#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/02/4320248.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_4320248
loop_
_publ_author_name
'Enrique Colacio'
'Mustapha Ghazi'
'Helen Stoeckli-Evans'
'Francesc Lloret'
'José María Moreno'
'Cristina Pérez'
_publ_contact_author
;
J.M. Moreno
Departamento de Química Inorgánica.
Facultad de Ciencias.
Universidad de Granada
18071-Granada
SPAIN
;
_publ_contact_author_email       jmoreno@ugr.es
_publ_contact_author_fax         34-958-243322
_publ_contact_author_phone       34-958-243236
_publ_section_title
;
 Cyano-Bridged Bimetallic Assemblies from Hexacyanometalate, [M(CN)6]3- (M
 = MnIII and FeIII), and [M(N4-macrocycle)]2+ (M = FeIII, NiII and ZnII)
 Building Blocks. Syntheses, Multidimensional Structures, and Magnetic
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4876
_journal_page_last               4883
_journal_paper_doi               10.1021/ic0103446
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C22 H61 Fe N12 O11.5 Zn1.5'
_chemical_formula_weight         831.73
_chemical_name_systematic
;

?

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-A 2yab'
_symmetry_space_group_name_H-M   'A 1 2/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                 93.938(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.5474(11)
_cell_length_b                   37.056(2)
_cell_length_c                   14.7173(13)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.11
_cell_volume                     7914.9(10)
_computing_cell_refinement       'CELL (Stoe & Cie GmbH, Darmstadt, 1997)'
_computing_data_collection       'EXPOSE (Stoe & Cie GmbH, Darmstadt, 1997)'
_computing_data_reduction
'INTEGRATE (Stoe & Cie GmbH, Darmstadt, 1997)'
_computing_molecular_graphics    'PLATON/PLUTON (Spek, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 0.81\%A
_diffrn_measured_fraction_theta_full 0.462
_diffrn_measured_fraction_theta_max 0.462
_diffrn_measurement_device_type  'STOE Image Plate Diffraction System'
_diffrn_measurement_method       'phi rotation 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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31101
_diffrn_reflns_theta_full        25.93
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    1.332
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.00002(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.804
_refine_ls_hydrogen_treatment    'riding atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         7251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.804
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0752P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                3724
_reflns_number_total             7251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0103446_1.cif
_cod_data_source_block           complex5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0752P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.0752P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7914.8(11)
_cod_original_sg_symbol_H-M      'A 2/n'
_cod_original_formula_sum        'C22 H61 Fe N12 O11.50 Zn1.50'
_cod_database_code               4320248
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'x, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
'-x, -y+1/2, -z+1/2'
'x-1/2, -y+1/2, z'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.51988(3) 0.332868(15) 0.49199(2) 0.03019(13) Uani 1 d . . .
N1 N 0.5577(4) 0.37442(14) 0.5823(5) 0.0546(16) Uani 1 d . . .
H1 H 0.6191 0.3788 0.5757 0.066 Uiso 1 calc R . .
N2 N 0.4501(4) 0.37370(13) 0.4151(4) 0.0468(15) Uani 1 d . . .
H2 H 0.3903 0.3748 0.4316 0.056 Uiso 1 calc R . .
N3 N 0.4452(4) 0.29292(13) 0.4175(5) 0.0496(15) Uani 1 d . . .
H3 H 0.3852 0.2932 0.4335 0.059 Uiso 1 calc R . .
N4 N 0.5523(4) 0.29100(14) 0.5837(4) 0.0555(17) Uani 1 d . . .
H4 H 0.6128 0.2852 0.5763 0.067 Uiso 1 calc R . .
N5 N 0.6371(2) 0.33127(13) 0.41895(19) 0.0325(7) Uani 1 d . . .
C1 C 0.5076(5) 0.4073(2) 0.5490(8) 0.084(3) Uani 1 d . . .
H1A H 0.5413 0.4289 0.5706 0.101 Uiso 1 calc R . .
H1B H 0.4463 0.4079 0.5726 0.101 Uiso 1 calc R . .
C2 C 0.4988(5) 0.40685(19) 0.4470(8) 0.079(3) Uani 1 d . . .
H2A H 0.4644 0.4281 0.4244 0.095 Uiso 1 calc R . .
H2B H 0.5601 0.4076 0.4234 0.095 Uiso 1 calc R . .
