#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/34/4503492.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_4503492
loop_
_publ_author_name
'Liu, Yaru'
'Hou, Hongwei'
'Chen, Qianru'
'Fan, Yaoting'
_publ_section_title
;
 From Multifunctional Precursor to Novel Reaction Products:
 Oligimerization and Central Metal Ion Exchange Reaction of Ferrocenyl
 Carboxylate Complexes
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1435
_journal_paper_doi               10.1021/cg701221f
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C52 H48 Cd Fe2 N4 O10.5'
_chemical_formula_weight         1121.04
_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                96.320(2)
_cell_angle_beta                 96.695(2)
_cell_angle_gamma                110.307(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0679(18)
_cell_length_b                   14.208(2)
_cell_length_c                   16.042(3)
_cell_measurement_reflns_used    8072
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.34
_cell_volume                     2528.3(7)
_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 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0112
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16002
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_T_max  0.7017
_exptl_absorpt_correction_T_min  0.6478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       red
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.37
_refine_diff_density_max         1.882
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         11226
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.133
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0966P)²+3.0780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1482
_reflns_number_gt                9485
_reflns_number_total             11226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg701221f-file001.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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C52 H48 Cd Fe2 N4 O10.50'
_cod_database_code               4503492
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
Cd1 Cd 0.12916(2) 0.015258(18) 0.437427(14) 0.03817(9) Uani 1 1 d .
Fe1 Fe 0.03193(5) 0.35957(4) 0.11229(4) 0.04818(14) Uani 1 1 d .
Fe2 Fe 0.39377(5) 0.52178(4) 0.77758(3) 0.04842(14) Uani 1 1 d .
O1 O 0.0805(3) 0.1205(3) 0.36014(19) 0.0650(8) Uani 1 1 d .
O2 O 0.0126(3) -0.0199(2) 0.2654(2) 0.0733(9) Uani 1 1 d .
O3 O -0.2940(3) 0.0860(3) 0.2030(3) 0.0946(13) Uani 1 1 d .
O4 O 0.2533(2) 0.1558(2) 0.54384(17) 0.0562(7) Uani 1 1 d .
O5 O 0.0642(2) 0.0894(2) 0.55565(17) 0.0518(6) Uani 1 1 d .
O6 O 0.0597(3) 0.3508(3) 0.6364(3) 0.0754(10) Uani 1 1 d .
O7 O 0.8990(10) 0.0089(9) 0.9217(7) 0.262(5) Uani 1 1 d U
H7WA H 0.8318 0.0060 0.8962 0.314 Uiso 1 1 d R
H7WB H 0.9453 0.0131 0.8851 0.314 Uiso 1 1 d R
O8 O 0.0949(18) 0.402(3) 0.4794(8) 1.06(6) Uani 1 1 d .
H8WA H 0.1576 0.3994 0.5078 1.267 Uiso 1 1 d R
H8WB H 0.1167 0.4524 0.4532 1.267 Uiso 1 1 d R
O9 O 0.6780(17) 0.4861(16) 0.5989(8) 0.402(12) Uani 1 1 d .
H9WA H 0.6052 0.4722 0.5776 0.483 Uiso 1 1 d R
H9WB H 0.7212 0.5383 0.5807 0.483 Uiso 1 1 d R
O10 O 0.614(3) 0.6597(12) 0.5175(14) 0.59(2) Uani 1 1 d .
H10A H 0.5802 0.5961 0.5162 0.703 Uiso 1 1 d R
H10B H 0.6804 0.6811 0.5513 0.703 Uiso 1 1 d R
N1 N -0.1382(3) 0.0452(2) 0.1704(2) 0.0495(7) Uani 1 1 d .
N2 N 0.0860(2) 0.2233(2) 0.69916(18) 0.0392(6) Uani 1 1 d .
N3 N 0.2902(3) 0.0124(2) 0.37213(19) 0.0460(7) Uani 1 1 d .
N4 N 0.1969(3) -0.1043(2) 0.49010(19) 0.0440(6) Uani 1 1 d .
C1 C -0.0640(3) 0.2789(3) 0.1947(2) 0.0462(8) Uani 1 1 d .
C2 C -0.0329(5) 0.3851(3) 0.2199(3) 0.0616(11) Uani 1 1 d .
H2 H 0.0157 0.4246 0.2741 0.074 Uiso 1 1 calc R
C3 C -0.0810(5) 0.4246(4) 0.1556(4) 0.0763(15) Uani 1 1 d .
H3 H -0.0725 0.4959 0.1568 0.092 Uiso 1 1 calc R
C4 C -0.1428(4) 0.3440(4) 0.0873(4) 0.0743(15) Uani 1 1 d .
H4 H -0.1852 0.3495 0.0332 0.089 Uiso 1 1 calc R
C5 C -0.1331(3) 0.2535(3) 0.1117(3) 0.0556(10) Uani 1 1 d .
H5 H -0.1671 0.1856 0.0770 0.067 Uiso 1 1 calc R
C6 C 0.1796(5) 0.3232(6) 0.1088(5) 0.096(2) Uani 1 1 d .
H6 H 0.2000 0.2742 0.1399 0.115 Uiso 1 1 calc R
C7 C 0.2119(5) 0.4297(6) 0.1394(6) 0.105(2) Uani 1 1 d .
H7A H 0.2590 0.4666 0.1948 0.127 Uiso 1 1 calc R
C8 C 0.1660(7) 0.4703(5) 0.0761(6) 0.106(2) Uani 1 1 d .
H8A H 0.1736 0.5416 0.0800 0.127 Uiso 1 1 calc R
C9 C 0.1039(7) 0.3938(6) 0.0056(5) 0.100(2) Uani 1 1 d .
H9A H 0.0627 0.4022 -0.0478 0.120 Uiso 1 1 calc R
C10 C 0.1123(7) 0.3014(6) 0.0277(5) 0.102(2) Uani 1 1 d .
H10 H 0.0772 0.2344 -0.0082 0.122 Uiso 1 1 calc R
C11 C -0.0189(3) 0.2167(3) 0.2451(2) 0.0445(7) Uani 1 1 d .
H11 H 0.0394 0.2530 0.2919 0.053 Uiso 1 1 calc R
C12 C -0.0474(3) 0.1166(3) 0.2350(2) 0.0423(7) Uani 1 1 d .
C13 C 0.0198(4) 0.0694(3) 0.2913(3) 0.0508(9) Uani 1 1 d .
C14 C -0.2548(4) 0.0266(4) 0.1666(3) 0.0642(11) Uani 1 1 d .
C15 C -0.3380(4) -0.0712(3) 0.1105(3) 0.0625(11) Uani 1 1 d .
C16 C -0.4479(5) -0.0712(5) 0.0776(4) 0.0919(18) Uani 1 1 d .
H16 H -0.4686 -0.0152 0.0925 0.110 Uiso 1 1 calc R
C17 C -0.5291(6) -0.1565(6) 0.0213(5) 0.115(3) Uani 1 1 d .
H17 H -0.6025 -0.1559 -0.0032 0.138 Uiso 1 1 calc R
C18 C -0.5003(7) -0.2405(5) 0.0027(4) 0.102(2) Uani 1 1 d .
H18 H -0.5539 -0.2970 -0.0346 0.123 Uiso 1 1 calc R
C19 C -0.3926(8) -0.2412(4) 0.0390(5) 0.111(2) Uani 1 1 d .
H19 H -0.3747 -0.2995 0.0279 0.133 Uiso 1 1 calc R
C20 C -0.3088(6) -0.1556(4) 0.0925(4) 0.0857(16) Uani 1 1 d .
H20 H -0.2345 -0.1557 0.1155 0.103 Uiso 1 1 calc R
C21 C 0.3418(3) 0.3673(3) 0.7725(2) 0.0438(7) Uani 1 1 d .
C22 C 0.4672(3) 0.4174(3) 0.8077(3) 0.0517(9) Uani 1 1 d .
H22 H 0.5340 0.4060 0.7846 0.062 Uiso 1 1 calc R
C23 C 0.4765(4) 0.4867(3) 0.8824(3) 0.0555(9) Uani 1 1 d .
