#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:03:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179877 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/73/7017338.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_7017338
loop_
_publ_author_name
'Maity, Basudev'
'Gadadhar, Sudarshan'
'Goswami, Tridib K.'
'Karande, Anjali A.'
'Chakravarty, Akhil R.'
_publ_section_title
;
 Impact of metal on the DNA photocleavage activity and cytotoxicity of
 ferrocenyl terpyridine 3d metal complexes.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11904
_journal_page_last               11913
_journal_paper_doi               10.1039/c1dt11102g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C54 H44 Cl2 Fe2 N8 O8 Zn'
_chemical_formula_sum            'C54 H44 Cl2 Fe2 N8 O8 Zn'
_chemical_formula_weight         1180.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 96.236(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.804(2)
_cell_length_b                   19.191(2)
_cell_length_c                   13.0849(12)
_cell_measurement_temperature    293(2)
_cell_volume                     5193.2(9)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart CCD Area Detector'
_diffrn_measurement_method       '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  0.0864
_diffrn_reflns_av_sigmaI/netI    0.0994
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16597
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_T_max  0.7904
_exptl_absorpt_correction_T_min  0.6838
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         5093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1657
_refine_ls_R_factor_gt           0.0832
_refine_ls_shift/su_max          0.076
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1572P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2283
_refine_ls_wR_factor_ref         0.2806
_reflns_number_gt                2469
_reflns_number_total             5093
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c1dt11102g.txt
_cod_data_source_block           arc2
_cod_original_sg_symbol_H-M      c2/c
_cod_database_code               7017338
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.68815(6) 0.23262(7) 0.79355(8) 0.0698(5) Uani 1 1 d .
Zn1 Zn 0.5000 0.21600(6) 0.2500 0.0518(4) Uani 1 2 d S
N1 N 0.4541(4) 0.2963(3) 0.3329(5) 0.0665(19) Uani 1 1 d .
N2 N 0.5465(3) 0.2101(3) 0.3971(4) 0.0525(15) Uani 1 1 d .
N3 N 0.5764(3) 0.1371(3) 0.2394(4) 0.0484(14) Uani 1 1 d .
N4 N 0.5000 0.3699(8) 0.7500 0.123(5) Uani 1 2 d S
N5 N 0.483(2) 0.023(2) 0.560(3) 0.23(2) Uani 0.50 1 d P
Cl1 Cl 0.32159(15) 0.44272(15) 0.04896(19) 0.0852(8) Uani 1 1 d .
O1 O 0.3593(7) 0.4751(6) 0.1200(9) 0.214(7) Uani 1 1 d .
O2 O 0.3316(15) 0.3782(9) 0.0511(11) 0.338(15) Uani 1 1 d .
O3 O 0.2650(9) 0.443(2) 0.0707(17) 0.43(2) Uani 1 1 d .
O4 O 0.3138(8) 0.4679(7) -0.0455(8) 0.222(7) Uani 1 1 d .
C1 C 0.7672(6) 0.2667(6) 0.7329(9) 0.093(3) Uani 1 1 d .
H1 H 0.7908 0.2408 0.6899 0.112 Uiso 1 1 calc R
C2 C 0.7778(6) 0.2690(6) 0.8394(9) 0.097(3) Uani 1 1 d .
H2 H 0.8097 0.2449 0.8803 0.117 Uiso 1 1 calc R
C3 C 0.7320(6) 0.3138(7) 0.8746(8) 0.097(3) Uani 1 1 d .
H3 H 0.7289 0.3240 0.9434 0.116 Uiso 1 1 calc R
C4 C 0.6917(6) 0.3410(6) 0.7920(11) 0.107(4) Uani 1 1 d .
H4 H 0.6575 0.3721 0.7943 0.129 Uiso 1 1 calc R
C5 C 0.7147(6) 0.3102(6) 0.7020(9) 0.100(4) Uani 1 1 d .
H5 H 0.6975 0.3180 0.6344 0.120 Uiso 1 1 calc R
C6 C 0.6747(5) 0.1324(5) 0.7448(6) 0.076(3) Uani 1 1 d .
H6 H 0.7016 0.1080 0.7052 0.091 Uiso 1 1 calc R
C7 C 0.6789(6) 0.1346(6) 0.8543(7) 0.088(3) Uani 1 1 d .
H7 H 0.7089 0.1103 0.8985 0.106 Uiso 1 1 calc R
C8 C 0.6311(6) 0.1789(7) 0.8854(7) 0.092(3) Uani 1 1 d .
