#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:28:59 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179972 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/66/7026628.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_7026628
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 Fe3 N36 O24 Zn6'
_chemical_formula_sum            'C96 H96 Cl6 Fe3 N36 O24 Zn6'
_chemical_formula_weight         2910.72
_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                 110.43(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.847(4)
_cell_length_b                   15.759(3)
_cell_length_c                   28.428(6)
_cell_measurement_reflns_used    45149
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      24.02
_cell_measurement_theta_min      1.69
_cell_volume                     8332(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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1171
_diffrn_reflns_av_sigmaI/netI    0.1511
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            45149
_diffrn_reflns_theta_full        24.02
_diffrn_reflns_theta_max         24.02
_diffrn_reflns_theta_min         1.69
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'STOE IPDS'
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.462
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.077
_refine_diff_density_max         2.362
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     774
_refine_ls_number_reflns         13026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1603
_refine_ls_R_factor_gt           0.0901
_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)+(0.1533P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2656
_refine_ls_wR_factor_ref         0.2949
_reflns_number_gt                6319
_reflns_number_total             13026
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00556h.txt
_cod_data_source_block           bis721b
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7026628
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
Fe1 Fe 0.5000 0.0000 0.0000 0.0252(5) Uani 1 2 d S
Fe2 Fe 0.37835(7) 0.04266(9) 0.07068(5) 0.0226(4) Uani 1 1 d .
Zn1 Zn 0.37123(7) -0.13732(9) 0.14379(6) 0.0422(4) Uani 1 1 d .
Zn2 Zn 0.44635(8) 0.21882(9) 0.15008(6) 0.0438(4) Uani 1 1 d .
Zn3 Zn 0.20439(7) 0.08607(9) -0.01500(5) 0.0359(4) Uani 1 1 d .
Cl1 Cl 0.3648(3) -0.2502(3) 0.18345(19) 0.0903(14) Uani 1 1 d .
Cl2 Cl 0.4743(2) 0.3328(3) 0.19402(17) 0.0766(12) Uani 1 1 d .
Cl3 Cl 0.09847(17) 0.1072(3) -0.07015(14) 0.0622(10) Uani 1 1 d .
N1 N 0.2790(5) -0.1000(6) 0.0901(3) 0.034(2) Uani 1 1 d .
N2 N 0.2792(5) -0.0285(6) 0.0645(4) 0.034(2) Uani 1 1 d .
N3 N 0.2136(5) -0.0127(6) 0.0304(4) 0.033(2) Uani 1 1 d .
N4 N 0.4352(5) 0.1085(6) 0.1824(4) 0.041(2) Uani 1 1 d .
N5 N 0.4081(5) 0.0394(6) 0.1528(4) 0.038(2) Uani 1 1 d .
N6 N 0.4008(5) -0.0247(6) 0.1799(4) 0.034(2) Uani 1 1 d .
N7 N 0.3446(5) 0.2258(6) 0.0969(4) 0.038(2) Uani 1 1 d .
N8 N 0.3182(5) 0.1599(6) 0.0670(4) 0.038(2) Uani 1 1 d .
N9 N 0.2522(5) 0.1774(6) 0.0353(3) 0.035(2) Uani 1 1 d .
N10 N 0.4357(5) -0.1391(6) 0.1014(4) 0.037(2) Uani 1 1 d .
N11 N 0.4362(4) -0.0715(6) 0.0726(3) 0.030(2) Uani 1 1 d .
N12 N 0.4805(5) -0.0852(6) 0.0471(3) 0.032(2) Uani 1 1 d .
N13 N 0.4989(5) 0.1802(6) 0.1057(4) 0.037(2) Uani 1 1 d .
N14 N 0.4740(5) 0.1131(6) 0.0751(3) 0.033(2) Uani 1 1 d .
N15 N 0.5165(4) 0.0968(5) 0.0494(3) 0.028(2) Uani 1 1 d .
N16 N 0.2832(5) 0.0583(6) -0.0417(3) 0.034(2) Uani 1 1 d .
N17 N 0.3503(5) 0.0429(6) -0.0093(3) 0.031(2) Uani 1 1 d .
N18 N 0.3955(4) 0.0270(5) -0.0339(3) 0.028(2) Uani 1 1 d .