H23 H 0.5510 0.5316 0.9194 0.067 Uiso 1 1 calc R
C24 C 0.3603(4) 0.4796(3) 0.8932(2) 0.0514(9) Uani 1 1 d .
H24 H 0.3403 0.5195 0.9389 0.062 Uiso 1 1 calc R
C25 C 0.2768(3) 0.4075(3) 0.8267(2) 0.0445(7) Uani 1 1 d .
H25 H 0.1896 0.3884 0.8188 0.053 Uiso 1 1 calc R
C26 C 0.3750(8) 0.5502(5) 0.6561(4) 0.097(2) Uani 1 1 d .
H26 H 0.3521 0.4992 0.6046 0.117 Uiso 1 1 calc R
C27 C 0.4933(8) 0.6052(6) 0.6985(5) 0.110(3) Uani 1 1 d .
H27 H 0.5665 0.5997 0.6814 0.132 Uiso 1 1 calc R
C28 C 0.4872(6) 0.6705(4) 0.7685(4) 0.0870(17) Uani 1 1 d .
H28 H 0.5550 0.7188 0.8096 0.104 Uiso 1 1 calc R
C29 C 0.3657(5) 0.6542(4) 0.7684(4) 0.0763(14) Uani 1 1 d .
H29 H 0.3344 0.6891 0.8105 0.092 Uiso 1 1 calc R
C30 C 0.2961(6) 0.5796(4) 0.6998(4) 0.0792(14) Uani 1 1 d .
H30 H 0.2087 0.5541 0.6844 0.095 Uiso 1 1 calc R
C31 C 0.3000(3) 0.2932(3) 0.6950(2) 0.0430(7) Uani 1 1 d .
H31 H 0.3592 0.2905 0.6635 0.052 Uiso 1 1 calc R
C32 C 0.1894(3) 0.2282(3) 0.6618(2) 0.0397(7) Uani 1 1 d .
C33 C 0.1686(3) 0.1543(3) 0.5828(2) 0.0398(7) Uani 1 1 d .
C34 C 0.0266(3) 0.2859(3) 0.6822(2) 0.0448(8) Uani 1 1 d .
C35 C -0.0809(3) 0.2737(3) 0.7243(3) 0.0496(9) Uani 1 1 d .
C36 C -0.1046(5) 0.2220(4) 0.7918(3) 0.0705(12) Uani 1 1 d .
H36 H -0.0534 0.1907 0.8127 0.085 Uiso 1 1 calc R
C37 C -0.2050(6) 0.2163(5) 0.8289(4) 0.0932(18) Uani 1 1 d .
H37 H -0.2204 0.1815 0.8746 0.112 Uiso 1 1 calc R
C38 C -0.2802(5) 0.2612(5) 0.7988(5) 0.093(2) Uani 1 1 d .
H38 H -0.3472 0.2568 0.8237 0.111 Uiso 1 1 calc R
C39 C -0.2585(5) 0.3121(5) 0.7330(5) 0.0879(19) Uani 1 1 d .
H39 H -0.3112 0.3422 0.7125 0.106 Uiso 1 1 calc R
C40 C -0.1594(4) 0.3203(4) 0.6956(3) 0.0655(12) Uani 1 1 d .
H40 H -0.1447 0.3571 0.6509 0.079 Uiso 1 1 calc R
C41 C 0.1531(4) -0.1596(4) 0.5485(3) 0.0621(10) Uani 1 1 d .
H41 H 0.0841 -0.1562 0.5668 0.074 Uiso 1 1 calc R
C42 C 0.2054(6) -0.2223(4) 0.5835(3) 0.0752(14) Uani 1 1 d .
H42 H 0.1727 -0.2591 0.6250 0.090 Uiso 1 1 calc R
C43 C 0.3048(5) -0.2290(4) 0.5565(3) 0.0711(13) Uani 1 1 d .
H43 H 0.3401 -0.2715 0.5788 0.085 Uiso 1 1 calc R
C44 C 0.3555(4) -0.1717(3) 0.4943(3) 0.0518(9) Uani 1 1 d .
C45 C 0.4617(4) -0.1729(4) 0.4633(3) 0.0667(13) Uani 1 1 d .
H45 H 0.5006 -0.2136 0.4846 0.080 Uiso 1 1 calc R
C46 C 0.5057(4) -0.1180(4) 0.4056(3) 0.0655(12) Uani 1 1 d .
H46 H 0.5747 -0.1210 0.3870 0.079 Uiso 1 1 calc R
C47 C 0.4491(3) -0.0533(3) 0.3706(3) 0.0567(10) Uani 1 1 d .
C48 C 0.4941(4) 0.0089(4) 0.3109(3) 0.0706(13) Uani 1 1 d .
H48 H 0.5626 0.0082 0.2900 0.085 Uiso 1 1 calc R
C49 C 0.4385(5) 0.0690(4) 0.2842(4) 0.0786(15) Uani 1 1 d .
H49 H 0.4679 0.1100 0.2444 0.094 Uiso 1 1 calc R
C50 C 0.3364(4) 0.0703(4) 0.3160(3) 0.0633(11) Uani 1 1 d .
H50 H 0.2992 0.1134 0.2972 0.076 Uiso 1 1 calc R
C51 C 0.3450(3) -0.0488(3) 0.4002(2) 0.0426(7) Uani 1 1 d .
C52 C 0.2964(3) -0.1101(3) 0.4627(2) 0.0407(7) Uani 1 1 d .
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'
Cd Cd -0.8075 1.2024 '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
O1 Cd1 O5 97.06(12) . 2_556
O1 Cd1 N4 166.69(11) . .
O5 Cd1 N4 88.52(11) 2_556 .
O1 Cd1 N3 96.04(12) . .
O5 Cd1 N3 139.71(10) 2_556 .
N4 Cd1 N3 72.22(11) . .
O1 Cd1 O4 90.60(12) . .
O5 Cd1 O4 125.12(9) 2_556 .
N4 Cd1 O4 96.07(11) . .
N3 Cd1 O4 92.59(10) . .
O1 Cd1 O5 88.35(11) . .
O5 Cd1 O5 71.75(10) 2_556 .
N4 Cd1 O5 104.89(10) . .
N3 Cd1 O5 146.60(10) . .
O4 Cd1 O5 54.18(9) . .
C6 Fe1 C10 40.2(3) . .
C6 Fe1 C7 41.6(3) . .
C10 Fe1 C7 69.0(3) . .
C6 Fe1 C2 124.2(3) . .
C10 Fe1 C2 160.5(3) . .
C7 Fe1 C2 107.0(3) . .
C6 Fe1 C8 68.1(3) . .
C10 Fe1 C8 68.5(3) . .
C7 Fe1 C8 39.8(3) . .
C2 Fe1 C8 121.4(3) . .
C6 Fe1 C4 158.3(3) . .
C10 Fe1 C4 122.6(3) . .
C7 Fe1 C4 158.6(3) . .
C2 Fe1 C4 68.1(2) . .
C8 Fe1 C4 123.5(3) . .
C6 Fe1 C3 159.8(3) . .
C10 Fe1 C3 158.3(3) . .
C7 Fe1 C3 122.2(3) . .
C2 Fe1 C3 40.0(2) . .
C8 Fe1 C3 107.2(3) . .
C4 Fe1 C3 40.8(2) . .
C6 Fe1 C9 68.5(3) . .
C10 Fe1 C9 41.3(3) . .
C7 Fe1 C9 68.4(3) . .
C2 Fe1 C9 156.7(3) . .
C8 Fe1 C9 40.6(3) . .
C4 Fe1 C9 107.3(3) . .
C3 Fe1 C9 121.6(3) . .
C6 Fe1 C5 122.5(2) . .
C10 Fe1 C5 108.1(3) . .
C7 Fe1 C5 158.5(3) . .
C2 Fe1 C5 68.3(2) . .
C8 Fe1 C5 160.6(3) . .
C4 Fe1 C5 41.00(18) . .
C3 Fe1 C5 68.6(2) . .
C9 Fe1 C5 124.2(3) . .
C6 Fe1 C1 107.7(2) . .