H8 H 0.6244 0.1893 0.9529 0.111 Uiso 1 1 calc R
C9 C 0.5946(5) 0.2049(5) 0.7957(6) 0.080(3) Uani 1 1 d .
H9 H 0.5600 0.2356 0.7940 0.096 Uiso 1 1 calc R
C10 C 0.6206(4) 0.1756(4) 0.7080(6) 0.066(2) Uani 1 1 d .
C11 C 0.5963(4) 0.1898(4) 0.5981(5) 0.058(2) Uani 1 1 d .
C12 C 0.6192(4) 0.1505(4) 0.5205(6) 0.058(2) Uani 1 1 d .
H12 H 0.6510 0.1169 0.5357 0.069 Uiso 1 1 calc R
C13 C 0.5932(4) 0.1627(4) 0.4191(5) 0.0486(17) Uani 1 1 d .
C14 C 0.6131(4) 0.1232(4) 0.3278(5) 0.0515(18) Uani 1 1 d .
C15 C 0.6646(4) 0.0803(4) 0.3337(6) 0.064(2) Uani 1 1 d .
H15 H 0.6886 0.0718 0.3966 0.076 Uiso 1 1 calc R
C16 C 0.6813(4) 0.0492(4) 0.2459(8) 0.068(2) Uani 1 1 d .
H16 H 0.7171 0.0200 0.2482 0.082 Uiso 1 1 calc R
C17 C 0.6441(4) 0.0619(5) 0.1550(7) 0.069(2) Uani 1 1 d .
H17 H 0.6537 0.0406 0.0947 0.083 Uiso 1 1 calc R
C18 C 0.5929(4) 0.1061(4) 0.1538(6) 0.059(2) Uani 1 1 d .
H18 H 0.5684 0.1152 0.0915 0.071 Uiso 1 1 calc R
C19 C 0.4101(5) 0.3425(5) 0.2924(7) 0.092(3) Uani 1 1 d .
H19 H 0.3988 0.3422 0.2216 0.110 Uiso 1 1 calc R
C20 C 0.3813(8) 0.3899(7) 0.3506(9) 0.163(7) Uani 1 1 d .
H20 H 0.3492 0.4197 0.3209 0.196 Uiso 1 1 calc R
C21 C 0.4015(10) 0.3924(9) 0.4561(10) 0.206(11) Uani 1 1 d .
H21 H 0.3844 0.4253 0.4979 0.248 Uiso 1 1 calc R
C22 C 0.4471(9) 0.3452(6) 0.4966(8) 0.153(7) Uani 1 1 d .
H22 H 0.4598 0.3450 0.5670 0.184 Uiso 1 1 calc R
C23 C 0.4740(6) 0.2985(5) 0.4345(6) 0.088(3) Uani 1 1 d .
C24 C 0.5258(5) 0.2481(4) 0.4712(6) 0.064(2) Uani 1 1 d .
C25 C 0.5516(5) 0.2399(4) 0.5725(6) 0.071(3) Uani 1 1 d .
H25 H 0.5383 0.2689 0.6231 0.085 Uiso 1 1 calc R
C26 C 0.5000 0.4241(13) 0.7500 0.181(13) Uani 1 2 d S
C27 C 0.5000 0.4926(16) 0.7500 0.56(7) Uani 1 2 d S
C28 C 0.5000 0.0387(15) 0.7500 0.150(12) Uani 1 2 d S
C29 C 0.4928(14) 0.0351(16) 0.648(5) 0.16(2) Uani 0.50 1 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'
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'
Cl Cl 0.1484 0.1585 '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
C1 Fe1 C2 40.3(4) . .
C1 Fe1 C10 120.4(4) . .
C2 Fe1 C10 156.3(5) . .
C1 Fe1 C5 40.6(5) . .
C2 Fe1 C5 67.6(5) . .
C10 Fe1 C5 106.8(4) . .
C1 Fe1 C9 157.1(4) . .
C2 Fe1 C9 161.1(4) . .
C10 Fe1 C9 41.6(4) . .
C5 Fe1 C9 121.8(5) . .
C1 Fe1 C6 105.9(4) . .
C2 Fe1 C6 120.7(5) . .
C10 Fe1 C6 41.5(3) . .
C5 Fe1 C6 123.1(5) . .
C9 Fe1 C6 69.9(4) . .