O1 O 0.0772(4) -0.2966(5) 0.0592(4) 0.059(3) Uani 1 1 d .
O2 O 0.0010(4) -0.1958(5) -0.0068(4) 0.052(2) Uani 1 1 d .
O3 O 0.4993(8) 0.1228(7) 0.3633(4) 0.090(4) Uani 1 1 d .
O4 O 0.4523(7) -0.0262(7) 0.3608(4) 0.082(4) Uani 1 1 d .
O5 O 0.1216(5) 0.4432(6) 0.0251(4) 0.066(3) Uani 1 1 d .
O6 O 0.2292(6) 0.4977(7) 0.0960(5) 0.096(4) Uani 1 1 d .
O7 O 0.6234(7) -0.3438(6) 0.0554(5) 0.089(4) Uani 1 1 d .
O8 O 0.5680(8) -0.4042(7) 0.1173(6) 0.109(5) Uani 1 1 d .
O9 O 0.7145(5) 0.3453(6) 0.1248(4) 0.077(4) Uani 1 1 d .
O10 O 0.7353(5) 0.2520(7) 0.0593(4) 0.082(4) Uani 1 1 d .
O11 O 0.2039(5) 0.0622(9) -0.2242(3) 0.095(4) Uani 1 1 d .
O12 O 0.3319(5) 0.0325(9) -0.2172(3) 0.083(4) Uani 1 1 d .
C1 C 0.2100(6) -0.1323(7) 0.0700(5) 0.035(3) Uani 1 1 d .
C2 C 0.1827(6) -0.2078(8) 0.0816(5) 0.042(3) Uani 1 1 d .
H2 H 0.2110 -0.2445 0.1069 0.050 Uiso 1 1 calc R
C3 C 0.1134(6) -0.2253(8) 0.0545(5) 0.046(3) Uani 1 1 d .
C4 C 0.0697(6) -0.1672(8) 0.0168(5) 0.038(3) Uani 1 1 d .
C5 C 0.0972(6) -0.0945(7) 0.0063(5) 0.037(3) Uani 1 1 d .
H5 H 0.0691 -0.0567 -0.0184 0.055 Uiso 1 1 calc R
C6 C 0.1697(6) -0.0777(7) 0.0341(4) 0.032(3) Uani 1 1 d .
C7 C 0.1207(8) -0.3610(10) 0.0898(8) 0.096(7) Uani 1 1 d .
H7A H 0.0916 -0.4110 0.0887 0.144 Uiso 1 1 calc R
H7B H 0.1409 -0.3408 0.1242 0.144 Uiso 1 1 calc R
H7C H 0.1593 -0.3752 0.0777 0.144 Uiso 1 1 calc R
C8 C -0.0449(7) -0.1426(10) -0.0448(5) 0.062(4) Uani 1 1 d .
H8A H -0.0913 -0.1698 -0.0598 0.092 Uiso 1 1 calc R
H8B H -0.0237 -0.1328 -0.0703 0.092 Uiso 1 1 calc R
H8C H -0.0510 -0.0888 -0.0302 0.092 Uiso 1 1 calc R
C9 C 0.4440(6) 0.0853(8) 0.2293(4) 0.039(3) Uani 1 1 d .
C10 C 0.4713(8) 0.1300(9) 0.2727(5) 0.056(4) Uani 1 1 d .
H10 H 0.4869 0.1864 0.2730 0.067 Uiso 1 1 calc R
C11 C 0.4751(9) 0.0883(10) 0.3168(5) 0.064(4) Uani 1 1 d .
C12 C 0.4489(8) 0.0027(9) 0.3151(5) 0.057(4) Uani 1 1 d .
C13 C 0.4237(7) -0.0399(9) 0.2714(5) 0.050(3) Uani 1 1 d .
H13 H 0.4072 -0.0960 0.2702 0.060 Uiso 1 1 calc R
C14 C 0.4229(6) 0.0008(8) 0.2285(5) 0.040(3) Uani 1 1 d .
C15 C 0.5235(15) 0.2089(12) 0.3675(7) 0.126(9) Uani 1 1 d .
