#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:28:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179972 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/66/7026627.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7026627
loop_
_publ_author_name
'Biswas, Shyam'
'Tonigold, Markus'
'Kelm, Harald'
'Krüger, Hans-Jörg'
'Volkmer, Dirk'
_publ_section_title
;
 Thermal spin-crossover in the [M(3)Zn(6)Cl(6)L(12)] (M = Zn, Fe(II); L =
 5,6-dimethoxy-1,2,3-benzotriazolate) system: structural, electrochemical,
 Mössbauer, and UV-Vis spectroscopic studies.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9851
_journal_page_last               9859
_journal_paper_doi               10.1039/c0dt00556h
_journal_volume                  39
_journal_year                    2010
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C96 H96 Cl6 N36 O24 Zn9'
_chemical_formula_sum            'C96 H96 Cl6 N36 O24 Zn9'
_chemical_formula_weight         2939.12
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.02(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.848(4)
_cell_length_b                   15.490(3)
_cell_length_c                   22.499(5)
_cell_measurement_reflns_used    14496
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.26
_cell_volume                     7520(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_sigmaI/netI    0.0757
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            58162
_diffrn_reflns_theta_full        25.93
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         2.26
_diffrn_source_type              'STOE IPDS'
_exptl_absorpt_coefficient_mu    1.581
_exptl_absorpt_correction_T_max  0.5455
_exptl_absorpt_correction_T_min  0.5229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.678
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         14496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1358P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2104
_refine_ls_wR_factor_ref         0.2319
_reflns_number_gt                8398
_reflns_number_total             14496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00556h.txt
_cod_data_source_block           bis725c
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7026627
loop_
_symmetry_equiv_pos_as_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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.0000 0.0000 0.0000 0.0321(3) Uani 1 2 d S
Zn2 Zn -0.13256(3) 0.04758(5) 0.08424(3) 0.0336(2) Uani 1 1 d .
Zn3 Zn -0.07515(4) 0.09591(6) 0.23709(3) 0.0400(2) Uani 1 1 d .
Zn4 Zn -0.21812(4) 0.22675(6) 0.01726(4) 0.0377(2) Uani 1 1 d .
Zn5 Zn -0.23183(4) -0.13420(6) 0.08050(4) 0.0436(2) Uani 1 1 d .
Cl1 Cl -0.27010(10) 0.33762(15) -0.02198(9) 0.0583(6) Uani 1 1 d .
Cl2 Cl -0.29533(10) -0.24243(15) 0.07635(12) 0.0677(6) Uani 1 1 d .
Cl3 Cl -0.04168(13) 0.12095(18) 0.33070(9) 0.0770(7) Uani 1 1 d .
N1 N -0.1763(3) 0.2359(4) 0.1030(3) 0.0388(14) Uani 1 1 d .
N2 N -0.1449(2) 0.1685(4) 0.1298(2) 0.0361(13) Uani 1 1 d .
N3 N -0.1230(3) 0.1882(4) 0.1869(2) 0.0377(13) Uani 1 1 d .
N4 N -0.2618(3) 0.1125(4) 0.0187(3) 0.0404(14) Uani 1 1 d .
N5 N -0.2317(3) 0.0461(4) 0.0469(3) 0.0391(14) Uani 1 1 d .
N6 N -0.2679(3) -0.0235(4) 0.0434(3) 0.0392(14) Uani 1 1 d .
N7 N -0.1889(3) -0.0969(4) 0.1614(3) 0.0423(14) Uani 1 1 d .
N8 N -0.1569(3) -0.0234(4) 0.1636(3) 0.0392(14) Uani 1 1 d .
N9 N -0.1303(3) -0.0075(4) 0.2203(3) 0.0398(14) Uani 1 1 d .
N10 N -0.0148(3) 0.0665(4) 0.1817(2) 0.0401(14) Uani 1 1 d .
N11 N -0.0357(2) 0.0485(4) 0.1233(2) 0.0363(13) Uani 1 1 d .
N12 N 0.0113(2) 0.0325(4) 0.0935(2) 0.0372(13) Uani 1 1 d .
N13 N -0.1580(3) -0.1416(4) 0.0380(3) 0.0415(14) Uani 1 1 d .