C3 C 0.4489(5) 0.3680(2) 0.3160(6) 0.070(2) Uani 1 d . . .
H3A H 0.5123 0.3663 0.2977 0.084 Uiso 1 calc R . .
H3B H 0.4193 0.3886 0.2844 0.084 Uiso 1 calc R . .
C4 C 0.3974(3) 0.3339(3) 0.2886(3) 0.0790(17) Uani 1 d . . .
H4A H 0.3859 0.3338 0.2222 0.095 Uiso 1 calc R . .
H4B H 0.3374 0.3344 0.3150 0.095 Uiso 1 calc R . .
C5 C 0.4460(5) 0.2988(2) 0.3172(6) 0.073(2) Uani 1 d . . .
H5A H 0.4153 0.2786 0.2850 0.087 Uiso 1 calc R . .
H5B H 0.5099 0.2997 0.3001 0.087 Uiso 1 calc R . .
C6 C 0.4888(5) 0.2589(2) 0.4488(8) 0.080(3) Uani 1 d . . .
H6A H 0.5498 0.2566 0.4250 0.097 Uiso 1 calc R . .
H6B H 0.4511 0.2384 0.4270 0.097 Uiso 1 calc R . .
C7 C 0.4975(5) 0.2593(2) 0.5514(8) 0.085(3) Uani 1 d . . .
H7A H 0.4361 0.2604 0.5748 0.102 Uiso 1 calc R . .
H7B H 0.5276 0.2371 0.5741 0.102 Uiso 1 calc R . .
C8 C 0.5468(7) 0.2985(3) 0.6820(7) 0.097(3) Uani 1 d . . .
H8A H 0.5731 0.2781 0.7174 0.116 Uiso 1 calc R . .
H8B H 0.4821 0.3008 0.6954 0.116 Uiso 1 calc R . .
C9 C 0.5975(5) 0.3323(4) 0.7103(4) 0.112(3) Uani 1 d . . .
H9A H 0.6582 0.3318 0.6852 0.135 Uiso 1 calc R . .
H9B H 0.6075 0.3324 0.7768 0.135 Uiso 1 calc R . .
C10 C 0.5496(7) 0.3668(3) 0.6807(7) 0.094(3) Uani 1 d . . .
H10A H 0.4843 0.3651 0.6926 0.112 Uiso 1 calc R . .
H10B H 0.5765 0.3869 0.7169 0.112 Uiso 1 calc R . .
Zn2 Zn 1.0000 0.5000 0.5000 0.0381(2) Uani 1 d S . .
N6 N 0.9433(4) 0.54110(12) 0.4156(4) 0.0390(12) Uani 1 d . . .
H6 H 0.8835 0.5445 0.4306 0.047 Uiso 1 calc R . .
N7 N 1.0577(3) 0.54168(12) 0.5784(3) 0.0370(12) Uani 1 d . . .
H7 H 1.1180 0.5439 0.5642 0.044 Uiso 1 calc R . .
N8 N 0.8646(2) 0.50191(11) 0.58009(19) 0.0323(8) Uani 1 d . . .
C11 C 0.9951(4) 0.57395(17) 0.4426(5) 0.0565(18) Uani 1 d . . .
H11A H 0.9609 0.5954 0.4205 0.068 Uiso 1 calc R . .
H11B H 1.0550 0.5739 0.4159 0.068 Uiso 1 calc R . .
C12 C 1.0087(4) 0.57491(17) 0.5454(5) 0.0572(19) Uani 1 d . . .
H12A H 1.0448 0.5962 0.5646 0.069 Uiso 1 calc R . .
H12B H 0.9488 0.5764 0.5718 0.069 Uiso 1 calc R . .
C13 C 1.0585(5) 0.53638(19) 0.6775(5) 0.0524(17) Uani 1 d . . .
H13A H 0.9950 0.5349 0.6955 0.063 Uiso 1 calc R . .
H13B H 1.0881 0.5571 0.7087 0.063 Uiso 1 calc R . .
C14 C 1.1093(3) 0.5025(2) 0.7062(3) 0.0611(15) Uani 1 d . . .
H14A H 1.1234 0.5035 0.7722 0.073 Uiso 1 calc R . .
H14B H 1.1682 0.5023 0.6775 0.073 Uiso 1 calc R . .