H15A H 0.5425 0.2251 0.4026 0.189 Uiso 1 1 calc R
H15B H 0.4835 0.2457 0.3497 0.189 Uiso 1 1 calc R
H15C H 0.5609 0.2144 0.3530 0.189 Uiso 1 1 calc R
C16 C 0.4178(13) -0.1077(12) 0.3608(7) 0.104(7) Uani 1 1 d .
H16A H 0.4126 -0.1167 0.3931 0.156 Uiso 1 1 calc R
H16B H 0.4470 -0.1527 0.3546 0.156 Uiso 1 1 calc R
H16C H 0.3707 -0.1082 0.3346 0.156 Uiso 1 1 calc R
C17 C 0.2943(6) 0.2873(7) 0.0839(5) 0.039(3) Uani 1 1 d .
C18 C 0.2956(7) 0.3695(8) 0.1034(5) 0.052(4) Uani 1 1 d .
H18 H 0.3356 0.3900 0.1299 0.062 Uiso 1 1 calc R
C19 C 0.2374(8) 0.4167(9) 0.0823(6) 0.063(4) Uani 1 1 d .
C20 C 0.1756(6) 0.3846(8) 0.0426(5) 0.048(3) Uani 1 1 d .
C21 C 0.1746(6) 0.3054(7) 0.0231(5) 0.039(3) Uani 1 1 d .
H21 H 0.1348 0.2850 -0.0036 0.047 Uiso 1 1 calc R
C22 C 0.2355(6) 0.2569(7) 0.0450(4) 0.034(3) Uani 1 1 d .
C23 C 0.2898(12) 0.5313(13) 0.1364(11) 0.187(16) Uani 1 1 d .
H23D H 0.2924 0.5922 0.1324 0.281 Uiso 1 1 calc R
H23E H 0.3337 0.5051 0.1358 0.281 Uiso 1 1 calc R
H23F H 0.2840 0.5192 0.1683 0.281 Uiso 1 1 calc R
C24 C 0.0632(8) 0.4176(10) -0.0180(7) 0.084(6) Uani 1 1 d .
H24A H 0.0279 0.4627 -0.0280 0.126 Uiso 1 1 calc R
H24B H 0.0413 0.3670 -0.0102 0.126 Uiso 1 1 calc R
H24C H 0.0807 0.4054 -0.0451 0.126 Uiso 1 1 calc R
C25 C 0.4799(6) -0.1987(7) 0.0935(4) 0.035(3) Uani 1 1 d .
C26 C 0.4962(8) -0.2789(9) 0.1133(6) 0.060(4) Uani 1 1 d .
H26 H 0.4739 -0.3014 0.1348 0.071 Uiso 1 1 calc R
C27 C 0.5452(9) -0.3243(9) 0.1010(6) 0.066(4) Uani 1 1 d .
C28 C 0.5752(8) -0.2908(9) 0.0654(6) 0.060(4) Uani 1 1 d .
C29 C 0.5566(7) -0.2117(8) 0.0446(5) 0.046(3) Uani 1 1 d .
H29 H 0.5755 -0.1897 0.0211 0.055 Uiso 1 1 calc R
H45 H 0.4220 0.0092 -0.1243 0.055 Uiso 1 1 d R
C30 C 0.5084(6) -0.1659(7) 0.0602(4) 0.034(3) Uani 1 1 d .
C31 C 0.5392(17) -0.4402(15) 0.1529(12) 0.192(17) Uani 1 1 d .
H31A H 0.5278 -0.4996 0.1449 0.288 Uiso 1 1 calc R
H31B H 0.4959 -0.4099 0.1512 0.288 Uiso 1 1 calc R
H31C H 0.5745 -0.4355 0.1864 0.288 Uiso 1 1 calc R
C32 C 0.6605(13) -0.3112(12) 0.0237(10) 0.140(11) Uani 1 1 d .
H32A H 0.6956 -0.3524 0.0216 0.210 Uiso 1 1 calc R
H32B H 0.6847 -0.2587 0.0377 0.210 Uiso 1 1 calc R
H32C H 0.6260 -0.3005 -0.0097 0.210 Uiso 1 1 calc R
C33 C 0.5594(6) 0.2070(7) 0.0983(4) 0.035(3) Uani 1 1 d .
