#------------------------------------------------------------------------------
#$Date: 2021-11-30 12:34:10 +0200 (Tue, 30 Nov 2021) $
#$Revision: 270941 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/54/1565458.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_1565458
loop_
_publ_author_name
'Maranha, Filipy Gobbo'
'dos Santos Silva, Graciela Aparecida'
'Bortoluzzi, Adailton J.'
'Nordlander, Ebbe'
'Peralta, Rosely A.'
'Neves, Ademir'
_publ_section_title
;
 A new heteropentanuclear complex containing the [Fe2IIIZn3II(μ-OH)3]
 structural motif as a model for purple acid phosphatases
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119280
_journal_paper_doi               10.1016/j.ica.2019.119280
_journal_volume                  502
_journal_year                    2020
_chemical_formula_moiety
;
C87 H103 Fe2 N14 O7 Zn3, 5(Cl O4), C2 H3 N, C7 H8, 1.5(H2 O)
;
_chemical_formula_sum            'C87 H107 Cl5 Fe2 N15 O28.5 Zn3'
_chemical_formula_weight         2303.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 111.2860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4012(15)
_cell_length_b                   44.515(5)
_cell_length_c                   16.5153(17)
_cell_measurement_reflns_used    9784
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.35
_cell_volume                     9865.2(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0279
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            75370
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.407
_diffrn_reflns_theta_min         1.585
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker APEX2, SAINT and SADABS, version 2011.8-0; Bruker AXS Inc., 
Madison, Wisconsin, USA
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       Plate
_exptl_crystal_F_000             4756
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.376
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1282
_refine_ls_number_reflns         18147
_refine_ls_number_restraints     184
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0422P)²+44.8071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1450
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15378
_reflns_number_total             18147
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-502-119280.cif
_cod_data_source_block           Complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C87 H107 Cl5 Fe2 N15 O28.50 Zn3'
_cod_database_code               1565458
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.741
_shelx_estimated_absorpt_t_max   0.953
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.64449(5) 0.64283(2) 0.17220(4) 0.02240(15) Uani 1 1 d . . . . .
Zn1 Zn 0.67026(4) 0.71160(2) 0.16145(4) 0.03325(15) Uani 1 1 d . . . . .
Fe1' Fe 0.73915(4) 0.60156(2) 0.01356(4) 0.02020(14) Uani 1 1 d . . . . .
Zn1' Zn 0.58082(4) 0.59788(2) -0.17248(3) 0.02500(13) Uani 1 1 d . . . . .
Zn2 Zn 0.87261(4) 0.53793(2) 0.35239(3) 0.02529(13) Uani 1 1 d . . . . .
O1 O 0.6766(2) 0.62877(7) 0.07219(19) 0.0249(7) Uani 1 1 d . . . . .
H1O H 0.657710 0.642939 0.034458 0.030 Uiso 1 1 d R U . . .
O2 O 0.7423(2) 0.67444(7) 0.2156(2) 0.0302(8) Uani 1 1 d . . . . .
H2O H 0.799322 0.674110 0.260528 0.036 Uiso 1 1 d R U . . .
O10 O 0.5761(2) 0.67808(7) 0.0910(2) 0.0290(7) Uani 1 1 d . . . . .
O20 O 0.7034(2) 0.60952(7) 0.24509(19) 0.0250(7) Uani 1 1 d . . . . .
O2' O 0.6215(2) 0.57900(7) -0.0543(2) 0.0256(7) Uani 1 1 d . . . . .
H2' H 0.614703 0.560299 -0.049226 0.031 Uiso 1 1 d R U . . .
O10' O 0.6738(2) 0.63004(6) -0.09425(19) 0.0232(7) Uani 1 1 d . . . . .
O20' O 0.8057(2) 0.57817(7) 0.11556(19) 0.0232(7) Uani 1 1 d . . . . .
N1 N 0.4947(3) 0.62301(9) 0.1239(2) 0.0279(9) Uani 1 1 d . . . . .
C2 C 0.4506(4) 0.62307(11) 0.0268(3) 0.0296(11) Uani 1 1 d . . . . .
H2A H 0.385262 0.612807 0.008452 0.036 Uiso 1 1 calc R U . . .
H2B H 0.494330 0.611026 0.004822 0.036 Uiso 1 1 calc R U . . .
C3 C 0.5647(5) 0.72808(11) -0.0216(3) 0.0439(14) Uani 1 1 d . . . . .
H3A H 0.628242 0.719541 -0.021569 0.053 Uiso 1 1 calc R U . . .
H3B H 0.542254 0.743227 -0.068635 0.053 Uiso 1 1 calc R U . . .
N4 N 0.5842(4) 0.74359(10) 0.0633(3) 0.0517(14) Uani 1 1 d . . . . .
C5 C 0.4901(6) 0.75392(16) 0.0727(4) 0.071(2) Uani 1 1 d . . . . .
H5A H 0.434255 0.751060 0.016672 0.086 Uiso 1 1 calc R U . . .
H5B H 0.495509 0.775681 0.085982 0.086 Uiso 1 1 calc R U . . .
C6 C 0.8133(3) 0.59714(11) 0.4205(3) 0.0259(10) Uani 1 1 d . . . . .
H6A H 0.817557 0.619330 0.419676 0.031 Uiso 1 1 calc R U . . .
H6B H 0.838295 0.590571 0.482007 0.031 Uiso 1 1 calc R U . . .
N7 N 0.8773(3) 0.58407(8) 0.3761(2) 0.0230(8) Uani 1 1 d . . . . .
H7 H 0.861858 0.594971 0.321113 0.028 Uiso 1 1 d R U . . .
C8 C 0.9847(3) 0.59071(10) 0.4242(3) 0.0266(10) Uani 1 1 d . . . . .
H8A H 1.001988 0.586561 0.486812 0.032 Uiso 1 1 calc R U . . .
H8B H 0.997993 0.612213 0.417424 0.032 Uiso 1 1 calc R U . . .
C9 C 1.0477(3) 0.57153(11) 0.3892(3) 0.0304(11) Uani 1 1 d . . . . .
H9A H 1.033987 0.576585 0.327521 0.036 Uiso 1 1 calc R U . . .
H9B H 1.119254 0.575178 0.422630 0.036 Uiso 1 1 calc R U . . .
N10 N 1.0229(3) 0.53944(9) 0.3970(3) 0.0299(9) Uani 1 1 d . . . . .
H10A H 1.049852 0.534124 0.450203 0.036 Uiso 1 1 d R U . . .
H10B H 1.044937 0.527289 0.366286 0.036 Uiso 1 1 d R U . . .
C11 C 0.4356(3) 0.65357(11) -0.0166(3) 0.0286(10) Uani 1 1 d . . . . .
C12 C 0.5008(4) 0.67823(10) 0.0119(3) 0.0281(10) Uani 1 1 d . . . . .
C13 C 0.4887(4) 0.70340(10) -0.0421(3) 0.0336(12) Uani 1 1 d . . . . .
C14 C 0.4070(4) 0.70444(12) -0.1209(3) 0.0410(13) Uani 1 1 d . . . . .
H14 H 0.398114 0.721682 -0.156811 0.049 Uiso 1 1 calc R U . . .
C15 C 0.3388(4) 0.68110(12) -0.1481(3) 0.0407(14) Uani 1 1 d . . . . .
C16 C 0.3547(4) 0.65601(11) -0.0957(3) 0.0351(12) Uani 1 1 d . . . . .
H16 H 0.308974 0.639767 -0.113847 0.042 Uiso 1 1 calc R U . . .
C17 C 0.2504(5) 0.68280(13) -0.2335(4) 0.0573(19) Uani 1 1 d . . . . .
H17A H 0.215152 0.663517 -0.244438 0.086 Uiso 1 1 d R U . . .
H17B H 0.274032 0.687189 -0.280837 0.086 Uiso 1 1 d R U . . .
H17C H 0.204932 0.698735 -0.230119 0.086 Uiso 1 1 d R U . . .
C20 C 0.5062(4) 0.59060(11) 0.1511(3) 0.0320(11) Uani 1 1 d . . . . .
H20A H 0.545294 0.580219 0.121020 0.038 Uiso 1 1 calc R U . . .
H20B H 0.439386 0.581213 0.131588 0.038 Uiso 1 1 calc R U . . .
C21 C 0.5567(3) 0.58559(11) 0.2478(3) 0.0300(11) Uani 1 1 d . . . . .
C22 C 0.6563(3) 0.59440(10) 0.2891(3) 0.0246(10) Uani 1 1 d . . . . .
C23 C 0.7064(3) 0.58767(10) 0.3775(3) 0.0263(10) Uani 1 1 d . . . . .
C24 C 0.6562(4) 0.57240(11) 0.4225(3) 0.0308(11) Uani 1 1 d . . . . .
H24 H 0.690525 0.567928 0.482163 0.037 Uiso 1 1 calc R U . . .
C25 C 0.5571(4) 0.56340(13) 0.3830(3) 0.0357(12) Uani 1 1 d . . . . .
C26 C 0.5088(4) 0.57038(12) 0.2955(3) 0.0347(11) Uani 1 1 d . . . . .
H26 H 0.441138 0.564602 0.267397 0.042 Uiso 1 1 calc R U . . .
C27 C 0.5069(4) 0.54614(16) 0.4341(4) 0.0535(17) Uani 1 1 d . . . . .
H27A H 0.528566 0.525122 0.439470 0.080 Uiso 1 1 d R U . . .
H27B H 0.434509 0.547121 0.403903 0.080 Uiso 1 1 d R U . . .
H27C H 0.524780 0.554981 0.492150 0.080 Uiso 1 1 d R U . . .