C10 Fe1 C1 123.8(2) . .
C7 Fe1 C1 121.9(3) . .
C2 Fe1 C1 40.90(16) . .
C8 Fe1 C1 157.0(3) . .
C4 Fe1 C1 68.93(17) . .
C3 Fe1 C1 68.53(17) . .
C9 Fe1 C1 161.0(3) . .
C5 Fe1 C1 40.85(16) . .
C27 Fe2 C23 120.2(3) . .
C27 Fe2 C22 107.5(2) . .
C23 Fe2 C22 40.93(16) . .
C27 Fe2 C25 163.8(3) . .
C23 Fe2 C25 68.05(16) . .
C22 Fe2 C25 68.70(16) . .
C27 Fe2 C24 154.5(3) . .
C23 Fe2 C24 39.97(17) . .
C22 Fe2 C24 68.08(17) . .
C25 Fe2 C24 40.28(14) . .
C27 Fe2 C26 40.6(3) . .
C23 Fe2 C26 155.2(3) . .
C22 Fe2 C26 120.4(2) . .
C25 Fe2 C26 126.5(3) . .
C24 Fe2 C26 163.6(3) . .
C27 Fe2 C29 67.1(2) . .
C23 Fe2 C29 126.7(2) . .
C22 Fe2 C29 163.4(2) . .
C25 Fe2 C29 120.85(19) . .
C24 Fe2 C29 109.5(2) . .
C26 Fe2 C29 66.6(3) . .
C27 Fe2 C21 125.9(2) . .
C23 Fe2 C21 68.88(15) . .
C22 Fe2 C21 41.19(14) . .
C25 Fe2 C21 40.94(14) . .
C24 Fe2 C21 68.34(15) . .
C26 Fe2 C21 107.9(2) . .
C29 Fe2 C21 154.7(2) . .
C27 Fe2 C28 40.1(3) . .
C23 Fe2 C28 108.1(2) . .
C22 Fe2 C28 125.8(2) . .
C25 Fe2 C28 154.7(2) . .
C24 Fe2 C28 120.7(2) . .
C26 Fe2 C28 67.5(3) . .
C29 Fe2 C28 40.1(2) . .
C21 Fe2 C28 163.2(2) . .
C27 Fe2 C30 68.0(3) . .
C23 Fe2 C30 163.3(2) . .
C22 Fe2 C30 154.5(2) . .
C25 Fe2 C30 108.2(2) . .
C24 Fe2 C30 126.8(2) . .
C26 Fe2 C30 39.9(3) . .
C29 Fe2 C30 40.0(2) . .
C21 Fe2 C30 119.7(2) . .
C28 Fe2 C30 67.9(3) . .
C13 O1 Cd1 107.8(3) . .
C33 O4 Cd1 93.3(2) . .
C33 O5 Cd1 157.3(2) . 2_556
C33 O5 Cd1 92.2(2) . .
Cd1 O5 Cd1 108.25(10) 2_556 .
H7WA O7 H7WB 107.7 . .
H8WA O8 H8WB 107.5 . .
H9WA O9 H9WB 108.6 . .
H10A O10 H10B 109.1 . .
C14 N1 C12 124.0(3) . .
C34 N2 C32 120.7(3) . .
C50 N3 C51 118.8(4) . .
C50 N3 Cd1 125.9(3) . .
C51 N3 Cd1 115.1(2) . .
C41 N4 C52 118.5(3) . .
C41 N4 Cd1 126.1(3) . .
C52 N4 Cd1 115.1(2) . .
C2 C1 C5 106.6(4) . .
C2 C1 C11 123.1(4) . .
C5 C1 C11 130.0(4) . .
C2 C1 Fe1 68.9(2) . .
C5 C1 Fe1 69.4(2) . .
C11 C1 Fe1 121.9(3) . .
C3 C2 C1 109.6(5) . .
C3 C2 Fe1 70.4(3) . .
C1 C2 Fe1 70.2(2) . .
C3 C2 H2 125.2 . .
C1 C2 H2 125.2 . .
Fe1 C2 H2 125.2 . .
C2 C3 C4 108.0(4) . .
C2 C3 Fe1 69.6(3) . .
C4 C3 Fe1 69.4(3) . .
C2 C3 H3 126.0 . .
C4 C3 H3 126.0 . .
Fe1 C3 H3 126.0 . .
C3 C4 C5 107.7(4) . .
C3 C4 Fe1 69.9(3) . .
C5 C4 Fe1 69.8(2) . .
C3 C4 H4 126.1 . .
C5 C4 H4 126.1 . .
Fe1 C4 H4 126.1 . .
C4 C5 C1 108.0(4) . .
C4 C5 Fe1 69.2(3) . .
C1 C5 Fe1 69.8(2) . .
C4 C5 H5 126.0 . .
C1 C5 H5 126.0 . .
Fe1 C5 H5 126.0 . .
C10 C6 C7 108.0(7) . .
C10 C6 Fe1 69.7(3) . .
C7 C6 Fe1 69.0(3) . .
C10 C6 H6 126.0 . .
C7 C6 H6 126.0 . .
Fe1 C6 H6 126.0 . .
C8 C7 C6 107.2(7) . .
C8 C7 Fe1 70.1(4) . .
C6 C7 Fe1 69.4(3) . .
C8 C7 H7A 126.4 . .
C6 C7 H7A 126.4 . .
Fe1 C7 H7A 126.4 . .
C7 C8 C9 110.1(7) . .
C7 C8 Fe1 70.1(3) . .
C9 C8 Fe1 70.4(3) . .
C7 C8 H8A 124.9 . .
C9 C8 H8A 124.9 . .
Fe1 C8 H8A 124.9 . .
C8 C9 C10 106.4(7) . .
C8 C9 Fe1 69.0(3) . .
C10 C9 Fe1 68.7(3) . .
C8 C9 H9A 126.8 . .
C10 C9 H9A 126.8 . .
Fe1 C9 H9A 126.8 . .
C6 C10 C9 108.2(7) . .
C6 C10 Fe1 70.1(3) . .
C9 C10 Fe1 70.1(3) . .
C6 C10 H10 125.9 . .
C9 C10 H10 125.9 . .
Fe1 C10 H10 125.9 . .
C12 C11 C1 130.5(3) . .
C12 C11 H11 114.7 . .
C1 C11 H11 114.7 . .
C11 C12 N1 124.9(3) . .
C11 C12 C13 121.0(3) . .
N1 C12 C13 114.1(3) . .
O1 C13 O2 123.5(4) . .
O1 C13 C12 118.7(4) . .
O2 C13 C12 117.9(4) . .
O3 C14 N1 122.9(4) . .
O3 C14 C15 121.3(5) . .
N1 C14 C15 115.7(4) . .
C20 C15 C16 120.7(5) . .
C20 C15 C14 124.0(5) . .
C16 C15 C14 115.3(5) . .
C15 C16 C17 119.6(6) . .
C15 C16 H16 120.2 . .
C17 C16 H16 120.2 . .
C18 C17 C16 120.0(6) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C19 119.8(6) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
C18 C19 C20 120.9(7) . .
C18 C19 H19 119.5 . .
C20 C19 H19 119.5 . .
C15 C20 C19 118.9(6) . .
C15 C20 H20 120.6 . .
C19 C20 H20 120.5 . .
C25 C21 C22 106.9(3) . .
C25 C21 C31 130.7(3) . .
C22 C21 C31 122.4(3) . .
C25 C21 Fe2 69.4(2) . .
C22 C21 Fe2 69.2(2) . .
C31 C21 Fe2 125.0(3) . .
C23 C22 C21 107.7(3) . .
C23 C22 Fe2 69.8(2) . .
C21 C22 Fe2 69.6(2) . .
C23 C22 H22 126.1 . .
C21 C22 H22 126.1 . .
Fe2 C22 H22 126.1 . .
C24 C23 C22 108.0(3) . .
C24 C23 Fe2 70.0(2) . .
C22 C23 Fe2 69.3(2) . .
C24 C23 H23 126.0 . .
C22 C23 H23 126.0 . .
Fe2 C23 H23 126.0 . .
C23 C24 C25 109.2(3) . .
