#------------------------------------------------------------------------------
#$Date: 2021-01-01 10:40:07 +0200 (Fri, 01 Jan 2021) $
#$Revision: 260342 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/23/2022306.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_2022306
loop_
_publ_author_name
'Niu, Xiang-Long'
'Wei, Lin'
'Liu, Jian-Cheng'
'Jia, Wan-He'
'Ma, Jian-Ping'
'Wang, Lei'
'Wang, Jian-Cheng'
'Dong, Yu-Bin'
_publ_section_title
;
Syntheses and structures of three macrocyclic supramolecular complexes
and one Zn^II^-containing coordination polymer generated from a
semi-rigid multidentate N-containing ligand
;
_journal_coeditor_code OP3008
_journal_issue 1
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first 29
_journal_page_last 39
_journal_paper_doi 10.1107/S2053229620016083
_journal_volume 77
_journal_year 2021
_chemical_formula_iupac '[Zn I2 (C12 H10 N6)], C H Cl3'
_chemical_formula_moiety 'C12 H10 I2 N6 Zn, C H Cl3'
_chemical_formula_sum 'C13 H11 Cl3 I2 N6 Zn'
_chemical_formula_weight 676.80
_chemical_name_systematic
'catena-Poly[[[diiodidozinc(II)]-\m-4-{2-[(pyridin-3-yl)methyl]-2H-tetrazol-5-yl}pyridine] chloroform monosolvate]'
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_atom_sites_solution_hydrogens geom
_audit_creation_method SHELXL-97
_cell_angle_alpha 69.430(14)
_cell_angle_beta 65.912(18)
_cell_angle_gamma 65.912(18)
_cell_formula_units_Z 2
_cell_length_a 9.804(13)
_cell_length_b 11.350(14)
_cell_length_c 11.350(14)
_cell_measurement_reflns_used 2745
_cell_measurement_temperature 298(2)
_cell_measurement_theta_max 20.624
_cell_measurement_theta_min 2.341
_cell_volume 1026(2)
_computing_cell_refinement
;
APEX2 (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type 'Bruker APEXII CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.1284
_diffrn_reflns_av_unetI/netI 0.1317
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_l_max 8
_diffrn_reflns_limit_l_min -13
_diffrn_reflns_number 5299
_diffrn_reflns_theta_full 25.049
_diffrn_reflns_theta_max 25.049
_diffrn_reflns_theta_min 2.016
_exptl_absorpt_coefficient_mu 4.604
_exptl_absorpt_correction_T_max 0.6312
_exptl_absorpt_correction_T_min 0.4908
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 2.190
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 636
_exptl_crystal_size_max 0.18
_exptl_crystal_size_mid 0.15
_exptl_crystal_size_min 0.11
_refine_diff_density_max 2.403
_refine_diff_density_min -1.890
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.228
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 239
_refine_ls_number_reflns 3598
_refine_ls_number_restraints 48
_refine_ls_restrained_S_all 1.234
_refine_ls_R_factor_all 0.1638
_refine_ls_R_factor_gt 0.1308
_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^)+(0.1720P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.3222
_refine_ls_wR_factor_ref 0.3469
