#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:29:33 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179633 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/97/4509752.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509752
loop_
_publ_author_name
'Liu, Lin'
'Li, Zifeng'
'Wang, Baolan'
'Li, Gang'
'Wang, Lipeng'
'Meng, Xiangru'
'He, Zhanhang'
_publ_section_title
;
 Polymeric Frameworks Constructed from Bulky Carboxylates and
 4,4′-Bipyridine Linkages: Synthesis, Crystal Structures, and
 Properties
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5244
_journal_paper_doi               10.1021/cg9007747
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C53 H48 Fe2 N4 O7 Zn'
_chemical_formula_weight         1030.02
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.335(2)
_cell_angle_beta                 106.094(2)
_cell_angle_gamma                102.073(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4378(14)
_cell_length_b                   13.3601(16)
_cell_length_c                   17.590(3)
_cell_measurement_reflns_used    3325
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      21.60
_cell_measurement_theta_min      2.45
_cell_volume                     2355.1(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17704
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_T_max  0.9173
_exptl_absorpt_correction_T_min  0.7029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         8704
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0521P)²+1.1327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                5981
_reflns_number_total             8704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9007747sup4.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4509752
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.94399(4) 0.37017(3) 1.03318(3) 0.03196(13) Uani 1 1 d .
Fe1 Fe 0.62570(6) -0.37741(5) 1.42356(3) 0.04738(18) Uani 1 1 d .
Fe2 Fe 0.34205(6) 0.07037(5) 0.15917(4) 0.05353(19) Uani 1 1 d .
O1 O 0.5858(3) -0.2160(2) 1.26548(19) 0.0576(8) Uani 1 1 d .
O2 O 0.9098(3) 0.2402(2) 1.0669(2) 0.0587(8) Uani 1 1 d .
O3 O 1.0092(4) 0.3543(3) 1.1981(3) 0.1000(14) Uani 1 1 d .
O4 O 0.6086(4) 0.2373(2) 0.36608(19) 0.0751(10) Uani 1 1 d .
O5 O 0.8729(2) 0.3199(2) 0.90563(15) 0.0427(6) Uani 1 1 d .
O6 O 0.9847(3) 0.4690(2) 0.89475(16) 0.0451(7) Uani 1 1 d .
O7 O 0.9366(10) 0.4436(8) 0.3405(6) 0.271(4) Uani 1 1 d DU
H7D H 0.9586 0.4169 0.2987 0.406 Uiso 1 1 d R
N1 N 0.7874(3) -0.0884(3) 1.2561(2) 0.0528(9) Uani 1 1 d .
H1D H 0.7089 -0.1028 1.2527 0.063 Uiso 1 1 calc R
N2 N 1.7548(3) 0.3810(3) 1.0299(2) 0.0405(8) Uani 1 1 d .
N3 N 1.1319(3) 0.3652(3) 1.0338(2) 0.0395(8) Uani 1 1 d .
N4 N 0.6763(4) 0.1863(3) 0.5031(2) 0.0639(11) Uani 1 1 d .
H4D H 0.6640 0.2337 0.4798 0.077 Uiso 1 1 calc R
C1 C 0.7538(5) -0.2339(4) 1.5130(3) 0.0680(14) Uani 1 1 d .
H1 H 0.7974 -0.1709 1.5022 0.082 Uiso 1 1 calc R
C2 C 0.7985(5) -0.3227(5) 1.5198(3) 0.0744(15) Uani 1 1 d .
H2 H 0.8785 -0.3324 1.5139 0.089 Uiso 1 1 calc R
C3 C 0.7085(6) -0.3958(4) 1.5355(3) 0.0762(16) Uani 1 1 d .
H3 H 0.7149 -0.4647 1.5429 0.091 Uiso 1 1 calc R
C4 C 0.6081(6) -0.3515(4) 1.5393(3) 0.0704(15) Uani 1 1 d .
H4 H 0.5318 -0.3845 1.5496 0.084 Uiso 1 1 calc R
C5 C 0.6362(6) -0.2512(4) 1.5256(3) 0.0694(15) Uani 1 1 d .
H5 H 0.5829 -0.2025 1.5247 0.083 Uiso 1 1 calc R
C6 C 0.5646(5) -0.5293(3) 1.3312(3) 0.0565(12) Uani 1 1 d .
H6 H 0.5746 -0.5969 1.3398 0.068 Uiso 1 1 calc R
C7 C 0.4587(5) -0.4903(4) 1.3317(3) 0.0571(12) Uani 1 1 d .
H7 H 0.3835 -0.5257 1.3420 0.069 Uiso 1 1 calc R
C8 C 0.4811(4) -0.3901(3) 1.3175(2) 0.0473(10) Uani 1 1 d .
H8 H 0.4240 -0.3447 1.3157 0.057 Uiso 1 1 calc R
C9 C 0.6014(4) -0.3666(3) 1.3073(2) 0.0438(10) Uani 1 1 d .
C10 C 0.6534(5) -0.4535(3) 1.3162(2) 0.0513(11) Uani 1 1 d .
H10 H 0.7353 -0.4597 1.3117 0.062 Uiso 1 1 calc R
C11 C 0.6575(4) -0.2684(3) 1.2904(2) 0.0433(10) Uani 1 1 d .
C12 C 0.7898(4) -0.2379(4) 1.3014(3) 0.0555(12) Uani 1 1 d .
H12 H 0.8377 -0.2798 1.3211 0.067 Uiso 1 1 calc R
C13 C 0.8515(4) -0.1510(4) 1.2852(3) 0.0521(11) Uani 1 1 d .
C14 C 0.9898(5) -0.1260(5) 1.2962(4) 0.098(2) Uani 1 1 d .
H14A H 1.0013 -0.1141 1.2471 0.146 Uiso 1 1 calc R
H14B H 1.0184 -0.1866 1.3031 0.146 Uiso 1 1 calc R
H14C H 1.0387 -0.0611 1.3455 0.146 Uiso 1 1 calc R
C15 C 0.8329(4) -0.0007(3) 1.2298(3) 0.0458(10) Uani 1 1 d .
C16 C 0.7772(5) -0.0102(4) 1.1484(3) 0.0688(15) Uani 1 1 d .
H16 H 0.7121 -0.0739 1.1104 0.083 Uiso 1 1 calc R
C17 C 0.8164(5) 0.0743(4) 1.1211(3) 0.0642(14) Uani 1 1 d .
H17 H 0.7781 0.0659 1.0647 0.077 Uiso 1 1 calc R
C18 C 0.9095(4) 0.1691(3) 1.1752(3) 0.0445(10) Uani 1 1 d .
C19 C 0.9664(5) 0.1775(4) 1.2570(3) 0.0752(16) Uani 1 1 d .
H19 H 1.0325 0.2408 1.2946 0.090 Uiso 1 1 calc R
C20 C 0.9281(5) 0.0945(4) 1.2849(3) 0.0747(16) Uani 1 1 d .
H20 H 0.9667 0.1028 1.3413 0.090 Uiso 1 1 calc R
C21 C 0.9477(5) 0.2627(4) 1.1459(4) 0.0585(12) Uani 1 1 d .
C22 C 0.1821(7) -0.0086(7) 0.1727(6) 0.104(2) Uani 1 1 d .
H22 H 0.1653 -0.0790 0.1809 0.124 Uiso 1 1 calc R
C23 C 0.1486(5) 0.0059(6) 0.0968(4) 0.0909(18) Uani 1 1 d .
H23 H 0.1048 -0.0524 0.0408 0.109 Uiso 1 1 calc R
C24 C 0.1854(7) 0.1148(7) 0.1123(6) 0.106(2) Uani 1 1 d .