C23 C24 Fe2 70.0(2) . .
C25 C24 Fe2 69.7(2) . .
C23 C24 H24 125.4 . .
C25 C24 H24 125.4 . .
Fe2 C24 H24 125.4 . .
C24 C25 C21 108.1(3) . .
C24 C25 Fe2 70.0(2) . .
C21 C25 Fe2 69.6(2) . .
C24 C25 H25 125.9 . .
C21 C25 H25 125.9 . .
Fe2 C25 H25 125.9 . .
C30 C26 C27 109.0(6) . .
C30 C26 Fe2 70.3(3) . .
C27 C26 Fe2 69.8(3) . .
C30 C26 H26 125.5 . .
C27 C26 H26 125.5 . .
Fe2 C26 H26 125.5 . .
C26 C27 C28 107.5(6) . .
C26 C27 Fe2 69.6(3) . .
C28 C27 Fe2 70.4(3) . .
C26 C27 H27 126.2 . .
C28 C27 H27 126.2 . .
Fe2 C27 H27 126.3 . .
C29 C28 C27 107.1(6) . .
C29 C28 Fe2 69.6(3) . .
C27 C28 Fe2 69.5(3) . .
C29 C28 H28 126.4 . .
C27 C28 H28 126.5 . .
Fe2 C28 H28 126.4 . .
C30 C29 C28 109.6(5) . .
C30 C29 Fe2 70.1(3) . .
C28 C29 Fe2 70.4(3) . .
C30 C29 H29 125.2 . .
C28 C29 H29 125.2 . .
Fe2 C29 H29 125.2 . .
C29 C30 C26 106.8(6) . .
C29 C30 Fe2 69.9(3) . .
C26 C30 Fe2 69.7(3) . .
C29 C30 H30 126.6 . .
C26 C30 H30 126.6 . .
Fe2 C30 H30 126.6 . .
C32 C31 C21 129.8(3) . .
C32 C31 H31 115.1 . .
C21 C31 H31 115.1 . .
C31 C32 N2 123.4(3) . .
C31 C32 C33 120.3(3) . .
N2 C32 C33 116.3(3) . .
O4 C33 O5 120.3(3) . .
O4 C33 C32 120.6(3) . .
O5 C33 C32 119.1(3) . .
O6 C34 N2 122.4(4) . .
O6 C34 C35 121.4(4) . .
N2 C34 C35 116.2(3) . .
C36 C35 C40 118.0(4) . .
C36 C35 C34 123.7(4) . .
C40 C35 C34 118.3(4) . .
C35 C36 C37 120.1(5) . .
C35 C36 H36 119.9 . .
C37 C36 H36 119.9 . .
C38 C37 C36 120.4(6) . .
C38 C37 H37 119.8 . .
C36 C37 H37 119.8 . .
C39 C38 C37 120.4(5) . .
C39 C38 H38 119.8 . .
C37 C38 H38 119.8 . .
C38 C39 C40 120.8(5) . .
C38 C39 H39 119.6 . .
C40 C39 H39 119.6 . .
C39 C40 C35 120.3(5) . .
C39 C40 H40 119.9 . .
C35 C40 H40 119.9 . .
N4 C41 C42 123.2(4) . .
N4 C41 H41 118.4 . .
C42 C41 H41 118.4 . .
C43 C42 C41 118.8(5) . .
C43 C42 H42 120.6 . .
C41 C42 H42 120.6 . .
C42 C43 C44 120.5(4) . .
C42 C43 H43 119.8 . .
C44 C43 H43 119.7 . .
C43 C44 C52 116.6(4) . .
C43 C44 C45 124.0(4) . .
C52 C44 C45 119.4(4) . .
C46 C45 C44 121.8(4) . .
C46 C45 H45 119.1 . .
C44 C45 H45 119.1 . .
C45 C46 C47 121.5(4) . .
C45 C46 H46 119.2 . .
C47 C46 H46 119.2 . .
C48 C47 C51 117.6(4) . .
C48 C47 C46 123.8(4) . .
C51 C47 C46 118.6(4) . .
C49 C48 C47 119.8(4) . .
C49 C48 H48 120.1 . .
C47 C48 H48 120.1 . .
C48 C49 C50 119.9(5) . .
C48 C49 H49 120.1 . .
C50 C49 H49 120.0 . .
N3 C50 C49 122.4(4) . .
N3 C50 H50 118.8 . .
C49 C50 H50 118.8 . .
N3 C51 C47 121.5(4) . .
N3 C51 C52 118.8(3) . .
C47 C51 C52 119.7(3) . .
N4 C52 C44 122.4(4) . .
N4 C52 C51 118.5(3) . .
C44 C52 C51 119.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.228(3) .
Cd1 O5 2.314(3) 2_556
Cd1 N4 2.321(3) .
Cd1 N3 2.322(3) .
Cd1 O4 2.392(3) .
Cd1 O5 2.409(3) .
Fe1 C6 2.025(5) .
Fe1 C10 2.020(6) .
Fe1 C7 2.021(6) .
Fe1 C2 2.025(4) .
Fe1 C8 2.021(5) .
Fe1 C4 2.029(5) .
Fe1 C3 2.036(5) .
Fe1 C9 2.039(6) .
Fe1 C5 2.037(4) .
Fe1 C1 2.042(4) .
Fe2 C27 2.038(5) .
Fe2 C23 2.052(4) .
Fe2 C22 2.046(4) .
Fe2 C25 2.049(4) .
Fe2 C24 2.053(4) .
Fe2 C26 2.036(5) .
Fe2 C29 2.041(5) .
Fe2 C21 2.052(4) .
Fe2 C28 2.051(5) .
Fe2 C30 2.043(5) .
O1 C13 1.244(5) .
O2 C13 1.260(5) .
O3 C14 1.229(6) .
O4 C33 1.253(4) .
O5 C33 1.267(4) .
O5 Cd1 2.314(3) 2_556
O6 C34 1.230(5) .
O7 H7WA 0.8500 .
O7 H7WB 0.8499 .
O8 H8WA 0.8501 .
O8 H8WB 0.8501 .
O9 H9WA 0.8500 .
O9 H9WB 0.8500 .
O10 H10A 0.8500 .
O10 H10B 0.8499 .
N1 C14 1.331(6) .
N1 C12 1.427(5) .
N2 C34 1.353(4) .
N2 C32 1.429(4) .
N3 C50 1.327(5) .
N3 C51 1.346(5) .
N4 C41 1.328(5) .
N4 C52 1.352(5) .
C1 C2 1.421(6) .
C1 C5 1.423(6) .
C1 C11 1.455(5) .
C2 C3 1.389(7) .
C2 H2 0.9800 .
C3 C4 1.417(8) .
C3 H3 0.9800 .
C4 C5 1.424(6) .
C4 H4 0.9800 .
C5 H5 0.9800 .
C6 C10 1.391(10) .
C6 C7 1.437(10) .
C6 H6 0.9800 .
C7 C8 1.376(11) .
C7 H7A 0.9800 .
C8 C9 1.410(10) .
C8 H8A 0.9800 .
C9 C10 1.431(10) .
C9 H9A 0.9800 .
C10 H10 0.9800 .
C11 C12 1.328(5) .
C11 H11 0.9300 .
C12 C13 1.505(5) .
C14 C15 1.514(6) .
C15 C20 1.373(7) .
C15 C16 1.368(8) .
C16 C17 1.405(8) .
C16 H16 0.9300 .
C17 C18 1.366(10) .
C17 H17 0.9300 .
C18 C19 1.365(10) .
C18 H18 0.9300 .
C19 C20 1.398(8) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C25 1.434(5) .
C21 C22 1.441(5) .
C21 C31 1.453(5) .
C22 C23 1.433(5) .
C22 H22 0.9800 .
C23 C24 1.403(6) .
C23 H23 0.9800 .
C24 C25 1.413(5) .
C24 H24 0.9800 .
C25 H25 0.9800 .
C26 C30 1.392(9) .
C26 C27 1.412(11) .
C26 H26 0.9800 .
C27 C28 1.402(9) .
C27 H27 0.9800 .