_reflns_number_gt 2424
_reflns_number_total 3598
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file op3008sup1.cif
_cod_data_source_block IV
_cod_database_code 2022306
_shelx_hkl_file
;
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0 0 0 0.00 0.00
;
_shelx_hkl_checksum 43232
_shelx_res_file
;
TITL 131202a1 in P-1
4.res
created by SHELXL-2018/1 at 15:44:18 on 19-Jan-2019
CELL 0.71073 9.8038 11.3496 11.3496 69.430 65.912 65.912
ZERR 2.00 0.0126 0.0143 0.0143 0.014 0.018 0.018
LATT 1
SFAC C H N Cl Zn I
UNIT 26 22 12 6 2 4
OMIT -1.00 50.10
L.S. 8
ACTA
BOND
FMAP 2
PLAN 20
size 0.18 0.15 0.11
dfix 2.84 0.02 cl1' cl2' cl2' cl3' cl3' cl1'
dfix 1.72 0.01 c13' cl1' c13' cl2' c13' cl3'
simu 0.01 0.02 2.9 c13 cl1 cl2 cl3
dfix 2.84 0.02 cl1 cl2 cl2 cl3 cl3 cl1
dfix 1.72 0.01 c13 cl1 c13 cl2 c13 cl3
eadp cl1 cl1'
eadp cl2 cl2'
eadp cl3 cl3'
eadp c13 c13'
FREE N1 N3
TEMP 25
WGHT 0.172000
FVAR 0.18660 0.76412
MOLE 1
ZN1 5 0.584057 1.360957 0.326981 11.00000 0.04108 0.04289 =
0.06292 -0.01784 -0.02771 -0.01052
PART 1
CL1 4 0.362165 0.138635 0.268811 21.00000 0.09930 0.10851 =
0.24907 -0.05392 -0.05494 -0.03372
CL2 4 0.110101 0.046028 0.346707 21.00000 0.09156 0.09936 =
0.23018 -0.03305 -0.04234 -0.03526
CL3 4 0.399617 -0.083481 0.180403 21.00000 0.14618 0.08806 =
0.18173 -0.05518 -0.07099 0.01420
PART 2
CL1' 4 0.339608 0.093156 0.374565 -21.00000 0.09930 0.10851 =
0.24907 -0.05392 -0.05494 -0.03372
CL2' 4 0.181160 -0.008415 0.289452 -21.00000 0.09156 0.09936 =
0.23018 -0.03305 -0.04234 -0.03526
CL3' 4 0.365751 0.157789 0.103551 -21.00000 0.14618 0.08806 =
0.18173 -0.05518 -0.07099 0.01420
PART 0
I1 6 0.502729 1.565250 0.155596 11.00000 0.07198 0.05351 =
0.06818 -0.00954 -0.04495 -0.00972
I2 6 0.386466 1.292403 0.539990 11.00000 0.04684 0.06243 =
0.07346 -0.01881 -0.01604 -0.01537
N1 3 0.992927 0.720233 0.193560 11.00000 0.03416 0.04193 =
0.06312 -0.01730 -0.02129 -0.00538
N2 3 1.032185 0.628702 0.128105 11.00000 0.04106 0.06347 =
0.06066 -0.03297 -0.00438 -0.02316
N3 3 0.972665 0.680602 0.028314 11.00000 0.10428 0.07555 =
0.05922 -0.01257 -0.02890 -0.05243
N4 3 0.896283 0.807225 0.024622 11.00000 0.11776 0.03778 =
0.10117 -0.00867 -0.06411 -0.03320
N5 3 0.764029 0.370469 0.365029 11.00000 0.02869 0.05612 =
0.05783 -0.01292 -0.01895 -0.02155
N6 3 0.698417 1.197019 0.245276 11.00000 0.04617 0.05012 =
0.06165 -0.01990 -0.02931 -0.01051
C1 1 0.903686 0.828089 0.132968 11.00000 0.04723 0.04592 =
0.04970 -0.02263 -0.01580 -0.01414
C2 1 1.107784 0.493474 0.170930 11.00000 0.02815 0.03734 =
0.08257 -0.03658 0.00333 -0.00972
AFIX 23
H2A 2 1.195411 0.484101 0.196510 11.00000 -1.20000
H2B 2 1.149015 0.449294 0.098640 11.00000 -1.20000
AFIX 0
C3 1 0.869634 0.416294 0.267997 11.00000 0.07015 0.03164 =
0.07071 -0.01768 -0.04118 -0.01237
AFIX 43
H3 2 0.862289 0.441904 0.182900 11.00000 -1.20000
AFIX 0
C4 1 0.995266 0.428580 0.287255 11.00000 0.01759 0.05955 =
