#------------------------------------------------------------------------------
#$Date: 2018-10-29 09:33:49 +0200 (Mon, 29 Oct 2018) $
#$Revision: 211691 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/08/7030840.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_7030840
loop_
_publ_author_name
'Tahara, Keishiro'
'Akita, Tetsuhiro'
'Katao, Shohei'
'Tokunaga, Ken'
'Kikuchi, Jun-Ichi'
_publ_section_title
;
 Construction of covalent- and hydrogen-bonded assemblies from
 1',1'''-biferrocenediboronic acid as a new organobimetallic building
 block.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9579
_journal_page_last               9585
_journal_paper_doi               10.1039/c4dt00988f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C20 H20 B2 Fe2 O4, 2/3(C4 H8 O)'
_chemical_formula_sum            'C22.66667 H25.33333 B2 Fe2 O4.66667'
_chemical_formula_weight         505.76
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 114.5886(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            12
_cell_length_a                   29.2155(6)
_cell_length_b                   8.77877(16)
_cell_length_c                   27.5805(5)
_cell_measurement_reflns_used    40027
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.06
_cell_volume                     6432.3(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            54004
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.383
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3128.00
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.470
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     430
_refine_ls_number_reflns         7375
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0504P)²+5.4472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                6633
_reflns_number_total             7375
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c4dt00988f2.cif
_cod_data_source_block           (FcB(OH)2)2_THF_Hex
_cod_depositor_comments
;
Adding full bibliography for 7030839--7030841.cif.

2018-09-05
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C68 H76 B6 Fe6 O14'
_cod_original_formula_weight         1517.28
_cod_original_formula_moiety         '3(C20 H20 B2 Fe2 O4), 2(C4 H8 O)'
_cod_original_formula_units_Z            4
_cod_database_code               7030840
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.479960(9) 0.43767(3) 0.612090(9) 0.01807(7) Uani 1.0 8 d .
Fe2 Fe 0.656974(9) 0.23252(3) 0.705586(9) 0.01671(7) Uani 1.0 8 d .
Fe3 Fe 0.292883(10) 0.25312(3) 0.435289(10) 0.01986(8) Uani 1.0 8 d .
O1 O 0.48286(5) 0.81677(16) 0.54803(5) 0.0265(3) Uani 1.0 8 d .
O2 O 0.39775(5) 0.75176(14) 0.50460(5) 0.0225(3) Uani 1.0 8 d .
O3 O 0.57352(5) -0.09235(15) 0.62664(5) 0.0243(3) Uani 1.0 8 d .
O4 O 0.57443(4) 0.06144(15) 0.55727(5) 0.0226(3) Uani 1.0 8 d .
O5 O 0.22635(4) 0.64640(14) 0.44182(5) 0.0203(3) Uani 1.0 8 d .
O6 O 0.31000(4) 0.65936(14) 0.50551(5) 0.0197(3) Uani 1.0 8 d .
O7 O 0.15040(6) 0.5547(2) 0.34962(6) 0.0447(5) Uani 1.0 8 d .
C1 C 0.41498(7) 0.5424(2) 0.60625(7) 0.0226(4) Uani 1.0 8 d .
C2 C 0.43965(7) 0.4715(3) 0.65713(8) 0.0269(4) Uani 1.0 8 d .
C3 C 0.48880(7) 0.5350(3) 0.68245(7) 0.0264(4) Uani 1.0 8 d .
C4 C 0.49466(7) 0.6447(2) 0.64779(7) 0.0229(4) Uani 1.0 8 d .
C5 C 0.44883(6) 0.6515(2) 0.59973(7) 0.0200(4) Uani 1.0 8 d .
C6 C 0.46732(7) 0.2446(3) 0.56584(8) 0.0289(5) Uani 1.0 8 d .
C7 C 0.50233(7) 0.2145(3) 0.61917(8) 0.0247(4) Uani 1.0 8 d .
C8 C 0.54437(6) 0.3148(2) 0.63191(7) 0.0197(4) Uani 1.0 8 d .
C9 C 0.53486(7) 0.4062(3) 0.58568(7) 0.0232(4) Uani 1.0 8 d .