C30 C 0.4266(4) 0.63914(12) 0.1578(3) 0.0351(12) Uani 1 1 d . . . . .
H30A H 0.374633 0.625086 0.160827 0.042 Uiso 1 1 calc R U . . .
H30B H 0.392967 0.655528 0.117202 0.042 Uiso 1 1 calc R U . . .
C31 C 0.4809(4) 0.65215(14) 0.2466(4) 0.0432(14) Uani 1 1 d . . . . .
N32 N 0.5788(3) 0.65679(9) 0.2675(3) 0.0320(9) Uani 1 1 d . . . . .
C33 C 0.6327(4) 0.66783(13) 0.3466(3) 0.0419(13) Uani 1 1 d . . . . .
H33 H 0.702300 0.670786 0.361662 0.050 Uiso 1 1 calc R U . . .
C34 C 0.5903(6) 0.6749(2) 0.4055(5) 0.079(3) Uani 1 1 d . . . . .
H34 H 0.630081 0.682320 0.461225 0.095 Uiso 1 1 calc R U . . .
C35 C 0.4904(7) 0.6712(3) 0.3840(6) 0.113(4) Uani 1 1 d . . . . .
H35 H 0.459549 0.676578 0.423890 0.136 Uiso 1 1 calc R U . . .
C36 C 0.4338(6) 0.6594(2) 0.3029(5) 0.088(3) Uani 1 1 d . . . . .
H36 H 0.364066 0.656493 0.286815 0.105 Uiso 1 1 calc R U . . .
C40 C 0.6544(6) 0.76878(13) 0.0699(5) 0.076(3) Uani 1 1 d . . . . .
H40A H 0.651025 0.783132 0.114514 0.091 Uiso 1 1 calc R U . . .
H40B H 0.633050 0.779532 0.013565 0.091 Uiso 1 1 calc R U . . .
C41 C 0.7597(6) 0.75859(12) 0.0929(4) 0.061(2) Uani 1 1 d . . . . .
N42 N 0.7867(4) 0.73372(10) 0.1416(3) 0.0437(12) Uani 1 1 d . . . . .
C43 C 0.8817(4) 0.72463(13) 0.1681(4) 0.0439(14) Uani 1 1 d . . . . .
H43 H 0.900465 0.707046 0.202908 0.053 Uiso 1 1 calc R U . . .
C44 C 0.9534(6) 0.73973(16) 0.1471(4) 0.065(2) Uani 1 1 d . . . . .
H44 H 1.020220 0.732704 0.166582 0.078 Uiso 1 1 calc R U . . .
C45 C 0.9257(8) 0.7652(2) 0.0971(5) 0.090(3) Uani 1 1 d . . . . .
H45 H 0.973558 0.776254 0.082063 0.108 Uiso 1 1 calc R U . . .
C46 C 0.8288(8) 0.77458(16) 0.0692(5) 0.091(3) Uani 1 1 d . . . . .
H46 H 0.808725 0.791957 0.033691 0.109 Uiso 1 1 calc R U . . .
C50 C 0.4667(5) 0.73773(16) 0.1423(5) 0.066(2) Uani 1 1 d . . . . .
H50A H 0.465970 0.715863 0.131182 0.079 Uiso 1 1 calc R U . . .
H50B H 0.398969 0.743551 0.138793 0.079 Uiso 1 1 calc R U . . .
C51 C 0.5400(5) 0.74400(14) 0.2342(4) 0.0538(17) Uani 1 1 d . . . . .
N52 N 0.6332(3) 0.73340(9) 0.2544(3) 0.0393(11) Uani 1 1 d . . . . .
C53 C 0.7016(4) 0.73977(12) 0.3339(3) 0.0394(13) Uani 1 1 d . . . . .
H53 H 0.767384 0.732276 0.348313 0.047 Uiso 1 1 calc R U . . .
C54 C 0.6802(5) 0.75648(14) 0.3942(4) 0.0525(16) Uani 1 1 d . . . . .
H54 H 0.730519 0.760709 0.448980 0.063 Uiso 1 1 calc R U . . .
C55 C 0.5855(6) 0.76704(17) 0.3749(5) 0.069(2) Uani 1 1 d . . . . .
H55 H 0.568784 0.778508 0.416191 0.083 Uiso 1 1 calc R U . . .
C56 C 0.5137(5) 0.76069(17) 0.2935(5) 0.069(2) Uani 1 1 d . . . . .
H56 H 0.447332 0.767759 0.278761 0.083 Uiso 1 1 calc R U . . .
N1' N 0.8690(3) 0.63116(8) 0.0372(2) 0.0226(8) Uani 1 1 d . . . . .
C2' C 0.8421(3) 0.66364(9) 0.0322(3) 0.0255(10) Uani 1 1 d . . . . .
H2'1 H 0.904442 0.675514 0.049863 0.031 Uiso 1 1 calc R U . . .
H2'2 H 0.810398 0.667615 0.075185 0.031 Uiso 1 1 calc R U . . .
C3' C 0.5306(4) 0.65908(10) -0.2448(3) 0.0351(12) Uani 1 1 d . . . . .
H3'1 H 0.485380 0.656190 -0.212365 0.042 Uiso 1 1 calc R U . . .
H3'2 H 0.497287 0.672951 -0.293612 0.042 Uiso 1 1 calc R U . . .
N4' N 0.5455(3) 0.62950(9) -0.2811(3) 0.0324(9) Uani 1 1 d . . . . .
C5' C 0.6204(4) 0.63110(12) -0.3240(3) 0.0401(13) Uani 1 1 d . . . . .
H5'1 H 0.641110 0.652277 -0.324776 0.048 Uiso 1 1 calc R U . . .
H5'2 H 0.588700 0.624389 -0.385098 0.048 Uiso 1 1 calc R U . . .
C6' C 0.8627(3) 0.51855(10) 0.1687(3) 0.0260(10) Uani 1 1 d . . . . .
H6'1 H 0.818305 0.514875 0.107861 0.031 Uiso 1 1 calc R U . . .
H6'2 H 0.898020 0.499562 0.192279 0.031 Uiso 1 1 calc R U . . .
N7' N 0.8014(3) 0.52761(8) 0.2209(2) 0.0241(8) Uani 1 1 d . . . . .
H7' H 0.771605 0.544842 0.198968 0.029 Uiso 1 1 d R U . . .
C8' C 0.7274(4) 0.50382(10) 0.2187(3) 0.0293(10) Uani 1 1 d . . . . .
H8'1 H 0.760345 0.483923 0.228599 0.035 Uiso 1 1 calc R U . . .
H8'2 H 0.673370 0.503565 0.160735 0.035 Uiso 1 1 calc R U . . .
C9' C 0.6840(4) 0.50969(11) 0.2875(3) 0.0321(11) Uani 1 1 d . . . . .
H9'1 H 0.643317 0.528242 0.273471 0.038 Uiso 1 1 calc R U . . .
H9'2 H 0.640397 0.492772 0.289849 0.038 Uiso 1 1 calc R U . . .
N10' N 0.7668(3) 0.51304(9) 0.3728(2) 0.0288(9) Uani 1 1 d . . . . .
H10C H 0.744338 0.519551 0.416364 0.035 Uiso 1 1 d R U . . .
H10D H 0.795398 0.495334 0.393439 0.035 Uiso 1 1 d R U . . .
C11' C 0.7736(4) 0.67502(10) -0.0548(3) 0.0277(10) Uani 1 1 d . . . . .
C12' C 0.6915(3) 0.65889(9) -0.1110(3) 0.0245(10) Uani 1 1 d . . . . .
C13' C 0.6255(4) 0.67356(10) -0.1852(3) 0.0305(11) Uani 1 1 d . . . . .
C14' C 0.6449(4) 0.70315(11) -0.2019(3) 0.0389(13) Uani 1 1 d . . . . .
H14' H 0.599747 0.712779 -0.252143 0.047 Uiso 1 1 calc R U . . .
C15' C 0.7271(4) 0.71921(11) -0.1487(4) 0.0418(14) Uani 1 1 d . . . . .
C16' C 0.7904(4) 0.70447(10) -0.0761(3) 0.0341(12) Uani 1 1 d . . . . .
H16' H 0.847850 0.714759 -0.038870 0.041 Uiso 1 1 calc R U . . .
C17' C 0.7446(5) 0.75171(12) -0.1683(4) 0.0589(19) Uani 1 1 d . . . . .
H17D H 0.698952 0.764890 -0.152960 0.088 Uiso 1 1 d R U . . .
H17E H 0.732612 0.753784 -0.230308 0.088 Uiso 1 1 d R U . . .
H17F H 0.813553 0.757358 -0.134177 0.088 Uiso 1 1 d R U . . .
C20' C 0.9383(3) 0.62616(10) 0.1294(3) 0.0253(10) Uani 1 1 d . . . . .
H20C H 0.903688 0.632040 0.169010 0.030 Uiso 1 1 calc R U . . .
H20D H 0.996940 0.639454 0.141725 0.030 Uiso 1 1 calc R U . . .
C21' C 0.9738(3) 0.59425(10) 0.1489(3) 0.0246(10) Uani 1 1 d . . . . .
C22' C 0.9038(3) 0.57186(10) 0.1450(3) 0.0220(9) Uani 1 1 d . . . . .
C23' C 0.9378(3) 0.54234(10) 0.1705(3) 0.0256(10) Uani 1 1 d . . . . .
C24' C 1.0386(3) 0.53617(11) 0.1973(3) 0.0272(10) Uani 1 1 d . . . . .
H24' H 1.060875 0.516281 0.214702 0.033 Uiso 1 1 calc R U . . .
C25' C 1.1090(4) 0.55816(12) 0.1996(3) 0.0314(11) Uani 1 1 d . . . . .