0.05704 -0.03272 -0.01096 -0.00063
C5 1 1.008327 0.388728 0.410427 11.00000 0.02923 0.05638 =
0.09387 -0.04798 -0.02106 0.01079
AFIX 43
H5 2 1.092389 0.394268 0.424452 11.00000 -1.20000
AFIX 0
C6 1 0.901953 0.342470 0.509313 11.00000 0.07498 0.06140 =
0.04658 -0.03525 -0.01553 -0.00580
AFIX 43
H6 2 0.911978 0.314510 0.593672 11.00000 -1.20000
AFIX 0
C7 1 0.774963 0.333779 0.492492 11.00000 0.06781 0.03337 =
0.08323 -0.01390 -0.04316 -0.01101
AFIX 43
H7 2 0.698048 0.303990 0.564855 11.00000 -1.20000
AFIX 0
C8 1 0.708424 1.189551 0.127779 11.00000 0.08357 0.06356 =
0.05451 0.01033 -0.02541 -0.05079
AFIX 43
H8 2 0.667647 1.265823 0.070595 11.00000 -1.20000
AFIX 0
C9 1 0.777953 1.071135 0.089227 11.00000 0.06232 0.04045 =
0.06526 -0.01339 -0.03051 -0.01813
AFIX 43
H9 2 0.781346 1.070513 0.006349 11.00000 -1.20000
AFIX 0
C10 1 0.841518 0.955850 0.164411 11.00000 0.03520 0.02139 =
0.07243 -0.01914 -0.02714 0.01078
C11 1 0.836812 0.962065 0.286960 11.00000 0.08526 0.03827 =
0.06522 -0.01027 -0.05451 -0.00011
AFIX 43
H11 2 0.884030 0.887863 0.342255 11.00000 -1.20000
AFIX 0
C12 1 0.759868 1.081827 0.322303 11.00000 0.06632 0.05143 =
0.06234 -0.02166 -0.03427 -0.00941
AFIX 43
H12 2 0.749025 1.083913 0.406926 11.00000 -1.20000
PART 1
AFIX 0
C13 1 0.276955 0.066204 0.218811 21.00000 0.10682 0.08307 =
0.21800 -0.04341 -0.05298 -0.02349
AFIX 13
H13 2 0.246658 0.126195 0.140874 21.00000 -1.20000
PART 2
AFIX 0
C13' 1 0.247442 0.120057 0.262965 -21.00000 0.10682 0.08307 =
0.21800 -0.04341 -0.05298 -0.02349
AFIX 13
H13' 2 0.154749 0.198219 0.276621 -21.00000 -1.20000
PART 0
AFIX 0
HKLF 4
REM 131202a1 in P-1
REM R1 = 0.1308 for 2424 Fo > 4sig(Fo) and 0.1638 for all 3598 data
REM 239 parameters refined using 48 restraints
END
WGHT 0.2000 0.0000
REM Highest difference peak 2.403, deepest hole -1.890, 1-sigma level 0.381
Q1 1 0.2846 1.3187 0.5960 11.00000 0.05 2.40
Q2 1 0.3487 0.1806 0.1457 11.00000 0.05 1.96
Q3 1 0.4752 1.3810 0.3602 11.00000 0.05 1.88
Q4 1 0.3269 -0.0979 0.2043 11.00000 0.05 1.83
Q5 1 0.5870 1.4417 0.2824 11.00000 0.05 1.77
Q6 1 0.1537 0.0820 0.3641 11.00000 0.05 1.76
Q7 1 0.4737 1.3127 0.4386 11.00000 0.05 1.74
Q8 1 0.4951 1.6547 0.1001 11.00000 0.05 1.73
Q9 1 0.4952 1.2581 0.5013 11.00000 0.05 1.65
Q10 1 0.3934 1.5964 0.1958 11.00000 0.05 1.60
Q11 1 0.5925 1.5638 0.0670 11.00000 0.05 1.58
Q12 1 0.3751 1.3758 0.4982 11.00000 0.05 1.57
Q13 1 0.6141 1.5416 0.1199 11.00000 0.05 1.57
Q14 1 0.5021 1.4932 0.2010 11.00000 0.05 1.56
Q15 1 0.6916 1.3350 0.2613 11.00000 0.05 1.56
Q16 1 0.5903 1.2781 0.3600 11.00000 0.05 1.52
Q17 1 0.3968 1.2055 0.5947 11.00000 0.05 1.47
Q18 1 0.3796 1.4955 0.2790 11.00000 0.05 1.30
Q19 1 0.9417 0.4396 0.3771 11.00000 0.05 1.25
Q20 1 1.2868 0.3637 -0.0793 11.00000 0.05 1.23
;
_shelx_res_checksum 50701
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Zn Zn1 0.5841(2) 1.3610(2) 0.3270(2) 0.0439(7) Uani d 1 . .