C1 Fe1 C3 67.6(4) . .
C2 Fe1 C3 40.2(4) . .
C10 Fe1 C3 160.9(5) . .
C5 Fe1 C3 67.2(4) . .
C9 Fe1 C3 124.7(5) . .
C6 Fe1 C3 157.1(5) . .
C1 Fe1 C7 124.3(5) . .
C2 Fe1 C7 108.8(5) . .
C10 Fe1 C7 68.3(3) . .
C5 Fe1 C7 160.5(6) . .
C9 Fe1 C7 67.9(4) . .
C6 Fe1 C7 40.8(4) . .
C3 Fe1 C7 123.4(4) . .
C1 Fe1 C8 160.5(5) . .
C2 Fe1 C8 124.9(4) . .
C10 Fe1 C8 69.0(3) . .
C5 Fe1 C8 157.9(6) . .
C9 Fe1 C8 40.7(4) . .
C6 Fe1 C8 69.0(4) . .
C3 Fe1 C8 109.4(4) . .
C7 Fe1 C8 39.8(4) . .
C1 Fe1 C4 68.9(5) . .
C2 Fe1 C4 68.0(5) . .
C10 Fe1 C4 124.0(4) . .
C5 Fe1 C4 41.2(5) . .
C9 Fe1 C4 107.4(5) . .
C6 Fe1 C4 160.9(5) . .
C3 Fe1 C4 39.6(5) . .
C7 Fe1 C4 157.1(5) . .
C8 Fe1 C4 122.0(5) . .
N2 Zn1 N2 173.7(3) 2_655 .
N2 Zn1 N1 76.1(3) 2_655 2_655
N2 Zn1 N1 108.6(2) . 2_655
N2 Zn1 N1 108.6(2) 2_655 .
N2 Zn1 N1 76.1(3) . .
N1 Zn1 N1 89.3(4) 2_655 .
N2 Zn1 N3 75.7(2) 2_655 2_655
N2 Zn1 N3 99.9(2) . 2_655
N1 Zn1 N3 151.4(2) 2_655 2_655
N1 Zn1 N3 95.5(3) . 2_655
N2 Zn1 N3 99.9(2) 2_655 .
N2 Zn1 N3 75.7(2) . .
N1 Zn1 N3 95.5(3) 2_655 .
N1 Zn1 N3 151.4(2) . .
N3 Zn1 N3 93.5(3) 2_655 .
C19 N1 C23 119.5(7) . .
C19 N1 Zn1 126.3(6) . .
C23 N1 Zn1 114.3(6) . .
C24 N2 C13 120.2(6) . .
C24 N2 Zn1 119.8(5) . .
C13 N2 Zn1 119.6(5) . .
C14 N3 C18 117.3(7) . .
C14 N3 Zn1 115.3(5) . .
C18 N3 Zn1 127.2(5) . .
O2 Cl1 O1 111.6(11) . .
O2 Cl1 O4 112.7(9) . .
O1 Cl1 O4 119.6(7) . .
O2 Cl1 O3 99.1(18) . .
O1 Cl1 O3 110.3(14) . .
O4 Cl1 O3 100.9(15) . .
C2 C1 C5 107.8(11) . .
C2 C1 Fe1 70.2(6) . .
C5 C1 Fe1 70.2(6) . .
C2 C1 H1 126.1 . .
C5 C1 H1 126.1 . .
Fe1 C1 H1 125.0 . .
C1 C2 C3 108.2(12) . .
C1 C2 Fe1 69.5(6) . .
C3 C2 Fe1 70.8(6) . .
C1 C2 H2 125.9 . .
C3 C2 H2 125.9 . .
Fe1 C2 H2 125.4 . .
C4 C3 C2 110.4(11) . .
C4 C3 Fe1 71.7(6) . .
C2 C3 Fe1 69.0(6) . .
C4 C3 H3 124.8 . .
C2 C3 H3 124.8 . .
Fe1 C3 H3 126.1 . .
C3 C4 C5 104.6(12) . .
C3 C4 Fe1 68.7(7) . .
C5 C4 Fe1 67.3(6) . .
C3 C4 H4 127.7 . .
C5 C4 H4 127.7 . .
Fe1 C4 H4 127.8 . .
C1 C5 C4 109.0(10) . .
C1 C5 Fe1 69.2(6) . .
C4 C5 Fe1 71.5(6) . .
C1 C5 H5 125.5 . .