C15 C 0.9402(5) 0.53276(18) 0.3166(5) 0.0543(17) Uani 1 d . . .
H15A H 1.0033 0.5313 0.2973 0.065 Uiso 1 calc R . .
H15B H 0.9088 0.5524 0.2825 0.065 Uiso 1 calc R . .
Fe1 Fe 0.7500 0.33086(3) 0.2500 0.02254(18) Uani 1 d S . .
N16 N 0.7500 0.24754(16) 0.2500 0.0549(17) Uani 1 d S . .
N17 N 0.5693(2) 0.33119(14) 0.1265(2) 0.0368(8) Uani 1 d . . .
N18 N 0.7500 0.41422(15) 0.2500 0.0417(14) Uani 1 d S . .
C16 C 0.7500 0.27923(19) 0.2500 0.0347(16) Uani 1 d S . .
C17 C 0.6358(2) 0.33088(16) 0.1728(2) 0.0280(8) Uani 1 d . . .
C18 C 0.7500 0.3830(2) 0.2500 0.0297(15) Uani 1 d S . .
C19 C 0.8193(2) 0.33087(12) 0.1426(2) 0.0270(7) Uani 1 d . . .
Fe2 Fe 0.7500 0.502433(19) 0.7500 0.02168(19) Uani 1 d S . .
N20 N 0.9349(2) 0.50140(15) 0.8676(2) 0.0395(9) Uani 1 d . . .
N21 N 0.7500 0.41917(15) 0.7500 0.0531(16) Uani 1 d S . .
N22 N 0.7500 0.58586(14) 0.7500 0.0568(17) Uani 1 d S . .
C20 C 0.8661(3) 0.50194(16) 0.8240(2) 0.0313(9) Uani 1 d . . .
C21 C 0.7500 0.45024(18) 0.7500 0.0337(15) Uani 1 d S . .
C22 C 0.7500 0.55476(19) 0.7500 0.0343(15) Uani 1 d S . .
C23 C 0.6803(3) 0.50207(10) 0.8587(2) 0.0278(8) Uani 1 d . . .
O1 O 1.12034(18) 0.49487(10) 0.94532(17) 0.0400(7) Uani 1 d . . .
O2 O 1.2646(3) 0.55674(9) 0.5685(3) 0.0480(9) Uani 1 d . . .
O3 O 0.38971(19) 0.33437(12) 0.0335(2) 0.0550(7) Uani 1 d . . .
O4 O 0.2357(3) 0.28015(10) 0.4379(3) 0.0560(11) Uani 1 d . . .
O5 O 0.7585(3) 0.39157(10) 0.5679(3) 0.0564(10) Uani 1 d . . .
O6 O 0.6472(2) 0.32699(9) 0.94325(19) 0.0557(9) Uani 1 d . . .
O7 O 0.7372(3) 0.56522(9) 0.4119(3) 0.0513(10) Uani 1 d . . .
O8 O 0.2392(3) 0.38837(10) 0.4387(3) 0.0530(10) Uani 1 d . . .
O9 O 0.7517(3) 0.26556(10) 0.5881(3) 0.0585(10) Uani 1 d . . .
O10 O 0.7500 0.60431(18) 0.2500 0.099(3) Uani 1 d S . .
O11 O 0.3568(4) 0.3342(2) 0.5696(4) 0.1320(18) Uani 1 d . . .
O12 O 0.7500 0.22642(18) 0.7500 0.117(3) Uani 1 d S . .
C30 C 0.3688(6) 0.3355(4) 0.8331(5) 0.0351(18) Uani 0.50 d P . .
C31 C 0.3274(6) 0.3336(2) 0.7504(6) 0.068(2) Uani 0.25 d P . .
O31 O 0.3274(6) 0.3336(2) 0.7504(6) 0.068(2) Uani 0.25 d P . .
C32 C 0.4438(10) 0.3317(4) 0.8735(7) 0.110(5) Uani 0.25 d P . .
O32 O 0.4438(10) 0.3317(4) 0.8735(7) 0.110(5) Uani 0.25 d P . .
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'
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'
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
_geom_angle_publ_flag
N5 Zn1 N1 99.3(2) . . ?
N5 Zn1 N4 99.0(2) . . ?
N1 Zn1 N4 95.66(16) . . ?
N5 Zn1 N3 97.1(2) . . ?
N1 Zn1 N3 163.45(14) . . ?