Cl Cl1 0.3622(15) 0.1386(14) 0.269(2) 0.147(5) Uani d 0.764(11) A 1
Cl Cl2 0.1101(13) 0.0460(13) 0.3467(18) 0.142(5) Uani d 0.764(11) A 1
Cl Cl3 0.3996(17) -0.0835(12) 0.1804(15) 0.142(5) Uani d 0.764(11) A 1
Cl Cl1' 0.340(6) 0.093(5) 0.375(4) 0.147(5) Uani d 0.236(11) A 2
Cl Cl2' 0.181(5) -0.008(4) 0.289(5) 0.142(5) Uani d 0.236(11) A 2
Cl Cl3' 0.366(5) 0.158(3) 0.104(4) 0.142(5) Uani d 0.236(11) A 2
I I1 0.50273(18) 1.56525(14) 0.15560(15) 0.0610(6) Uani d 1 . .
I I2 0.38647(17) 1.29240(15) 0.53999(15) 0.0613(6) Uani d 1 . .
N N1 0.9929(17) 0.7202(15) 0.1936(16) 0.045(4) Uani d 1 . .
N N2 1.0322(19) 0.6287(18) 0.1281(18) 0.051(4) Uani d 1 . .
N N3 0.973(3) 0.681(2) 0.0283(19) 0.070(6) Uani d 1 . .
N N4 0.896(3) 0.8072(18) 0.025(2) 0.074(6) Uani d 1 . .
N N5 0.7640(17) 0.3705(16) 0.3650(15) 0.043(4) Uani d 1 . .
N N6 0.6984(18) 1.1970(16) 0.2453(17) 0.048(4) Uani d 1 . .
C C1 0.904(2) 0.8281(19) 0.1330(19) 0.044(4) Uani d 1 . .
C C2 1.108(2) 0.4935(18) 0.171(2) 0.050(5) Uani d 1 . .
H H2A 1.195411 0.484101 0.196510 0.060 Uiso calc 1 . .
H H2B 1.149015 0.449294 0.098640 0.060 Uiso calc 1 . .
C C3 0.870(3) 0.4163(18) 0.268(2) 0.050(5) Uani d 1 . .
H H3 0.862289 0.441904 0.182900 0.060 Uiso calc 1 . .
C C4 0.9953(19) 0.4286(19) 0.287(2) 0.043(4) Uani d 1 . .
C C5 1.008(2) 0.389(2) 0.410(3) 0.058(6) Uani d 1 . .
H H5 1.092389 0.394268 0.424452 0.070 Uiso calc 1 . .
C C6 0.902(3) 0.342(2) 0.509(2) 0.061(6) Uani d 1 . .
H H6 0.911978 0.314510 0.593672 0.073 Uiso calc 1 . .
C C7 0.775(3) 0.3338(18) 0.492(2) 0.056(5) Uani d 1 . .
H H7 0.698048 0.303990 0.564855 0.067 Uiso calc 1 . .
C C8 0.708(3) 1.190(2) 0.128(2) 0.063(6) Uani d 1 . .
H H8 0.667647 1.265823 0.070595 0.075 Uiso calc 1 . .
C C9 0.778(2) 1.0711(19) 0.089(2) 0.051(5) Uani d 1 . .
H H9 0.781346 1.070513 0.006349 0.061 Uiso calc 1 . .
C C10 0.842(2) 0.9558(16) 0.164(2) 0.044(4) Uani d 1 . .
C C11 0.837(3) 0.962(2) 0.287(2) 0.059(6) Uani d 1 . .