H24 H 0.1729 0.1484 0.0691 0.127 Uiso 1 1 calc R
C25 C 0.2438(8) 0.1705(7) 0.1978(8) 0.132(3) Uani 1 1 d .
H25 H 0.2781 0.2504 0.2262 0.158 Uiso 1 1 calc R
C26 C 0.2421(8) 0.0954(12) 0.2368(5) 0.140(4) Uani 1 1 d .
H26 H 0.2739 0.1113 0.2980 0.168 Uiso 1 1 calc R
C27 C 0.4622(5) 0.0972(5) 0.0946(3) 0.0721(15) Uani 1 1 d .
H27 H 0.4446 0.1222 0.0465 0.087 Uiso 1 1 calc R
C28 C 0.4315(5) -0.0130(5) 0.0894(3) 0.0694(14) Uani 1 1 d .
H28 H 0.3885 -0.0775 0.0369 0.083 Uiso 1 1 calc R
C29 C 0.4709(4) -0.0150(4) 0.1723(3) 0.0560(12) Uani 1 1 d .
H29 H 0.4616 -0.0805 0.1876 0.067 Uiso 1 1 calc R
C30 C 0.5272(4) 0.0971(4) 0.2301(3) 0.0521(11) Uani 1 1 d .
C31 C 0.5205(5) 0.1650(4) 0.1804(3) 0.0652(13) Uani 1 1 d .
H31 H 0.5514 0.2454 0.2025 0.078 Uiso 1 1 calc R
C32 C 0.5767(4) 0.1373(4) 0.3239(3) 0.0548(11) Uani 1 1 d .
C33 C 0.5898(4) 0.0577(3) 0.3629(2) 0.0552(12) Uani 1 1 d .
H33 H 0.5614 -0.0158 0.3278 0.066 Uiso 1 1 calc R
C34 C 0.6418(5) 0.0830(3) 0.4488(3) 0.0580(12) Uani 1 1 d .
C35 C 0.6650(6) -0.0067(4) 0.4815(3) 0.0869(19) Uani 1 1 d .
H35A H 0.7503 0.0181 0.5224 0.130 Uiso 1 1 calc R
H35B H 0.6549 -0.0705 0.4351 0.130 Uiso 1 1 calc R
H35C H 0.6044 -0.0247 0.5078 0.130 Uiso 1 1 calc R
C36 C 0.7297(4) 0.2295(3) 0.5923(2) 0.0497(11) Uani 1 1 d .
C37 C 0.6907(4) 0.1770(3) 0.6426(3) 0.0523(11) Uani 1 1 d .
H37 H 0.6273 0.1092 0.6174 0.063 Uiso 1 1 calc R
C38 C 0.7461(4) 0.2252(3) 0.7310(2) 0.0439(10) Uani 1 1 d .
H38 H 0.7194 0.1892 0.7644 0.053 Uiso 1 1 calc R
C39 C 0.8405(3) 0.3264(3) 0.7692(2) 0.0361(9) Uani 1 1 d .
C40 C 0.8754(4) 0.3802(3) 0.7184(2) 0.0490(11) Uani 1 1 d .
H40 H 0.9361 0.4495 0.7434 0.059 Uiso 1 1 calc R
C41 C 0.8214(5) 0.3324(3) 0.6310(3) 0.0559(12) Uani 1 1 d .
H41 H 0.8466 0.3695 0.5978 0.067 Uiso 1 1 calc R
C42 C 0.9031(3) 0.3762(3) 0.8635(2) 0.0348(8) Uani 1 1 d .
C43 C 1.6506(4) 0.3316(4) 0.9605(3) 0.0692(15) Uani 1 1 d .
H43 H 1.6606 0.2980 0.9098 0.083 Uiso 1 1 calc R
C44 C 1.5291(4) 0.3269(4) 0.9588(3) 0.0722(16) Uani 1 1 d .
H44 H 1.4604 0.2910 0.9076 0.087 Uiso 1 1 calc R
C45 C 1.5076(3) 0.3738(3) 1.0305(2) 0.0365(9) Uani 1 1 d .
C46 C 1.6152(4) 0.4265(5) 1.1021(3) 0.085(2) Uani 1 1 d .
H46 H 1.6077 0.4614 1.1534 0.102 Uiso 1 1 calc R
C47 C 1.7341(4) 0.4282(5) 1.0987(3) 0.0805(18) Uani 1 1 d .
H47 H 1.8047 0.4654 1.1488 0.097 Uiso 1 1 calc R
C48 C 1.3777(3) 0.3698(3) 1.0315(2) 0.0379(9) Uani 1 1 d .
C49 C 1.2696(4) 0.3161(4) 0.9596(3) 0.0619(13) Uani 1 1 d .
H49 H 1.2767 0.2805 0.9082 0.074 Uiso 1 1 calc R
C50 C 1.1511(4) 0.3150(4) 0.9639(3) 0.0602(13) Uani 1 1 d .
H50 H 1.0798 0.2765 0.9145 0.072 Uiso 1 1 calc R
C51 C 1.2352(4) 0.4150(4) 1.1029(3) 0.0561(12) Uani 1 1 d .
H51 H 1.2250 0.4488 1.1535 0.067 Uiso 1 1 calc R
C52 C 1.3564(4) 0.4200(4) 1.1045(3) 0.0552(12) Uani 1 1 d .
H52 H 1.4255 0.4576 1.1553 0.066 Uiso 1 1 calc R
C53 C 0.8712(14) 0.3903(11) 0.3836(9) 0.295(7) Uani 1 1 d DU
H53A H 0.9142 0.4273 0.4438 0.443 Uiso 1 1 calc R
H53B H 0.8708 0.3153 0.3682 0.443 Uiso 1 1 calc R
H53C H 0.7847 0.3925 0.3679 0.443 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 Zn1 O6 129.88(13) . 2_767
O2 Zn1 O5 108.80(13) . .
O6 Zn1 O5 120.90(11) 2_767 .
O2 Zn1 N3 93.69(12) . .
O6 Zn1 N3 90.95(12) 2_767 .
O5 Zn1 N3 91.82(11) . .
O2 Zn1 N2 88.90(12) . 1_455
O6 Zn1 N2 87.69(12) 2_767 1_455
O5 Zn1 N2 86.96(11) . 1_455
N3 Zn1 N2 177.38(12) . 1_455
C10 Fe1 C1 121.9(2) . .
C10 Fe1 C2 106.7(2) . .
C1 Fe1 C2 40.5(2) . .
C10 Fe1 C9 41.50(16) . .
C1 Fe1 C9 108.10(18) . .
C2 Fe1 C9 124.0(2) . .
C10 Fe1 C4 158.71(19) . .
C1 Fe1 C4 68.0(2) . .
C2 Fe1 C4 67.6(2) . .
C9 Fe1 C4 158.7(2) . .
C10 Fe1 C6 40.68(17) . .
C1 Fe1 C6 157.1(2) . .
C2 Fe1 C6 121.1(2) . .
C9 Fe1 C6 68.81(16) . .
C4 Fe1 C6 123.18(19) . .
C10 Fe1 C5 158.3(2) . .
C1 Fe1 C5 40.3(2) . .
C2 Fe1 C5 67.7(2) . .
C9 Fe1 C5 122.92(18) . .
C4 Fe1 C5 40.56(19) . .
C6 Fe1 C5 160.4(2) . .
C10 Fe1 C3 122.1(2) . .
C1 Fe1 C3 68.2(2) . .
C2 Fe1 C3 40.3(2) . .
C9 Fe1 C3 159.7(2) . .
C4 Fe1 C3 40.3(2) . .
C6 Fe1 C3 106.4(2) . .