C28 C29 1.402(8) .
C28 H28 0.9800 .
C29 C30 1.397(8) .
C29 H29 0.9800 .
C30 H30 0.9800 .
C31 C32 1.338(5) .
C31 H31 0.9300 .
C32 C33 1.491(4) .
C34 C35 1.497(5) .
C35 C36 1.378(7) .
C35 C40 1.396(6) .
C36 C37 1.392(7) .
C36 H36 0.9300 .
C37 C38 1.353(10) .
C37 H37 0.9300 .
C38 C39 1.344(10) .
C38 H38 0.9300 .
C39 C40 1.374(8) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 C42 1.388(6) .
C41 H41 0.9300 .
C42 C43 1.351(8) .
C42 H42 0.9300 .
C43 C44 1.417(7) .
C43 H43 0.9300 .
C44 C52 1.406(5) .
C44 C45 1.432(6) .
C45 C46 1.317(8) .
C45 H45 0.9300 .
C46 C47 1.444(7) .
C46 H46 0.9300 .
C47 C48 1.402(7) .
C47 C51 1.413(5) .
C48 C49 1.333(8) .
C48 H48 0.9300 .
C49 C50 1.393(7) .
C49 H49 0.9300 .
C50 H50 0.9300 .
C51 C52 1.443(5) .
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_4
O5 Cd1 O1 C13 -60.4(3) 2_556 .
N4 Cd1 O1 C13 53.9(6) . .
N3 Cd1 O1 C13 81.4(3) . .
O4 Cd1 O1 C13 174.1(3) . .
O5 Cd1 O1 C13 -131.8(3) . .
O1 Cd1 O4 C33 87.7(2) . .
O5 Cd1 O4 C33 -11.3(3) 2_556 .
N4 Cd1 O4 C33 -103.8(2) . .
N3 Cd1 O4 C33 -176.2(2) . .
O5 Cd1 O4 C33 0.2(2) . .
O1 Cd1 O5 C33 -92.1(2) . .
O5 Cd1 O5 C33 169.9(3) 2_556 .
N4 Cd1 O5 C33 86.5(2) . .
N3 Cd1 O5 C33 6.4(3) . .
O4 Cd1 O5 C33 -0.2(2) . .
O1 Cd1 O5 Cd1 97.99(14) . 2_556
O5 Cd1 O5 Cd1 0.0 2_556 2_556
N4 Cd1 O5 Cd1 -83.35(13) . 2_556
N3 Cd1 O5 Cd1 -163.53(14) . 2_556
O4 Cd1 O5 Cd1 -170.08(18) . 2_556
O1 Cd1 N3 C50 7.6(4) . .
O5 Cd1 N3 C50 116.1(4) 2_556 .
N4 Cd1 N3 C50 -178.8(4) . .
O4 Cd1 N3 C50 -83.2(4) . .
O5 Cd1 N3 C50 -88.6(4) . .
O1 Cd1 N3 C51 -177.8(2) . .
O5 Cd1 N3 C51 -69.4(3) 2_556 .
N4 Cd1 N3 C51 -4.2(2) . .
O4 Cd1 N3 C51 91.3(2) . .
O5 Cd1 N3 C51 86.0(3) . .
O1 Cd1 N4 C41 -152.4(5) . .
O5 Cd1 N4 C41 -37.3(4) 2_556 .
N3 Cd1 N4 C41 178.7(4) . .
O4 Cd1 N4 C41 87.9(4) . .
O5 Cd1 N4 C41 33.4(4) . .
O1 Cd1 N4 C52 33.4(6) . .
O5 Cd1 N4 C52 148.6(2) 2_556 .
N3 Cd1 N4 C52 4.5(2) . .
O4 Cd1 N4 C52 -86.3(2) . .
O5 Cd1 N4 C52 -140.7(2) . .
C6 Fe1 C1 C2 122.3(4) . .
C10 Fe1 C1 C2 163.6(4) . .
C7 Fe1 C1 C2 78.8(4) . .
C8 Fe1 C1 C2 46.8(7) . .
C4 Fe1 C1 C2 -80.5(3) . .
C3 Fe1 C1 C2 -36.6(3) . .
C9 Fe1 C1 C2 -162.6(7) . .
C5 Fe1 C1 C2 -118.2(4) . .
C6 Fe1 C1 C5 -119.5(3) . .
C10 Fe1 C1 C5 -78.2(4) . .
C7 Fe1 C1 C5 -163.0(4) . .
C2 Fe1 C1 C5 118.2(4) . .
C8 Fe1 C1 C5 165.1(7) . .
C4 Fe1 C1 C5 37.7(3) . .
C3 Fe1 C1 C5 81.6(3) . .
C9 Fe1 C1 C5 -44.4(8) . .
C6 Fe1 C1 C11 5.6(4) . .
C10 Fe1 C1 C11 46.9(5) . .
C7 Fe1 C1 C11 -37.9(5) . .
C2 Fe1 C1 C11 -116.7(4) . .
C8 Fe1 C1 C11 -69.8(8) . .
C4 Fe1 C1 C11 162.8(4) . .
C3 Fe1 C1 C11 -153.3(4) . .
C9 Fe1 C1 C11 80.7(8) . .
C5 Fe1 C1 C11 125.1(4) . .
C5 C1 C2 C3 0.2(5) . .
C11 C1 C2 C3 174.7(4) . .
Fe1 C1 C2 C3 59.6(3) . .
C5 C1 C2 Fe1 -59.4(3) . .
C11 C1 C2 Fe1 115.1(4) . .
C6 Fe1 C2 C3 162.6(4) . .
C10 Fe1 C2 C3 -165.0(8) . .
C7 Fe1 C2 C3 120.2(4) . .
C8 Fe1 C2 C3 79.2(5) . .
C4 Fe1 C2 C3 -37.7(3) . .
C9 Fe1 C2 C3 45.4(8) . .
C5 Fe1 C2 C3 -82.0(4) . .
C1 Fe1 C2 C3 -120.4(4) . .
C6 Fe1 C2 C1 -77.0(4) . .
C10 Fe1 C2 C1 -44.6(9) . .
C7 Fe1 C2 C1 -119.5(3) . .
C8 Fe1 C2 C1 -160.5(4) . .
C4 Fe1 C2 C1 82.6(3) . .
C3 Fe1 C2 C1 120.4(4) . .
C9 Fe1 C2 C1 165.7(7) . .
C5 Fe1 C2 C1 38.3(2) . .
C1 C2 C3 C4 -0.6(6) . .
Fe1 C2 C3 C4 58.9(4) . .
C1 C2 C3 Fe1 -59.5(3) . .
C6 Fe1 C3 C2 -45.6(8) . .
C10 Fe1 C3 C2 166.5(6) . .
C7 Fe1 C3 C2 -77.7(4) . .
C8 Fe1 C3 C2 -118.6(4) . .
C4 Fe1 C3 C2 119.6(4) . .
C9 Fe1 C3 C2 -160.7(4) . .
C5 Fe1 C3 C2 81.4(3) . .
C1 Fe1 C3 C2 37.4(3) . .
C6 Fe1 C3 C4 -165.2(7) . .
C10 Fe1 C3 C4 46.9(8) . .
C7 Fe1 C3 C4 162.7(4) . .
C2 Fe1 C3 C4 -119.6(4) . .
C8 Fe1 C3 C4 121.8(4) . .
C9 Fe1 C3 C4 79.7(4) . .
C5 Fe1 C3 C4 -38.2(3) . .
C1 Fe1 C3 C4 -82.2(3) . .
C2 C3 C4 C5 0.8(6) . .
Fe1 C3 C4 C5 59.8(3) . .
C2 C3 C4 Fe1 -59.0(3) . .
C6 Fe1 C4 C3 166.2(6) . .
C10 Fe1 C4 C3 -161.3(3) . .
C7 Fe1 C4 C3 -43.6(9) . .
C2 Fe1 C4 C3 37.0(3) . .
C8 Fe1 C4 C3 -77.0(4) . .
C9 Fe1 C4 C3 -118.6(3) . .
C5 Fe1 C4 C3 118.7(4) . .