N4 Zn1 N3 84.23(17) . . ?
N5 Zn1 N2 97.16(19) . . ?
N1 Zn1 N2 84.74(17) . . ?
N4 Zn1 N2 163.55(14) . . ?
N3 Zn1 N2 90.74(14) . . ?
C1 N1 C10 114.1(7) . . ?
C1 N1 Zn1 107.0(6) . . ?
C10 N1 Zn1 116.4(5) . . ?
C3 N2 C2 114.0(7) . . ?
C3 N2 Zn1 113.7(4) . . ?
C2 N2 Zn1 102.9(5) . . ?
C6 N3 C5 113.8(7) . . ?
C6 N3 Zn1 104.1(5) . . ?
C5 N3 Zn1 111.9(4) . . ?
C7 N4 C8 113.5(7) . . ?
C7 N4 Zn1 106.8(6) . . ?
C8 N4 Zn1 117.9(5) . . ?
C19 N5 Zn1 158.7(3) 2_655 . ?
N1 C1 C2 109.2(7) . . ?
N2 C2 C1 109.4(7) . . ?
N2 C3 C4 110.9(6) . . ?
C3 C4 C5 115.3(4) . . ?
N3 C5 C4 111.3(6) . . ?
N3 C6 C7 108.1(7) . . ?
N4 C7 C6 109.7(7) . . ?
N4 C8 C9 111.7(7) . . ?
C8 C9 C10 114.9(5) . . ?
N1 C10 C9 112.1(7) . . ?
N7 Zn2 N7 180.000(1) . 5_766 ?
N7 Zn2 N6 85.20(14) . . ?
N7 Zn2 N6 94.80(14) 5_766 . ?
N7 Zn2 N6 94.80(14) . 5_766 ?
N7 Zn2 N6 85.20(14) 5_766 5_766 ?
N6 Zn2 N6 180.000(1) . 5_766 ?
N7 Zn2 N8 91.11(16) . . ?
N7 Zn2 N8 88.89(16) 5_766 . ?
N6 Zn2 N8 88.07(17) . . ?
N6 Zn2 N8 91.93(17) 5_766 . ?
N7 Zn2 N8 88.89(16) . 5_766 ?
N7 Zn2 N8 91.11(16) 5_766 5_766 ?
N6 Zn2 N8 91.93(17) . 5_766 ?
N6 Zn2 N8 88.07(17) 5_766 5_766 ?
N8 Zn2 N8 180.0 . 5_766 ?
C11 N6 C15 114.6(5) . . ?
C11 N6 Zn2 105.6(4) . . ?
C15 N6 Zn2 114.4(4) . . ?
C13 N7 C12 113.9(5) . . ?
C13 N7 Zn2 115.4(4) . . ?
C12 N7 Zn2 105.6(4) . . ?
C23 N8 Zn2 158.3(3) 2_656 . ?
N6 C11 C12 108.6(6) . . ?
N7 C12 C11 109.5(6) . . ?
N7 C13 C14 111.1(5) . . ?
C13 C14 C15 116.1(4) . 5_766 ?
N6 C15 C14 112.1(5) . 5_766 ?
C16 Fe1 C18 180.000(1) . . ?
C16 Fe1 C19 90.01(13) . 2_655 ?
C18 Fe1 C19 89.99(13) . 2_655 ?
C16 Fe1 C19 90.01(13) . . ?
C18 Fe1 C19 89.99(13) . . ?
C19 Fe1 C19 180.0(3) 2_655 . ?
C16 Fe1 C17 90.02(18) . 2_655 ?
C18 Fe1 C17 89.98(18) . 2_655 ?
C19 Fe1 C17 89.74(14) 2_655 2_655 ?
C19 Fe1 C17 90.26(14) . 2_655 ?
C16 Fe1 C17 90.02(18) . . ?
C18 Fe1 C17 89.98(18) . . ?
C19 Fe1 C17 90.26(14) 2_655 . ?
C19 Fe1 C17 89.74(14) . . ?
C17 Fe1 C17 180.0(4) 2_655 . ?
N16 C16 Fe1 180.0 . . ?
N17 C17 Fe1 178.9(3) . . ?
N18 C18 Fe1 180.0 . . ?
N5 C19 Fe1 177.6(3) 2_655 . ?
C21 Fe2 C22 180.000(1) . . ?