C10 C 0.48726(7) 0.3623(3) 0.54519(7) 0.0277(4) Uani 1.0 8 d .
C11 C 0.59924(7) 0.2326(2) 0.72896(7) 0.0228(4) Uani 1.0 8 d .
C12 C 0.64395(7) 0.2867(3) 0.77108(7) 0.0280(4) Uani 1.0 8 d .
C13 C 0.66028(7) 0.4174(3) 0.75234(8) 0.0283(4) Uani 1.0 8 d .
C14 C 0.62580(7) 0.4445(2) 0.69859(8) 0.0238(4) Uani 1.0 8 d .
C15 C 0.58743(6) 0.3302(2) 0.68359(7) 0.0190(4) Uani 1.0 8 d .
C16 C 0.72085(7) 0.2213(3) 0.69180(8) 0.0263(4) Uani 1.0 8 d .
C17 C 0.67696(6) 0.2031(2) 0.64351(7) 0.0214(4) Uani 1.0 8 d .
C18 C 0.64949(6) 0.07223(19) 0.64862(7) 0.0190(4) Uani 1.0 8 d .
C19 C 0.67787(7) 0.0126(2) 0.70121(7) 0.0233(4) Uani 1.0 8 d .
C20 C 0.72138(7) 0.1032(3) 0.72740(7) 0.0272(4) Uani 1.0 8 d .
C21 C 0.26652(7) 0.4154(2) 0.37733(7) 0.0228(4) Uani 1.0 8 d .
C22 C 0.29897(8) 0.3127(2) 0.36658(7) 0.0264(4) Uani 1.0 8 d .
C23 C 0.34689(7) 0.3184(2) 0.41018(8) 0.0264(4) Uani 1.0 8 d .
C24 C 0.34433(7) 0.4234(2) 0.44798(8) 0.0237(4) Uani 1.0 8 d .
C25 C 0.29432(6) 0.48624(18) 0.42828(7) 0.0171(3) Uani 1.0 8 d .
C26 C 0.31345(16) 0.0427(3) 0.46675(16) 0.0706(12) Uani 1.0 8 d .
C27 C 0.31039(9) 0.1439(3) 0.50589(10) 0.0447(7) Uani 1.0 8 d .
C28 C 0.26009(7) 0.1976(2) 0.48632(7) 0.0241(4) Uani 1.0 8 d .
C29 C 0.23305(10) 0.1311(3) 0.43512(10) 0.0435(6) Uani 1.0 8 d .
C30 C 0.26631(17) 0.0359(3) 0.42367(16) 0.0712(12) Uani 1.0 8 d .
C31 C 0.10615(9) 0.5147(3) 0.35700(11) 0.0496(7) Uani 1.0 8 d .
C32 C 0.06154(9) 0.5568(4) 0.30626(10) 0.0489(7) Uani 1.0 8 d .
C33 C 0.08285(11) 0.6670(4) 0.27889(11) 0.0615(9) Uani 1.0 8 d .
C34 C 0.13803(11) 0.6898(5) 0.31641(11) 0.0630(8) Uani 1.0 8 d .
B1 B 0.44198(8) 0.7413(3) 0.54886(8) 0.0196(4) Uani 1.0 8 d .
B2 B 0.59681(7) 0.0140(3) 0.60911(8) 0.0193(4) Uani 1.0 8 d .
B3 B 0.27524(7) 0.5994(2) 0.45900(7) 0.0165(4) Uani 1.0 8 d .