C5 Fe1 C3 68.1(2) . .
C10 Fe1 C8 68.81(18) . .
C1 Fe1 C8 125.05(18) . .
C2 Fe1 C8 161.0(2) . .
C9 Fe1 C8 40.52(15) . .
C4 Fe1 C8 123.2(2) . .
C6 Fe1 C8 68.29(18) . .
C5 Fe1 C8 109.3(2) . .
C3 Fe1 C8 157.8(2) . .
C10 Fe1 C7 68.14(19) . .
C1 Fe1 C7 161.3(2) . .
C2 Fe1 C7 157.0(2) . .
C9 Fe1 C7 67.91(17) . .
C4 Fe1 C7 108.6(2) . .
C6 Fe1 C7 40.40(18) . .
C5 Fe1 C7 125.3(2) . .
C3 Fe1 C7 122.0(2) . .
C8 Fe1 C7 40.15(16) . .
C26 Fe2 C25 39.6(3) . .
C26 Fe2 C22 40.7(3) . .
C25 Fe2 C22 66.9(3) . .
C26 Fe2 C31 126.2(4) . .
C25 Fe2 C31 108.1(3) . .
C22 Fe2 C31 164.5(3) . .
C26 Fe2 C30 108.8(2) . .
C25 Fe2 C30 121.0(3) . .
C22 Fe2 C30 127.6(3) . .
C31 Fe2 C30 41.01(17) . .
C26 Fe2 C24 66.1(3) . .
C25 Fe2 C24 39.4(3) . .
C22 Fe2 C24 65.5(3) . .
C31 Fe2 C24 120.7(3) . .
C30 Fe2 C24 155.3(3) . .
C26 Fe2 C23 66.8(3) . .
C25 Fe2 C23 66.2(3) . .
C22 Fe2 C23 39.2(3) . .
C31 Fe2 C23 154.0(3) . .
C30 Fe2 C23 164.1(3) . .
C24 Fe2 C23 38.7(3) . .
C26 Fe2 C29 122.2(3) . .
C25 Fe2 C29 156.5(4) . .
C22 Fe2 C29 109.5(2) . .
C31 Fe2 C29 68.8(2) . .
C30 Fe2 C29 41.29(16) . .
C24 Fe2 C29 162.3(3) . .
C23 Fe2 C29 126.8(3) . .
C26 Fe2 C27 162.1(5) . .
C25 Fe2 C27 125.4(4) . .
C22 Fe2 C27 154.8(3) . .
C31 Fe2 C27 40.15(18) . .
C30 Fe2 C27 68.34(19) . .
C24 Fe2 C27 108.6(3) . .
C23 Fe2 C27 120.7(2) . .
C29 Fe2 C27 68.2(2) . .
C26 Fe2 C28 156.8(4) . .
C25 Fe2 C28 161.9(4) . .
C22 Fe2 C28 121.5(3) . .
C31 Fe2 C28 67.9(2) . .
C30 Fe2 C28 68.42(18) . .
C24 Fe2 C28 126.1(3) . .
C23 Fe2 C28 109.2(2) . .
C29 Fe2 C28 40.35(17) . .
C27 Fe2 C28 40.3(2) . .
C21 O2 Zn1 114.2(3) . .
C42 O5 Zn1 124.5(2) . .
C42 O6 Zn1 154.3(3) . 2_767
C53 O7 H7D 130.4 . .
C13 N1 C15 128.2(4) . .
C13 N1 H1D 115.9 . .
C15 N1 H1D 115.9 . .
C47 N2 C43 114.8(4) . .
C47 N2 Zn1 121.9(3) . 1_655
C43 N2 Zn1 123.0(3) . 1_655
C51 N3 C50 115.7(3) . .
C51 N3 Zn1 122.2(3) . .
C50 N3 Zn1 122.0(3) . .
C34 N4 C36 130.2(4) . .
C34 N4 H4D 114.9 . .
C36 N4 H4D 114.9 . .
C5 C1 C2 107.7(5) . .
C5 C1 Fe1 70.1(3) . .
C2 C1 Fe1 69.8(3) . .
C5 C1 H1 126.2 . .
C2 C1 H1 126.2 . .
Fe1 C1 H1 126.2 . .
C3 C2 C1 108.7(5) . .
C3 C2 Fe1 70.0(3) . .
C1 C2 Fe1 69.8(3) . .
C3 C2 H2 125.7 . .
C1 C2 H2 125.7 . .
Fe1 C2 H2 125.7 . .
C4 C3 C2 107.5(5) . .
C4 C3 Fe1 69.8(3) . .
C2 C3 Fe1 69.6(3) . .
C4 C3 H3 126.2 . .
C2 C3 H3 126.2 . .
Fe1 C3 H3 126.2 . .
C3 C4 C5 108.2(5) . .
C3 C4 Fe1 69.9(3) . .
C5 C4 Fe1 69.8(3) . .
C3 C4 H4 125.9 . .
C5 C4 H4 125.9 . .
Fe1 C4 H4 125.9 . .
C1 C5 C4 107.9(5) . .
C1 C5 Fe1 69.6(3) . .
C4 C5 Fe1 69.7(3) . .
C1 C5 H5 126.0 . .
C4 C5 H5 126.0 . .
Fe1 C5 H5 126.0 . .
C10 C6 C7 107.9(4) . .
C10 C6 Fe1 68.9(2) . .
C7 C6 Fe1 70.5(3) . .
C10 C6 H6 126.1 . .
C7 C6 H6 126.1 . .
Fe1 C6 H6 126.1 . .
C8 C7 C6 108.8(4) . .
C8 C7 Fe1 69.9(2) . .
C6 C7 Fe1 69.1(3) . .
C8 C7 H7 125.6 . .
C6 C7 H7 125.6 . .
Fe1 C7 H7 125.6 . .
C7 C8 C9 107.8(4) . .
C7 C8 Fe1 70.0(2) . .
C9 C8 Fe1 68.9(2) . .
C7 C8 H8 126.1 . .
C9 C8 H8 126.1 . .
Fe1 C8 H8 126.1 . .
C8 C9 C10 107.6(4) . .
C8 C9 C11 123.8(4) . .
C10 C9 C11 128.6(4) . .
C8 C9 Fe1 70.6(2) . .
C10 C9 Fe1 68.7(2) . .
C11 C9 Fe1 126.2(3) . .
C6 C10 C9 107.9(4) . .
C6 C10 Fe1 70.4(2) . .
C9 C10 Fe1 69.8(2) . .
C6 C10 H10 126.1 . .
C9 C10 H10 126.1 . .
Fe1 C10 H10 126.1 . .
O1 C11 C12 122.3(4) . .
O1 C11 C9 118.4(4) . .
C12 C11 C9 119.3(4) . .
C13 C12 C11 124.6(4) . .
C13 C12 H12 117.7 . .
C11 C12 H12 117.7 . .
N1 C13 C12 120.5(4) . .
N1 C13 C14 118.0(4) . .
C12 C13 C14 121.4(4) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 C20 118.7(4) . .
C16 C15 N1 118.8(4) . .
C20 C15 N1 122.4(4) . .
C15 C16 C17 120.6(4) . .
C15 C16 H16 119.7 . .
C17 C16 H16 119.7 . .
C18 C17 C16 121.2(4) . .
C18 C17 H17 119.4 . .
C16 C17 H17 119.4 . .
C17 C18 C19 117.9(4) . .
C17 C18 C21 120.8(4) . .
C19 C18 C21 121.2(4) . .
C18 C19 C20 121.4(4) . .
C18 C19 H19 119.3 . .
C20 C19 H19 119.3 . .
C15 C20 C19 120.2(4) . .