C34 C 0.6063(7) 0.2744(8) 0.1217(5) 0.047(3) Uani 1 1 d .
H34 H 0.5982 0.3090 0.1461 0.057 Uiso 1 1 calc R
C35 C 0.6632(7) 0.2858(8) 0.1069(5) 0.051(4) Uani 1 1 d .
C36 C 0.6757(7) 0.2314(9) 0.0698(5) 0.051(4) Uani 1 1 d .
C37 C 0.6301(6) 0.1677(8) 0.0482(5) 0.040(3) Uani 1 1 d .
H37 H 0.6379 0.1330 0.0237 0.048 Uiso 1 1 calc R
C38 C 0.5713(6) 0.1548(7) 0.0631(4) 0.031(3) Uani 1 1 d .
C39 C 0.7078(9) 0.3979(13) 0.1650(8) 0.112(8) Uani 1 1 d .
H39A H 0.7500 0.4336 0.1784 0.167 Uiso 1 1 calc R
H39B H 0.7036 0.3619 0.1915 0.167 Uiso 1 1 calc R
H39C H 0.6653 0.4333 0.1520 0.167 Uiso 1 1 calc R
C40 C 0.7470(10) 0.2046(14) 0.0197(9) 0.132(10) Uani 1 1 d .
H40A H 0.7909 0.2240 0.0154 0.198 Uiso 1 1 calc R
H40B H 0.7068 0.2130 -0.0113 0.198 Uiso 1 1 calc R
H40C H 0.7513 0.1447 0.0283 0.198 Uiso 1 1 calc R
C41 C 0.2857(6) 0.0531(8) -0.0893(4) 0.040(3) Uani 1 1 d .
C42 C 0.2307(7) 0.0627(9) -0.1351(5) 0.054(4) Uani 1 1 d .
H42 H 0.1830 0.0740 -0.1376 0.064 Uiso 1 1 calc R
C43 C 0.2507(7) 0.0544(11) -0.1762(5) 0.064(4) Uani 1 1 d .
C44 C 0.3224(7) 0.0370(10) -0.1725(5) 0.057(4) Uani 1 1 d .
C45 C 0.3749(6) 0.0246(9) -0.1269(5) 0.046(3) Uani 1 1 d .
C46 C 0.3557(6) 0.0342(7) -0.0841(4) 0.034(3) Uani 1 1 d .
C47 C 0.1304(8) 0.0758(17) -0.2299(6) 0.120(9) Uani 1 1 d .
H47A H 0.1276 0.1170 -0.2053 0.179 Uiso 1 1 calc R
H47B H 0.1092 0.0226 -0.2248 0.179 Uiso 1 1 calc R
H47C H 0.1045 0.0969 -0.2634 0.179 Uiso 1 1 calc R
C48 C 0.4042(9) 0.0209(17) -0.2152(6) 0.119(9) Uani 1 1 d .
H48A H 0.4049 0.0156 -0.2491 0.179 Uiso 1 1 calc R
H48B H 0.4238 -0.0302 -0.1964 0.179 Uiso 1 1 calc R
H48C H 0.4330 0.0693 -0.1989 0.179 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'
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'
Fe Fe 0.3463 0.8444 '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'
O O 0.0106 0.0060 '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'
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
N18 Fe1 N18 180 . 3_655
N18 Fe1 N15 86.4(3) . 3_655
N18 Fe1 N15 93.6(3) 3_655 3_655
N18 Fe1 N15 93.6(3) . .
N18 Fe1 N15 86.4(3) 3_655 .
N15 Fe1 N15 180 3_655 .
N18 Fe1 N12 93.1(3) . .
N18 Fe1 N12 86.9(3) 3_655 .
N15 Fe1 N12 86.4(3) 3_655 .
N15 Fe1 N12 93.6(3) . .
N18 Fe1 N12 86.9(3) . 3_655
N18 Fe1 N12 93.1(3) 3_655 3_655
N15 Fe1 N12 93.6(3) 3_655 3_655
N15 Fe1 N12 86.4(3) . 3_655
N12 Fe1 N12 180 . 3_655
N11 Fe2 N17 88.1(3) . .