H1 H 0.4748 0.8579 0.5181 0.0318 Uiso 1.0 8 calc R
H2 H 0.3745 0.7138 0.5110 0.0271 Uiso 1.0 8 calc R
H3 H 0.5460 -0.1166 0.6017 0.0291 Uiso 1.0 8 calc R
H4 H 0.5933 0.1239 0.5514 0.0271 Uiso 1.0 8 calc R
H5 H 0.2083 0.5986 0.4140 0.0243 Uiso 1.0 8 calc R
H6 H 0.2958 0.7217 0.5179 0.0237 Uiso 1.0 8 calc R
H31A H 0.1051 0.5711 0.3876 0.0595 Uiso 1.0 8 calc R
H31B H 0.1059 0.4041 0.3640 0.0595 Uiso 1.0 8 calc R
H32A H 0.0349 0.6058 0.3142 0.0587 Uiso 1.0 8 calc R
H32B H 0.0473 0.4657 0.2838 0.0587 Uiso 1.0 8 calc R
H33A H 0.0646 0.7651 0.2721 0.0738 Uiso 1.0 8 calc R
H33B H 0.0798 0.6247 0.2444 0.0738 Uiso 1.0 8 calc R
H34A H 0.1592 0.6973 0.2963 0.0755 Uiso 1.0 8 calc R
H34B H 0.1426 0.7831 0.3381 0.0755 Uiso 1.0 8 calc R
H1A H 0.3817 0.5211 0.5809 0.0272 Uiso 1.0 8 calc R
H2A H 0.4258 0.3954 0.6715 0.0322 Uiso 1.0 8 calc R
H3A H 0.5135 0.5084 0.7168 0.0317 Uiso 1.0 8 calc R
H4A H 0.5240 0.7040 0.6550 0.0275 Uiso 1.0 8 calc R
H6A H 0.4360 0.1944 0.5473 0.0346 Uiso 1.0 8 calc R
H7 H 0.4985 0.1405 0.6423 0.0296 Uiso 1.0 8 calc R
H9 H 0.5565 0.4828 0.5825 0.0278 Uiso 1.0 8 calc R
H10 H 0.4716 0.4046 0.5104 0.0332 Uiso 1.0 8 calc R
H11 H 0.5803 0.1462 0.7306 0.0274 Uiso 1.0 8 calc R
H12 H 0.6601 0.2432 0.8056 0.0336 Uiso 1.0 8 calc R
H13 H 0.6893 0.4767 0.7723 0.0339 Uiso 1.0 8 calc R
H14 H 0.6279 0.5246 0.6765 0.0285 Uiso 1.0 8 calc R
H16 H 0.7455 0.2988 0.6990 0.0315 Uiso 1.0 8 calc R
H17 H 0.6674 0.2666 0.6130 0.0257 Uiso 1.0 8 calc R
H19 H 0.6689 -0.0739 0.7161 0.0280 Uiso 1.0 8 calc R
H20 H 0.7465 0.0880 0.7625 0.0326 Uiso 1.0 8 calc R
H21 H 0.2322 0.4340 0.3546 0.0274 Uiso 1.0 8 calc R
H22 H 0.2900 0.2513 0.3356 0.0317 Uiso 1.0 8 calc R
H23 H 0.3757 0.2616 0.4135 0.0317 Uiso 1.0 8 calc R
H24 H 0.3713 0.4483 0.4810 0.0284 Uiso 1.0 8 calc R
H26 H 0.3427 -0.0110 0.4696 0.0847 Uiso 1.0 8 calc R
H27 H 0.3371 0.1703 0.5389 0.0536 Uiso 1.0 8 calc R
H29 H 0.1986 0.1479 0.4125 0.0522 Uiso 1.0 8 calc R
H30 H 0.2580 -0.0225 0.3922 0.0854 Uiso 1.0 8 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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Fe1 C2 40.59(8) yes . .
C1 Fe1 C3 68.50(8) yes . .
C1 Fe1 C4 68.83(8) yes . .
C1 Fe1 C5 41.09(8) yes . .
C1 Fe1 C6 113.44(8) yes . .
C1 Fe1 C7 133.08(9) yes . .
C1 Fe1 C8 168.11(9) yes . .
C1 Fe1 C9 150.67(8) yes . .
C1 Fe1 C10 120.79(7) yes . .
C2 Fe1 C3 40.69(8) yes . .
C2 Fe1 C4 68.66(9) yes . .
C2 Fe1 C5 69.08(9) yes . .
C2 Fe1 C6 119.48(9) yes . .
C2 Fe1 C7 108.68(9) yes . .
C2 Fe1 C8 127.68(8) yes . .
C2 Fe1 C9 165.60(7) yes . .