C4 C5 H5 125.5 . .
Fe1 C5 H5 125.4 . .
C7 C6 C10 106.2(9) . .
C7 C6 Fe1 70.5(6) . .
C10 C6 Fe1 68.7(5) . .
C7 C6 H6 126.9 . .
C10 C6 H6 126.9 . .
Fe1 C6 H6 125.5 . .
C8 C7 C6 110.0(9) . .
C8 C7 Fe1 70.0(6) . .
C6 C7 Fe1 68.7(5) . .
C8 C7 H7 125.0 . .
C6 C7 H7 125.0 . .
Fe1 C7 H7 127.9 . .
C7 C8 C9 107.8(8) . .
C7 C8 Fe1 70.2(6) . .
C9 C8 Fe1 68.3(5) . .
C7 C8 H8 126.1 . .
C9 C8 H8 126.1 . .
Fe1 C8 H8 127.0 . .
C8 C9 C10 108.1(10) . .
C8 C9 Fe1 71.1(6) . .
C10 C9 Fe1 69.3(5) . .
C8 C9 H9 125.9 . .
C10 C9 H9 125.9 . .
Fe1 C9 H9 125.3 . .
C9 C10 C6 107.8(7) . .
C9 C10 C11 125.5(9) . .
C6 C10 C11 126.7(8) . .
C9 C10 Fe1 69.1(5) . .
C6 C10 Fe1 69.7(5) . .
C11 C10 Fe1 125.1(5) . .
C25 C11 C12 119.0(7) . .
C25 C11 C10 121.2(8) . .
C12 C11 C10 119.8(8) . .
C11 C12 C13 118.4(7) . .
C11 C12 H12 120.8 . .
C13 C12 H12 120.8 . .
N2 C13 C12 121.0(7) . .
N2 C13 C14 115.2(6) . .
C12 C13 C14 123.9(7) . .
N3 C14 C15 123.0(7) . .
N3 C14 C13 113.8(6) . .
C15 C14 C13 123.1(7) . .
C14 C15 C16 119.4(8) . .
C14 C15 H15 120.3 . .
C16 C15 H15 120.3 . .
C15 C16 C17 118.7(8) . .
C15 C16 H16 120.7 . .
C17 C16 H16 120.7 . .
C18 C17 C16 119.3(8) . .
C18 C17 H17 120.4 . .
C16 C17 H17 120.4 . .
N3 C18 C17 122.4(8) . .
N3 C18 H18 118.8 . .
C17 C18 H18 118.8 . .
N1 C19 C20 122.8(9) . .
N1 C19 H19 118.6 . .
C20 C19 H19 118.6 . .
C19 C20 C21 118.0(10) . .
C19 C20 H20 121.0 . .
C21 C20 H20 121.0 . .
C22 C21 C20 118.6(10) . .
C22 C21 H21 120.7 . .
C20 C21 H21 120.7 . .
C23 C22 C21 120.8(10) . .
C23 C22 H22 119.6 . .
C21 C22 H22 119.6 . .
N1 C23 C22 120.3(9) . .
N1 C23 C24 115.5(7) . .
C22 C23 C24 124.2(9) . .
N2 C24 C25 121.1(8) . .
N2 C24 C23 113.8(7) . .
C25 C24 C23 125.1(7) . .
C11 C25 C24 120.1(8) . .
C11 C25 H25 119.9 . .
C24 C25 H25 119.9 . .
N4 C26 C27 180.000(11) . .
C29 C28 C29 174(4) . 2_656
N5 C29 C28 171(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C1 2.011(10) .
Fe1 C2 2.020(10) .
Fe1 C10 2.021(8) .
Fe1 C5 2.025(10) .
Fe1 C9 2.020(9) .
Fe1 C6 2.035(9) .
Fe1 C3 2.043(10) .
Fe1 C7 2.059(9) .
Fe1 C8 2.057(9) .
Fe1 C4 2.082(11) .
Zn1 N2 2.061(6) 2_655
Zn1 N2 2.061(6) .
Zn1 N1 2.165(6) 2_655
Zn1 N1 2.165(6) .
Zn1 N3 2.211(6) 2_655
Zn1 N3 2.211(6) .
N1 C19 1.340(10) .
N1 C23 1.350(10) .
N2 C24 1.323(9) .
N2 C13 1.339(9) .
N3 C14 1.341(9) .
N3 C18 1.345(9) .
N4 C26 1.04(2) .