N11 Fe2 N14 88.7(3) . .
N17 Fe2 N14 87.6(3) . .
N11 Fe2 N8 178.8(4) . .
N17 Fe2 N8 90.7(4) . .
N14 Fe2 N8 91.3(3) . .
N11 Fe2 N5 90.6(4) . .
N17 Fe2 N5 178.7(4) . .
N14 Fe2 N5 92.6(3) . .
N8 Fe2 N5 90.6(4) . .
N11 Fe2 N2 91.8(3) . .
N17 Fe2 N2 91.3(3) . .
N14 Fe2 N2 178.8(4) . .
N8 Fe2 N2 88.2(3) . .
N5 Fe2 N2 88.5(3) . .
N1 Zn1 N6 98.8(4) . .
N1 Zn1 N10 98.5(4) . .
N6 Zn1 N10 100.3(4) . .
N1 Zn1 Cl1 115.9(3) . .
N6 Zn1 Cl1 121.5(3) . .
N10 Zn1 Cl1 117.7(3) . .
N13 Zn2 N4 101.0(4) . .
N13 Zn2 N7 98.4(4) . .
N4 Zn2 N7 98.3(4) . .
N13 Zn2 Cl2 122.5(3) . .
N4 Zn2 Cl2 120.3(3) . .
N7 Zn2 Cl2 111.7(3) . .
N3 Zn3 N16 99.6(4) . .
N3 Zn3 N9 100.6(4) . .
N16 Zn3 N9 100.8(4) . .
N3 Zn3 Cl3 115.9(3) . .
N16 Zn3 Cl3 116.6(3) . .
N9 Zn3 Cl3 120.1(3) . .
N2 N1 C1 106.0(9) . .
N2 N1 Zn1 118.7(7) . .
C1 N1 Zn1 135.2(8) . .
N1 N2 N3 111.1(8) . .
N1 N2 Fe2 123.5(7) . .
N3 N2 Fe2 124.8(7) . .
N2 N3 C6 106.7(9) . .
N2 N3 Zn3 117.3(6) . .
C6 N3 Zn3 135.7(8) . .
C9 N4 N5 106.4(9) . .
C9 N4 Zn2 134.0(8) . .
N5 N4 Zn2 119.4(7) . .
N6 N5 N4 110.8(9) . .
N6 N5 Fe2 126.7(7) . .
N4 N5 Fe2 122.5(7) . .
N5 N6 C14 107.9(9) . .
N5 N6 Zn1 116.7(7) . .
C14 N6 Zn1 135.0(8) . .
N8 N7 C17 107.4(9) . .
N8 N7 Zn2 119.6(7) . .
C17 N7 Zn2 133.0(8) . .
N7 N8 N9 110.1(8) . .
N7 N8 Fe2 123.0(7) . .
N9 N8 Fe2 126.9(7) . .
N8 N9 C22 108.0(9) . .
N8 N9 Zn3 115.9(7) . .
C22 N9 Zn3 136.0(8) . .
N11 N10 C25 107.7(8) . .
N11 N10 Zn1 119.2(7) . .
C25 N10 Zn1 133.0(8) . .
N12 N11 N10 110.4(8) . .
N12 N11 Fe2 125.0(7) . .
N10 N11 Fe2 124.5(6) . .
N11 N12 C30 106.2(8) . .
N11 N12 Fe1 124.4(7) . .
C30 N12 Fe1 129.4(7) . .
N14 N13 C33 106.8(8) . .
N14 N13 Zn2 119.6(7) . .
C33 N13 Zn2 133.6(8) . .
N15 N14 N13 110.4(8) . .
N15 N14 Fe2 125.8(7) . .
N13 N14 Fe2 123.8(7) . .
N14 N15 C38 108.0(8) . .
N14 N15 Fe1 123.5(6) . .
C38 N15 Fe1 128.5(7) . .
N17 N16 C41 107.2(8) . .
N17 N16 Zn3 119.6(7) . .
C41 N16 Zn3 133.2(7) . .
N18 N17 N16 111.0(8) . .
N18 N17 Fe2 125.4(7) . .
N16 N17 Fe2 123.6(6) . .
N17 N18 C46 106.3(8) . .