C2 Fe1 C10 152.67(8) yes . .
C3 Fe1 C4 40.81(9) yes . .
C3 Fe1 C5 69.26(8) yes . .
C3 Fe1 C6 148.69(9) yes . .
C3 Fe1 C7 113.68(9) yes . .
C3 Fe1 C8 103.29(8) yes . .
C3 Fe1 C9 126.23(8) yes . .
C3 Fe1 C10 166.50(9) yes . .
C4 Fe1 C5 41.38(6) yes . .
C4 Fe1 C6 170.41(10) yes . .
C4 Fe1 C7 144.76(7) yes . .
C4 Fe1 C8 111.06(7) yes . .
C4 Fe1 C9 104.83(9) yes . .
C4 Fe1 C10 130.21(9) yes . .
C5 Fe1 C6 134.19(7) yes . .
C5 Fe1 C7 173.02(7) yes . .
C5 Fe1 C8 145.63(8) yes . .
C5 Fe1 C9 115.15(9) yes . .
C5 Fe1 C10 110.50(8) yes . .
C6 Fe1 C7 40.55(7) yes . .
C6 Fe1 C8 68.78(7) yes . .
C6 Fe1 C9 68.42(9) yes . .
C6 Fe1 C10 40.29(9) yes . .
C7 Fe1 C8 41.01(8) yes . .
C7 Fe1 C9 68.73(9) yes . .
C7 Fe1 C10 68.23(9) yes . .
C8 Fe1 C9 41.18(8) yes . .
C8 Fe1 C10 68.93(8) yes . .
C9 Fe1 C10 40.84(7) yes . .
C11 Fe2 C12 40.64(7) yes . .
C11 Fe2 C13 68.28(9) yes . .
C11 Fe2 C14 68.61(9) yes . .
C11 Fe2 C15 41.07(8) yes . .
C11 Fe2 C16 172.49(7) yes . .
C11 Fe2 C17 145.79(7) yes . .
C11 Fe2 C18 113.79(8) yes . .
C11 Fe2 C19 108.99(9) yes . .
C11 Fe2 C20 133.01(8) yes . .
C12 Fe2 C13 40.51(9) yes . .
C12 Fe2 C14 68.50(9) yes . .
C12 Fe2 C15 68.87(8) yes . .
C12 Fe2 C16 133.58(8) yes . .
C12 Fe2 C17 172.00(8) yes . .
C12 Fe2 C18 146.49(9) yes . .
C12 Fe2 C19 116.15(9) yes . .
C12 Fe2 C20 110.61(8) yes . .
C13 Fe2 C14 40.68(8) yes . .
C13 Fe2 C15 68.69(7) yes . .
C13 Fe2 C16 110.21(9) yes . .
C13 Fe2 C17 132.25(9) yes . .
C13 Fe2 C18 170.63(8) yes . .
C13 Fe2 C19 148.01(7) yes . .
C13 Fe2 C20 117.00(7) yes . .
C14 Fe2 C15 40.89(8) yes . .
C14 Fe2 C16 115.41(9) yes . .
C14 Fe2 C17 107.90(9) yes . .
C14 Fe2 C18 130.56(7) yes . .
C14 Fe2 C19 170.48(7) yes . .
C14 Fe2 C20 147.68(8) yes . .
C15 Fe2 C16 146.00(8) yes . .
C15 Fe2 C17 113.49(7) yes . .
C15 Fe2 C18 106.47(7) yes . .
C15 Fe2 C19 131.39(8) yes . .
C15 Fe2 C20 171.24(8) yes . .
C16 Fe2 C17 40.60(7) yes . .
C16 Fe2 C18 68.97(8) yes . .
C16 Fe2 C19 68.12(9) yes . .
C16 Fe2 C20 40.44(9) yes . .
C17 Fe2 C18 41.23(8) yes . .
C17 Fe2 C19 68.55(8) yes . .
C17 Fe2 C20 68.31(8) yes . .
C18 Fe2 C19 41.08(7) yes . .
C18 Fe2 C20 68.86(7) yes . .
C19 Fe2 C20 40.38(8) yes . .