N14 N -0.1196(2) -0.0734(4) 0.0404(3) 0.0365(13) Uani 1 1 d .
N15 N -0.0728(2) -0.0899(4) 0.0098(3) 0.0373(13) Uani 1 1 d .
N16 N -0.1445(2) 0.1876(4) -0.0185(2) 0.0375(13) Uani 1 1 d .
N17 N -0.1124(2) 0.1197(4) 0.0065(2) 0.0338(12) Uani 1 1 d .
N18 N -0.0647(3) 0.1029(4) -0.0229(2) 0.0378(13) Uani 1 1 d .
O1 O -0.2137(4) 0.5143(4) 0.1931(3) 0.078(2) Uani 1 1 d .
O2 O -0.1532(3) 0.4601(4) 0.2904(3) 0.0642(17) Uani 1 1 d .
O3 O -0.4721(4) 0.1118(6) -0.0911(6) 0.164(6) Uani 1 1 d .
O4 O -0.4802(4) -0.0443(6) -0.0614(5) 0.141(4) Uani 1 1 d .
O5 O -0.1352(4) -0.1892(6) 0.3980(3) 0.102(3) Uani 1 1 d .
O6 O -0.2010(4) -0.2937(4) 0.3303(3) 0.082(2) Uani 1 1 d .
O7 O 0.2322(3) 0.0393(8) 0.1770(3) 0.123(4) Uani 1 1 d .
O8 O 0.2009(3) 0.0756(9) 0.2776(3) 0.152(5) Uani 1 1 d .
O9 O -0.0436(5) -0.3541(5) -0.1012(5) 0.131(4) Uani 1 1 d .
O10 O -0.1397(5) -0.4142(5) -0.0676(5) 0.147(5) Uani 1 1 d .
O11 O -0.1019(3) 0.3544(5) -0.1925(3) 0.095(3) Uani 1 1 d .
O12 O -0.0145(4) 0.2522(5) -0.2015(4) 0.107(3) Uani 1 1 d .
C1 C -0.1406(3) 0.2697(5) 0.1968(3) 0.0386(16) Uani 1 1 d .
C2 C -0.1306(3) 0.3224(5) 0.2498(3) 0.0454(18) Uani 1 1 d .
H2 H -0.1075 0.3030 0.2862 0.054 Uiso 1 1 calc R
C3 C -0.1566(4) 0.4023(5) 0.2443(4) 0.0505(19) Uani 1 1 d .
C4 C -0.1917(4) 0.4326(6) 0.1889(4) 0.054(2) Uani 1 1 d .
C5 C -0.2000(4) 0.3835(5) 0.1390(3) 0.0493(19) Uani 1 1 d .
H5 H -0.2221 0.4039 0.1025 0.059 Uiso 1 1 calc R
C6 C -0.1740(3) 0.3005(5) 0.1439(3) 0.0384(16) Uani 1 1 d .
C7 C -0.2459(6) 0.5496(7) 0.1382(5) 0.095(4) Uani 1 1 d .
H7A H -0.2613 0.6066 0.1458 0.143 Uiso 1 1 calc R
H7B H -0.2804 0.5123 0.1227 0.143 Uiso 1 1 calc R
H7C H -0.2178 0.5538 0.1090 0.143 Uiso 1 1 calc R
C8 C -0.1167(5) 0.4371(6) 0.3460(4) 0.065(2) Uani 1 1 d .
H8A H -0.1165 0.4844 0.3743 0.098 Uiso 1 1 calc R
H8B H -0.0746 0.4251 0.3396 0.098 Uiso 1 1 calc R
H8C H -0.1340 0.3861 0.3620 0.098 Uiso 1 1 calc R
C9 C -0.3186(3) 0.0842(5) -0.0040(3) 0.0472(19) Uani 1 1 d .
C10 C -0.3686(4) 0.1295(7) -0.0395(5) 0.079(3) Uani 1 1 d .
H10 H -0.3657 0.1877 -0.0504 0.095 Uiso 1 1 calc R
C11 C -0.4213(5) 0.0811(7) -0.0564(6) 0.097(4) Uani 1 1 d .
C12 C -0.4248(4) -0.0080(8) -0.0410(6) 0.095(4) Uani 1 1 d .
C13 C -0.3772(4) -0.0510(6) -0.0071(5) 0.064(2) Uani 1 1 d .