H H11 0.884030 0.887863 0.342255 0.071 Uiso calc 1 . .
C C12 0.760(3) 1.082(2) 0.322(2) 0.055(5) Uani d 1 . .
H H12 0.749025 1.083913 0.406926 0.066 Uiso calc 1 . .
C C13 0.2770(18) 0.0662(17) 0.219(2) 0.134(9) Uani d 0.764(11) A 1
H H13 0.246658 0.126195 0.140874 0.161 Uiso calc 0.764(11) A 1
C C13' 0.247(4) 0.120(4) 0.263(4) 0.134(9) Uani d 0.236(11) A 2
H H13' 0.154749 0.198219 0.276621 0.161 Uiso calc 0.236(11) 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
Zn1 0.0411(13) 0.0429(13) 0.0629(15) -0.0105(9) -0.0277(11) -0.0178(10)
Cl1 0.099(7) 0.109(8) 0.249(13) -0.034(6) -0.055(9) -0.054(9)
Cl2 0.092(8) 0.099(8) 0.230(12) -0.035(6) -0.042(8) -0.033(8)
Cl3 0.146(9) 0.088(7) 0.182(11) 0.014(6) -0.071(8) -0.055(7)
Cl1' 0.099(7) 0.109(8) 0.249(13) -0.034(6) -0.055(9) -0.054(9)
Cl2' 0.092(8) 0.099(8) 0.230(12) -0.035(6) -0.042(8) -0.033(8)
Cl3' 0.146(9) 0.088(7) 0.182(11) 0.014(6) -0.071(8) -0.055(7)
I1 0.0720(11) 0.0535(9) 0.0682(10) -0.0097(7) -0.0450(8) -0.0095(7)
I2 0.0468(9) 0.0624(10) 0.0735(11) -0.0154(6) -0.0160(7) -0.0188(7)
N1 0.034(9) 0.042(9) 0.063(10) -0.005(6) -0.021(8) -0.017(7)
N2 0.041(10) 0.063(11) 0.061(11) -0.023(8) -0.004(8) -0.033(9)
N3 0.104(17) 0.076(15) 0.059(12) -0.052(13) -0.029(11) -0.013(10)
N4 0.118(18) 0.038(11) 0.101(16) -0.033(11) -0.064(14) -0.009(10)
N5 0.029(8) 0.056(10) 0.058(10) -0.022(7) -0.019(7) -0.013(8)
N6 0.046(10) 0.050(10) 0.062(10) -0.011(7) -0.029(8) -0.020(8)
C1 0.047(12) 0.046(11) 0.050(11) -0.014(8) -0.016(9) -0.023(9)
C2 0.028(10) 0.037(10) 0.083(15) -0.010(7) 0.003(9) -0.037(10)
C3 0.070(14) 0.032(10) 0.071(13) -0.012(9) -0.041(11) -0.018(9)
C4 0.018(9) 0.060(12) 0.057(12) -0.001(7) -0.011(8) -0.033(9)
C5 0.029(11) 0.056(13) 0.094(18) 0.011(9) -0.021(11) -0.048(12)
C6 0.075(17) 0.061(14) 0.047(12) -0.006(11) -0.016(11) -0.035(10)
C7 0.068(15) 0.033(11) 0.083(16) -0.011(9) -0.043(12) -0.014(10)
C8 0.084(17) 0.064(14) 0.055(13) -0.051(13) -0.025(12) 0.010(11)
C9 0.062(13) 0.040(11) 0.065(13) -0.018(9) -0.031(11) -0.013(9)
C10 0.035(10) 0.021(9) 0.072(13) 0.011(7) -0.027(9) -0.019(8)
C11 0.085(16) 0.038(11) 0.065(14) 0.000(10) -0.055(12) -0.010(9)
C12 0.066(14) 0.051(13) 0.062(13) -0.009(10) -0.034(11) -0.022(10)
C13 0.107(12) 0.083(12) 0.218(15) -0.023(11) -0.053(12) -0.043(12)
C13' 0.107(12) 0.083(12) 0.218(15) -0.023(11) -0.053(12) -0.043(12)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
I I -0.4742 1.8119 '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
N5 Zn1 N6 1_565 . 99.7(6) ?