C21 Fe3 C22 40.89(9) yes . .
C21 Fe3 C23 68.45(8) yes . .
C21 Fe3 C24 68.54(7) yes . .
C21 Fe3 C25 41.14(7) yes . .
C21 Fe3 C26 157.31(13) yes . .
C21 Fe3 C27 160.41(10) yes . .
C21 Fe3 C28 124.68(9) yes . .
C21 Fe3 C29 108.67(9) yes . .
C21 Fe3 C30 122.48(11) yes . .
C22 Fe3 C23 40.49(8) yes . .
C22 Fe3 C24 68.29(9) yes . .
C22 Fe3 C25 69.22(8) yes . .
C22 Fe3 C26 120.43(16) yes . .
C22 Fe3 C27 157.42(11) yes . .
C22 Fe3 C28 159.57(8) yes . .
C22 Fe3 C29 122.35(9) yes . .
C22 Fe3 C30 105.59(15) yes . .
C23 Fe3 C24 40.48(9) yes . .
C23 Fe3 C25 69.02(8) yes . .
C23 Fe3 C26 105.48(16) yes . .
C23 Fe3 C27 122.15(9) yes . .
C23 Fe3 C28 159.55(7) yes . .
C23 Fe3 C29 157.05(10) yes . .
C23 Fe3 C30 120.37(17) yes . .
C24 Fe3 C25 41.11(7) yes . .
C24 Fe3 C26 121.89(13) yes . .
C24 Fe3 C27 107.85(9) yes . .
C24 Fe3 C28 124.96(9) yes . .
C24 Fe3 C29 161.59(11) yes . .
C24 Fe3 C30 156.64(16) yes . .
C25 Fe3 C26 159.14(11) yes . .
C25 Fe3 C27 123.48(9) yes . .
C25 Fe3 C28 109.43(8) yes . .
C25 Fe3 C29 124.80(9) yes . .
C25 Fe3 C30 159.93(12) yes . .
C26 Fe3 C27 41.23(15) yes . .
C26 Fe3 C28 68.34(16) yes . .
C26 Fe3 C29 67.93(15) yes . .
C26 Fe3 C30 40.27(14) yes . .
C27 Fe3 C28 40.49(9) yes . .
C27 Fe3 C29 68.30(10) yes . .
C27 Fe3 C30 68.68(14) yes . .
C28 Fe3 C29 40.54(9) yes . .
C28 Fe3 C30 68.32(16) yes . .
C29 Fe3 C30 40.51(17) yes . .
C31 O7 C34 106.7(2) yes . .
Fe1 C1 C2 69.85(13) yes . .
Fe1 C1 C5 69.36(12) yes . .
C2 C1 C5 108.72(15) yes . .
Fe1 C2 C1 69.57(14) yes . .
Fe1 C2 C3 68.83(14) yes . .
C1 C2 C3 107.77(19) yes . .
Fe1 C3 C2 70.48(13) yes . .
Fe1 C3 C4 69.22(12) yes . .
C2 C3 C4 108.41(15) yes . .
Fe1 C4 C3 69.97(11) yes . .
Fe1 C4 C5 70.27(10) yes . .
C3 C4 C5 108.79(17) yes . .
Fe1 C5 C1 69.54(11) yes . .
Fe1 C5 C4 68.35(10) yes . .
Fe1 C5 B1 119.85(15) yes . .
C1 C5 C4 106.31(16) yes . .
C1 C5 B1 127.96(14) yes . .
C4 C5 B1 125.11(18) yes . .
Fe1 C6 C7 69.29(12) yes . .
Fe1 C6 C10 69.59(12) yes . .
C7 C6 C10 108.17(16) yes . .
Fe1 C7 C6 70.16(11) yes . .
Fe1 C7 C8 69.03(11) yes . .
C6 C7 C8 108.28(19) yes . .
Fe1 C8 C7 69.95(11) yes . .
Fe1 C8 C9 69.45(11) yes . .
Fe1 C8 C15 122.44(14) yes . .
C7 C8 C9 107.30(14) yes . .
C7 C8 C15 126.75(18) yes . .
C9 C8 C15 125.80(17) yes . .