C15 C20 H20 119.9 . .
C19 C20 H20 119.9 . .
O3 C21 O2 123.9(4) . .
O3 C21 C18 119.7(5) . .
O2 C21 C18 116.4(4) . .
C23 C22 C26 107.7(7) . .
C23 C22 Fe2 71.2(4) . .
C26 C22 Fe2 69.3(4) . .
C23 C22 H22 126.1 . .
C26 C22 H22 126.1 . .
Fe2 C22 H22 126.1 . .
C24 C23 C22 108.1(6) . .
C24 C23 Fe2 70.4(4) . .
C22 C23 Fe2 69.7(4) . .
C24 C23 H23 125.9 . .
C22 C23 H23 125.9 . .
Fe2 C23 H23 125.9 . .
C23 C24 C25 109.2(7) . .
C23 C24 Fe2 70.9(4) . .
C25 C24 Fe2 69.4(4) . .
C23 C24 H24 125.4 . .
C25 C24 H24 125.4 . .
Fe2 C24 H24 125.4 . .
C26 C25 C24 108.0(8) . .
C26 C25 Fe2 70.1(5) . .
C24 C25 Fe2 71.2(4) . .
C26 C25 H25 126.0 . .
C24 C25 H25 126.0 . .
Fe2 C25 H25 126.0 . .
C25 C26 C22 107.0(7) . .
C25 C26 Fe2 70.2(4) . .
C22 C26 Fe2 70.0(4) . .
C25 C26 H26 126.5 . .
C22 C26 H26 126.5 . .
Fe2 C26 H26 126.5 . .
C31 C27 C28 108.4(4) . .
C31 C27 Fe2 69.4(3) . .
C28 C27 Fe2 69.9(3) . .
C31 C27 H27 125.8 . .
C28 C27 H27 125.8 . .
Fe2 C27 H27 125.8 . .
C27 C28 C29 108.8(4) . .
C27 C28 Fe2 69.8(3) . .
C29 C28 Fe2 69.7(3) . .
C27 C28 H28 125.6 . .
C29 C28 H28 125.6 . .
Fe2 C28 H28 125.6 . .
C28 C29 C30 107.3(4) . .
C28 C29 Fe2 69.9(3) . .
C30 C29 Fe2 68.9(2) . .
C28 C29 H29 126.4 . .
C30 C29 H29 126.4 . .
Fe2 C29 H29 126.4 . .
C31 C30 C29 107.2(4) . .
C31 C30 C32 125.2(4) . .
C29 C30 C32 127.5(4) . .
C31 C30 Fe2 69.5(3) . .
C29 C30 Fe2 69.8(2) . .
C32 C30 Fe2 123.3(3) . .
C27 C31 C30 108.4(4) . .
C27 C31 Fe2 70.5(3) . .
C30 C31 Fe2 69.5(3) . .
C27 C31 H31 125.8 . .
C30 C31 H31 125.8 . .
Fe2 C31 H31 125.8 . .
O4 C32 C33 122.3(4) . .
O4 C32 C30 120.4(4) . .
C33 C32 C30 117.2(4) . .
C34 C33 C32 124.1(4) . .
C34 C33 H33 118.0 . .
C32 C33 H33 118.0 . .
N4 C34 C33 121.0(4) . .
N4 C34 C35 120.0(4) . .
C33 C34 C35 118.9(4) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C37 C36 C41 119.0(4) . .
C37 C36 N4 123.2(4) . .
C41 C36 N4 117.8(4) . .
C36 C37 C38 120.4(4) . .
C36 C37 H37 119.8 . .
C38 C37 H37 119.8 . .
C39 C38 C37 120.3(4) . .
C39 C38 H38 119.9 . .
C37 C38 H38 119.9 . .
C40 C39 C38 118.8(3) . .
C40 C39 C42 120.8(3) . .
C38 C39 C42 120.4(3) . .
C41 C40 C39 120.9(4) . .
C41 C40 H40 119.5 . .
C39 C40 H40 119.5 . .
C40 C41 C36 120.5(4) . .
C40 C41 H41 119.8 . .
C36 C41 H41 119.8 . .
O6 C42 O5 124.7(3) . .
O6 C42 C39 117.7(3) . .
O5 C42 C39 117.5(3) . .
N2 C43 C44 124.2(4) . .
N2 C43 H43 117.9 . .
C44 C43 H43 117.9 . .
C45 C44 C43 121.0(4) . .
C45 C44 H44 119.5 . .
C43 C44 H44 119.5 . .
C44 C45 C46 115.0(4) . .
C44 C45 C48 122.7(4) . .
C46 C45 C48 122.3(3) . .
C45 C46 C47 120.7(4) . .
C45 C46 H46 119.7 . .
C47 C46 H46 119.7 . .
N2 C47 C46 124.3(4) . .
N2 C47 H47 117.8 . .
C46 C47 H47 117.8 . .
C49 C48 C52 115.3(4) . .
C49 C48 C45 122.2(3) . .
C52 C48 C45 122.5(3) . .
C50 C49 C48 120.0(4) . .
C50 C49 H49 120.0 . .
C48 C49 H49 120.0 . .
N3 C50 C49 124.3(4) . .
N3 C50 H50 117.9 . .
C49 C50 H50 117.9 . .
N3 C51 C52 123.8(4) . .
N3 C51 H51 118.1 . .
C52 C51 H51 118.1 . .
C51 C52 C48 120.9(4) . .
C51 C52 H52 119.6 . .
C48 C52 H52 119.6 . .
O7 C53 H53A 109.5 . .
O7 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
O7 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.985(3) .
Zn1 O6 2.012(3) 2_767
Zn1 O5 2.015(2) .
Zn1 N3 2.162(3) .
Zn1 N2 2.185(3) 1_455
Fe1 C10 2.022(4) .
Fe1 C1 2.037(5) .
Fe1 C2 2.037(5) .
Fe1 C9 2.037(4) .
Fe1 C4 2.041(4) .
Fe1 C6 2.042(4) .
Fe1 C5 2.042(5) .
Fe1 C3 2.042(5) .
Fe1 C8 2.059(4) .
Fe1 C7 2.061(5) .
Fe2 C26 2.012(6) .
Fe2 C25 2.013(7) .
Fe2 C22 2.022(6) .
Fe2 C31 2.034(5) .
Fe2 C30 2.034(4) .
Fe2 C24 2.035(6) .
Fe2 C23 2.041(6) .
Fe2 C29 2.046(4) .
Fe2 C27 2.048(5) .
Fe2 C28 2.049(5) .
O1 C11 1.252(5) .
O2 C21 1.260(6) .
O3 C21 1.219(6) .
O4 C32 1.247(5) .
O5 C42 1.257(4) .
O6 C42 1.249(4) .
O6 Zn1 2.012(3) 2_767
O7 C53 1.426(8) .
O7 H7D 0.8507 .
N1 C13 1.338(5) .
N1 C15 1.427(5) .
N1 H1D 0.8600 .
N2 C47 1.308(5) .
N2 C43 1.326(5) .
N2 Zn1 2.185(3) 1_655
N3 C51 1.317(5) .
N3 C50 1.326(5) .
N4 C34 1.339(5) .
N4 C36 1.408(5) .
N4 H4D 0.8600 .
C1 C5 1.405(7) .
C1 C2 1.409(7) .
C1 H1 0.9800 .
C2 C3 1.407(7) .
C2 H2 0.9800 .
C3 C4 1.406(7) .
C3 H3 0.9800 .
C4 C5 1.415(7) .
C4 H4 0.9800 .
C5 H5 0.9800 .
C6 C10 1.413(6) .
C6 C7 1.417(6) .