C21 Fe2 C20 89.46(18) . 2_656 ?
C22 Fe2 C20 90.54(18) . 2_656 ?
C21 Fe2 C20 89.46(18) . . ?
C22 Fe2 C20 90.54(18) . . ?
C20 Fe2 C20 178.9(4) 2_656 . ?
C21 Fe2 C23 89.60(11) . . ?
C22 Fe2 C23 90.40(11) . . ?
C20 Fe2 C23 88.79(14) 2_656 . ?
C20 Fe2 C23 91.21(14) . . ?
C21 Fe2 C23 89.60(11) . 2_656 ?
C22 Fe2 C23 90.40(11) . 2_656 ?
C20 Fe2 C23 91.21(14) 2_656 2_656 ?
C20 Fe2 C23 88.79(14) . 2_656 ?
C23 Fe2 C23 179.2(2) . 2_656 ?
N20 C20 Fe2 179.5(5) . . ?
N21 C21 Fe2 180.000(1) . . ?
N22 C22 Fe2 180.0 . . ?
N8 C23 Fe2 176.6(3) 2_656 . ?
C32 C30 C31 141.3(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N5 2.078(3) . ?
Zn1 N1 2.084(5) . ?
Zn1 N4 2.089(5) . ?
Zn1 N3 2.100(5) . ?
Zn1 N2 2.107(5) . ?
N1 C1 1.484(11) . ?
N1 C10 1.488(12) . ?
N2 C3 1.473(11) . ?
N2 C2 1.478(10) . ?
N3 C6 1.470(10) . ?
N3 C5 1.493(11) . ?
N4 C7 1.479(11) . ?
N4 C8 1.481(12) . ?
N5 C19 1.141(4) 2_655 ?
C1 C2 1.497(9) . ?
C3 C4 1.510(12) . ?
C4 C5 1.524(12) . ?
C6 C7 1.506(9) . ?
C8 C9 1.498(14) . ?
C9 C10 1.506(14) . ?
Zn2 N7 2.071(4) . ?
Zn2 N7 2.071(4) 5_766 ?
Zn2 N6 2.098(5) . ?
Zn2 N6 2.098(5) 5_766 ?
Zn2 N8 2.365(3) . ?
Zn2 N8 2.365(3) 5_766 ?
N6 C11 1.471(8) . ?
N6 C15 1.488(9) . ?
N7 C13 1.471(9) . ?
N7 C12 1.487(8) . ?
N8 C23 1.149(4) 2_656 ?
C11 C12 1.514(7) . ?
C13 C14 1.502(10) . ?
C14 C15 1.520(10) 5_766 ?
C15 C14 1.520(10) 5_766 ?
Fe1 C16 1.913(7) . ?
Fe1 C18 1.931(8) . ?
Fe1 C19 1.932(3) 2_655 ?
Fe1 C19 1.932(3) . ?
Fe1 C17 1.948(4) 2_655 ?
Fe1 C17 1.948(4) . ?
N16 C16 1.175(8) . ?
N17 C17 1.144(4) . ?
N18 C18 1.158(8) . ?
C19 N5 1.141(4) 2_655 ?
Fe2 C21 1.934(7) . ?
Fe2 C22 1.939(7) . ?
Fe2 C20 1.945(4) 2_656 ?
Fe2 C20 1.945(4) . ?
Fe2 C23 1.952(3) . ?
Fe2 C23 1.952(3) 2_656 ?
N20 C20 1.152(5) . ?
N21 C21 1.151(8) . ?
N22 C22 1.152(8) . ?
C23 N8 1.149(4) 2_656 ?
C30 C32 1.215(16) . ?
C30 C31 1.323(11) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 Zn1 N1 C1 102.7(5) . . . . ?
N4 Zn1 N1 C1 -157.2(6) . . . . ?
N3 Zn1 N1 C1 -68.4(8) . . . . ?
N2 Zn1 N1 C1 6.2(6) . . . . ?
N5 Zn1 N1 C10 -128.4(6) . . . . ?
N4 Zn1 N1 C10 -28.3(6) . . . . ?
N3 Zn1 N1 C10 60.5(8) . . . . ?
N2 Zn1 N1 C10 135.2(6) . . . . ?
N5 Zn1 N2 C3 47.7(5) . . . . ?
N1 Zn1 N2 C3 146.4(5) . . . . ?