N17 N18 Fe1 124.0(7) . .
C46 N18 Fe1 129.7(7) . .
C3 O1 C7 114.9(10) . .
C4 O2 C8 116.3(10) . .
C11 O3 C15 117.2(12) . .
C12 O4 C16 115.5(12) . .
C20 O5 C24 114.9(10) . .
C19 O6 C23 115.0(12) . .
C28 O7 C32 117.2(11) . .
C27 O8 C31 115.8(12) . .
C35 O9 C39 115.5(10) . .
C36 O10 C40 116.1(10) . .
C43 O11 C47 116.0(11) . .
C44 O12 C48 116.0(11) . .
C6 C1 N1 108.3(9) . .
C6 C1 C2 122.9(11) . .
N1 C1 C2 128.8(11) . .
C3 C2 C1 116.1(12) . .
C2 C3 O1 125.3(12) . .
C2 C3 C4 121.5(11) . .
O1 C3 C4 113.3(10) . .
C5 C4 O2 125.7(11) . .
C5 C4 C3 121.3(11) . .
O2 C4 C3 113.0(10) . .
C4 C5 C6 116.8(11) . .
C1 C6 N3 107.8(10) . .
C1 C6 C5 121.4(10) . .
N3 C6 C5 130.7(11) . .
N4 C9 C10 129.6(12) . .
N4 C9 C14 108.1(10) . .
C10 C9 C14 122.3(12) . .
C9 C10 C11 116.8(13) . .
O3 C11 C10 125.4(14) . .
O3 C11 C12 114.2(12) . .
C10 C11 C12 120.4(13) . .
O4 C12 C13 126.6(13) . .
O4 C12 C11 112.6(12) . .
C13 C12 C11 120.8(13) . .
C12 C13 C14 118.2(13) . .
N6 C14 C9 106.8(11) . .
N6 C14 C13 131.7(12) . .
C9 C14 C13 121.4(12) . .
N7 C17 C22 107.9(10) . .
N7 C17 C18 130.3(11) . .
C22 C17 C18 121.8(11) . .
C19 C18 C17 116.5(12) . .
C18 C19 O6 124.6(13) . .
C18 C19 C20 121.8(12) . .
O6 C19 C20 113.6(12) . .
C21 C20 O5 124.8(11) . .
C21 C20 C19 122.0(12) . .
O5 C20 C19 113.1(11) . .
C20 C21 C22 115.9(11) . .
N9 C22 C17 106.6(10) . .
N9 C22 C21 131.4(11) . .
C17 C22 C21 122.0(11) . .
N10 C25 C30 107.5(10) . .
N10 C25 C26 130.0(11) . .
C30 C25 C26 122.5(10) . .
C27 C26 C25 118.0(12) . .
C26 C27 O8 126.0(13) . .
C26 C27 C28 120.0(13) . .
O8 C27 C28 114.0(12) . .
C29 C28 O7 124.4(12) . .
C29 C28 C27 121.3(12) . .
O7 C28 C27 114.3(12) . .
C28 C29 C30 116.5(11) . .
C25 C30 N12 108.1(9) . .
C25 C30 C29 121.6(11) . .
N12 C30 C29 130.3(11) . .
N13 C33 C38 108.1(9) . .
N13 C33 C34 129.3(10) . .
C38 C33 C34 122.6(10) . .
C35 C34 C33 116.0(11) . .
O9 C35 C34 125.4(11) . .
O9 C35 C36 113.0(10) . .
C34 C35 C36 121.6(11) . .
C37 C36 O10 125.3(11) . .
C37 C36 C35 121.0(11) . .
O10 C36 C35 113.7(10) . .
C36 C37 C38 118.2(11) . .
N15 C38 C33 106.6(9) . .
N15 C38 C37 132.8(10) . .
C33 C38 C37 120.6(10) . .
N16 C41 C46 106.8(10) . .
N16 C41 C42 129.2(10) . .
C46 C41 C42 124.0(11) . .
C43 C42 C41 115.1(11) . .
O11 C43 C42 123.3(12) . .
O11 C43 C44 114.1(12) . .
C42 C43 C44 122.7(12) . .
O12 C44 C45 125.1(11) . .
O12 C44 C43 114.0(12) . .