N5 C29 1.18(6) .
Cl1 O2 1.256(16) .
Cl1 O1 1.307(9) .
Cl1 O4 1.321(9) .
Cl1 O3 1.241(17) .
C1 C2 1.387(15) .
C1 C5 1.399(16) .
C1 H1 0.9300 .
C2 C3 1.398(16) .
C2 H2 0.9300 .
C3 C4 1.396(16) .
C3 H3 0.9300 .
C4 C5 1.446(16) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.426(12) .
C6 C10 1.439(12) .
C6 H6 0.9300 .
C7 C8 1.402(15) .
C7 H7 0.9300 .
C8 C9 1.417(13) .
C8 H8 0.9300 .
C9 C10 1.436(12) .
C9 H9 0.9300 .
C10 C11 1.496(10) .
C11 C25 1.355(12) .
C11 C12 1.390(11) .
C12 C13 1.397(10) .
C12 H12 0.9300 .
C13 C14 1.509(10) .
C14 C15 1.348(11) .
C15 C16 1.371(12) .
C15 H15 0.9300 .
C16 C17 1.369(12) .
C16 H16 0.9300 .
C17 C18 1.360(11) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.367(14) .
C19 H19 0.9300 .
C20 C21 1.400(18) .
C20 H20 0.9300 .
C21 C22 1.376(16) .
C21 H21 0.9300 .
C22 C23 1.370(13) .
C22 H22 0.9300 .
C23 C24 1.490(13) .
C24 C25 1.384(11) .
C25 H25 0.9300 .
C26 C27 1.32(3) .
C28 C29 1.33(7) .
C28 C29 1.33(7) 2_656
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
N2 Zn1 N1 C19 -10.2(9) 2_655
N2 Zn1 N1 C19 174.2(9) .
N1 Zn1 N1 C19 64.9(8) 2_655
N3 Zn1 N1 C19 -86.9(8) 2_655
N3 Zn1 N1 C19 165.2(7) .
N2 Zn1 N1 C23 170.9(7) 2_655
N2 Zn1 N1 C23 -4.7(7) .
N1 Zn1 N1 C23 -114.0(8) 2_655
N3 Zn1 N1 C23 94.2(7) 2_655
N3 Zn1 N1 C23 -13.7(10) .
N2 Zn1 N2 C24 -131.9(6) 2_655
N1 Zn1 N2 C24 90.9(6) 2_655
N1 Zn1 N2 C24 6.5(6) .
N3 Zn1 N2 C24 -86.8(6) 2_655
N3 Zn1 N2 C24 -178.0(6) .
N2 Zn1 N2 C13 41.3(5) 2_655
N1 Zn1 N2 C13 -95.8(5) 2_655
N1 Zn1 N2 C13 179.7(6) .
N3 Zn1 N2 C13 86.4(5) 2_655
N3 Zn1 N2 C13 -4.7(5) .
N2 Zn1 N3 C14 -174.3(5) 2_655
N2 Zn1 N3 C14 1.1(5) .
N1 Zn1 N3 C14 108.9(5) 2_655
N1 Zn1 N3 C14 10.1(8) .
N3 Zn1 N3 C14 -98.2(5) 2_655
N2 Zn1 N3 C18 11.2(6) 2_655
N2 Zn1 N3 C18 -173.4(6) .
N1 Zn1 N3 C18 -65.6(6) 2_655
N1 Zn1 N3 C18 -164.3(6) .
N3 Zn1 N3 C18 87.3(6) 2_655
C10 Fe1 C1 C2 -161.7(7) .
C5 Fe1 C1 C2 118.3(10) .
C9 Fe1 C1 C2 165.2(11) .
C6 Fe1 C1 C2 -119.0(8) .
C3 Fe1 C1 C2 37.7(7) .
C7 Fe1 C1 C2 -78.4(8) .
C8 Fe1 C1 C2 -47.3(16) .
C4 Fe1 C1 C2 80.4(8) .
C2 Fe1 C1 C5 -118.3(10) .
C10 Fe1 C1 C5 80.1(8) .
C9 Fe1 C1 C5 47.0(15) .
C6 Fe1 C1 C5 122.7(7) .
C3 Fe1 C1 C5 -80.5(7) .
C7 Fe1 C1 C5 163.3(6) .
C8 Fe1 C1 C5 -165.6(12) .
C4 Fe1 C1 C5 -37.8(7) .
C5 C1 C2 C3 0.0(11) .