H13 H -0.3803 -0.1093 0.0035 0.077 Uiso 1 1 calc R
C14 C -0.3227(3) -0.0017(5) 0.0111(3) 0.0439(17) Uani 1 1 d .
C15 C -0.4693(8) 0.1977(11) -0.1119(11) 0.243(15) Uani 1 1 d .
H15A H -0.5105 0.2226 -0.1179 0.364 Uiso 1 1 calc R
H15B H -0.4532 0.1979 -0.1497 0.364 Uiso 1 1 calc R
H15C H -0.4422 0.2314 -0.0824 0.364 Uiso 1 1 calc R
C16 C -0.4874(6) -0.1319(9) -0.0446(10) 0.168(9) Uani 1 1 d .
H16A H -0.5273 -0.1533 -0.0640 0.251 Uiso 1 1 calc R
H16B H -0.4851 -0.1357 -0.0013 0.251 Uiso 1 1 calc R
H16C H -0.4546 -0.1666 -0.0570 0.251 Uiso 1 1 calc R
C17 C -0.1455(4) -0.0729(5) 0.2554(3) 0.0455(18) Uani 1 1 d .
C18 C -0.1275(4) -0.0885(6) 0.3178(4) 0.057(2) Uani 1 1 d .
H18 H -0.1026 -0.0493 0.3427 0.068 Uiso 1 1 calc R
C19 C -0.1478(5) -0.1626(7) 0.3395(4) 0.068(3) Uani 1 1 d .
C20 C -0.1850(5) -0.2212(6) 0.3015(4) 0.064(3) Uani 1 1 d .
C21 C -0.2030(4) -0.2073(5) 0.2412(4) 0.053(2) Uani 1 1 d .
H21 H -0.2276 -0.2469 0.2163 0.063 Uiso 1 1 calc R
C22 C -0.1819(3) -0.1287(5) 0.2191(3) 0.0436(18) Uani 1 1 d .
C23 C -0.0981(8) -0.1335(12) 0.4380(6) 0.146(7) Uani 1 1 d .
H23A H -0.0906 -0.1594 0.4777 0.219 Uiso 1 1 calc R
H23B H -0.1194 -0.0788 0.4400 0.219 Uiso 1 1 calc R
H23C H -0.0590 -0.1239 0.4239 0.219 Uiso 1 1 calc R
C24 C -0.2290(5) -0.3600(7) 0.2951(5) 0.077(3) Uani 1 1 d .
H24A H -0.2356 -0.4087 0.3204 0.116 Uiso 1 1 calc R
H24B H -0.2026 -0.3774 0.2663 0.116 Uiso 1 1 calc R
H24C H -0.2686 -0.3404 0.2737 0.116 Uiso 1 1 calc R
C25 C 0.0483(3) 0.0618(6) 0.1887(3) 0.048(2) Uani 1 1 d .
C26 C 0.0923(4) 0.0730(8) 0.2406(4) 0.078(3) Uani 1 1 d .
H26 H 0.0807 0.0845 0.2783 0.094 Uiso 1 1 calc R
C27 C 0.1520(4) 0.0663(9) 0.2331(4) 0.087(4) Uani 1 1 d .
C28 C 0.1698(4) 0.0448(9) 0.1762(4) 0.088(4) Uani 1 1 d .
C29 C 0.1269(3) 0.0312(7) 0.1261(4) 0.061(3) Uani 1 1 d .
H29 H 0.1383 0.0168 0.0888 0.073 Uiso 1 1 calc R
C30 C 0.0646(3) 0.0399(5) 0.1338(3) 0.0437(18) Uani 1 1 d .
C31 C 0.2520(5) 0.0151(15) 0.1197(5) 0.175(10) Uani 1 1 d .
H31A H 0.2935 -0.0087 0.1275 0.263 Uiso 1 1 calc R
H31B H 0.2517 0.0659 0.0944 0.263 Uiso 1 1 calc R
H31C H 0.2237 -0.0277 0.0994 0.263 Uiso 1 1 calc R
C32 C 0.1849(6) 0.0900(15) 0.3370(5) 0.180(10) Uani 1 1 d .
