9700
C15 H15B . 0.9700
C16 C19 . 1.511(5)
C16 H16A . 0.9700
C16 H16B . 0.9700
C17 C18 . 1.375(5)
C17 H17 . 0.9300
C18 C19 . 1.384(6)
C18 H18 . 0.9300
C19 C20 . 1.380(6)
C20 C21 . 1.373(5)
C20 H20 . 0.9300
C21 H21 . 0.9300
N4' C23' . 1.370(9)
N4' C25' . 1.43(3)
N4' C24' . 1.46(3)
C23' H23' . 0.9300
C24' H24D . 0.9600
C24' H24E . 0.9600
C24' H24F . 0.9600
C25' H25D . 0.9600
C25' H25E . 0.9600
C25' H25F . 0.9600
N4 C23 . 1.370(7)
N4 C24 . 1.405(13)
N4 C25 . 1.459(13)
C23 H23 . 0.9300
C24 H24A . 0.9600
C24 H24B . 0.9600
C24 H24C . 0.9600
C25 H25A . 0.9600
C25 H25B . 0.9600
C25 H25C . 0.9600
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
N1 H11 O4 1_455 0.871(10) 2.38(3) 3.050(4) 134(3)
C25 H25B Br3 4_576 0.96 2.81 3.513(12) 131.2
C25 H25A O2 2 0.96 2.53 3.486(11) 174.4
C12 H12A O4 4_566 0.93 2.59 3.373(4) 142.4
C13 H13 O4 2_645 0.93 2.47 3.266(4) 143.9
_cod_database_fobs_code 2021658