Fe1 C1 C2 C3 -60.5(7) .
C5 C1 C2 Fe1 60.5(7) .
C10 Fe1 C2 C1 42.4(14) .
C5 Fe1 C2 C1 -38.3(7) .
C9 Fe1 C2 C1 -162.2(13) .
C6 Fe1 C2 C1 78.0(8) .
C3 Fe1 C2 C1 -118.9(11) .
C7 Fe1 C2 C1 121.3(8) .
C8 Fe1 C2 C1 162.5(8) .
C4 Fe1 C2 C1 -82.9(8) .
C1 Fe1 C2 C3 118.9(11) .
C10 Fe1 C2 C3 161.3(9) .
C5 Fe1 C2 C3 80.6(8) .
C9 Fe1 C2 C3 -43.3(18) .
C6 Fe1 C2 C3 -163.1(6) .
C7 Fe1 C2 C3 -119.9(8) .
C8 Fe1 C2 C3 -78.6(9) .
C4 Fe1 C2 C3 35.9(7) .
C1 C2 C3 C4 -0.2(12) .
Fe1 C2 C3 C4 -59.9(8) .
C1 C2 C3 Fe1 59.7(7) .
C1 Fe1 C3 C4 83.6(8) .
C2 Fe1 C3 C4 121.3(10) .
C10 Fe1 C3 C4 -35.4(16) .
C5 Fe1 C3 C4 39.5(7) .
C9 Fe1 C3 C4 -74.4(8) .
C6 Fe1 C3 C4 161.2(10) .
C7 Fe1 C3 C4 -159.1(7) .
C8 Fe1 C3 C4 -117.1(8) .
C1 Fe1 C3 C2 -37.7(7) .
C10 Fe1 C3 C2 -156.7(10) .
C5 Fe1 C3 C2 -81.8(8) .
C9 Fe1 C3 C2 164.3(6) .
C6 Fe1 C3 C2 39.8(14) .
C7 Fe1 C3 C2 79.6(8) .
C8 Fe1 C3 C2 121.6(7) .
C4 Fe1 C3 C2 -121.3(10) .
C2 C3 C4 C5 0.3(12) .
Fe1 C3 C4 C5 -58.0(7) .
C2 C3 C4 Fe1 58.3(8) .
C1 Fe1 C4 C3 -79.9(8) .
C2 Fe1 C4 C3 -36.5(7) .
C10 Fe1 C4 C3 166.8(7) .
C5 Fe1 C4 C3 -117.2(11) .
C9 Fe1 C4 C3 124.0(7) .
C6 Fe1 C4 C3 -157.5(13) .
C7 Fe1 C4 C3 49.9(15) .
C8 Fe1 C4 C3 81.9(8) .
C1 Fe1 C4 C5 37.3(7) .
C2 Fe1 C4 C5 80.7(8) .
C10 Fe1 C4 C5 -76.0(8) .
C9 Fe1 C4 C5 -118.8(7) .
C6 Fe1 C4 C5 -40.3(18) .
C3 Fe1 C4 C5 117.2(11) .
C7 Fe1 C4 C5 167.1(11) .
C8 Fe1 C4 C5 -160.9(7) .
C2 C1 C5 C4 0.2(11) .
Fe1 C1 C5 C4 60.7(7) .
C2 C1 C5 Fe1 -60.5(7) .
C3 C4 C5 C1 -0.3(11) .
Fe1 C4 C5 C1 -59.2(7) .
C3 C4 C5 Fe1 58.9(7) .
C2 Fe1 C5 C1 38.0(7) .
C10 Fe1 C5 C1 -117.5(7) .
C9 Fe1 C5 C1 -160.5(6) .
C6 Fe1 C5 C1 -75.0(8) .
C3 Fe1 C5 C1 81.7(7) .
C7 Fe1 C5 C1 -45.3(14) .
C8 Fe1 C5 C1 167.2(9) .
C4 Fe1 C5 C1 119.7(10) .
C1 Fe1 C5 C4 -119.7(10) .
C2 Fe1 C5 C4 -81.7(8) .
C10 Fe1 C5 C4 122.8(7) .
C9 Fe1 C5 C4 79.9(8) .
C6 Fe1 C5 C4 165.4(7) .
C3 Fe1 C5 C4 -37.9(7) .
C7 Fe1 C5 C4 -165.0(11) .
C8 Fe1 C5 C4 47.5(13) .