H32A H 0.2130 0.0577 0.3665 0.270 Uiso 1 1 calc R
H32B H 0.1427 0.0708 0.3376 0.270 Uiso 1 1 calc R
H32C H 0.1882 0.1510 0.3465 0.270 Uiso 1 1 calc R
C33 C -0.0818(4) -0.1705(5) -0.0126(3) 0.0460(18) Uani 1 1 d .
C34 C -0.0474(4) -0.2190(6) -0.0488(4) 0.065(3) Uani 1 1 d .
H34 H -0.0107 -0.1975 -0.0600 0.078 Uiso 1 1 calc R
C35 C -0.0698(6) -0.2988(7) -0.0669(5) 0.091(4) Uani 1 1 d .
C36 C -0.1252(6) -0.3327(7) -0.0462(6) 0.097(4) Uani 1 1 d .
C37 C -0.1569(5) -0.2872(6) -0.0104(5) 0.076(3) Uani 1 1 d .
H37 H -0.1919 -0.3101 0.0036 0.091 Uiso 1 1 calc R
C38 C -0.1353(3) -0.2036(5) 0.0052(4) 0.0472(19) Uani 1 1 d .
C39 C 0.0109(11) -0.3193(10) -0.1255(11) 0.222(13) Uani 1 1 d .
H39A H 0.0290 -0.3645 -0.1470 0.334 Uiso 1 1 calc R
H39B H 0.0415 -0.2987 -0.0925 0.334 Uiso 1 1 calc R
H39C H -0.0021 -0.2719 -0.1527 0.334 Uiso 1 1 calc R
C40 C -0.1929(10) -0.4532(10) -0.0448(10) 0.214(13) Uani 1 1 d .
H40A H -0.1900 -0.5156 -0.0466 0.321 Uiso 1 1 calc R
H40B H -0.2311 -0.4343 -0.0693 0.321 Uiso 1 1 calc R
H40C H -0.1927 -0.4354 -0.0035 0.321 Uiso 1 1 calc R
C41 C -0.1169(3) 0.2151(5) -0.0658(3) 0.0383(16) Uani 1 1 d .
C42 C -0.1317(4) 0.2835(6) -0.1064(4) 0.053(2) Uani 1 1 d .
H42 H -0.1649 0.3211 -0.1037 0.064 Uiso 1 1 calc R
C43 C -0.0955(4) 0.2925(6) -0.1497(4) 0.060(2) Uani 1 1 d .
C44 C -0.0449(4) 0.2344(7) -0.1535(4) 0.064(3) Uani 1 1 d .
C45 C -0.0296(4) 0.1707(6) -0.1133(4) 0.055(2) Uani 1 1 d .
H45 H 0.0046 0.1344 -0.1151 0.066 Uiso 1 1 calc R
C46 C -0.0672(3) 0.1609(5) -0.0684(3) 0.0408(17) Uani 1 1 d .
C47 C -0.1511(7) 0.4147(10) -0.1916(6) 0.142(7) Uani 1 1 d .
H47A H -0.1455 0.4632 -0.2175 0.213 Uiso 1 1 calc R
H47B H -0.1508 0.4351 -0.1508 0.213 Uiso 1 1 calc R
H47C H -0.1904 0.3868 -0.2059 0.213 Uiso 1 1 calc R
C48 C 0.0347(8) 0.1913(11) -0.2087(8) 0.171(9) Uani 1 1 d .
H48A H 0.0504 0.2036 -0.2458 0.257 Uiso 1 1 calc R
H48B H 0.0185 0.1330 -0.2099 0.257 Uiso 1 1 calc R
H48C H 0.0681 0.1970 -0.1750 0.257 Uiso 1 1 calc R
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N12 Zn1 N12 180 3 .
N12 Zn1 N18 88.2(2) 3 .
N12 Zn1 N18 91.8(2) . .
N12 Zn1 N18 91.8(2) 3 3
N12 Zn1 N18 88.2(2) . 3
N18 Zn1 N18 180 . 3
N12 Zn1 N15 91.4(2) 3 3
N12 Zn1 N15 88.6(2) . 3
N18 Zn1 N15 88.0(2) . 3
N18 Zn1 N15 92.0(2) 3 3
N12 Zn1 N15 88.6(2) 3 .
N12 Zn1 N15 91.4(2) . .