C45 C44 C43 120.8(12) . .
C44 C45 C46 117.3(11) . .
N18 C46 C41 108.7(9) . .
N18 C46 C45 131.4(10) . .
C41 C46 C45 119.9(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N18 2.005(8) .
Fe1 N18 2.005(8) 3_655
Fe1 N15 2.020(8) 3_655
Fe1 N15 2.020(8) .
Fe1 N12 2.026(9) .
Fe1 N12 2.026(9) 3_655
Fe2 N11 2.125(9) .
Fe2 N17 2.143(9) .
Fe2 N14 2.165(9) .
Fe2 N8 2.182(9) .
Fe2 N5 2.201(9) .
Fe2 N2 2.219(8) .
Zn1 N1 2.019(10) .
Zn1 N6 2.032(9) .
Zn1 N10 2.040(9) .
Zn1 Cl1 2.134(4) .
Zn2 N13 1.992(9) .
Zn2 N4 2.014(10) .
Zn2 N7 2.061(10) .
Zn2 Cl2 2.148(4) .
Zn3 N3 1.990(9) .
Zn3 N16 2.010(9) .
Zn3 N9 2.018(9) .
Zn3 Cl3 2.165(4) .
N1 N2 1.342(12) .
N1 C1 1.384(14) .
N2 N3 1.346(12) .
N3 C6 1.372(13) .
N4 C9 1.336(15) .
N4 N5 1.365(13) .
N5 N6 1.307(12) .
N6 C14 1.357(14) .
N7 N8 1.329(13) .
N7 C17 1.346(15) .
N8 N9 1.334(13) .
N9 C22 1.348(14) .
N10 N11 1.346(12) .
N10 C25 1.356(14) .
N11 N12 1.338(12) .
N12 C30 1.385(14) .
N13 N14 1.348(12) .
N13 C33 1.357(13) .
N14 N15 1.321(11) .
N15 C38 1.369(13) .
N16 N17 1.350(12) .
N16 C41 1.376(14) .
N17 N18 1.339(11) .
N18 C46 1.375(14) .
O1 C3 1.366(14) .
O1 C7 1.417(17) .
O2 C4 1.370(13) .
O2 C8 1.418(15) .
O3 C11 1.353(16) .
O3 C15 1.43(2) .
O4 C12 1.357(16) .
O4 C16 1.46(2) .
O5 C20 1.371(15) .
O5 C24 1.419(17) .
O6 C19 1.360(15) .
O6 C23 1.443(19) .
O7 C28 1.373(15) .
O7 C32 1.443(18) .
O8 C27 1.363(16) .
O8 C31 1.44(2) .
O9 C35 1.346(14) .
O9 C39 1.455(17) .
O10 C36 1.355(14) .
O10 C40 1.436(17) .
O11 C43 1.362(16) .
O11 C47 1.427(17) .
O12 C44 1.351(15) .
O12 C48 1.428(17) .
C1 C6 1.362(16) .
C1 C2 1.394(16) .
C2 C3 1.351(17) .
C3 C4 1.445(17) .
C4 C5 1.345(16) .
C5 C6 1.404(16) .
C9 C10 1.358(17) .
C9 C14 1.393(17) .
C10 C11 1.394(19) .
C11 C12 1.44(2) .
C12 C13 1.345(18) .
C13 C14 1.373(17) .
C17 C22 1.385(16) .
C17 C18 1.406(17) .
C18 C19 1.328(19) .
C19 C20 1.438(18) .
C20 C21 1.363(17) .
C21 C22 1.381(16) .
C25 C30 1.365(15) .
C25 C26 1.375(17) .
C26 C27 1.348(18) .
C27 C28 1.443(19) .
C28 C29 1.374(17) .
C29 C30 1.388(16) .
C33 C38 1.379(15) .
C33 C34 1.415(16) .
C34 C35 1.350(16) .
C35 C36 1.447(17) .
C36 C37 1.346(16) .
C37 C38 1.389(15) .
C41 C46 1.378(15) .
C41 C42 1.383(17) .
C42 C43 1.367(18) .
C43 C44 1.416(17) .
C44 C45 1.365(17) .
C45 C46 1.404(16) .