N4 Zn1 N2 C3 -121.4(7) . . . . ?
N3 Zn1 N2 C3 -49.6(5) . . . . ?
N5 Zn1 N2 C2 -76.1(5) . . . . ?
N1 Zn1 N2 C2 22.6(6) . . . . ?
N4 Zn1 N2 C2 114.8(7) . . . . ?
N3 Zn1 N2 C2 -173.4(6) . . . . ?
N5 Zn1 N3 C6 75.3(5) . . . . ?
N1 Zn1 N3 C6 -113.5(7) . . . . ?
N4 Zn1 N3 C6 -23.1(6) . . . . ?
N2 Zn1 N3 C6 172.6(6) . . . . ?
N5 Zn1 N3 C5 -48.0(5) . . . . ?
N1 Zn1 N3 C5 123.1(7) . . . . ?
N4 Zn1 N3 C5 -146.4(5) . . . . ?
N2 Zn1 N3 C5 49.3(5) . . . . ?
N5 Zn1 N4 C7 -102.8(5) . . . . ?
N1 Zn1 N4 C7 156.9(6) . . . . ?
N3 Zn1 N4 C7 -6.5(6) . . . . ?
N2 Zn1 N4 C7 66.2(8) . . . . ?
N5 Zn1 N4 C8 128.1(6) . . . . ?
N1 Zn1 N4 C8 27.7(6) . . . . ?
N3 Zn1 N4 C8 -135.6(6) . . . . ?
N2 Zn1 N4 C8 -62.9(8) . . . . ?
N1 Zn1 N5 C19 -129.8(12) . . . 2_655 ?
N4 Zn1 N5 C19 132.9(12) . . . 2_655 ?
N3 Zn1 N5 C19 47.7(12) . . . 2_655 ?
N2 Zn1 N5 C19 -43.9(12) . . . 2_655 ?
C10 N1 C1 C2 -164.8(6) . . . . ?
Zn1 N1 C1 C2 -34.5(6) . . . . ?
C3 N2 C2 C1 -172.0(5) . . . . ?
Zn1 N2 C2 C1 -48.4(6) . . . . ?
N1 C1 C2 N2 58.0(6) . . . . ?
C2 N2 C3 C4 -179.5(6) . . . . ?
Zn1 N2 C3 C4 63.0(7) . . . . ?
N2 C3 C4 C5 -70.8(7) . . . . ?
C6 N3 C5 C4 178.3(6) . . . . ?
Zn1 N3 C5 C4 -64.1(7) . . . . ?
C3 C4 C5 N3 72.1(7) . . . . ?
C5 N3 C6 C7 170.6(6) . . . . ?
Zn1 N3 C6 C7 48.5(6) . . . . ?
C8 N4 C7 C6 166.8(6) . . . . ?
Zn1 N4 C7 C6 35.2(7) . . . . ?
N3 C6 C7 N4 -58.2(6) . . . . ?
C7 N4 C8 C9 -175.7(7) . . . . ?
Zn1 N4 C8 C9 -49.8(9) . . . . ?
N4 C8 C9 C10 74.6(9) . . . . ?
C1 N1 C10 C9 177.1(7) . . . . ?
Zn1 N1 C10 C9 51.7(9) . . . . ?
C8 C9 C10 N1 -76.3(8) . . . . ?
N7 Zn2 N6 C11 15.5(5) . . . . ?
N7 Zn2 N6 C11 -164.5(5) 5_766 . . . ?
N6 Zn2 N6 C11 -171(100) 5_766 . . . ?
N8 Zn2 N6 C11 106.8(4) . . . . ?
N8 Zn2 N6 C11 -73.2(4) 5_766 . . . ?
N7 Zn2 N6 C15 142.4(4) . . . . ?
N7 Zn2 N6 C15 -37.6(4) 5_766 . . . ?
N6 Zn2 N6 C15 -44(100) 5_766 . . . ?
N8 Zn2 N6 C15 -126.3(4) . . . . ?
N8 Zn2 N6 C15 53.7(4) 5_766 . . . ?
N7 Zn2 N7 C13 -105(100) 5_766 . . . ?
N6 Zn2 N7 C13 140.6(4) . . . . ?
N6 Zn2 N7 C13 -39.4(4) 5_766 . . . ?
N8 Zn2 N7 C13 52.6(4) . . . . ?