C26' C 1.0740(3) 0.58720(11) 0.1748(3) 0.0280(10) Uani 1 1 d . . . . .
H26' H 1.120159 0.602560 0.175725 0.034 Uiso 1 1 calc R U . . .
C27' C 1.2190(4) 0.55094(14) 0.2305(4) 0.0424(13) Uani 1 1 d . . . . .
H27D H 1.255866 0.568769 0.224437 0.064 Uiso 1 1 d R U . . .
H27E H 1.230079 0.534525 0.195540 0.064 Uiso 1 1 d R U . . .
H27F H 1.242341 0.544863 0.291692 0.064 Uiso 1 1 d R U . . .
C30' C 0.9200(4) 0.62422(10) -0.0244(3) 0.0292(10) Uani 1 1 d . . . . .
H30C H 0.991223 0.629830 0.002243 0.035 Uiso 1 1 calc R U . . .
H30D H 0.889735 0.636252 -0.077972 0.035 Uiso 1 1 calc R U . . .
C31' C 0.9116(4) 0.59127(11) -0.0472(3) 0.0332(11) Uani 1 1 d . . . . .
N32' N 0.8287(3) 0.57760(8) -0.0476(2) 0.0237(8) Uani 1 1 d . . . . .
C33' C 0.8175(4) 0.54799(11) -0.0664(3) 0.0309(11) Uani 1 1 d . . . . .
H33' H 0.759445 0.538170 -0.065145 0.037 Uiso 1 1 calc R U . . .
C34' C 0.8853(5) 0.53160(13) -0.0869(4) 0.0513(16) Uani 1 1 d . . . . .
H34' H 0.874193 0.510885 -0.100935 0.062 Uiso 1 1 calc R U . . .
C35' C 0.9703(6) 0.54554(17) -0.0871(6) 0.084(3) Uani 1 1 d . . . . .
H35' H 1.019138 0.534504 -0.100703 0.101 Uiso 1 1 calc R U . . .
C36' C 0.9842(5) 0.57588(15) -0.0672(5) 0.069(2) Uani 1 1 d . . . . .
H36' H 1.042369 0.585914 -0.067187 0.082 Uiso 1 1 calc R U . . .
C40' C 0.4481(4) 0.61856(12) -0.3423(4) 0.0462(15) Uani 1 1 d . . . . .
H40C H 0.459587 0.602081 -0.377853 0.055 Uiso 1 1 calc R U . . .
H40D H 0.413920 0.635083 -0.382093 0.055 Uiso 1 1 calc R U . . .
C41' C 0.3822(4) 0.60742(11) -0.2961(4) 0.0406(13) Uani 1 1 d . . . . .
N42' N 0.4288(3) 0.59465(9) -0.2173(3) 0.0344(10) Uani 1 1 d . . . . .
C43' C 0.3747(4) 0.58175(11) -0.1764(4) 0.0410(13) Uani 1 1 d . . . . .
H43' H 0.407673 0.572766 -0.121204 0.049 Uiso 1 1 calc R U . . .
C44' C 0.2710(4) 0.58111(14) -0.2126(5) 0.0572(19) Uani 1 1 d . . . . .
H44' H 0.233427 0.571500 -0.183158 0.069 Uiso 1 1 calc R U . . .
C45' C 0.2241(4) 0.59470(15) -0.2918(5) 0.063(2) Uani 1 1 d . . . . .
H45' H 0.153443 0.594755 -0.317373 0.075 Uiso 1 1 calc R U . . .
C46' C 0.2798(4) 0.60821(13) -0.3339(4) 0.0528(17) Uani 1 1 d . . . . .
H46' H 0.248107 0.617937 -0.388159 0.063 Uiso 1 1 calc R U . . .
C50' C 0.7124(4) 0.61204(13) -0.2794(3) 0.0414(13) Uani 1 1 d . . . . .
H50C H 0.761949 0.616131 -0.306689 0.050 Uiso 1 1 calc R U . . .
H50D H 0.742182 0.618162 -0.217659 0.050 Uiso 1 1 calc R U . . .
C51' C 0.6918(4) 0.57880(12) -0.2836(3) 0.0353(12) Uani 1 1 d . . . . .
N52' N 0.6326(3) 0.56897(9) -0.2420(2) 0.0308(9) Uani 1 1 d . . . . .
C53' C 0.6075(4) 0.53969(11) -0.2479(3) 0.0359(12) Uani 1 1 d . . . . .
H53' H 0.565194 0.532810 -0.219000 0.043 Uiso 1 1 calc R U . . .
C54' C 0.6406(4) 0.51934(13) -0.2941(4) 0.0497(16) Uani 1 1 d . . . . .
H54' H 0.620125 0.498919 -0.298497 0.060 Uiso 1 1 calc R U . . .
C55' C 0.7038(5) 0.52927(15) -0.3336(4) 0.0558(18) Uani 1 1 d . . . . .
H55' H 0.729657 0.515607 -0.364271 0.067 Uiso 1 1 calc R U . . .
C56' C 0.7296(5) 0.55942(14) -0.3284(4) 0.0467(14) Uani 1 1 d . . . . .
H56' H 0.773176 0.566582 -0.355650 0.056 Uiso 1 1 calc R U . . .
Cl2 Cl 0.69386(8) 0.45194(3) 0.47341(8) 0.0299(3) Uani 1 1 d . . . . .
O5P O 0.7751(3) 0.45148(8) 0.4418(2) 0.0373(8) Uani 1 1 d . . . . .
O6P O 0.6023(3) 0.45577(11) 0.4015(3) 0.0610(12) Uani 1 1 d . . . . .
O7P O 0.6910(3) 0.42388(9) 0.5142(3) 0.0484(10) Uani 1 1 d . . . . .
O8P O 0.7095(4) 0.47571(11) 0.5331(4) 0.0766(16) Uani 1 1 d . . . . .
Cl3 Cl 1.02777(8) 0.46046(3) 0.37838(7) 0.0282(2) Uani 1 1 d . . . . .
O9P O 1.0931(5) 0.46524(12) 0.4649(3) 0.0876(19) Uani 1 1 d . . . . .
O10P O 1.0259(3) 0.42899(9) 0.3613(3) 0.0537(11) Uani 1 1 d . . . . .
O11P O 1.0637(4) 0.47707(10) 0.3231(3) 0.0584(12) Uani 1 1 d . . . . .
O12P O 0.9323(4) 0.47074(12) 0.3690(5) 0.096(2) Uani 1 1 d . . . . .
Cl4 Cl 0.98281(12) 0.68072(3) 0.38954(10) 0.0568(4) Uani 1 1 d . . . . .
O13P O 1.0448(4) 0.66798(10) 0.4687(3) 0.0670(14) Uani 1 1 d . . . . .
O14P O 0.9159(6) 0.7000(2) 0.3959(5) 0.177(5) Uani 1 1 d . . . . .
O15P O 0.9402(3) 0.65886(10) 0.3243(3) 0.0636(13) Uani 1 1 d . . . . .
O16P O 1.0486(7) 0.69956(19) 0.3615(5) 0.163(4) Uani 1 1 d . . . . .
Cl5 Cl 0.66962(14) 0.81347(6) 0.59505(13) 0.0829(6) Uani 1 1 d D . . . .
O17P O 0.5719(10) 0.8086(4) 0.5530(12) 0.124(8) Uani 0.604(15) 1 d D U P A 1
O18P O 0.6878(14) 0.8283(4) 0.6647(9) 0.235(13) Uani 0.604(15) 1 d D U P A 1
O19P O 0.7065(15) 0.8249(5) 0.5364(10) 0.225(10) Uani 0.604(15) 1 d D U P A 1
O20P O 0.7106(12) 0.7852(4) 0.6094(8) 0.239(12) Uani 0.604(15) 1 d D U P A 1
O7PE O 0.5761(9) 0.8118(4) 0.5332(11) 0.060(6) Uani 0.396(15) 1 d D U P A 2
O8PE O 0.6839(11) 0.8444(3) 0.6234(15) 0.121(10) Uani 0.396(15) 1 d D U P A 2
O9PE O 0.7438(9) 0.8060(3) 0.5678(10) 0.064(5) Uiso 0.396(15) 1 d D U P A 2
O2PE O 0.6750(18) 0.7975(6) 0.6680(12) 0.33(2) Uani 0.396(15) 1 d D U P A 2
C3S C 0.9393(7) 0.6560(2) 0.7266(7) 0.316(14) Uiso 1 1 d G . . . .
C4S C 0.9393(7) 0.6547(2) 0.6425(8) 0.157(5) Uiso 1 1 d G . . . .
H4S H 0.984299 0.641720 0.629409 0.188 Uiso 1 1 calc R U . . .
C5S C 0.8733(8) 0.6724(2) 0.5776(5) 0.160(5) Uiso 1 1 d G . . . .
H5S H 0.873260 0.671494 0.520131 0.192 Uiso 1 1 calc R U . . .
C6S C 0.8074(7) 0.6913(2) 0.5968(6) 0.165(6) Uiso 1 1 d G . . . .
H6S H 0.762313 0.703411 0.552450 0.198 Uiso 1 1 calc R U . . .
C7S C 0.8074(7) 0.6926(2) 0.6809(7) 0.186(7) Uiso 1 1 d G . . . .
H7S H 0.762404 0.705554 0.694047 0.223 Uiso 1 1 calc R U . . .
C8S C 0.8734(8) 0.6749(2) 0.7458(5) 0.120(4) Uiso 1 1 d G . . . .
H8S H 0.873442 0.675780 0.803327 0.144 Uiso 1 1 calc R U . . .
C9S C 1.0131(15) 0.6361(5) 0.7890(13) 0.237(9) Uiso 1 1 d . . . . .