C1 Fe1 C4 C3 81.1(3) . .
C6 Fe1 C4 C5 47.4(8) . .
C10 Fe1 C4 C5 79.9(4) . .
C7 Fe1 C4 C5 -162.3(7) . .
C2 Fe1 C4 C5 -81.7(3) . .
C8 Fe1 C4 C5 164.3(4) . .
C3 Fe1 C4 C5 -118.7(4) . .
C9 Fe1 C4 C5 122.6(4) . .
C1 Fe1 C4 C5 -37.6(3) . .
C3 C4 C5 C1 -0.6(5) . .
Fe1 C4 C5 C1 59.2(3) . .
C3 C4 C5 Fe1 -59.8(3) . .
C2 C1 C5 C4 0.2(5) . .
C11 C1 C5 C4 -173.7(4) . .
Fe1 C1 C5 C4 -58.8(3) . .
C2 C1 C5 Fe1 59.1(3) . .
C11 C1 C5 Fe1 -114.9(4) . .
C6 Fe1 C5 C4 -161.1(4) . .
C10 Fe1 C5 C4 -119.2(4) . .
C7 Fe1 C5 C4 162.4(7) . .
C2 Fe1 C5 C4 81.2(3) . .
C8 Fe1 C5 C4 -42.8(9) . .
C3 Fe1 C5 C4 38.0(3) . .
C9 Fe1 C5 C4 -76.5(4) . .
C1 Fe1 C5 C4 119.5(4) . .
C6 Fe1 C5 C1 79.3(4) . .
C10 Fe1 C5 C1 121.2(3) . .
C7 Fe1 C5 C1 42.9(8) . .
C2 Fe1 C5 C1 -38.4(2) . .
C8 Fe1 C5 C1 -162.3(7) . .
C4 Fe1 C5 C1 -119.5(4) . .
C3 Fe1 C5 C1 -81.5(3) . .
C9 Fe1 C5 C1 164.0(3) . .
C7 Fe1 C6 C10 -119.7(6) . .
C2 Fe1 C6 C10 163.9(4) . .
C8 Fe1 C6 C10 -82.2(5) . .
C4 Fe1 C6 C10 44.5(9) . .
C3 Fe1 C6 C10 -162.3(6) . .
C9 Fe1 C6 C10 -38.3(4) . .
C5 Fe1 C6 C10 79.4(5) . .
C1 Fe1 C6 C10 121.9(4) . .
C10 Fe1 C6 C7 119.7(6) . .
C2 Fe1 C6 C7 -76.4(5) . .
C8 Fe1 C6 C7 37.4(5) . .
C4 Fe1 C6 C7 164.2(6) . .
C3 Fe1 C6 C7 -42.7(9) . .
C9 Fe1 C6 C7 81.3(5) . .
C5 Fe1 C6 C7 -160.9(4) . .
C1 Fe1 C6 C7 -118.5(5) . .
C10 C6 C7 C8 -1.2(7) . .
Fe1 C6 C7 C8 -60.2(4) . .
C10 C6 C7 Fe1 59.0(4) . .
C6 Fe1 C7 C8 118.2(7) . .
C10 Fe1 C7 C8 81.3(5) . .
C2 Fe1 C7 C8 -118.9(5) . .
C4 Fe1 C7 C8 -45.7(10) . .
C3 Fe1 C7 C8 -77.9(5) . .
C9 Fe1 C7 C8 36.8(5) . .
C5 Fe1 C7 C8 167.3(6) . .
C1 Fe1 C7 C8 -161.1(4) . .
C10 Fe1 C7 C6 -37.0(4) . .
C2 Fe1 C7 C6 122.9(4) . .
C8 Fe1 C7 C6 -118.2(7) . .
C4 Fe1 C7 C6 -163.9(7) . .
C3 Fe1 C7 C6 163.9(4) . .
C9 Fe1 C7 C6 -81.4(5) . .
C5 Fe1 C7 C6 49.0(10) . .
C1 Fe1 C7 C6 80.7(5) . .
C6 C7 C8 C9 0.6(7) . .
Fe1 C7 C8 C9 -59.1(5) . .
C6 C7 C8 Fe1 59.7(4) . .
C6 Fe1 C8 C7 -39.1(5) . .
C10 Fe1 C8 C7 -82.6(5) . .
C2 Fe1 C8 C7 78.6(5) . .
C4 Fe1 C8 C7 161.8(5) . .
C3 Fe1 C8 C7 120.0(5) . .
C9 Fe1 C8 C7 -121.1(7) . .
C5 Fe1 C8 C7 -165.9(7) . .
C1 Fe1 C8 C7 44.6(9) . .
C6 Fe1 C8 C9 82.0(5) . .
C10 Fe1 C8 C9 38.6(5) . .
C7 Fe1 C8 C9 121.1(7) . .
C2 Fe1 C8 C9 -160.2(4) . .
C4 Fe1 C8 C9 -77.1(5) . .
C3 Fe1 C8 C9 -118.9(5) . .
C5 Fe1 C8 C9 -44.8(10) . .
C1 Fe1 C8 C9 165.8(5) . .
C7 C8 C9 C10 0.3(7) . .
Fe1 C8 C9 C10 -58.7(4) . .
C7 C8 C9 Fe1 59.0(5) . .
C6 Fe1 C9 C8 -81.0(5) . .
C10 Fe1 C9 C8 -118.4(7) . .
C7 Fe1 C9 C8 -36.1(5) . .
C2 Fe1 C9 C8 46.8(9) . .
C4 Fe1 C9 C8 121.7(5) . .
C3 Fe1 C9 C8 79.3(6) . .
C5 Fe1 C9 C8 163.6(4) . .
C1 Fe1 C9 C8 -162.8(7) . .
C6 Fe1 C9 C10 37.4(4) . .
C7 Fe1 C9 C10 82.3(5) . .
C2 Fe1 C9 C10 165.2(6) . .
C8 Fe1 C9 C10 118.4(7) . .
C4 Fe1 C9 C10 -120.0(5) . .
C3 Fe1 C9 C10 -162.3(4) . .
C5 Fe1 C9 C10 -78.0(5) . .
C1 Fe1 C9 C10 -44.5(10) . .
C7 C6 C10 C9 1.4(7) . .
Fe1 C6 C10 C9 59.9(4) . .
C7 C6 C10 Fe1 -58.6(4) . .
C8 C9 C10 C6 -1.0(7) . .
Fe1 C9 C10 C6 -59.9(4) . .
C8 C9 C10 Fe1 58.9(4) . .
C7 Fe1 C10 C6 38.2(4) . .
C2 Fe1 C10 C6 -43.3(10) . .
C8 Fe1 C10 C6 81.0(5) . .
C4 Fe1 C10 C6 -162.1(4) . .
C3 Fe1 C10 C6 163.5(6) . .
C9 Fe1 C10 C6 119.0(6) . .
C5 Fe1 C10 C6 -119.3(4) . .
C1 Fe1 C10 C6 -76.9(5) . .
C6 Fe1 C10 C9 -119.0(6) . .
C7 Fe1 C10 C9 -80.8(5) . .
C2 Fe1 C10 C9 -162.3(7) . .
C8 Fe1 C10 C9 -38.0(5) . .
C4 Fe1 C10 C9 78.9(5) . .
C3 Fe1 C10 C9 44.5(9) . .
C5 Fe1 C10 C9 121.7(4) . .
C1 Fe1 C10 C9 164.0(4) . .
C2 C1 C11 C12 172.8(4) . .
C5 C1 C11 C12 -14.2(7) . .
Fe1 C1 C11 C12 -103.0(4) . .
C1 C11 C12 N1 -3.2(7) . .
C1 C11 C12 C13 174.3(4) . .
C14 N1 C12 C11 -67.4(6) . .
C14 N1 C12 C13 115.0(4) . .
Cd1 O1 C13 O2 -14.1(5) . .
Cd1 O1 C13 C12 166.7(3) . .
C11 C12 C13 O1 18.4(6) . .
N1 C12 C13 O1 -163.8(4) . .
C11 C12 C13 O2 -160.8(4) . .
N1 C12 C13 O2 17.0(5) . .