C6 H6 0.9800 .
C7 C8 1.414(6) .
C7 H7 0.9800 .
C8 C9 1.419(6) .
C8 H8 0.9800 .
C9 C10 1.438(6) .
C9 C11 1.482(5) .
C10 H10 0.9800 .
C11 C12 1.424(6) .
C12 C13 1.372(6) .
C12 H12 0.9300 .
C13 C14 1.491(6) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C16 1.354(6) .
C15 C20 1.373(6) .
C16 C17 1.385(6) .
C16 H16 0.9300 .
C17 C18 1.357(6) .
C17 H17 0.9300 .
C18 C19 1.367(6) .
C18 C21 1.509(6) .
C19 C20 1.373(6) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C22 C23 1.363(9) .
C22 C26 1.402(11) .
C22 H22 0.9800 .
C23 C24 1.350(9) .
C23 H23 0.9800 .
C24 C25 1.366(10) .
C24 H24 0.9800 .
C25 C26 1.365(11) .
C25 H25 0.9800 .
C26 H26 0.9800 .
C27 C31 1.401(6) .
C27 C28 1.410(7) .
C27 H27 0.9800 .
C28 C29 1.412(6) .
C28 H28 0.9800 .
C29 C30 1.439(6) .
C29 H29 0.9800 .
C30 C31 1.425(6) .
C30 C32 1.479(6) .
C31 H31 0.9800 .
C32 C33 1.429(6) .
C33 C34 1.371(5) .
C33 H33 0.9300 .
C34 C35 1.508(6) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 C37 1.381(6) .
C36 C41 1.388(6) .
C37 C38 1.399(5) .
C37 H37 0.9300 .
C38 C39 1.387(5) .
C38 H38 0.9300 .
C39 C40 1.383(5) .
C39 C42 1.493(5) .
C40 C41 1.382(5) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C43 C44 1.369(6) .
C43 H43 0.9300 .
C44 C45 1.354(5) .
C44 H44 0.9300 .
C45 C46 1.370(6) .
C45 C48 1.480(5) .
C46 C47 1.373(6) .
C46 H46 0.9300 .
C47 H47 0.9300 .
C48 C49 1.377(5) .
C48 C52 1.384(5) .
C49 C50 1.375(6) .
C49 H49 0.9300 .
C50 H50 0.9300 .
C51 C52 1.366(5) .
C51 H51 0.9300 .
C52 H52 0.9300 .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7D O3 0.85 2.03 2.876(10) 179.2 1_554
N1 H1D O1 0.86 1.95 2.642(4) 136.8 .
N4 H4D O4 0.86 1.94 2.642(4) 137.8 .
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
O6 Zn1 O2 C21 -5.8(4) 2_767
O5 Zn1 O2 C21 -178.3(3) .
N3 Zn1 O2 C21 88.5(3) .
N2 Zn1 O2 C21 -91.9(3) 1_455
O2 Zn1 O5 C42 -163.0(3) .
O6 Zn1 O5 C42 23.7(3) 2_767
N3 Zn1 O5 C42 -68.5(3) .
N2 Zn1 O5 C42 109.2(3) 1_455
O2 Zn1 N3 C51 -87.5(3) .
O6 Zn1 N3 C51 42.5(3) 2_767
O5 Zn1 N3 C51 163.5(3) .
N2 Zn1 N3 C51 101(3) 1_455
O2 Zn1 N3 C50 95.0(4) .
O6 Zn1 N3 C50 -135.0(3) 2_767
O5 Zn1 N3 C50 -14.0(3) .
N2 Zn1 N3 C50 -76(3) 1_455
C10 Fe1 C1 C5 163.5(3) .
C2 Fe1 C1 C5 -118.5(4) .
C9 Fe1 C1 C5 119.9(3) .
C4 Fe1 C1 C5 -37.7(3) .
C6 Fe1 C1 C5 -161.8(4) .
C3 Fe1 C1 C5 -81.3(3) .
C8 Fe1 C1 C5 78.3(3) .
C7 Fe1 C1 C5 45.5(7) .
C10 Fe1 C1 C2 -78.0(4) .
C9 Fe1 C1 C2 -121.6(3) .
C4 Fe1 C1 C2 80.8(4) .
C6 Fe1 C1 C2 -43.3(6) .
C5 Fe1 C1 C2 118.5(4) .
C3 Fe1 C1 C2 37.2(3) .
C8 Fe1 C1 C2 -163.2(3) .
C7 Fe1 C1 C2 164.0(5) .
C5 C1 C2 C3 0.7(5) .
Fe1 C1 C2 C3 -59.4(3) .
C5 C1 C2 Fe1 60.1(3) .
C10 Fe1 C2 C3 -120.3(3) .
C1 Fe1 C2 C3 119.8(5) .
C9 Fe1 C2 C3 -162.5(3) .
C4 Fe1 C2 C3 37.9(3) .
C6 Fe1 C2 C3 -78.4(4) .
C5 Fe1 C2 C3 81.9(4) .
C8 Fe1 C2 C3 166.5(5) .
C7 Fe1 C2 C3 -47.1(7) .
C10 Fe1 C2 C1 119.9(3) .
C9 Fe1 C2 C1 77.7(4) .
C4 Fe1 C2 C1 -81.9(3) .
C6 Fe1 C2 C1 161.8(3) .
C5 Fe1 C2 C1 -37.9(3) .
C3 Fe1 C2 C1 -119.8(5) .
C8 Fe1 C2 C1 46.7(8) .
C7 Fe1 C2 C1 -167.0(5) .
C1 C2 C3 C4 -0.5(6) .
Fe1 C2 C3 C4 -59.8(3) .
C1 C2 C3 Fe1 59.2(3) .
C10 Fe1 C3 C4 -163.9(3) .
C1 Fe1 C3 C4 81.3(3) .
C2 Fe1 C3 C4 118.6(5) .
C9 Fe1 C3 C4 164.6(5) .
C6 Fe1 C3 C4 -122.4(3) .
C5 Fe1 C3 C4 37.7(3) .
C8 Fe1 C3 C4 -49.8(7) .
C7 Fe1 C3 C4 -81.1(4) .
C10 Fe1 C3 C2 77.5(4) .
C1 Fe1 C3 C2 -37.3(3) .
C9 Fe1 C3 C2 46.0(7) .
C4 Fe1 C3 C2 -118.6(5) .
C6 Fe1 C3 C2 119.0(3) .
C5 Fe1 C3 C2 -80.9(4) .
C8 Fe1 C3 C2 -168.4(4) .
C7 Fe1 C3 C2 160.3(3) .
C2 C3 C4 C5 0.2(6) .
Fe1 C3 C4 C5 -59.5(3) .
C2 C3 C4 Fe1 59.7(3) .
C10 Fe1 C4 C3 40.4(7) .
C1 Fe1 C4 C3 -81.8(4) .
C2 Fe1 C4 C3 -37.9(3) .
C9 Fe1 C4 C3 -165.3(5) .
C6 Fe1 C4 C3 75.5(4) .
C5 Fe1 C4 C3 -119.3(5) .
C8 Fe1 C4 C3 159.8(3) .
C7 Fe1 C4 C3 117.8(3) .
C10 Fe1 C4 C5 159.7(5) .
C1 Fe1 C4 C5 37.5(3) .
C2 Fe1 C4 C5 81.4(4) .
C9 Fe1 C4 C5 -46.0(7) .
C6 Fe1 C4 C5 -165.2(3) .
C3 Fe1 C4 C5 119.3(5) .
C8 Fe1 C4 C5 -80.9(4) .
C7 Fe1 C4 C5 -122.9(4) .
C2 C1 C5 C4 -0.5(5) .