H9S1 H 0.978420 0.617921 0.796030 0.356 Uiso 1 1 d R U . . .
H9S2 H 1.044948 0.645823 0.845580 0.356 Uiso 1 1 d R U . . .
H9S3 H 1.063911 0.630724 0.765007 0.356 Uiso 1 1 d R U . . .
N1S N 0.8198(6) 0.83875(14) -0.0229(4) 0.085(2) Uani 1 1 d . . . . .
C10S C 0.7616(6) 0.85042(17) -0.0806(5) 0.0646(19) Uani 1 1 d . . . . .
C11S C 0.6916(6) 0.86529(17) -0.1528(5) 0.072(2) Uani 1 1 d . . . . .
H11A H 0.715360 0.885625 -0.157312 0.108 Uiso 1 1 d R U . . .
H11B H 0.627286 0.866438 -0.145267 0.108 Uiso 1 1 d R U . . .
H11C H 0.683853 0.854044 -0.205851 0.108 Uiso 1 1 d R U . . .
O1W O 1.1691(10) 0.6241(4) -0.0427(11) 0.140(6) Uani 0.5 1 d . . P . .
O2W O 1.1534(17) 0.7716(5) 0.0905(11) 0.174(9) Uani 0.5 1 d . . P . .
O1P O 0.2666(6) 0.51954(13) 0.0473(5) 0.123(3) Uani 1 1 d D . . . .
O2P O 0.3701(5) 0.54033(14) -0.0084(4) 0.117(3) Uani 1 1 d D . . . .
Cl1 Cl 0.26407(19) 0.54723(6) 0.00012(18) 0.0400(6) Uani 0.5 1 d D . P B 1
O3P O 0.2615(6) 0.57433(16) 0.0481(5) 0.047(2) Uani 0.5 1 d D U P B 1
O4P O 0.1852(6) 0.5498(2) -0.0864(5) 0.062(2) Uani 0.5 1 d D U P B 1
Cl1' Cl 0.3821(2) 0.51330(6) 0.05274(18) 0.0493(7) Uani 0.5 1 d D . P B 2
O3P' O 0.4112(7) 0.48266(12) 0.0375(6) 0.139(3) Uani 0.5 1 d D U P B 2
O4P' O 0.4504(15) 0.5167(3) 0.1392(7) 0.163(9) Uani 0.5 1 d D U P B 2
O3W O 0.4112(7) 0.48266(12) 0.0375(6) 0.139(3) Uani 0.5 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'
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'
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'
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
O20 Fe1 O2 103.59(13) . . y
O20 Fe1 O1 95.53(13) . . y
O2 Fe1 O1 100.41(14) . . y
O20 Fe1 O10 177.98(13) . . y
O2 Fe1 O10 78.42(13) . . y
O1 Fe1 O10 84.21(13) . . y
O20 Fe1 N1 94.04(14) . . y
O2 Fe1 N1 156.04(14) . . y
O1 Fe1 N1 93.79(14) . . y
O10 Fe1 N1 83.98(14) . . y
O20 Fe1 N32 88.63(14) . . y
O2 Fe1 N32 88.48(15) . . y
O1 Fe1 N32 168.97(14) . . y
O10 Fe1 N32 91.27(14) . . y
N1 Fe1 N32 75.69(15) . . y
O2 Zn1 N52 107.08(16) . . y
O2 Zn1 O10 77.33(12) . . y
N52 Zn1 O10 117.92(16) . . y
O2 Zn1 N42 98.44(17) . . y
N52 Zn1 N42 109.90(18) . . y
O10 Zn1 N42 131.15(16) . . y
O2 Zn1 N4 160.82(15) . . y
N52 Zn1 N4 90.88(19) . . y
O10 Zn1 N4 88.48(15) . . y
N42 Zn1 N4 81.1(2) . . y
O20' Fe1' O2' 106.25(13) . . y
O20' Fe1' O1 94.25(13) . . y
O2' Fe1' O1 98.25(13) . . y
O20' Fe1' O10' 175.51(12) . . y
O2' Fe1' O10' 78.19(12) . . y
O1 Fe1' O10' 84.35(12) . . y
O20' Fe1' N32' 87.16(13) . . y
O2' Fe1' N32' 91.07(14) . . y
O1 Fe1' N32' 169.76(14) . . y
O10' Fe1' N32' 93.46(13) . . y
O20' Fe1' N1' 92.73(13) . . y
O2' Fe1' N1' 156.92(14) . . y
O1 Fe1' N1' 93.19(13) . . y
O2' Zn1' N52' 104.24(14) . . y
O2' Zn1' N42' 102.64(16) . . y
N52' Zn1' N42' 108.33(16) . . y
O2' Zn1' O10' 77.72(12) . . y
N52' Zn1' O10' 120.25(15) . . y
N42' Zn1' O10' 129.91(14) . . y
O2' Zn1' N4' 164.71(13) . . y
N52' Zn1' N4' 88.20(16) . . y
N42' Zn1' N4' 81.31(17) . . y
O10' Zn1' N4' 88.39(13) . . y
N10' Zn2 N10 137.33(16) . . y
N10' Zn2 N7 119.05(16) . . y
N10 Zn2 N7 86.65(15) . . y
N10' Zn2 N7' 86.41(15) . . y
N10 Zn2 N7' 116.33(16) . . y
N7 Zn2 N7' 112.44(14) . . y
Fe1' O1 Fe1 153.97(17) . . y
Fe1' O1 H1O 100.1 . . ?
Fe1 O1 H1O 105.5 . . ?
Fe1 O2 Zn1 104.40(14) . . y
Fe1 O2 H2O 128.9 . . ?
Zn1 O2 H2O 124.5 . . ?
C12 O10 Fe1 130.7(3) . . ?
C12 O10 Zn1 131.9(3) . . ?
Fe1 O10 Zn1 97.02(12) . . ?
C22 O20 Fe1 122.4(3) . . ?
Fe1' O2' Zn1' 103.34(14) . . y
Fe1' O2' H2' 124.2 . . ?
Zn1' O2' H2' 120.3 . . ?
C12' O10' Zn1' 131.0(3) . . ?
C12' O10' Fe1' 133.0(3) . . ?
Zn1' O10' Fe1' 95.78(12) . . ?
C22' O20' Fe1' 123.7(3) . . ?
C30 N1 C2 108.9(4) . . ?
C30 N1 C20 111.6(4) . . ?
C2 N1 C20 106.3(3) . . ?
C30 N1 Fe1 111.5(3) . . ?
C2 N1 Fe1 111.6(3) . . ?
C20 N1 Fe1 106.9(3) . . ?
N1 C2 C11 116.2(4) . . ?
N1 C2 H2A 108.2 . . ?
C11 C2 H2A 108.2 . . ?
N1 C2 H2B 108.2 . . ?
C11 C2 H2B 108.2 . . ?
H2A C2 H2B 107.4 . . ?
N4 C3 C13 115.0(5) . . ?
N4 C3 H3A 108.5 . . ?
C13 C3 H3A 108.5 . . ?
N4 C3 H3B 108.5 . . ?
C13 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C40 N4 C5 112.3(5) . . ?
C40 N4 C3 107.9(5) . . ?
C5 N4 C3 111.8(5) . . ?
C40 N4 Zn1 104.6(3) . . ?
C5 N4 Zn1 114.7(4) . . ?
C3 N4 Zn1 105.0(3) . . ?
N4 C5 C50 113.5(5) . . ?
N4 C5 H5A 108.9 . . ?
C50 C5 H5A 108.9 . . ?
N4 C5 H5B 108.9 . . ?
C50 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
N7 C6 C23 111.6(4) . . ?
N7 C6 H6A 109.3 . . ?
C23 C6 H6A 109.3 . . ?
N7 C6 H6B 109.3 . . ?
C23 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C6 N7 C8 111.6(3) . . ?
C6 N7 Zn2 119.6(3) . . ?
C8 N7 Zn2 104.6(3) . . ?
C6 N7 H7 106.9 . . ?
C8 N7 H7 103.7 . . ?
Zn2 N7 H7 109.4 . . ?
N7 C8 C9 109.7(4) . . ?
N7 C8 H8A 109.7 . . ?
C9 C8 H8A 109.7 . . ?
N7 C8 H8B 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
N10 C9 C8 108.3(4) . . ?
N10 C9 H9A 110.0 . . ?
C8 C9 H9A 110.0 . . ?
N10 C9 H9B 110.0 . . ?
C8 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
C9 N10 Zn2 105.0(3) . . ?
C9 N10 H10A 108.7 . . ?
Zn2 N10 H10A 113.1 . . ?
C9 N10 H10B 113.2 . . ?
Zn2 N10 H10B 109.5 . . ?
H10A N10 H10B 107.4 . . ?
C16 C11 C12 118.6(4) . . ?
C16 C11 C2 116.0(4) . . ?
C12 C11 C2 125.2(4) . . ?
O10 C12 C13 119.1(4) . . ?
O10 C12 C11 121.3(4) . . ?
C13 C12 C11 119.7(4) . . ?
C14 C13 C12 119.0(5) . . ?
C14 C13 C3 118.8(5) . . ?
C12 C13 C3 122.0(4) . . ?
C15 C14 C13 122.2(5) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C16 C15 C14 117.8(4) . . ?
C16 C15 C17 120.9(5) . . ?
C14 C15 C17 121.3(5) . . ?
C15 C16 C11 122.6(5) . . ?
C15 C16 H16 118.7 . . ?
C11 C16 H16 118.7 . . ?
C15 C17 H17A 109.3 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.6 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C20 C21 114.6(4) . . ?
N1 C20 H20A 108.6 . . ?
C21 C20 H20A 108.6 . . ?
N1 C20 H20B 108.6 . . ?