C12 N1 C14 O3 20.2(7) . .
C12 N1 C14 C15 -162.7(4) . .
O3 C14 C15 C20 -156.1(6) . .
N1 C14 C15 C20 26.7(7) . .
O3 C14 C15 C16 23.7(8) . .
N1 C14 C15 C16 -153.4(5) . .
C20 C15 C16 C17 -3.4(10) . .
C14 C15 C16 C17 176.8(6) . .
C15 C16 C17 C18 2.9(12) . .
C16 C17 C18 C19 0.1(13) . .
C17 C18 C19 C20 -2.6(13) . .
C16 C15 C20 C19 0.9(9) . .
C14 C15 C20 C19 -179.3(6) . .
C18 C19 C20 C15 2.2(11) . .
C27 Fe2 C21 C25 -166.9(4) . .
C23 Fe2 C21 C25 80.4(2) . .
C22 Fe2 C21 C25 118.4(3) . .
C24 Fe2 C21 C25 37.4(2) . .
C26 Fe2 C21 C25 -125.6(3) . .
C29 Fe2 C21 C25 -52.7(5) . .
C28 Fe2 C21 C25 163.3(8) . .
C30 Fe2 C21 C25 -83.7(3) . .
C27 Fe2 C21 C22 74.7(4) . .
C23 Fe2 C21 C22 -38.0(2) . .
C25 Fe2 C21 C22 -118.4(3) . .
C24 Fe2 C21 C22 -81.0(2) . .
C26 Fe2 C21 C22 116.0(3) . .
C29 Fe2 C21 C22 -171.0(4) . .
C28 Fe2 C21 C22 44.9(8) . .
C30 Fe2 C21 C22 157.9(3) . .
C27 Fe2 C21 C31 -40.9(5) . .
C23 Fe2 C21 C31 -153.6(3) . .
C22 Fe2 C21 C31 -115.7(4) . .
C25 Fe2 C21 C31 125.9(4) . .
C24 Fe2 C21 C31 163.3(4) . .
C26 Fe2 C21 C31 0.3(4) . .
C29 Fe2 C21 C31 73.3(6) . .
C28 Fe2 C21 C31 -70.8(9) . .
C30 Fe2 C21 C31 42.2(4) . .
C25 C21 C22 C23 0.2(5) . .
C31 C21 C22 C23 178.7(4) . .
Fe2 C21 C22 C23 59.6(3) . .
C25 C21 C22 Fe2 -59.4(3) . .
C31 C21 C22 Fe2 119.1(4) . .
C27 Fe2 C22 C23 116.1(4) . .
C25 Fe2 C22 C23 -80.6(3) . .
C24 Fe2 C22 C23 -37.2(2) . .
C26 Fe2 C22 C23 158.5(4) . .
C29 Fe2 C22 C23 47.6(8) . .
C21 Fe2 C22 C23 -118.9(3) . .
C28 Fe2 C22 C23 75.7(4) . .
C30 Fe2 C22 C23 -168.3(5) . .
C27 Fe2 C22 C21 -125.0(4) . .
C23 Fe2 C22 C21 118.9(3) . .
C25 Fe2 C22 C21 38.2(2) . .
C24 Fe2 C22 C21 81.7(2) . .
C26 Fe2 C22 C21 -82.6(4) . .
C29 Fe2 C22 C21 166.5(6) . .
C28 Fe2 C22 C21 -165.4(3) . .
C30 Fe2 C22 C21 -49.5(6) . .
C21 C22 C23 C24 0.0(5) . .
Fe2 C22 C23 C24 59.6(3) . .
C21 C22 C23 Fe2 -59.5(3) . .
C27 Fe2 C23 C24 158.7(3) . .
C22 Fe2 C23 C24 -119.3(3) . .
C25 Fe2 C23 C24 -36.9(2) . .
C26 Fe2 C23 C24 -168.1(5) . .
C29 Fe2 C23 C24 76.0(3) . .
C21 Fe2 C23 C24 -81.1(2) . .
C28 Fe2 C23 C24 116.5(3) . .
C30 Fe2 C23 C24 43.1(8) . .
C27 Fe2 C23 C22 -82.0(3) . .
C25 Fe2 C23 C22 82.4(2) . .
C24 Fe2 C23 C22 119.3(3) . .
C26 Fe2 C23 C22 -48.9(6) . .
C29 Fe2 C23 C22 -164.7(3) . .
C21 Fe2 C23 C22 38.2(2) . .
C28 Fe2 C23 C22 -124.3(3) . .
C30 Fe2 C23 C22 162.4(7) . .
C22 C23 C24 C25 -0.3(5) . .
Fe2 C23 C24 C25 58.8(3) . .
C22 C23 C24 Fe2 -59.1(3) . .
C27 Fe2 C24 C23 -46.8(6) . .
C22 Fe2 C24 C23 38.0(2) . .
C25 Fe2 C24 C23 120.5(3) . .
C26 Fe2 C24 C23 162.3(7) . .
C29 Fe2 C24 C23 -124.4(3) . .
C21 Fe2 C24 C23 82.6(2) . .
C28 Fe2 C24 C23 -81.6(3) . .
C30 Fe2 C24 C23 -165.8(3) . .
C27 Fe2 C24 C25 -167.4(5) . .
C23 Fe2 C24 C25 -120.5(3) . .
C22 Fe2 C24 C25 -82.5(2) . .
C26 Fe2 C24 C25 41.7(8) . .
C29 Fe2 C24 C25 115.1(3) . .
C21 Fe2 C24 C25 -38.0(2) . .
C28 Fe2 C24 C25 157.8(3) . .
C30 Fe2 C24 C25 73.7(3) . .
C23 C24 C25 C21 0.4(5) . .
Fe2 C24 C25 C21 59.4(3) . .
C23 C24 C25 Fe2 -59.0(3) . .
C22 C21 C25 C24 -0.3(4) . .
C31 C21 C25 C24 -178.7(4) . .
Fe2 C21 C25 C24 -59.6(3) . .
C22 C21 C25 Fe2 59.3(3) . .
C31 C21 C25 Fe2 -119.1(4) . .
C27 Fe2 C25 C24 160.4(9) . .
C23 Fe2 C25 C24 36.6(2) . .
C22 Fe2 C25 C24 80.8(3) . .
C26 Fe2 C25 C24 -166.5(3) . .
C29 Fe2 C25 C24 -84.1(3) . .
C21 Fe2 C25 C24 119.3(3) . .
C28 Fe2 C25 C24 -49.5(6) . .
C30 Fe2 C25 C24 -126.1(3) . .
C27 Fe2 C25 C21 41.1(9) . .
C23 Fe2 C25 C21 -82.6(2) . .
C22 Fe2 C25 C21 -38.4(2) . .
C24 Fe2 C25 C21 -119.3(3) . .
C26 Fe2 C25 C21 74.3(3) . .
C29 Fe2 C25 C21 156.7(3) . .
C28 Fe2 C25 C21 -168.8(5) . .
C30 Fe2 C25 C21 114.7(3) . .
C27 Fe2 C26 C30 -119.9(6) . .
C23 Fe2 C26 C30 -166.6(4) . .
C22 Fe2 C26 C30 158.5(3) . .
C25 Fe2 C26 C30 73.7(4) . .
C24 Fe2 C26 C30 41.3(10) . .
C29 Fe2 C26 C30 -38.3(4) . .
C21 Fe2 C26 C30 115.2(4) . .
C28 Fe2 C26 C30 -82.0(4) . .
C23 Fe2 C26 C27 -46.6(7) . .
C22 Fe2 C26 C27 -81.5(4) . .
C25 Fe2 C26 C27 -166.4(3) . .
C24 Fe2 C26 C27 161.2(7) . .
C29 Fe2 C26 C27 81.6(4) . .
C21 Fe2 C26 C27 -124.9(4) . .
C28 Fe2 C26 C27 37.9(4) . .
C30 Fe2 C26 C27 119.9(6) . .
C30 C26 C27 C28 -0.9(7) . .
Fe2 C26 C27 C28 -60.5(4) . .
C30 C26 C27 Fe2 59.7(4) . .