Fe1 C1 C5 C4 59.4(3) .
C2 C1 C5 Fe1 -59.9(3) .
C3 C4 C5 C1 0.2(5) .
Fe1 C4 C5 C1 -59.3(3) .
C3 C4 C5 Fe1 59.6(3) .
C10 Fe1 C5 C1 -40.8(7) .
C2 Fe1 C5 C1 38.0(3) .
C9 Fe1 C5 C1 -79.0(3) .
C4 Fe1 C5 C1 119.2(5) .
C6 Fe1 C5 C1 158.8(5) .
C3 Fe1 C5 C1 81.8(3) .
C8 Fe1 C5 C1 -121.9(3) .
C7 Fe1 C5 C1 -163.8(3) .
C10 Fe1 C5 C4 -160.0(5) .
C1 Fe1 C5 C4 -119.2(5) .
C2 Fe1 C5 C4 -81.2(4) .
C9 Fe1 C5 C4 161.8(3) .
C6 Fe1 C5 C4 39.6(8) .
C3 Fe1 C5 C4 -37.4(3) .
C8 Fe1 C5 C4 118.9(3) .
C7 Fe1 C5 C4 77.0(4) .
C1 Fe1 C6 C10 -47.8(6) .
C2 Fe1 C6 C10 -79.2(3) .
C9 Fe1 C6 C10 38.6(3) .
C4 Fe1 C6 C10 -161.3(3) .
C5 Fe1 C6 C10 169.0(5) .
C3 Fe1 C6 C10 -120.6(3) .
C8 Fe1 C6 C10 82.3(3) .
C7 Fe1 C6 C10 119.0(4) .
C10 Fe1 C6 C7 -119.0(4) .
C1 Fe1 C6 C7 -166.9(4) .
C2 Fe1 C6 C7 161.8(3) .
C9 Fe1 C6 C7 -80.4(3) .
C4 Fe1 C6 C7 79.7(3) .
C5 Fe1 C6 C7 50.0(7) .
C3 Fe1 C6 C7 120.4(3) .
C8 Fe1 C6 C7 -36.7(2) .
C10 C6 C7 C8 -0.3(5) .
Fe1 C6 C7 C8 58.7(3) .
C10 C6 C7 Fe1 -59.0(3) .
C10 Fe1 C7 C8 -82.6(3) .
C1 Fe1 C7 C8 43.5(7) .
C2 Fe1 C7 C8 -163.8(5) .
C9 Fe1 C7 C8 -37.7(2) .
C4 Fe1 C7 C8 119.8(3) .
C6 Fe1 C7 C8 -120.5(4) .
C5 Fe1 C7 C8 77.9(3) .
C3 Fe1 C7 C8 162.2(3) .
C10 Fe1 C7 C6 37.9(2) .
C1 Fe1 C7 C6 164.0(5) .
C2 Fe1 C7 C6 -43.3(6) .
C9 Fe1 C7 C6 82.8(3) .
C4 Fe1 C7 C6 -119.7(3) .
C5 Fe1 C7 C6 -161.6(3) .
C3 Fe1 C7 C6 -77.3(3) .
C8 Fe1 C7 C6 120.5(4) .
C6 C7 C8 C9 0.5(5) .
Fe1 C7 C8 C9 58.7(3) .
C6 C7 C8 Fe1 -58.2(3) .
C10 Fe1 C8 C7 80.8(3) .
C1 Fe1 C8 C7 -164.4(3) .
C2 Fe1 C8 C7 160.4(6) .
C9 Fe1 C8 C7 119.3(4) .
C4 Fe1 C8 C7 -79.4(3) .
C6 Fe1 C8 C7 36.9(3) .
C5 Fe1 C8 C7 -122.2(3) .
C3 Fe1 C8 C7 -43.2(6) .
C10 Fe1 C8 C9 -38.5(2) .
C1 Fe1 C8 C9 76.3(3) .
C2 Fe1 C8 C9 41.1(7) .
C4 Fe1 C8 C9 161.3(3) .
C6 Fe1 C8 C9 -82.4(3) .
C5 Fe1 C8 C9 118.5(3) .
C3 Fe1 C8 C9 -162.5(5) .
C7 Fe1 C8 C9 -119.3(4) .
C7 C8 C9 C10 -0.5(4) .
Fe1 C8 C9 C10 58.9(3) .
C7 C8 C9 C11 179.4(4) .
Fe1 C8 C9 C11 -121.2(4) .
C7 C8 C9 Fe1 -59.4(3) .
C10 Fe1 C9 C8 118.9(3) .
C1 Fe1 C9 C8 -123.2(3) .
C2 Fe1 C9 C8 -165.0(3) .
C4 Fe1 C9 C8 -47.4(6) .
C6 Fe1 C9 C8 81.0(3) .
C5 Fe1 C9 C8 -81.3(3) .
C3 Fe1 C9 C8 160.8(5) .
C7 Fe1 C9 C8 37.4(3) .
C1 Fe1 C9 C10 117.9(3) .
C2 Fe1 C9 C10 76.1(3) .
C4 Fe1 C9 C10 -166.3(5) .
C6 Fe1 C9 C10 -37.9(3) .
C5 Fe1 C9 C10 159.9(3) .
C3 Fe1 C9 C10 42.0(6) .
C8 Fe1 C9 C10 -118.9(4) .
C7 Fe1 C9 C10 -81.5(3) .
C10 Fe1 C9 C11 -122.9(5) .
C1 Fe1 C9 C11 -5.0(4) .
C2 Fe1 C9 C11 -46.8(4) .
C4 Fe1 C9 C11 70.8(7) .
C6 Fe1 C9 C11 -160.8(4) .
C5 Fe1 C9 C11 36.9(5) .
C3 Fe1 C9 C11 -81.0(7) .
C8 Fe1 C9 C11 118.2(5) .
C7 Fe1 C9 C11 155.6(4) .
C7 C6 C10 C9 0.0(5) .
Fe1 C6 C10 C9 -60.0(3) .
C7 C6 C10 Fe1 60.0(3) .
C8 C9 C10 C6 0.3(4) .
C11 C9 C10 C6 -179.6(4) .
Fe1 C9 C10 C6 60.4(3) .
C8 C9 C10 Fe1 -60.1(3) .
C11 C9 C10 Fe1 120.0(4) .
C1 Fe1 C10 C6 160.1(3) .
C2 Fe1 C10 C6 118.6(3) .
C9 Fe1 C10 C6 -118.5(4) .
C4 Fe1 C10 C6 47.7(7) .
C5 Fe1 C10 C6 -170.0(5) .
C3 Fe1 C10 C6 77.3(4) .
C8 Fe1 C10 C6 -80.9(3) .
C7 Fe1 C10 C6 -37.6(3) .
C1 Fe1 C10 C9 -81.3(3) .
C2 Fe1 C10 C9 -122.8(3) .
C4 Fe1 C10 C9 166.2(5) .
C6 Fe1 C10 C9 118.5(4) .
C5 Fe1 C10 C9 -51.5(7) .
C3 Fe1 C10 C9 -164.1(3) .
C8 Fe1 C10 C9 37.6(2) .
C7 Fe1 C10 C9 80.9(3) .
C8 C9 C11 O1 -16.2(6) .
C10 C9 C11 O1 163.7(4) .
Fe1 C9 C11 O1 -105.9(4) .
C8 C9 C11 C12 164.8(4) .
C10 C9 C11 C12 -15.3(6) .
Fe1 C9 C11 C12 75.2(5) .
O1 C11 C12 C13 -1.1(7) .
C9 C11 C12 C13 177.8(4) .
C15 N1 C13 C12 -174.9(4) .