Fe1 C9 C8 69.37(13) yes . .
Fe1 C9 C10 70.17(13) yes . .
C8 C9 C10 108.05(18) yes . .
Fe1 C10 C6 70.12(13) yes . .
Fe1 C10 C9 68.99(12) yes . .
C6 C10 C9 108.20(16) yes . .
Fe2 C11 C12 70.06(13) yes . .
Fe2 C11 C15 69.84(13) yes . .
C12 C11 C15 108.59(17) yes . .
Fe2 C12 C11 69.31(13) yes . .
Fe2 C12 C13 69.72(13) yes . .
C11 C12 C13 107.85(16) yes . .
Fe2 C13 C12 69.77(12) yes . .
Fe2 C13 C14 69.47(12) yes . .
C12 C13 C14 108.33(16) yes . .
Fe2 C14 C13 69.86(11) yes . .
Fe2 C14 C15 69.77(10) yes . .
C13 C14 C15 108.30(18) yes . .
Fe2 C15 C8 126.44(15) yes . .
Fe2 C15 C11 69.10(11) yes . .
Fe2 C15 C14 69.33(10) yes . .
C8 C15 C11 126.26(17) yes . .
C8 C15 C14 126.81(18) yes . .
C11 C15 C14 106.93(14) yes . .
Fe2 C16 C17 69.18(13) yes . .
Fe2 C16 C20 69.97(14) yes . .
C17 C16 C20 108.13(17) yes . .
Fe2 C17 C16 70.22(13) yes . .
Fe2 C17 C18 69.75(12) yes . .
C16 C17 C18 108.64(16) yes . .
Fe2 C18 C17 69.02(11) yes . .
Fe2 C18 C19 69.15(11) yes . .
Fe2 C18 B2 121.37(14) yes . .
C17 C18 C19 106.15(14) yes . .
C17 C18 B2 128.45(15) yes . .
C19 C18 B2 125.06(18) yes . .
Fe2 C19 C18 69.77(11) yes . .
Fe2 C19 C20 70.48(12) yes . .
C18 C19 C20 109.17(17) yes . .
Fe2 C20 C16 69.59(12) yes . .
Fe2 C20 C19 69.15(11) yes . .
C16 C20 C19 107.90(15) yes . .
Fe3 C21 C22 69.77(11) yes . .
Fe3 C21 C25 70.16(10) yes . .
C22 C21 C25 108.80(15) yes . .
Fe3 C22 C21 69.34(13) yes . .
Fe3 C22 C23 70.03(13) yes . .
C21 C22 C23 108.01(17) yes . .
Fe3 C23 C22 69.48(14) yes . .
Fe3 C23 C24 69.49(14) yes . .
C22 C23 C24 108.13(18) yes . .
Fe3 C24 C23 70.03(12) yes . .
Fe3 C24 C25 69.96(11) yes . .
C23 C24 C25 109.13(15) yes . .
Fe3 C25 C21 68.69(10) yes . .
Fe3 C25 C24 68.93(10) yes . .
Fe3 C25 B3 124.00(15) yes . .
C21 C25 C24 105.93(17) yes . .
C21 C25 B3 128.66(15) yes . .
C24 C25 B3 125.30(15) yes . .
Fe3 C26 C27 69.85(15) yes . .
Fe3 C26 C30 70.26(17) yes . .
C27 C26 C30 108.6(4) yes . .
Fe3 C27 C26 68.91(18) yes . .
Fe3 C27 C28 70.82(13) yes . .
C26 C27 C28 107.4(3) yes . .
Fe3 C28 C27 68.70(16) yes . .
Fe3 C28 C28 127.21(14) yes . 7_556
Fe3 C28 C29 69.16(16) yes . .
C27 C28 C28 126.12(17) yes . 7_556
C27 C28 C29 107.5(2) yes . .
C28 C28 C29 126.40(19) yes 7_556 .
Fe3 C29 C28 70.30(14) yes . .
Fe3 C29 C30 69.2(2) yes . .
C28 C29 C30 108.3(3) yes . .
Fe3 C30 C26 69.47(17) yes . .