C1 Fe1 C6 C7 124.6(7) .
C2 Fe1 C6 C7 83.5(8) .
C10 Fe1 C6 C7 -117.2(9) .
C5 Fe1 C6 C7 165.3(7) .
C9 Fe1 C6 C7 -79.1(7) .
C3 Fe1 C6 C7 54.8(14) .
C8 Fe1 C6 C7 -35.5(6) .
C4 Fe1 C6 C7 -164.1(13) .
C1 Fe1 C6 C10 -118.3(6) .
C2 Fe1 C6 C10 -159.3(6) .
C5 Fe1 C6 C10 -77.5(7) .
C9 Fe1 C6 C10 38.1(5) .
C3 Fe1 C6 C10 171.9(10) .
C7 Fe1 C6 C10 117.2(9) .
C8 Fe1 C6 C10 81.6(6) .
C4 Fe1 C6 C10 -47.0(16) .
C10 C6 C7 C8 -1.9(10) .
Fe1 C6 C7 C8 57.8(7) .
C10 C6 C7 Fe1 -59.7(6) .
C1 Fe1 C7 C8 164.4(6) .
C2 Fe1 C7 C8 122.4(6) .
C10 Fe1 C7 C8 -82.8(6) .
C5 Fe1 C7 C8 -161.6(11) .
C9 Fe1 C7 C8 -37.7(5) .
C6 Fe1 C7 C8 -122.2(8) .
C3 Fe1 C7 C8 80.2(7) .
C4 Fe1 C7 C8 44.5(14) .
C1 Fe1 C7 C6 -73.5(7) .
C2 Fe1 C7 C6 -115.5(7) .
C10 Fe1 C7 C6 39.4(6) .
C5 Fe1 C7 C6 -39.5(15) .
C9 Fe1 C7 C6 84.4(6) .
C3 Fe1 C7 C6 -157.6(7) .
C8 Fe1 C7 C6 122.2(8) .
C4 Fe1 C7 C6 166.7(11) .
C6 C7 C8 C9 1.0(11) .
Fe1 C7 C8 C9 58.1(6) .
C6 C7 C8 Fe1 -57.1(6) .
C1 Fe1 C8 C7 -41.7(15) .
C2 Fe1 C8 C7 -77.1(8) .
C10 Fe1 C8 C7 81.0(6) .
C5 Fe1 C8 C7 163.8(10) .
C9 Fe1 C8 C7 119.5(8) .
C6 Fe1 C8 C7 36.3(5) .
C3 Fe1 C8 C7 -119.3(7) .
C4 Fe1 C8 C7 -161.3(6) .
C1 Fe1 C8 C9 -161.3(12) .
C2 Fe1 C8 C9 163.3(7) .
C10 Fe1 C8 C9 -38.6(6) .
C5 Fe1 C8 C9 44.2(14) .
C6 Fe1 C8 C9 -83.2(6) .
C3 Fe1 C8 C9 121.1(7) .
C7 Fe1 C8 C9 -119.5(8) .
C4 Fe1 C8 C9 79.2(8) .
C7 C8 C9 C10 0.3(10) .
Fe1 C8 C9 C10 59.6(6) .
C7 C8 C9 Fe1 -59.2(7) .
C1 Fe1 C9 C8 164.0(11) .
C2 Fe1 C9 C8 -46.6(18) .
C10 Fe1 C9 C8 118.8(9) .
C5 Fe1 C9 C8 -162.0(7) .
C6 Fe1 C9 C8 80.8(7) .
C3 Fe1 C9 C8 -79.3(9) .
C7 Fe1 C9 C8 37.0(6) .
C4 Fe1 C9 C8 -119.2(8) .
C1 Fe1 C9 C10 45.2(14) .
C2 Fe1 C9 C10 -165.4(14) .
C5 Fe1 C9 C10 79.2(7) .
C6 Fe1 C9 C10 -38.0(5) .
C3 Fe1 C9 C10 162.0(6) .
C7 Fe1 C9 C10 -81.8(6) .
C8 Fe1 C9 C10 -118.8(9) .
C4 Fe1 C9 C10 122.0(6) .
C8 C9 C10 C6 -1.5(9) .
Fe1 C9 C10 C6 59.2(6) .
C8 C9 C10 C11 -179.7(7) .
Fe1 C9 C10 C11 -119.0(8) .
C8 C9 C10 Fe1 -60.7(6) .
C7 C6 C10 C9 2.0(9) .