C15 N1 C13 C14 2.9(7) .
C11 C12 C13 N1 -0.7(7) .
C11 C12 C13 C14 -178.4(5) .
C13 N1 C15 C16 118.0(5) .
C13 N1 C15 C20 -64.3(7) .
C20 C15 C16 C17 0.5(8) .
N1 C15 C16 C17 178.3(4) .
C15 C16 C17 C18 -1.1(8) .
C16 C17 C18 C19 1.9(8) .
C16 C17 C18 C21 -177.3(5) .
C17 C18 C19 C20 -2.2(8) .
C21 C18 C19 C20 177.1(5) .
C16 C15 C20 C19 -0.8(8) .
N1 C15 C20 C19 -178.5(5) .
C18 C19 C20 C15 1.7(9) .
Zn1 O2 C21 O3 -5.7(6) .
Zn1 O2 C21 C18 172.5(3) .
C17 C18 C21 O3 163.6(5) .
C19 C18 C21 O3 -15.7(7) .
C17 C18 C21 O2 -14.7(6) .
C19 C18 C21 O2 166.1(5) .
C26 Fe2 C22 C23 118.2(6) .
C25 Fe2 C22 C23 80.2(5) .
C31 Fe2 C22 C23 154.3(8) .
C30 Fe2 C22 C23 -167.6(4) .
C24 Fe2 C22 C23 36.9(4) .
C29 Fe2 C22 C23 -124.8(4) .
C27 Fe2 C22 C23 -44.7(8) .
C28 Fe2 C22 C23 -81.7(4) .
C25 Fe2 C22 C26 -38.0(5) .
C31 Fe2 C22 C26 36.1(11) .
C30 Fe2 C22 C26 74.2(6) .
C24 Fe2 C22 C26 -81.2(5) .
C23 Fe2 C22 C26 -118.2(6) .
C29 Fe2 C22 C26 117.1(5) .
C27 Fe2 C22 C26 -162.9(6) .
C28 Fe2 C22 C26 160.1(5) .
C26 C22 C23 C24 -0.2(7) .
Fe2 C22 C23 C24 -60.2(5) .
C26 C22 C23 Fe2 59.9(5) .
C26 Fe2 C23 C24 80.3(6) .
C25 Fe2 C23 C24 36.9(5) .
C22 Fe2 C23 C24 118.9(6) .
C31 Fe2 C23 C24 -45.7(8) .
C30 Fe2 C23 C24 157.4(7) .
C29 Fe2 C23 C24 -165.9(4) .
C27 Fe2 C23 C24 -81.5(5) .
C28 Fe2 C23 C24 -124.3(5) .
C26 Fe2 C23 C22 -38.7(5) .
C25 Fe2 C23 C22 -82.1(5) .
C31 Fe2 C23 C22 -164.6(5) .
C30 Fe2 C23 C22 38.4(10) .
C24 Fe2 C23 C22 -118.9(6) .
C29 Fe2 C23 C22 75.2(5) .
C27 Fe2 C23 C22 159.6(4) .
C28 Fe2 C23 C22 116.8(5) .
C22 C23 C24 C25 0.7(8) .
Fe2 C23 C24 C25 -59.0(5) .
C22 C23 C24 Fe2 59.7(4) .
C26 Fe2 C24 C23 -82.2(5) .
C25 Fe2 C24 C23 -120.2(7) .
C22 Fe2 C24 C23 -37.4(4) .
C31 Fe2 C24 C23 158.6(4) .
C30 Fe2 C24 C23 -165.4(5) .
C29 Fe2 C24 C23 40.0(10) .
C27 Fe2 C24 C23 116.2(4) .
C28 Fe2 C24 C23 74.9(5) .
C26 Fe2 C24 C25 38.0(5) .
C22 Fe2 C24 C25 82.8(6) .
C31 Fe2 C24 C25 -81.2(6) .
C30 Fe2 C24 C25 -45.2(8) .
C23 Fe2 C24 C25 120.2(7) .
C29 Fe2 C24 C25 160.2(8) .
C27 Fe2 C24 C25 -123.6(6) .
C28 Fe2 C24 C25 -164.9(5) .
C23 C24 C25 C26 -0.9(9) .
Fe2 C24 C25 C26 -60.8(6) .
C23 C24 C25 Fe2 59.9(5) .
C22 Fe2 C25 C26 39.0(5) .
C31 Fe2 C25 C26 -125.4(6) .
C30 Fe2 C25 C26 -82.2(6) .
C24 Fe2 C25 C26 118.0(8) .
C23 Fe2 C25 C26 81.8(6) .
C29 Fe2 C25 C26 -47.0(10) .
C27 Fe2 C25 C26 -166.4(5) .
C28 Fe2 C25 C26 160.6(8) .
C26 Fe2 C25 C24 -118.0(8) .
C22 Fe2 C25 C24 -79.1(5) .
C31 Fe2 C25 C24 116.6(5) .
C30 Fe2 C25 C24 159.8(4) .
C23 Fe2 C25 C24 -36.2(5) .
C29 Fe2 C25 C24 -165.0(5) .
C27 Fe2 C25 C24 75.6(6) .
C28 Fe2 C25 C24 42.6(12) .
C24 C25 C26 C22 0.7(9) .
Fe2 C25 C26 C22 -60.7(5) .
C24 C25 C26 Fe2 61.4(5) .
C23 C22 C26 C25 -0.3(8) .
Fe2 C22 C26 C25 60.8(5) .
C23 C22 C26 Fe2 -61.1(5) .
C22 Fe2 C26 C25 -117.4(7) .
C31 Fe2 C26 C25 73.8(6) .
C30 Fe2 C26 C25 116.2(6) .
C24 Fe2 C26 C25 -37.8(5) .
C23 Fe2 C26 C25 -80.1(6) .
C29 Fe2 C26 C25 159.9(5) .
C27 Fe2 C26 C25 38.6(11) .
C28 Fe2 C26 C25 -164.8(6) .
C25 Fe2 C26 C22 117.4(7) .
C31 Fe2 C26 C22 -168.7(4) .
C30 Fe2 C26 C22 -126.4(4) .
C24 Fe2 C26 C22 79.6(4) .
C23 Fe2 C26 C22 37.3(4) .
C29 Fe2 C26 C22 -82.7(5) .
C27 Fe2 C26 C22 156.0(7) .
C28 Fe2 C26 C22 -47.4(8) .
C26 Fe2 C27 C31 46.3(10) .
C25 Fe2 C27 C31 75.5(5) .
C22 Fe2 C27 C31 -172.2(5) .
C30 Fe2 C27 C31 -38.0(3) .
C24 Fe2 C27 C31 115.9(4) .
C23 Fe2 C27 C31 156.6(4) .
C29 Fe2 C27 C31 -82.6(3) .
C28 Fe2 C27 C31 -119.7(4) .
C26 Fe2 C27 C28 166.0(8) .
C25 Fe2 C27 C28 -164.8(4) .
C22 Fe2 C27 C28 -52.5(7) .
C31 Fe2 C27 C28 119.7(4) .
C30 Fe2 C27 C28 81.8(3) .
C24 Fe2 C27 C28 -124.4(4) .
C23 Fe2 C27 C28 -83.7(4) .
C29 Fe2 C27 C28 37.1(3) .
C31 C27 C28 C29 -0.1(6) .
Fe2 C27 C28 C29 -59.0(3) .
C31 C27 C28 Fe2 58.9(4) .
C26 Fe2 C28 C27 -169.1(7) .
C25 Fe2 C28 C27 43.4(10) .
C22 Fe2 C28 C27 156.7(4) .
C31 Fe2 C28 C27 -37.2(3) .