N18 Zn1 N15 92.0(2) . .
N18 Zn1 N15 88.0(2) 3 .
N15 Zn1 N15 180 3 .
N14 Zn2 N11 90.1(2) . .
N14 Zn2 N2 179.0(2) . .
N11 Zn2 N2 89.3(2) . .
N14 Zn2 N17 91.2(2) . .
N11 Zn2 N17 90.8(2) . .
N2 Zn2 N17 89.5(2) . .
N14 Zn2 N5 90.5(2) . .
N11 Zn2 N5 178.5(2) . .
N2 Zn2 N5 90.1(2) . .
N17 Zn2 N5 90.6(2) . .
N14 Zn2 N8 90.1(2) . .
N11 Zn2 N8 91.1(2) . .
N2 Zn2 N8 89.1(2) . .
N17 Zn2 N8 177.7(2) . .
N5 Zn2 N8 87.5(2) . .
N10 Zn3 N9 97.8(2) . .
N10 Zn3 N3 98.5(2) . .
N9 Zn3 N3 102.6(2) . .
N10 Zn3 Cl3 119.57(18) . .
N9 Zn3 Cl3 115.45(18) . .
N3 Zn3 Cl3 119.22(19) . .
N16 Zn4 N1 97.7(2) . .
N16 Zn4 N4 98.8(2) . .
N1 Zn4 N4 101.1(2) . .
N16 Zn4 Cl1 118.59(18) . .
N1 Zn4 Cl1 117.80(19) . .
N4 Zn4 Cl1 118.90(18) . .
N7 Zn5 N13 98.8(2) . .
N7 Zn5 N6 103.2(2) . .
N13 Zn5 N6 98.2(2) . .
N7 Zn5 Cl2 117.94(19) . .
N13 Zn5 Cl2 119.53(19) . .
N6 Zn5 Cl2 115.77(18) . .
N2 N1 C6 107.9(6) . .
N2 N1 Zn4 120.1(5) . .
C6 N1 Zn4 131.9(5) . .
N3 N2 N1 109.6(5) . .
N3 N2 Zn2 126.8(4) . .
N1 N2 Zn2 123.5(4) . .
N2 N3 C1 107.8(5) . .
N2 N3 Zn3 117.0(4) . .
C1 N3 Zn3 135.2(5) . .
N5 N4 C9 106.8(6) . .
N5 N4 Zn4 119.2(4) . .
C9 N4 Zn4 134.0(5) . .
N4 N5 N6 110.7(5) . .
N4 N5 Zn2 124.0(4) . .
N6 N5 Zn2 124.9(4) . .
N5 N6 C14 107.4(6) . .
N5 N6 Zn5 118.4(4) . .
C14 N6 Zn5 134.2(5) . .
N8 N7 C22 106.8(6) . .
N8 N7 Zn5 116.8(4) . .
C22 N7 Zn5 136.4(5) . .
N7 N8 N9 109.9(5) . .
N7 N8 Zn2 125.4(4) . .
N9 N8 Zn2 123.4(4) . .
N8 N9 C17 108.0(6) . .
N8 N9 Zn3 118.9(4) . .
C17 N9 Zn3 133.0(5) . .
N11 N10 C25 106.5(5) . .
N11 N10 Zn3 119.7(4) . .
C25 N10 Zn3 133.7(5) . .
N12 N11 N10 110.9(5) . .
N12 N11 Zn2 125.1(4) . .
N10 N11 Zn2 123.9(4) . .
N11 N12 C30 107.0(5) . .
N11 N12 Zn1 124.0(4) . .
C30 N12 Zn1 129.0(4) . .
N14 N13 C38 107.5(5) . .
N14 N13 Zn5 118.6(4) . .
C38 N13 Zn5 133.9(5) . .
N13 N14 N15 110.5(5) . .
N13 N14 Zn2 125.2(4) . .
N15 N14 Zn2 124.3(4) . .
N14 N15 C33 106.7(6) . .
N14 N15 Zn1 124.4(4) . .
C33 N15 Zn1 128.9(5) . .
N17 N16 C41 107.8(5) . .
N17 N16 Zn4 118.0(4) . .
C41 N16 Zn4 134.2(5) . .
N16 N17 N18 109.9(5) . .