Fe3 C30 C29 70.32(15) yes . .
C26 C30 C29 108.1(4) yes . .
O7 C31 C32 106.9(3) yes . .
C31 C32 C33 104.1(3) yes . .
C32 C33 C34 106.5(3) yes . .
O7 C34 C33 103.7(3) yes . .
O1 B1 O2 117.36(18) yes . .
O1 B1 C5 118.36(14) yes . .
O2 B1 C5 124.28(19) yes . .
O3 B2 O4 119.32(15) yes . .
O3 B2 C18 118.21(16) yes . .
O4 B2 C18 122.41(18) yes . .
O5 B3 O6 118.00(17) yes . .
O5 B3 C25 124.37(14) yes . .
O6 B3 C25 117.61(15) yes . .
B1 O1 H1 109.475 no . .
B1 O2 H2 109.465 no . .
B2 O3 H3 109.474 no . .
B2 O4 H4 109.469 no . .
B3 O5 H5 109.488 no . .
B3 O6 H6 109.477 no . .
Fe1 C1 H1A 126.742 no . .
C2 C1 H1A 125.625 no . .
C5 C1 H1A 125.659 no . .
Fe1 C2 H2A 127.049 no . .
C1 C2 H2A 126.124 no . .
C3 C2 H2A 126.103 no . .
Fe1 C3 H3A 126.099 no . .
C2 C3 H3A 125.785 no . .
C4 C3 H3A 125.801 no . .
Fe1 C4 H4A 125.748 no . .
C3 C4 H4A 125.603 no . .
C5 C4 H4A 125.606 no . .
Fe1 C6 H6A 126.787 no . .
C7 C6 H6A 125.925 no . .
C10 C6 H6A 125.910 no . .
Fe1 C7 H7 126.523 no . .
C6 C7 H7 125.860 no . .
C8 C7 H7 125.858 no . .
Fe1 C9 H9 126.068 no . .
C8 C9 H9 125.977 no . .
C10 C9 H9 125.975 no . .
Fe1 C10 H10 126.543 no . .
C6 C10 H10 125.890 no . .
C9 C10 H10 125.906 no . .
Fe2 C11 H11 125.964 no . .
C12 C11 H11 125.713 no . .
C15 C11 H11 125.696 no . .
Fe2 C12 H12 126.466 no . .
C11 C12 H12 126.082 no . .
C13 C12 H12 126.073 no . .
Fe2 C13 H13 126.512 no . .
C12 C13 H13 125.837 no . .
C14 C13 H13 125.833 no . .
Fe2 C14 H14 126.098 no . .
C13 C14 H14 125.855 no . .
C15 C14 H14 125.842 no . .
Fe2 C16 H16 126.469 no . .
C17 C16 H16 125.930 no . .
C20 C16 H16 125.936 no . .
Fe2 C17 H17 125.972 no . .
C16 C17 H17 125.674 no . .
C18 C17 H17 125.690 no . .
Fe2 C19 H19 125.914 no . .
C18 C19 H19 125.429 no . .
C20 C19 H19 125.396 no . .
Fe2 C20 H20 126.802 no . .
C16 C20 H20 126.039 no . .
C19 C20 H20 126.060 no . .
Fe3 C21 H21 126.058 no . .
C22 C21 H21 125.595 no . .
C25 C21 H21 125.603 no . .
Fe3 C22 H22 126.209 no . .
C21 C22 H22 125.998 no . .
C23 C22 H22 125.997 no . .
Fe3 C23 H23 126.669 no . .
C22 C23 H23 125.933 no . .
C24 C23 H23 125.935 no . .
Fe3 C24 H24 126.164 no . .
C23 C24 H24 125.427 no . .
C25 C24 H24 125.445 no . .
Fe3 C26 H26 125.790 no . .
C27 C26 H26 125.683 no . .
C30 C26 H26 125.677 no . .
Fe3 C27 H27 125.562 no . .
C26 C27 H27 126.282 no . .
C28 C27 H27 126.289 no . .
Fe3 C29 H29 126.269 no . .
C28 C29 H29 125.837 no . .
C30 C29 H29 125.840 no . .