C30 Fe2 C28 C27 -81.5(3) .
C24 Fe2 C28 C27 75.5(4) .
C23 Fe2 C28 C27 115.2(4) .
C29 Fe2 C28 C27 -120.1(4) .
C26 Fe2 C28 C29 -49.1(8) .
C25 Fe2 C28 C29 163.5(9) .
C22 Fe2 C28 C29 -83.3(4) .
C31 Fe2 C28 C29 82.9(3) .
C30 Fe2 C28 C29 38.5(3) .
C24 Fe2 C28 C29 -164.5(4) .
C23 Fe2 C28 C29 -124.7(4) .
C27 Fe2 C28 C29 120.1(4) .
C27 C28 C29 C30 0.1(5) .
Fe2 C28 C29 C30 -59.0(3) .
C27 C28 C29 Fe2 59.1(4) .
C26 Fe2 C29 C28 159.4(5) .
C25 Fe2 C29 C28 -167.1(7) .
C22 Fe2 C29 C28 116.1(4) .
C31 Fe2 C29 C28 -80.4(3) .
C30 Fe2 C29 C28 -118.7(4) .
C24 Fe2 C29 C28 45.6(9) .
C23 Fe2 C29 C28 75.7(4) .
C27 Fe2 C29 C28 -37.1(3) .
C26 Fe2 C29 C30 -82.0(5) .
C25 Fe2 C29 C30 -48.5(8) .
C22 Fe2 C29 C30 -125.3(4) .
C31 Fe2 C29 C30 38.3(2) .
C24 Fe2 C29 C30 164.2(7) .
C23 Fe2 C29 C30 -165.7(3) .
C27 Fe2 C29 C30 81.6(3) .
C28 Fe2 C29 C30 118.7(4) .
C28 C29 C30 C31 0.0(5) .
Fe2 C29 C30 C31 -59.7(3) .
C28 C29 C30 C32 176.7(4) .
Fe2 C29 C30 C32 117.1(5) .
C28 C29 C30 Fe2 59.7(3) .
C26 Fe2 C30 C31 -124.0(5) .
C25 Fe2 C30 C31 -82.1(5) .
C22 Fe2 C30 C31 -165.4(4) .
C24 Fe2 C30 C31 -50.3(7) .
C23 Fe2 C30 C31 164.8(7) .
C29 Fe2 C30 C31 118.3(4) .
C27 Fe2 C30 C31 37.2(3) .
C28 Fe2 C30 C31 80.6(3) .
C26 Fe2 C30 C29 117.7(5) .
C25 Fe2 C30 C29 159.6(5) .
C22 Fe2 C30 C29 76.3(4) .
C31 Fe2 C30 C29 -118.3(4) .
C24 Fe2 C30 C29 -168.6(6) .
C23 Fe2 C30 C29 46.5(8) .
C27 Fe2 C30 C29 -81.1(3) .
C28 Fe2 C30 C29 -37.7(3) .
C26 Fe2 C30 C32 -4.6(6) .
C25 Fe2 C30 C32 37.3(6) .
C22 Fe2 C30 C32 -46.0(5) .
C31 Fe2 C30 C32 119.4(5) .
C24 Fe2 C30 C32 69.1(7) .
C23 Fe2 C30 C32 -75.8(9) .
C29 Fe2 C30 C32 -122.3(5) .
C27 Fe2 C30 C32 156.6(4) .
C28 Fe2 C30 C32 -160.0(4) .
C28 C27 C31 C30 0.1(6) .
Fe2 C27 C31 C30 59.3(3) .
C28 C27 C31 Fe2 -59.2(4) .
C29 C30 C31 C27 -0.1(6) .
C32 C30 C31 C27 -176.9(4) .
Fe2 C30 C31 C27 -59.9(4) .
C29 C30 C31 Fe2 59.9(3) .
C32 C30 C31 Fe2 -117.0(5) .
C26 Fe2 C31 C27 -164.0(5) .
C25 Fe2 C31 C27 -123.9(5) .
C22 Fe2 C31 C27 167.6(8) .
C30 Fe2 C31 C27 119.4(4) .
C24 Fe2 C31 C27 -82.6(4) .
C23 Fe2 C31 C27 -51.2(7) .
C29 Fe2 C31 C27 80.8(3) .
C28 Fe2 C31 C27 37.3(3) .
C26 Fe2 C31 C30 76.6(5) .
C25 Fe2 C31 C30 116.7(5) .
C22 Fe2 C31 C30 48.2(10) .
C24 Fe2 C31 C30 158.0(4) .
C23 Fe2 C31 C30 -170.6(5) .
C29 Fe2 C31 C30 -38.6(3) .
C27 Fe2 C31 C30 -119.4(4) .
C28 Fe2 C31 C30 -82.1(3) .
C31 C30 C32 O4 5.1(7) .
C29 C30 C32 O4 -171.1(5) .
Fe2 C30 C32 O4 -82.1(5) .
C31 C30 C32 C33 -172.9(5) .
C29 C30 C32 C33 10.9(7) .
Fe2 C30 C32 C33 99.9(5) .
O4 C32 C33 C34 -2.2(8) .
C30 C32 C33 C34 175.7(5) .
C36 N4 C34 C33 179.4(5) .
C36 N4 C34 C35 -3.2(8) .
C32 C33 C34 N4 4.7(8) .
C32 C33 C34 C35 -172.7(5) .
C34 N4 C36 C37 -40.5(8) .
C34 N4 C36 C41 142.7(5) .
C41 C36 C37 C38 -2.2(7) .
N4 C36 C37 C38 -178.9(4) .
C36 C37 C38 C39 0.1(6) .
C37 C38 C39 C40 2.3(6) .
C37 C38 C39 C42 -177.8(4) .
C38 C39 C40 C41 -2.7(6) .
C42 C39 C40 C41 177.4(4) .
C39 C40 C41 C36 0.6(7) .
C37 C36 C41 C40 1.8(7) .
N4 C36 C41 C40 178.7(4) .
Zn1 O6 C42 O5 -63.9(7) 2_767
Zn1 O6 C42 C39 118.7(5) 2_767
Zn1 O5 C42 O6 3.0(5) .
Zn1 O5 C42 C39 -179.7(2) .
C40 C39 C42 O6 2.1(5) .
C38 C39 C42 O6 -177.8(3) .
C40 C39 C42 O5 -175.4(4) .
C38 C39 C42 O5 4.6(5) .
C47 N2 C43 C44 -1.1(8) .
Zn1 N2 C43 C44 172.5(4) 1_655
N2 C43 C44 C45 -0.3(9) .
C43 C44 C45 C46 1.3(8) .
C43 C44 C45 C48 -179.5(5) .
C44 C45 C46 C47 -0.9(8) .
C48 C45 C46 C47 179.8(5) .
C43 N2 C47 C46 1.5(9) .
Zn1 N2 C47 C46 -172.2(5) 1_655
C45 C46 C47 N2 -0.5(10) .
C44 C45 C48 C49 1.3(7) .
C46 C45 C48 C49 -179.5(5) .
C44 C45 C48 C52 -178.4(5) .
C46 C45 C48 C52 0.8(7) .
C52 C48 C49 C50 -0.1(7) .
C45 C48 C49 C50 -179.9(4) .
C51 N3 C50 C49 -2.5(7) .
Zn1 N3 C50 C49 175.1(4) .
C48 C49 C50 N3 1.5(8) .
C50 N3 C51 C52 2.3(7) .
Zn1 N3 C51 C52 -175.3(4) .
N3 C51 C52 C48 -1.1(8) .
C49 C48 C52 C51 -0.1(7) .
C45 C48 C52 C51 179.7(4) .