N16 N17 Zn2 125.6(4) . .
N18 N17 Zn2 124.5(4) . .
N17 N18 C46 107.5(5) . .
N17 N18 Zn1 124.0(4) . .
C46 N18 Zn1 128.5(4) . .
C4 O1 C7 115.2(7) . .
C3 O2 C8 117.4(7) . .
C11 O3 C15 116.9(10) . .
C12 O4 C16 115.9(9) . .
C19 O5 C23 116.1(9) . .
C20 O6 C24 117.4(8) . .
C28 O7 C31 115.7(7) . .
C27 O8 C32 115.0(8) . .
C35 O9 C39 114.8(8) . .
C36 O10 C40 114.0(9) . .
C43 O11 C47 116.7(7) . .
C44 O12 C48 114.2(7) . .
N3 C1 C6 107.9(6) . .
N3 C1 C2 131.3(7) . .
C6 C1 C2 120.8(7) . .
C3 C2 C1 115.8(7) . .
C2 C3 O2 123.8(7) . .
C2 C3 C4 122.4(7) . .
O2 C3 C4 113.7(7) . .
C5 C4 O1 125.5(8) . .
C5 C4 C3 121.5(8) . .
O1 C4 C3 112.9(7) . .
C4 C5 C6 116.9(7) . .
N1 C6 C1 106.8(6) . .
N1 C6 C5 130.7(7) . .
C1 C6 C5 122.5(7) . .
N4 C9 C14 108.2(7) . .
N4 C9 C10 129.3(8) . .
C14 C9 C10 122.5(7) . .
C11 C10 C9 114.8(9) . .
O3 C11 C10 123.3(10) . .
O3 C11 C12 114.5(9) . .
C10 C11 C12 122.1(9) . .
O4 C12 C13 123.5(10) . .
O4 C12 C11 113.5(9) . .
C13 C12 C11 123.0(9) . .
C12 C13 C14 115.5(9) . .
N6 C14 C9 106.9(6) . .
N6 C14 C13 131.1(8) . .
C9 C14 C13 122.0(7) . .
N9 C17 C22 107.4(7) . .
N9 C17 C18 130.4(8) . .
C22 C17 C18 122.2(7) . .
C19 C18 C17 116.6(9) . .
C18 C19 O5 125.3(10) . .
C18 C19 C20 121.2(8) . .
O5 C19 C20 113.5(9) . .
C21 C20 O6 122.9(10) . .
C21 C20 C19 123.2(8) . .
O6 C20 C19 113.9(8) . .
C20 C21 C22 115.0(8) . .
C17 C22 N7 108.0(7) . .
C17 C22 C21 121.8(7) . .
N7 C22 C21 130.1(8) . .
N10 C25 C30 107.8(6) . .
N10 C25 C26 129.6(7) . .
C30 C25 C26 122.5(7) . .
C27 C26 C25 115.9(8) . .
C26 C27 O8 124.5(8) . .
C26 C27 C28 122.2(8) . .
O8 C27 C28 113.2(8) . .
O7 C28 C29 123.9(8) . .
O7 C28 C27 114.3(7) . .
C29 C28 C27 121.7(8) . .
C28 C29 C30 115.9(7) . .
N12 C30 C25 107.7(6) . .
N12 C30 C29 130.7(7) . .
C25 C30 C29 121.6(7) . .
N15 C33 C38 108.3(6) . .
N15 C33 C34 130.6(7) . .
C38 C33 C34 121.2(7) . .
C35 C34 C33 117.2(8) . .
O9 C35 C34 125.8(9) . .
O9 C35 C36 113.8(9) . .
C34 C35 C36 120.3(8) . .
C37 C36 O10 125.7(9) . .
C37 C36 C35 122.3(9) . .
O10 C36 C35 112.1(9) . .
C36 C37 C38 116.7(8) . .
N13 C38 C33 107.0(7) . .
N13 C38 C37 130.8(7) . .
C33 C38 C37 122.2(7) . .
N16 C41 C46 106.7(6) . .
N16 C41 C42 131.0(6) . .
C46 C41 C42 122.3(6) . .
C43 C42 C41 116.4(7) . .
O11 C43 C42 125.4(7) . .
O11 C43 C44 113.3(7) . .
C42 C43 C44 121.3(7) . .