C23 Fe2 C27 C26 159.4(4) . .
C22 Fe2 C27 C26 116.5(4) . .
C25 Fe2 C27 C26 42.6(10) . .
C24 Fe2 C27 C26 -167.8(4) . .
C29 Fe2 C27 C26 -80.3(4) . .
C21 Fe2 C27 C26 74.7(5) . .
C28 Fe2 C27 C26 -118.2(6) . .
C30 Fe2 C27 C26 -36.8(4) . .
C23 Fe2 C27 C28 -82.4(5) . .
C22 Fe2 C27 C28 -125.3(4) . .
C25 Fe2 C27 C28 160.8(7) . .
C24 Fe2 C27 C28 -49.6(8) . .
C26 Fe2 C27 C28 118.2(6) . .
C29 Fe2 C27 C28 37.9(4) . .
C21 Fe2 C27 C28 -167.1(4) . .
C30 Fe2 C27 C28 81.3(4) . .
C26 C27 C28 C29 0.4(7) . .
Fe2 C27 C28 C29 -59.7(4) . .
C26 C27 C28 Fe2 60.0(4) . .
C27 Fe2 C28 C29 118.3(6) . .
C23 Fe2 C28 C29 -126.0(4) . .
C22 Fe2 C28 C29 -168.0(3) . .
C25 Fe2 C28 C29 -49.2(7) . .
C24 Fe2 C28 C29 -84.1(4) . .
C26 Fe2 C28 C29 80.0(4) . .
C21 Fe2 C28 C29 157.1(6) . .
C30 Fe2 C28 C29 36.7(4) . .
C23 Fe2 C28 C27 115.6(5) . .
C22 Fe2 C28 C27 73.7(5) . .
C25 Fe2 C28 C27 -167.5(5) . .
C24 Fe2 C28 C27 157.6(4) . .
C26 Fe2 C28 C27 -38.3(5) . .
C29 Fe2 C28 C27 -118.3(6) . .
C21 Fe2 C28 C27 38.7(10) . .
C30 Fe2 C28 C27 -81.6(5) . .
C27 C28 C29 C30 0.3(6) . .
Fe2 C28 C29 C30 -59.3(4) . .
C27 C28 C29 Fe2 59.6(4) . .
C27 Fe2 C29 C30 82.5(4) . .
C23 Fe2 C29 C30 -166.0(3) . .
C22 Fe2 C29 C30 156.9(6) . .
C25 Fe2 C29 C30 -81.6(4) . .
C24 Fe2 C29 C30 -124.6(3) . .
C26 Fe2 C29 C30 38.3(4) . .
C21 Fe2 C29 C30 -44.2(6) . .
C28 Fe2 C29 C30 120.5(5) . .
C27 Fe2 C29 C28 -38.0(4) . .
C23 Fe2 C29 C28 73.5(4) . .
C22 Fe2 C29 C28 36.3(9) . .
C25 Fe2 C29 C28 157.9(3) . .
C24 Fe2 C29 C28 114.9(4) . .
C26 Fe2 C29 C28 -82.3(5) . .
C21 Fe2 C29 C28 -164.7(4) . .
C30 Fe2 C29 C28 -120.5(5) . .
C28 C29 C30 C26 -0.9(6) . .
Fe2 C29 C30 C26 -60.3(4) . .
C28 C29 C30 Fe2 59.4(4) . .
C27 C26 C30 C29 1.1(6) . .
Fe2 C26 C30 C29 60.4(4) . .
C27 C26 C30 Fe2 -59.3(4) . .
C27 Fe2 C30 C29 -80.2(4) . .
C23 Fe2 C30 C29 42.6(9) . .
C22 Fe2 C30 C29 -164.9(4) . .
C25 Fe2 C30 C29 116.6(3) . .
C24 Fe2 C30 C29 75.9(4) . .
C26 Fe2 C30 C29 -117.6(6) . .
C21 Fe2 C30 C29 159.9(3) . .
C28 Fe2 C30 C29 -36.8(3) . .
C27 Fe2 C30 C26 37.4(4) . .
C23 Fe2 C30 C26 160.2(7) . .
C22 Fe2 C30 C26 -47.3(7) . .
C25 Fe2 C30 C26 -125.8(4) . .
C24 Fe2 C30 C26 -166.5(4) . .
C29 Fe2 C30 C26 117.6(6) . .
C21 Fe2 C30 C26 -82.5(4) . .
C28 Fe2 C30 C26 80.8(4) . .
C25 C21 C31 C32 -14.4(7) . .
C22 C21 C31 C32 167.4(4) . .
Fe2 C21 C31 C32 -106.5(4) . .
C21 C31 C32 N2 2.2(6) . .
C21 C31 C32 C33 -176.7(4) . .
C34 N2 C32 C31 85.3(4) . .
C34 N2 C32 C33 -95.8(4) . .
Cd1 O4 C33 O5 -0.3(4) . .
Cd1 O4 C33 C32 179.2(3) . .
Cd1 O5 C33 O4 154.8(5) 2_556 .
Cd1 O5 C33 O4 0.3(4) . .
Cd1 O5 C33 C32 -24.8(8) 2_556 .
Cd1 O5 C33 C32 -179.2(3) . .
C31 C32 C33 O4 -3.9(5) . .
N2 C32 C33 O4 177.1(3) . .
C31 C32 C33 O5 175.7(3) . .
N2 C32 C33 O5 -3.3(5) . .
C32 N2 C34 O6 -1.9(6) . .
C32 N2 C34 C35 179.6(3) . .
O6 C34 C35 C36 -162.9(5) . .
N2 C34 C35 C36 15.6(6) . .
O6 C34 C35 C40 14.8(6) . .
N2 C34 C35 C40 -166.7(3) . .
C40 C35 C36 C37 0.6(7) . .
C34 C35 C36 C37 178.3(5) . .
C35 C36 C37 C38 0.2(9) . .
C36 C37 C38 C39 -0.3(10) . .
C37 C38 C39 C40 -0.5(10) . .
C38 C39 C40 C35 1.4(8) . .
C36 C35 C40 C39 -1.5(7) . .
C34 C35 C40 C39 -179.2(4) . .
C52 N4 C41 C42 0.7(7) . .
Cd1 N4 C41 C42 -173.2(4) . .
N4 C41 C42 C43 -1.0(8) . .
C41 C42 C43 C44 1.0(8) . .
C42 C43 C44 C52 -0.8(7) . .
C42 C43 C44 C45 178.8(5) . .
C43 C44 C45 C46 -179.8(5) . .
C52 C44 C45 C46 -0.2(7) . .
C44 C45 C46 C47 0.1(7) . .
C45 C46 C47 C48 178.1(5) . .
C45 C46 C47 C51 0.6(6) . .
C51 C47 C48 C49 -0.1(7) . .
C46 C47 C48 C49 -177.6(5) . .
C47 C48 C49 C50 0.4(8) . .
C51 N3 C50 C49 1.0(7) . .
Cd1 N3 C50 C49 175.4(4) . .
C48 C49 C50 N3 -0.8(8) . .
C50 N3 C51 C47 -0.7(5) . .
Cd1 N3 C51 C47 -175.7(3) . .
C50 N3 C51 C52 178.5(3) . .
Cd1 N3 C51 C52 3.6(4) . .
C48 C47 C51 N3 0.3(6) . .
C46 C47 C51 N3 177.9(3) . .
C48 C47 C51 C52 -178.9(4) . .
C46 C47 C51 C52 -1.3(5) . .
C41 N4 C52 C44 -0.6(5) . .
Cd1 N4 C52 C44 174.0(3) . .
C41 N4 C52 C51 -179.1(4) . .
Cd1 N4 C52 C51 -4.5(4) . .
C43 C44 C52 N4 0.6(5) . .
C45 C44 C52 N4 -179.1(4) . .
C43 C44 C52 C51 179.1(4) . .
C45 C44 C52 C51 -0.6(5) . .
N3 C51 C52 N4 0.6(5) . .
C47 C51 C52 N4 179.9(3) . .
N3 C51 C52 C44 -177.9(3) . .
C47 C51 C52 C44 1.3(5) . .