C21 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C26 C21 C22 119.3(4) . . ?
C26 C21 C20 121.4(4) . . ?
C22 C21 C20 119.1(4) . . ?
O20 C22 C21 120.4(4) . . ?
O20 C22 C23 120.0(4) . . ?
C21 C22 C23 119.6(4) . . ?
C24 C23 C22 119.3(4) . . ?
C24 C23 C6 121.8(4) . . ?
C22 C23 C6 118.9(4) . . ?
C23 C24 C25 122.3(4) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C26 C25 C24 117.5(5) . . ?
C26 C25 C27 122.4(5) . . ?
C24 C25 C27 120.1(5) . . ?
C25 C26 C21 122.1(5) . . ?
C25 C26 H26 119.0 . . ?
C21 C26 H26 119.0 . . ?
C25 C27 H27A 109.6 . . ?
C25 C27 H27B 109.3 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C30 C31 111.9(4) . . ?
N1 C30 H30A 109.2 . . ?
C31 C30 H30A 109.2 . . ?
N1 C30 H30B 109.2 . . ?
C31 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
N32 C31 C36 121.4(5) . . ?
N32 C31 C30 116.0(5) . . ?
C36 C31 C30 122.7(5) . . ?
C31 N32 C33 119.3(5) . . ?
C31 N32 Fe1 117.2(3) . . ?
C33 N32 Fe1 123.4(4) . . ?
N32 C33 C34 121.8(6) . . ?
N32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C33 C34 C35 119.5(6) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C36 119.4(7) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C31 C36 C35 118.6(7) . . ?
C31 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
N4 C40 C41 112.9(5) . . ?
N4 C40 H40A 109.0 . . ?
C41 C40 H40A 109.0 . . ?
N4 C40 H40B 109.0 . . ?
C41 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
N42 C41 C46 120.7(8) . . ?
N42 C41 C40 116.7(6) . . ?
C46 C41 C40 122.5(7) . . ?
C43 N42 C41 119.0(6) . . ?
C43 N42 Zn1 126.5(4) . . ?
C41 N42 Zn1 114.4(5) . . ?
N42 C43 C44 122.7(6) . . ?
N42 C43 H43 118.7 . . ?
C44 C43 H43 118.7 . . ?
C45 C44 C43 118.3(8) . . ?
C45 C44 H44 120.9 . . ?
C43 C44 H44 120.9 . . ?
C46 C45 C44 119.5(8) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C45 C46 C41 119.8(7) . . ?
C45 C46 H46 120.1 . . ?
C41 C46 H46 120.1 . . ?
C5 C50 C51 114.1(6) . . ?
C5 C50 H50A 108.7 . . ?
C51 C50 H50A 108.7 . . ?
C5 C50 H50B 108.7 . . ?
C51 C50 H50B 108.7 . . ?
H50A C50 H50B 107.6 . . ?
N52 C51 C56 121.1(6) . . ?
N52 C51 C50 116.7(5) . . ?
C56 C51 C50 122.2(6) . . ?
C51 N52 C53 118.4(5) . . ?
C51 N52 Zn1 119.3(4) . . ?
C53 N52 Zn1 122.1(4) . . ?
N52 C53 C54 123.0(5) . . ?
N52 C53 H53 118.5 . . ?
C54 C53 H53 118.5 . . ?
C53 C54 C55 119.2(6) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
C54 C55 C56 118.9(6) . . ?
C54 C55 H55 120.6 . . ?
C56 C55 H55 120.6 . . ?
C51 C56 C55 119.5(6) . . ?
C51 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
C30' N1' C2' 110.3(3) . . ?
C30' N1' C20' 110.6(4) . . ?
C2' N1' C20' 105.3(3) . . ?
C30' N1' Fe1' 110.6(3) . . ?
C2' N1' Fe1' 112.5(3) . . ?
C20' N1' Fe1' 107.4(3) . . ?
N1' C2' C11' 116.5(4) . . ?
N1' C2' H2'1 108.2 . . ?
C11' C2' H2'1 108.2 . . ?
N1' C2' H2'2 108.2 . . ?
C11' C2' H2'2 108.2 . . ?
H2'1 C2' H2'2 107.3 . . ?
N4' C3' C13' 114.2(4) . . ?
N4' C3' H3'1 108.7 . . ?
C13' C3' H3'1 108.7 . . ?
N4' C3' H3'2 108.7 . . ?
C13' C3' H3'2 108.7 . . ?
H3'1 C3' H3'2 107.6 . . ?
C40' N4' C5' 111.0(4) . . ?
C40' N4' C3' 109.0(4) . . ?
C5' N4' C3' 112.5(4) . . ?
C40' N4' Zn1' 103.2(3) . . ?
C5' N4' Zn1' 115.3(3) . . ?
C3' N4' Zn1' 105.2(3) . . ?
N4' C5' C50' 113.3(4) . . ?
N4' C5' H5'1 108.9 . . ?
C50' C5' H5'1 108.9 . . ?
N4' C5' H5'2 108.9 . . ?
C50' C5' H5'2 108.9 . . ?
H5'1 C5' H5'2 107.7 . . ?
N7' C6' C23' 111.7(4) . . ?
N7' C6' H6'1 109.3 . . ?
C23' C6' H6'1 109.3 . . ?
N7' C6' H6'2 109.3 . . ?
C23' C6' H6'2 109.3 . . ?
H6'1 C6' H6'2 107.9 . . ?
C8' N7' C6' 111.1(3) . . ?
C8' N7' Zn2 105.0(3) . . ?
C6' N7' Zn2 119.2(3) . . ?
C8' N7' H7' 111.6 . . ?
C6' N7' H7' 107.2 . . ?
Zn2 N7' H7' 102.5 . . ?
N7' C8' C9' 110.3(4) . . ?
N7' C8' H8'1 109.6 . . ?
C9' C8' H8'1 109.6 . . ?
N7' C8' H8'2 109.6 . . ?
C9' C8' H8'2 109.6 . . ?
H8'1 C8' H8'2 108.1 . . ?
N10' C9' C8' 108.9(4) . . ?
N10' C9' H9'1 109.9 . . ?
C8' C9' H9'1 109.9 . . ?
N10' C9' H9'2 109.9 . . ?
C8' C9' H9'2 109.9 . . ?
H9'1 C9' H9'2 108.3 . . ?
C9' N10' Zn2 107.0(3) . . ?
C9' N10' H10C 112.2 . . ?
Zn2 N10' H10C 117.0 . . ?
C9' N10' H10D 111.8 . . ?
Zn2 N10' H10D 106.0 . . ?
H10C N10' H10D 102.7 . . ?
C16' C11' C12' 119.5(4) . . ?
C16' C11' C2' 116.2(4) . . ?
C12' C11' C2' 124.1(4) . . ?
O10' C12' C11' 121.5(4) . . ?
O10' C12' C13' 119.9(4) . . ?
C11' C12' C13' 118.5(4) . . ?
C14' C13' C12' 119.3(4) . . ?
C14' C13' C3' 118.2(4) . . ?
C12' C13' C3' 122.3(4) . . ?
C15' C14' C13' 123.1(5) . . ?
C15' C14' H14' 118.5 . . ?
C13' C14' H14' 118.5 . . ?
C16' C15' C14' 116.6(4) . . ?
C16' C15' C17' 121.9(5) . . ?
C14' C15' C17' 121.5(5) . . ?
C15' C16' C11' 122.9(5) . . ?
C15' C16' H16' 118.6 . . ?
C11' C16' H16' 118.6 . . ?
C15' C17' H17D 109.6 . . ?
C15' C17' H17E 109.4 . . ?
H17D C17' H17E 109.5 . . ?
C15' C17' H17F 109.4 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
N1' C20' C21' 113.9(4) . . ?
N1' C20' H20C 108.8 . . ?
C21' C20' H20C 108.8 . . ?
N1' C20' H20D 108.8 . . ?
C21' C20' H20D 108.8 . . ?
H20C C20' H20D 107.7 . . ?
C26' C21' C22' 120.3(4) . . ?
C26' C21' C20' 121.0(4) . . ?
C22' C21' C20' 118.6(4) . . ?
O20' C22' C21' 120.7(4) . . ?
O20' C22' C23' 120.4(4) . . ?
C21' C22' C23' 118.9(4) . . ?
C24' C23' C22' 119.3(4) . . ?
C24' C23' C6' 122.0(4) . . ?
C22' C23' C6' 118.7(4) . . ?
C23' C24' C25' 122.4(4) . . ?
C23' C24' H24' 118.8 . . ?
C25' C24' H24' 118.8 . . ?
C26' C25' C24' 117.4(4) . . ?
C26' C25' C27' 121.3(5) . . ?
C24' C25' C27' 121.3(5) . . ?
C21' C26' C25' 121.8(4) . . ?
C21' C26' H26' 119.1 . . ?
C25' C26' H26' 119.1 . . ?
C25' C27' H27D 109.5 . . ?
C25' C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C25' C27' H27F 109.4 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
N1' C30' C31' 111.0(4) . . ?
N1' C30' H30C 109.4 . . ?
C31' C30' H30C 109.4 . . ?
N1' C30' H30D 109.4 . . ?
C31' C30' H30D 109.4 . . ?
H30C C30' H30D 108.0 . . ?
N32' C31' C36' 121.5(5) . . ?
N32' C31' C30' 115.7(4) . . ?
C36' C31' C30' 122.8(5) . . ?
C31' N32' C33' 118.5(4) . . ?
C31' N32' Fe1' 116.8(3) . . ?
C33' N32' Fe1' 122.8(3) . . ?
N32' C33' C34' 123.0(5) . . ?
N32' C33' H33' 118.5 . . ?