C45 C44 O12 125.0(7) . .
C45 C44 C43 122.1(7) . .
O12 C44 C43 112.9(7) . .
C44 C45 C46 116.8(7) . .
N18 C46 C41 108.1(6) . .
N18 C46 C45 130.9(7) . .
C41 C46 C45 121.0(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N12 2.139(5) 3
Zn1 N12 2.139(5) .
Zn1 N18 2.139(6) .
Zn1 N18 2.139(6) 3
Zn1 N15 2.150(6) 3
Zn1 N15 2.150(6) .
Zn2 N14 2.157(6) .
Zn2 N11 2.160(5) .
Zn2 N2 2.172(6) .
Zn2 N17 2.177(5) .
Zn2 N5 2.197(6) .
Zn2 N8 2.232(6) .
Zn3 N10 2.004(5) .
Zn3 N9 2.005(6) .
Zn3 N3 2.011(6) .
Zn3 Cl3 2.154(2) .
Zn4 N16 2.002(5) .
Zn4 N1 2.006(6) .
Zn4 N4 2.014(6) .
Zn4 Cl1 2.169(2) .
Zn5 N7 1.997(6) .
Zn5 N13 2.004(6) .
Zn5 N6 2.012(6) .
Zn5 Cl2 2.169(2) .
N1 N2 1.339(8) .
N1 C6 1.356(9) .
N2 N3 1.334(8) .
N3 C1 1.348(9) .
N4 N5 1.328(8) .
N4 C9 1.340(9) .
N5 N6 1.332(8) .
N6 C14 1.343(9) .
N7 N8 1.333(8) .
N7 C22 1.375(9) .
N8 N9 1.339(8) .
N9 C17 1.356(9) .
N10 N11 1.351(8) .
N10 C25 1.365(9) .
N11 N12 1.335(7) .
N12 C30 1.364(9) .
N13 N14 1.343(8) .
N13 C38 1.352(9) .
N14 N15 1.345(7) .
N15 C33 1.349(10) .
N16 N17 1.339(8) .
N16 C41 1.371(8) .
N17 N18 1.345(7) .
N18 C46 1.357(9) .
O1 C4 1.362(10) .
O1 C7 1.430(12) .
O2 C3 1.363(9) .
O2 C8 1.420(10) .
O3 C11 1.338(11) .
O3 C15 1.414(16) .
O4 C12 1.348(11) .
O4 C16 1.425(15) .
O5 C19 1.366(11) .
O5 C23 1.407(17) .
O6 C20 1.371(10) .
O6 C24 1.380(12) .
O7 C28 1.363(10) .
O7 C31 1.472(12) .
O8 C27 1.352(10) .
O8 C32 1.450(13) .
O9 C35 1.341(11) .
O9 C39 1.486(14) .
O10 C36 1.371(12) .
O10 C40 1.472(15) .
O11 C43 1.351(9) .
O11 C47 1.426(11) .
O12 C44 1.381(9) .
O12 C48 1.459(13) .
C1 C6 1.380(10) .
C1 C2 1.435(10) .
C2 C3 1.359(11) .
C3 C4 1.436(12) .
C4 C5 1.345(11) .
C5 C6 1.403(11) .
C9 C14 1.379(11) .
C9 C10 1.431(11) .
C10 C11 1.377(13) .
C11 C12 1.428(15) .
C12 C13 1.362(13) .
C13 C14 1.421(11) .
C17 C22 1.358(11) .
C17 C18 1.417(11) .
C18 C19 1.349(13) .
C19 C20 1.414(14) .
C20 C21 1.368(12) .
C21 C22 1.420(11) .
C25 C30 1.380(10) .
C25 C26 1.401(11) .
C26 C27 1.347(12) .
C27 C28 1.434(12) .
C28 C29 1.364(11) .
C29 C30 1.406(10) .
C33 C38 1.392(10) .
C33 C34 1.408(11) .
C34 C35 1.367(13) .
C35 C36 1.462(13) .
C36 C37 1.341(13) .
C37 C38 1.404(12) .
C41 C46 1.381(10) .
C41 C42 1.402(10) .
C42 C43 1.355(10) .
C43 C44 1.439(11) .
C44 C45 1.345(11) .
C45 C46 1.407(10) .