N5 Zn1 I2 1_565 . 109.9(5) ?
N6 Zn1 I2 . . 105.0(5) ?
N5 Zn1 I1 1_565 . 108.5(4) ?
N6 Zn1 I1 . . 110.4(5) ?
I2 Zn1 I1 . . 121.28(12) ?
N2 N1 C1 . . 104.6(17) ?
N3 N2 N1 . . 110.0(18) ?
N3 N2 C2 . . 125.7(18) ?
N1 N2 C2 . . 123.7(19) ?
N4 N3 N2 . . 109.5(18) ?
N3 N4 C1 . . 104.3(19) ?
C3 N5 C7 . . 118.7(16) ?
C3 N5 Zn1 . 1_545 118.6(13) ?
C7 N5 Zn1 . 1_545 122.6(12) ?
C8 N6 C12 . . 115.7(18) ?
C8 N6 Zn1 . . 127.0(15) ?
C12 N6 Zn1 . . 117.2(14) ?
N1 C1 N4 . . 111.2(17) ?
N1 C1 C10 . . 124.7(18) ?
N4 C1 C10 . . 123.5(19) ?
N2 C2 C4 . . 111.0(15) ?
N5 C3 C4 . . 121.8(19) ?
C5 C4 C3 . . 119.3(19) ?
C5 C4 C2 . . 121.5(19) ?
C3 C4 C2 . . 119.1(19) ?
C6 C5 C4 . . 119(2) ?
C5 C6 C7 . . 122(2) ?
C6 C7 N5 . . 119(2) ?
N6 C8 C9 . . 121(2) ?
C10 C9 C8 . . 124(2) ?
C9 C10 C11 . . 116.1(17) ?
C9 C10 C1 . . 126(2) ?
C11 C10 C1 . . 118.1(17) ?
C12 C11 C10 . . 117.3(18) ?
N6 C12 C11 . . 126(2) ?
Cl3 C13 Cl2 . . 110.1(11) ?
Cl3 C13 Cl1 . . 112.9(11) ?
Cl2 C13 Cl1 . . 107.0(10) ?
Cl2' C13' Cl3' . . 112.6(14) ?
Cl2' C13' Cl1' . . 112.4(14) ?
Cl3' C13' Cl1' . . 110.7(14) ?
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
Zn1 N5 1_565 2.030(14) ?
Zn1 N6 . 2.059(16) ?
Zn1 I2 . 2.508(3) ?
Zn1 I1 . 2.526(3) ?
Cl1 C13 . 1.724(10) ?
Cl2 C13 . 1.723(10) ?
Cl3 C13 . 1.717(10) ?
Cl1' C13' . 1.718(10) ?
Cl2' C13' . 1.716(10) ?
Cl3' C13' . 1.718(10) ?
N1 N2 . 1.33(2) ?
N1 C1 . 1.33(2) ?
N2 N3 . 1.33(3) ?
N2 C2 . 1.41(3) ?
N3 N4 . 1.32(3) ?
N4 C1 . 1.37(3) ?
N5 C3 . 1.29(3) ?
N5 C7 . 1.39(3) ?
N6 C8 . 1.33(3) ?
N6 C12 . 1.35(3) ?
C1 C10 . 1.44(2) ?
C2 C4 . 1.51(3) ?
C3 C4 . 1.40(3) ?
C4 C5 . 1.35(3) ?
C5 C6 . 1.30(3) ?
C6 C7 . 1.38(3) ?
C8 C9 . 1.37(3) ?
C9 C10 . 1.35(3) ?
C10 C11 . 1.40(3) ?
C11 C12 . 1.37(3) ?
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
C6 H6 N1^iii^ 2_766 0.93 2.75 3.64(2) 160 yes
C13 H13 N4^iv^ 2_665 0.98 2.57 3.45(3) 150 yes
C13 Cl1 Cg1 . 1.714(9) 3.559(16) 4.799(16) 127 yes
_cod_database_fobs_code 2022306