C34' C33' H33' 118.5 . . ?
C33' C34' C35' 118.7(5) . . ?
C33' C34' H34' 120.7 . . ?
C35' C34' H34' 120.7 . . ?
C34' C35' C36' 119.5(6) . . ?
C34' C35' H35' 120.3 . . ?
C36' C35' H35' 120.3 . . ?
C31' C36' C35' 118.8(6) . . ?
C31' C36' H36' 120.6 . . ?
C35' C36' H36' 120.6 . . ?
N4' C40' C41' 112.2(4) . . ?
N4' C40' H40C 109.2 . . ?
C41' C40' H40C 109.2 . . ?
N4' C40' H40D 109.2 . . ?
C41' C40' H40D 109.2 . . ?
H40C C40' H40D 107.9 . . ?
N42' C41' C46' 121.4(6) . . ?
N42' C41' C40' 116.3(5) . . ?
C46' C41' C40' 122.1(5) . . ?
C43' N42' C41' 119.4(5) . . ?
C43' N42' Zn1' 126.4(4) . . ?
C41' N42' Zn1' 114.2(4) . . ?
N42' C43' C44' 121.7(6) . . ?
N42' C43' H43' 119.2 . . ?
C44' C43' H43' 119.2 . . ?
C45' C44' C43' 118.6(7) . . ?
C45' C44' H44' 120.7 . . ?
C43' C44' H44' 120.7 . . ?
C44' C45' C46' 119.9(6) . . ?
C44' C45' H45' 120.1 . . ?
C46' C45' H45' 120.1 . . ?
C45' C46' C41' 119.0(6) . . ?
C45' C46' H46' 120.5 . . ?
C41' C46' H46' 120.5 . . ?
C51' C50' C5' 113.9(4) . . ?
C51' C50' H50C 108.8 . . ?
C5' C50' H50C 108.8 . . ?
C51' C50' H50D 108.8 . . ?
C5' C50' H50D 108.8 . . ?
H50C C50' H50D 107.7 . . ?
N52' C51' C56' 121.3(5) . . ?
N52' C51' C50' 116.5(5) . . ?
C56' C51' C50' 122.2(5) . . ?
C53' N52' C51' 118.7(5) . . ?
C53' N52' Zn1' 120.5(4) . . ?
C51' N52' Zn1' 120.7(3) . . ?
N52' C53' C54' 122.6(6) . . ?
N52' C53' H53' 118.7 . . ?
C54' C53' H53' 118.7 . . ?
C55' C54' C53' 118.3(6) . . ?
C55' C54' H54' 120.8 . . ?
C53' C54' H54' 120.8 . . ?
C54' C55' C56' 119.5(6) . . ?
C54' C55' H55' 120.3 . . ?
C56' C55' H55' 120.3 . . ?
C51' C56' C55' 119.5(6) . . ?
C51' C56' H56' 120.3 . . ?
C55' C56' H56' 120.3 . . ?
O8P Cl2 O7P 110.6(3) . . ?
O8P Cl2 O6P 110.9(3) . . ?
O7P Cl2 O6P 108.7(2) . . ?
O8P Cl2 O5P 108.6(3) . . ?
O7P Cl2 O5P 109.0(2) . . ?
O6P Cl2 O5P 109.0(3) . . ?
O12P Cl3 O11P 109.4(3) . . ?
O12P Cl3 O9P 109.2(4) . . ?
O11P Cl3 O9P 108.0(3) . . ?
O12P Cl3 O10P 110.6(3) . . ?
O11P Cl3 O10P 111.8(3) . . ?
O9P Cl3 O10P 107.8(3) . . ?
O14P Cl4 O13P 115.0(4) . . ?
O14P Cl4 O15P 112.3(4) . . ?
O13P Cl4 O15P 112.6(3) . . ?
O14P Cl4 O16P 103.1(7) . . ?
O13P Cl4 O16P 105.1(4) . . ?
O15P Cl4 O16P 107.7(4) . . ?
O18P Cl5 O17P 112.7(9) . . ?
O18P Cl5 O19P 116.4(10) . . ?
O17P Cl5 O19P 107.4(9) . . ?
O9PE Cl5 O7PE 115.1(8) . . ?
O18P Cl5 O20P 112.7(9) . . ?
O17P Cl5 O20P 104.2(9) . . ?
O19P Cl5 O20P 102.2(8) . . ?
O9PE Cl5 O2PE 111.6(10) . . ?
O7PE Cl5 O2PE 110.6(10) . . ?
O9PE Cl5 O8PE 107.9(7) . . ?
O7PE Cl5 O8PE 106.3(8) . . ?
O2PE Cl5 O8PE 104.7(10) . . ?
C4S C3S C8S 120.0 . . ?
C4S C3S C9S 114.3(12) . . ?
C8S C3S C9S 125.7(11) . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C7S C6S C5S 120.0 . . ?
C7S C6S H6S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C8S C7S C6S 120.0 . . ?
C8S C7S H7S 120.0 . . ?
C6S C7S H7S 120.0 . . ?
C7S C8S C3S 120.0 . . ?
C7S C8S H8S 120.0 . . ?
C3S C8S H8S 120.0 . . ?
C3S C9S H9S1 108.0 . . ?
C3S C9S H9S2 111.8 . . ?
H9S1 C9S H9S2 109.5 . . ?
C3S C9S H9S3 108.6 . . ?
H9S1 C9S H9S3 109.5 . . ?
H9S2 C9S H9S3 109.5 . . ?
N1S C10S C11S 178.3(10) . . ?
C10S C11S H11A 109.6 . . ?
C10S C11S H11B 109.5 . . ?
H11A C11S H11B 109.5 . . ?
C10S C11S H11C 109.3 . . ?
H11A C11S H11C 109.5 . . ?
H11B C11S H11C 109.5 . . ?
O3P Cl1 O1P 114.4(5) . . ?
O3P Cl1 O4P 107.5(5) . . ?
O1P Cl1 O4P 116.6(5) . . ?
O3P Cl1 O2P 114.8(4) . . ?
O1P Cl1 O2P 92.6(4) . . ?
O4P Cl1 O2P 110.6(4) . . ?
O4P' Cl1' O3P' 97.8(9) . . ?
O4P' Cl1' O2P 116.6(6) . . ?
O3P' Cl1' O2P 125.6(4) . . ?
O4P' Cl1' O1P 110.6(10) . . ?
O3P' Cl1' O1P 119.2(4) . . ?
O2P Cl1' O1P 87.8(4) . . ?
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
Fe1 O20 1.904(3) . y
Fe1 O2 1.935(3) . y
Fe1 O1 1.971(3) . y
Fe1 O10 2.067(3) . y
Fe1 N1 2.195(4) . y
Fe1 N32 2.200(4) . y
Fe1 Zn1 3.0967(9) . y
Fe1 Fe1' 3.8327(9) . y
Zn1 O2 1.984(3) . y
Zn1 N52 2.044(4) . y
Zn1 O10 2.067(3) . y
Zn1 N42 2.071(5) . y
Zn1 N4 2.175(4) . y
Fe1' O20' 1.915(3) . y
Fe1' O2' 1.937(3) . y
Fe1' O1 1.962(3) . y
Fe1' O10' 2.109(3) . y
Fe1' N32' 2.183(4) . y
Fe1' N1' 2.204(4) . y
Fe1' Zn1' 3.0951(8) . y
Zn1' O2' 2.008(3) . y
Zn1' N52' 2.037(4) . y
Zn1' N42' 2.046(4) . y
Zn1' O10' 2.063(3) . y
Zn1' N4' 2.190(4) . y
Zn2 N10' 2.010(4) . y
Zn2 N10 2.019(4) . y
Zn2 N7 2.087(4) . y
Zn2 N7' 2.088(4) . y
O1 H1O 0.8585 . ?
O2 H2O 0.8854 . ?
O10 C12 1.361(5) . ?
O20 C22 1.342(5) . ?
O2' H2' 0.8459 . ?
O10' C12' 1.357(5) . ?
O20' C22' 1.347(5) . ?
N1 C30 1.480(6) . ?
N1 C2 1.495(6) . ?
N1 C20 1.502(6) . ?
C2 C11 1.514(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N4 1.496(7) . ?
C3 C13 1.501(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N4 C40 1.487(9) . ?
N4 C5 1.492(9) . ?
C5 C50 1.495(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N7 1.488(6) . ?
C6 C23 1.503(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N7 C8 1.490(5) . ?
N7 H7 0.9816 . ?
C8 C9 1.505(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N10 1.489(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
N10 H10A 0.8553 . ?
N10 H10B 0.8759 . ?
C11 C16 1.404(6) . ?
C11 C12 1.409(7) . ?
C12 C13 1.403(7) . ?
C13 C14 1.403(7) . ?
C14 C15 1.388(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(7) . ?
C15 C17 1.520(7) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9797 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9802 . ?
C20 C21 1.512(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.396(7) . ?
C21 C22 1.403(6) . ?
C22 C23 1.406(6) . ?
C23 C24 1.388(7) . ?
C24 C25 1.396(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(7) . ?
C25 C27 1.506(7) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9799 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C30 C31 1.505(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N32 1.340(7) . ?
C31 C36 1.375(9) . ?
N32 C33 1.346(6) . ?
C33 C34 1.360(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.361(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(10) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C40 C41 1.495(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 N42 1.341(7) . ?
C41 C46 1.390(11) . ?
N42 C43 1.338(8) . ?
C43 C44 1.379(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.375(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.366(14) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C50 C51 1.527(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 N52 1.346(7) . ?
C51 C56 1.386(9) . ?
N52 C53 1.355(6) . ?
C53 C54 1.365(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.366(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.396(10) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
N1' C30' 1.487(6) . ?