N8 Zn2 N7 C13 -127.4(4) 5_766 . . . ?
N7 Zn2 N7 C12 128(100) 5_766 . . . ?
N6 Zn2 N7 C12 13.9(4) . . . . ?
N6 Zn2 N7 C12 -166.1(4) 5_766 . . . ?
N8 Zn2 N7 C12 -74.1(4) . . . . ?
N8 Zn2 N7 C12 105.9(4) 5_766 . . . ?
N7 Zn2 N8 C23 -51.9(9) . . . 2_656 ?
N7 Zn2 N8 C23 128.1(9) 5_766 . . 2_656 ?
N6 Zn2 N8 C23 -137.0(9) . . . 2_656 ?
N6 Zn2 N8 C23 43.0(9) 5_766 . . 2_656 ?
N8 Zn2 N8 C23 180(100) 5_766 . . 2_656 ?
C15 N6 C11 C12 -168.7(5) . . . . ?
Zn2 N6 C11 C12 -41.9(5) . . . . ?
C13 N7 C12 C11 -168.6(5) . . . . ?
Zn2 N7 C12 C11 -41.0(5) . . . . ?
N6 C11 C12 N7 57.6(5) . . . . ?
C12 N7 C13 C14 -179.7(5) . . . . ?
Zn2 N7 C13 C14 57.9(6) . . . . ?
N7 C13 C14 C15 -73.8(6) . . . 5_766 ?
C11 N6 C15 C14 176.7(5) . . . 5_766 ?
Zn2 N6 C15 C14 54.6(6) . . . 5_766 ?
C18 Fe1 C16 N16 0(100) . . . . ?
C19 Fe1 C16 N16 55(100) 2_655 . . . ?
C19 Fe1 C16 N16 -125(100) . . . . ?
C17 Fe1 C16 N16 144(100) 2_655 . . . ?
C17 Fe1 C16 N16 -36(100) . . . . ?
C16 Fe1 C17 N17 -121(29) . . . . ?
C18 Fe1 C17 N17 59(29) . . . . ?
C19 Fe1 C17 N17 149(100) 2_655 . . . ?
C19 Fe1 C17 N17 -31(29) . . . . ?
C17 Fe1 C17 N17 59(35) 2_655 . . . ?
C16 Fe1 C18 N18 0(100) . . . . ?
C19 Fe1 C18 N18 125(100) 2_655 . . . ?
C19 Fe1 C18 N18 -55(100) . . . . ?
C17 Fe1 C18 N18 36(100) 2_655 . . . ?
C17 Fe1 C18 N18 -144(100) . . . . ?
C16 Fe1 C19 N5 -108(10) . . . 2_655 ?
C18 Fe1 C19 N5 72(10) . . . 2_655 ?
C19 Fe1 C19 N5 72(22) 2_655 . . 2_655 ?
C17 Fe1 C19 N5 -18(10) 2_655 . . 2_655 ?
C17 Fe1 C19 N5 162(10) . . . 2_655 ?
C21 Fe2 C20 N20 16(56) . . . . ?
C22 Fe2 C20 N20 -164(100) . . . . ?
C20 Fe2 C20 N20 16(56) 2_656 . . . ?
C23 Fe2 C20 N20 105(56) . . . . ?
C23 Fe2 C20 N20 -74(56) 2_656 . . . ?
C22 Fe2 C21 N21 0(100) . . . . ?
C20 Fe2 C21 N21 0(100) 2_656 . . . ?
C20 Fe2 C21 N21 0(100) . . . . ?
C23 Fe2 C21 N21 0(100) . . . . ?
C23 Fe2 C21 N21 0(100) 2_656 . . . ?
C21 Fe2 C22 N22 0(100) . . . . ?
C20 Fe2 C22 N22 34(100) 2_656 . . . ?
C20 Fe2 C22 N22 -146(100) . . . . ?
C23 Fe2 C22 N22 -55(100) . . . . ?
C23 Fe2 C22 N22 125(100) 2_656 . . . ?
C21 Fe2 C23 N8 -92(6) . . . 2_656 ?
C22 Fe2 C23 N8 88(6) . . . 2_656 ?
C20 Fe2 C23 N8 -2(6) 2_656 . . 2_656 ?
C20 Fe2 C23 N8 179(100) . . . 2_656 ?
C23 Fe2 C23 N8 -92(6) 2_656 . . 2_656 ?