Fe1 C6 C10 C9 -58.8(6) .
C7 C6 C10 C11 -179.8(7) .
Fe1 C6 C10 C11 119.4(8) .
C7 C6 C10 Fe1 60.9(6) .
C1 Fe1 C10 C9 -161.3(6) .
C2 Fe1 C10 C9 168.3(10) .
C5 Fe1 C10 C9 -119.4(7) .
C6 Fe1 C10 C9 119.3(7) .
C3 Fe1 C10 C9 -51.1(13) .
C7 Fe1 C10 C9 80.6(6) .
C8 Fe1 C10 C9 37.7(6) .
C4 Fe1 C10 C9 -77.5(7) .
C1 Fe1 C10 C6 79.4(7) .
C2 Fe1 C10 C6 49.0(11) .
C5 Fe1 C10 C6 121.3(6) .
C9 Fe1 C10 C6 -119.3(7) .
C3 Fe1 C10 C6 -170.4(11) .
C7 Fe1 C10 C6 -38.7(6) .
C8 Fe1 C10 C6 -81.6(6) .
C4 Fe1 C10 C6 163.2(6) .
C1 Fe1 C10 C11 -41.9(10) .
C2 Fe1 C10 C11 -72.3(14) .
C5 Fe1 C10 C11 0.1(10) .
C9 Fe1 C10 C11 119.4(10) .
C6 Fe1 C10 C11 -121.3(10) .
C3 Fe1 C10 C11 68.4(15) .
C7 Fe1 C10 C11 -160.0(9) .
C8 Fe1 C10 C11 157.1(10) .
C4 Fe1 C10 C11 41.9(10) .
C9 C10 C11 C25 8.7(12) .
C6 C10 C11 C25 -169.2(8) .
Fe1 C10 C11 C25 -79.4(10) .
C9 C10 C11 C12 -170.5(8) .
C6 C10 C11 C12 11.6(12) .
Fe1 C10 C11 C12 101.4(9) .
C25 C11 C12 C13 -2.4(11) .
C10 C11 C12 C13 176.9(7) .
C24 N2 C13 C12 2.5(11) .
Zn1 N2 C13 C12 -170.7(5) .
C24 N2 C13 C14 -179.4(7) .
Zn1 N2 C13 C14 7.4(8) .
C11 C12 C13 N2 -1.3(10) .
C11 C12 C13 C14 -179.2(7) .
C18 N3 C14 C15 -0.1(10) .
Zn1 N3 C14 C15 -175.1(6) .
C18 N3 C14 C13 177.2(6) .
Zn1 N3 C14 C13 2.2(7) .
N2 C13 C14 N3 -6.1(9) .
C12 C13 C14 N3 172.0(6) .
N2 C13 C14 C15 171.3(7) .
C12 C13 C14 C15 -10.7(11) .
N3 C14 C15 C16 0.4(12) .
C13 C14 C15 C16 -176.7(7) .
C14 C15 C16 C17 -1.1(12) .
C15 C16 C17 C18 1.6(12) .
C14 N3 C18 C17 0.6(11) .
Zn1 N3 C18 C17 174.9(6) .
C16 C17 C18 N3 -1.3(12) .
C23 N1 C19 C20 -3.9(18) .
Zn1 N1 C19 C20 177.3(11) .
N1 C19 C20 C21 4(2) .
C19 C20 C21 C22 -3(3) .
C20 C21 C22 C23 2(3) .
C19 N1 C23 C22 3.4(17) .
Zn1 N1 C23 C22 -177.7(11) .
C19 N1 C23 C24 -176.3(9) .
Zn1 N1 C23 C24 2.7(11) .
C21 C22 C23 N1 -3(2) .
C21 C22 C23 C24 176.9(16) .
C13 N2 C24 C25 0.0(12) .
Zn1 N2 C24 C25 173.2(7) .
C13 N2 C24 C23 179.8(7) .
Zn1 N2 C24 C23 -6.9(10) .
N1 C23 C24 N2 2.5(13) .
C22 C23 C24 N2 -177.1(12) .
N1 C23 C24 C25 -177.7(9) .
C22 C23 C24 C25 2.7(19) .
C12 C11 C25 C24 4.8(13) .
C10 C11 C25 C24 -174.4(8) .
N2 C24 C25 C11 -3.7(14) .
C23 C24 C25 C11 176.4(9) .
C29 C28 C29 N5 23(26) 2_656