N1' C2' 1.491(5) . ?
N1' C20' 1.504(5) . ?
C2' C11' 1.505(6) . ?
C2' H2'1 0.9900 . ?
C2' H2'2 0.9900 . ?
C3' N4' 1.494(6) . ?
C3' C13' 1.509(7) . ?
C3' H3'1 0.9900 . ?
C3' H3'2 0.9900 . ?
N4' C40' 1.482(6) . ?
N4' C5' 1.493(7) . ?
C5' C50' 1.519(8) . ?
C5' H5'1 0.9900 . ?
C5' H5'2 0.9900 . ?
C6' N7' 1.496(6) . ?
C6' C23' 1.506(6) . ?
C6' H6'1 0.9900 . ?
C6' H6'2 0.9900 . ?
N7' C8' 1.493(6) . ?
N7' H7' 0.8892 . ?
C8' C9' 1.506(7) . ?
C8' H8'1 0.9900 . ?
C8' H8'2 0.9900 . ?
C9' N10' 1.487(6) . ?
C9' H9'1 0.9900 . ?
C9' H9'2 0.9900 . ?
N10' H10C 0.9346 . ?
N10' H10D 0.8973 . ?
C11' C16' 1.401(6) . ?
C11' C12' 1.407(6) . ?
C12' C13' 1.409(6) . ?
C13' C14' 1.394(7) . ?
C14' C15' 1.390(7) . ?
C14' H14' 0.9500 . ?
C15' C16' 1.380(7) . ?
C15' C17' 1.523(7) . ?
C16' H16' 0.9500 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9801 . ?
C20' C21' 1.504(6) . ?
C20' H20C 0.9900 . ?
C20' H20D 0.9900 . ?
C21' C26' 1.384(6) . ?
C21' C22' 1.402(6) . ?
C22' C23' 1.412(6) . ?
C23' C24' 1.383(6) . ?
C24' C25' 1.400(7) . ?
C24' H24' 0.9500 . ?
C25' C26' 1.394(7) . ?
C25' C27' 1.512(7) . ?
C26' H26' 0.9500 . ?
C27' H27D 0.9801 . ?
C27' H27E 0.9798 . ?
C27' H27F 0.9800 . ?
C30' C31' 1.509(7) . ?
C30' H30C 0.9900 . ?
C30' H30D 0.9900 . ?
C31' N32' 1.338(6) . ?
C31' C36' 1.386(8) . ?
N32' C33' 1.350(6) . ?
C33' C34' 1.357(8) . ?
C33' H33' 0.9500 . ?
C34' C35' 1.373(9) . ?
C34' H34' 0.9500 . ?
C35' C36' 1.387(9) . ?
C35' H35' 0.9500 . ?
C36' H36' 0.9500 . ?
C40' C41' 1.502(9) . ?
C40' H40C 0.9900 . ?
C40' H40D 0.9900 . ?
C41' N42' 1.354(7) . ?
C41' C46' 1.378(8) . ?
N42' C43' 1.332(7) . ?
C43' C44' 1.393(8) . ?
C43' H43' 0.9500 . ?
C44' C45' 1.375(10) . ?
C44' H44' 0.9500 . ?
C45' C46' 1.376(10) . ?
C45' H45' 0.9500 . ?
C46' H46' 0.9500 . ?
C50' C51' 1.506(8) . ?
C50' H50C 0.9900 . ?
C50' H50D 0.9900 . ?
C51' N52' 1.347(7) . ?
C51' C56' 1.372(8) . ?
N52' C53' 1.347(6) . ?
C53' C54' 1.376(8) . ?
C53' H53' 0.9500 . ?
C54' C55' 1.372(10) . ?
C54' H54' 0.9500 . ?
C55' C56' 1.387(9) . ?
C55' H55' 0.9500 . ?
C56' H56' 0.9500 . ?
Cl2 O8P 1.408(4) . ?
Cl2 O7P 1.427(4) . ?
Cl2 O6P 1.429(4) . ?
Cl2 O5P 1.444(4) . ?
Cl3 O12P 1.403(5) . ?
Cl3 O11P 1.412(4) . ?
Cl3 O9P 1.413(4) . ?
Cl3 O10P 1.427(4) . ?
Cl4 O14P 1.324(6) . ?
Cl4 O13P 1.407(4) . ?
Cl4 O15P 1.416(4) . ?
Cl4 O16P 1.461(8) . ?
Cl5 O18P 1.269(10) . ?
Cl5 O17P 1.342(13) . ?
Cl5 O9PE 1.343(12) . ?
Cl5 O19P 1.362(12) . ?
Cl5 O7PE 1.366(12) . ?
Cl5 O20P 1.373(12) . ?
Cl5 O2PE 1.377(12) . ?
Cl5 O8PE 1.445(10) . ?
C3S C4S 1.3900 . ?
C3S C8S 1.3900 . ?
C3S C9S 1.47(2) . ?
C4S C5S 1.3900 . ?
C4S H4S 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5S 0.9500 . ?
C6S C7S 1.3900 . ?
C6S H6S 0.9500 . ?
C7S C8S 1.3900 . ?
C7S H7S 0.9500 . ?
C8S H8S 0.9500 . ?
C9S H9S1 0.9800 . ?
C9S H9S2 0.9800 . ?
C9S H9S3 0.9800 . ?
N1S C10S 1.140(9) . ?
C10S C11S 1.415(10) . ?
C11S H11A 0.9800 . ?
C11S H11B 0.9800 . ?
C11S H11C 0.9799 . ?
O1P Cl1 1.452(6) . ?
O1P Cl1' 1.657(8) . ?
O2P Cl1' 1.540(6) . ?
O2P Cl1 1.613(7) . ?
Cl1 O3P 1.451(7) . ?
Cl1 O4P 1.472(8) . ?
Cl1' O4P' 1.417(10) . ?
Cl1' O3P' 1.475(6) . ?
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
C30 N1 C2 C11 62.0(5) . . . .
C20 N1 C2 C11 -177.6(4) . . . .
Fe1 N1 C2 C11 -61.5(5) . . . .
C13 C3 N4 C40 -175.4(5) . . . .
C13 C3 N4 C5 -51.4(6) . . . .
C13 C3 N4 Zn1 73.5(5) . . . .
C40 N4 C5 C50 -125.6(6) . . . .
C3 N4 C5 C50 113.0(6) . . . .
Zn1 N4 C5 C50 -6.4(6) . . . .
C23 C6 N7 C8 -173.9(4) . . . .
C23 C6 N7 Zn2 -51.5(4) . . . .
C6 N7 C8 C9 167.2(4) . . . .
Zn2 N7 C8 C9 36.5(4) . . . .
N7 C8 C9 N10 -57.1(5) . . . .
C8 C9 N10 Zn2 45.9(4) . . . .
N1 C2 C11 C16 -148.8(4) . . . .
N1 C2 C11 C12 37.1(7) . . . .
Fe1 O10 C12 C13 -159.8(4) . . . .
Zn1 O10 C12 C13 11.3(7) . . . .
Fe1 O10 C12 C11 19.7(7) . . . .
Zn1 O10 C12 C11 -169.2(3) . . . .
C16 C11 C12 O10 175.0(4) . . . .
C2 C11 C12 O10 -11.1(8) . . . .
C16 C11 C12 C13 -5.6(7) . . . .
C2 C11 C12 C13 168.4(5) . . . .
O10 C12 C13 C14 -175.6(5) . . . .
C11 C12 C13 C14 4.9(8) . . . .
O10 C12 C13 C3 9.4(7) . . . .
C11 C12 C13 C3 -170.1(5) . . . .
N4 C3 C13 C14 125.4(5) . . . .
N4 C3 C13 C12 -59.6(7) . . . .
C12 C13 C14 C15 -1.4(8) . . . .
C3 C13 C14 C15 173.8(5) . . . .
C13 C14 C15 C16 -1.4(9) . . . .
C13 C14 C15 C17 179.5(6) . . . .
C14 C15 C16 C11 0.7(8) . . . .
C17 C15 C16 C11 179.8(5) . . . .
C12 C11 C16 C15 2.8(8) . . . .
C2 C11 C16 C15 -171.7(5) . . . .
C30 N1 C20 C21 -65.4(5) . . . .
C2 N1 C20 C21 176.0(4) . . . .
Fe1 N1 C20 C21 56.7(5) . . . .
N1 C20 C21 C26 120.6(5) . . . .
N1 C20 C21 C22 -64.4(6) . . . .
Fe1 O20 C22 C21 46.2(5) . . . .
Fe1 O20 C22 C23 -132.9(4) . . . .
C26 C21 C22 O20 -178.8(4) . . . .
C20 C21 C22 O20 6.1(7) . . . .
C26 C21 C22 C23 0.2(7) . . . .
C20 C21 C22 C23 -174.9(4) . . . .
O20 C22 C23 C24 179.0(4) . . . .
C21 C22 C23 C24 0.0(7) . . . .
O20 C22 C23 C6 -1.2(7) . . . .
C21 C22 C23 C6 179.7(4) . . . .
N7 C6 C23 C24 121.6(5) . . . .
N7 C6 C23 C22 -58.1(6) . . . .
C22 C23 C24 C25 0.0(8) . . . .
C6 C23 C24 C25 -179.7(5) . . . .
C23 C24 C25 C26 -0.2(8) . . . .
C23 C24 C25 C27 178.3(5) . . . .
C24 C25 C26 C21 0.5(8) . . . .
C27 C25 C26 C21 -178.0(6) . . . .
C22 C21 C26 C25 -0.5(8) . . . .
C20 C21 C26 C25 174.5(5) . . . .
C2 N1 C30 C31 -154.4(4) . . . .
C20 N1 C30 C31 88.6(5) . . . .
Fe1 N1 C30 C31 -30.9(5) . . . .
N1 C30 C31 N32 22.5(7) . . . .
N1 C30 C31 C36 -158.6(7) . . . .
C36 C31 N32 C33 2.3(10) . . . .
C30 C31 N32 C33 -178.7(5) . . . .
C36 C31 N32 Fe1 178.3(6) . . . .
C30 C31 N32 Fe1 -2.7(7) . . . .
C31 N32 C33 C34 -1.0(9) . . . .
Fe1 N32 C33 C34 -176.8(6) . . . .
N32 C33 C34 C35 -1.1(14) . . . .
C33 C34 C35 C36 1.9(17) . . . .
N32 C31 C36 C35 -1.5(14) . . . .
C30 C31 C36 C35 179.6(9) . . . .
C34 C35 C36 C31 -0.6(17) . . . .
C5 N4 C40 C41 159.1(6) . . . .
C3 N4 C40 C41 -77.2(6) . . . .
Zn1 N4 C40 C41 34.2(7) . . . .
N4 C40 C41 N42 -29.9(8) . . . .
N4 C40 C41 C46 153.2(6) . . . .
C46 C41 N42 C43 0.8(8) . . . .
C40 C41 N42 C43 -176.2(5) . . . .
C46 C41 N42 Zn1 -175.5(5) . . . .
C40 C41 N42 Zn1 7.5(6) . . . .
C41 N42 C43 C44 -0.3(8) . . . .
Zn1 N42 C43 C44 175.5(4) . . . .
N42 C43 C44 C45 0.3(9) . . . .
C43 C44 C45 C46 -0.7(10) . . . .
C44 C45 C46 C41 1.2(11) . . . .
N42 C41 C46 C45 -1.2(10) . . . .
C40 C41 C46 C45 175.6(7) . . . .
N4 C5 C50 C51 66.9(7) . . . .
C5 C50 C51 N52 -67.8(8) . . . .
C5 C50 C51 C56 109.8(8) . . . .
C56 C51 N52 C53 -0.9(10) . . . .
C50 C51 N52 C53 176.8(6) . . . .
C56 C51 N52 Zn1 -175.5(6) . . . .
C50 C51 N52 Zn1 2.2(8) . . . .
C51 N52 C53 C54 -0.1(9) . . . .
Zn1 N52 C53 C54 174.4(5) . . . .
N52 C53 C54 C55 1.0(10) . . . .
C53 C54 C55 C56 -0.7(12) . . . .
N52 C51 C56 C55 1.1(12) . . . .
C50 C51 C56 C55 -176.5(8) . . . .
C54 C55 C56 C51 -0.2(13) . . . .
C30' N1' C2' C11' 59.8(5) . . . .
C20' N1' C2' C11' 179.1(4) . . . .
Fe1' N1' C2' C11' -64.3(5) . . . .
C13' C3' N4' C40' -176.6(4) . . . .
C13' C3' N4' C5' -53.0(5) . . . .
C13' C3' N4' Zn1' 73.3(5) . . . .
C40' N4' C5' C50' -121.5(5) . . . .
C3' N4' C5' C50' 116.1(5) . . . .
Zn1' N4' C5' C50' -4.6(5) . . . .
C23' C6' N7' C8' -180.0(4) . . . .
C23' C6' N7' Zn2 -57.7(4) . . . .
C6' N7' C8' C9' 166.4(4) . . . .
Zn2 N7' C8' C9' 36.2(4) . . . .
N7' C8' C9' N10' -53.7(5) . . . .
C8' C9' N10' Zn2 41.9(4) . . . .
N1' C2' C11' C16' -145.2(5) . . . .
N1' C2' C11' C12' 39.8(7) . . . .
Zn1' O10' C12' C11' -165.7(3) . . . .
Fe1' O10' C12' C11' 7.7(7) . . . .
Zn1' O10' C12' C13' 15.6(6) . . . .
Fe1' O10' C12' C13' -171.0(3) . . . .
C16' C11' C12' O10' 178.2(5) . . . .
C2' C11' C12' O10' -7.0(7) . . . .
C16' C11' C12' C13' -3.1(7) . . . .
C2' C11' C12' C13' 171.7(5) . . . .
O10' C12' C13' C14' -179.6(5) . . . .
C11' C12' C13' C14' 1.7(7) . . . .
O10' C12' C13' C3' 4.4(7) . . . .
C11' C12' C13' C3' -174.4(5) . . . .
N4' C3' C13' C14' 127.6(5) . . . .
N4' C3' C13' C12' -56.3(7) . . . .
C12' C13' C14' C15' 0.1(9) . . . .
C3' C13' C14' C15' 176.3(6) . . . .
C13' C14' C15' C16' -0.5(9) . . . .
C13' C14' C15' C17' -178.8(6) . . . .
C14' C15' C16' C11' -1.0(9) . . . .
C17' C15' C16' C11' 177.3(6) . . . .
C12' C11' C16' C15' 2.8(8) . . . .
C2' C11' C16' C15' -172.4(5) . . . .
C30' N1' C20' C21' -61.6(5) . . . .
C2' N1' C20' C21' 179.3(4) . . . .
Fe1' N1' C20' C21' 59.2(4) . . . .
N1' C20' C21' C26' 118.3(5) . . . .
N1' C20' C21' C22' -65.2(5) . . . .
Fe1' O20' C22' C21' 44.8(5) . . . .
Fe1' O20' C22' C23' -133.7(4) . . . .
C26' C21' C22' O20' -176.5(4) . . . .
C20' C21' C22' O20' 6.9(6) . . . .
C26' C21' C22' C23' 2.0(7) . . . .
C20' C21' C22' C23' -174.6(4) . . . .
O20' C22' C23' C24' 177.5(4) . . . .
C21' C22' C23' C24' -1.0(7) . . . .
O20' C22' C23' C6' -3.3(6) . . . .
C21' C22' C23' C6' 178.2(4) . . . .
N7' C6' C23' C24' 124.3(5) . . . .
N7' C6' C23' C22' -54.8(5) . . . .
C22' C23' C24' C25' -0.5(7) . . . .
C6' C23' C24' C25' -179.6(4) . . . .
C23' C24' C25' C26' 0.9(7) . . . .
C23' C24' C25' C27' 179.0(5) . . . .
C22' C21' C26' C25' -1.5(7) . . . .
C20' C21' C26' C25' 174.9(4) . . . .
C24' C25' C26' C21' 0.1(7) . . . .
C27' C25' C26' C21' -178.0(5) . . . .
C2' N1' C30' C31' -157.4(4) . . . .
C20' N1' C30' C31' 86.5(5) . . . .
Fe1' N1' C30' C31' -32.3(4) . . . .
N1' C30' C31' N32' 31.2(6) . . . .
N1' C30' C31' C36' -149.1(6) . . . .
C36' C31' N32' C33' 1.2(8) . . . .
C30' C31' N32' C33' -179.1(4) . . . .
C36' C31' N32' Fe1' 166.2(5) . . . .
C30' C31' N32' Fe1' -14.1(5) . . . .
C31' N32' C33' C34' -1.6(7) . . . .
Fe1' N32' C33' C34' -165.6(4) . . . .
N32' C33' C34' C35' 1.3(10) . . . .
C33' C34' C35' C36' -0.6(13) . . . .
N32' C31' C36' C35' -0.6(11) . . . .
C30' C31' C36' C35' 179.7(7) . . . .
C34' C35' C36' C31' 0.3(14) . . . .
C5' N4' C40' C41' 161.8(4) . . . .
C3' N4' C40' C41' -73.8(5) . . . .
Zn1' N4' C40' C41' 37.7(5) . . . .
N4' C40' C41' N42' -32.3(6) . . . .
N4' C40' C41' C46' 151.9(5) . . . .
C46' C41' N42' C43' 2.1(7) . . . .
C40' C41' N42' C43' -173.7(4) . . . .
C46' C41' N42' Zn1' -177.4(4) . . . .
C40' C41' N42' Zn1' 6.8(6) . . . .
C41' N42' C43' C44' -0.2(7) . . . .
Zn1' N42' C43' C44' 179.2(4) . . . .
N42' C43' C44' C45' -1.2(8) . . . .
C43' C44' C45' C46' 0.8(9) . . . .
C44' C45' C46' C41' 1.0(9) . . . .
N42' C41' C46' C45' -2.5(8) . . . .
C40' C41' C46' C45' 173.0(5) . . . .
N4' C5' C50' C51' 65.4(6) . . . .
C5' C50' C51' N52' -64.4(6) . . . .
C5' C50' C51' C56' 114.5(6) . . . .
C56' C51' N52' C53' -2.6(7) . . . .
C50' C51' N52' C53' 176.3(4) . . . .
C56' C51' N52' Zn1' 178.0(4) . . . .
C50' C51' N52' Zn1' -3.1(6) . . . .
C51' N52' C53' C54' 0.6(7) . . . .
Zn1' N52' C53' C54' 180.0(4) . . . .
N52' C53' C54' C55' 1.8(8) . . . .
C53' C54' C55' C56' -2.1(8) . . . .
N52' C51' C56' C55' 2.2(8) . . . .
C50' C51' C56' C55' -176.6(5) . . . .
C54' C55' C56' C51' 0.2(8) . . . .
C8S C3S C4S C5S 0.0 . . . .
C9S C3S C4S C5S -179.9(13) . . . .
C3S C4S C5S C6S 0.0 . . . .
C4S C5S C6S C7S 0.0 . . . .
C5S C6S C7S C8S 0.0 . . . .
C6S C7S C8S C3S 0.0 . . . .
C4S C3S C8S C7S 0.0 . . . .
C9S C3S C8S C7S 179.9(15) . . . .