Fe3 C30 H30 125.857 no . .
C26 C30 H30 125.951 no . .
C29 C30 H30 125.929 no . .
O7 C31 H31A 110.347 no . .
O7 C31 H31B 110.334 no . .
C32 C31 H31A 110.352 no . .
C32 C31 H31B 110.350 no . .
H31A C31 H31B 108.582 no . .
C31 C32 H32A 110.939 no . .
C31 C32 H32B 110.942 no . .
C33 C32 H32A 110.930 no . .
C33 C32 H32B 110.933 no . .
H32A C32 H32B 108.946 no . .
C32 C33 H33A 110.435 no . .
C32 C33 H33B 110.419 no . .
C34 C33 H33A 110.422 no . .
C34 C33 H33B 110.426 no . .
H33A C33 H33B 108.614 no . .
O7 C34 H34A 111.012 no . .
O7 C34 H34B 111.042 no . .
C33 C34 H34A 111.022 no . .
C33 C34 H34B 111.026 no . .
H34A C34 H34B 109.009 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Fe1 C1 2.054(2) yes .
Fe1 C2 2.058(3) yes .
Fe1 C3 2.036(2) yes .
Fe1 C4 2.0262(19) yes .
Fe1 C5 2.0519(18) yes .
Fe1 C6 2.060(2) yes .
Fe1 C7 2.049(2) yes .
Fe1 C8 2.0364(18) yes .
Fe1 C9 2.038(3) yes .
Fe1 C10 2.053(3) yes .
Fe2 C11 2.041(3) yes .
Fe2 C12 2.051(3) yes .
Fe2 C13 2.050(2) yes .
Fe2 C14 2.0450(19) yes .
Fe2 C15 2.0509(18) yes .
Fe2 C16 2.056(3) yes .
Fe2 C17 2.042(3) yes .
Fe2 C18 2.0520(19) yes .
Fe2 C19 2.044(2) yes .
Fe2 C20 2.061(2) yes .
Fe3 C21 2.0379(18) yes .
Fe3 C22 2.044(3) yes .
Fe3 C23 2.051(3) yes .
Fe3 C24 2.044(2) yes .
Fe3 C25 2.0577(16) yes .
Fe3 C26 2.023(3) yes .
Fe3 C27 2.036(3) yes .
Fe3 C28 2.064(3) yes .
Fe3 C29 2.049(3) yes .
Fe3 C30 2.033(3) yes .
O1 B1 1.374(3) yes .
O2 B1 1.362(2) yes .
O3 B2 1.358(3) yes .
O4 B2 1.366(3) yes .
O5 B3 1.368(3) yes .
O6 B3 1.3675(19) yes .
O7 C31 1.434(4) yes .
O7 C34 1.450(4) yes .
C1 C2 1.426(3) yes .
C1 C5 1.441(3) yes .
C2 C3 1.424(3) yes .
C3 C4 1.416(3) yes .
C4 C5 1.441(2) yes .
C5 B1 1.548(3) yes .
C6 C7 1.424(3) yes .
C6 C10 1.417(4) yes .
C7 C8 1.431(3) yes .
C8 C9 1.433(3) yes .
C8 C15 1.463(2) yes .
C9 C10 1.427(3) yes .
C11 C12 1.421(3) yes .
C11 C15 1.435(3) yes .
C12 C13 1.420(3) yes .
C13 C14 1.423(3) yes .
C14 C15 1.431(3) yes .
C16 C17 1.422(3) yes .
C16 C20 1.423(3) yes .
C17 C18 1.442(3) yes .
C18 C19 1.437(3) yes .
C18 B2 1.556(3) yes .
C19 C20 1.417(3) yes .
C21 C22 1.426(4) yes .
C21 C25 1.439(3) yes .
C22 C23 1.417(3) yes .
C23 C24 1.417(3) yes .
C24 C25 1.440(3) yes .
C25 B3 1.552(3) yes .
C26 C27 1.429(5) yes .
C26 C30 1.397(6) yes .
C27 C28 1.419(3) yes .
C28 C28 1.461(3) yes 7_556
C28 C29 1.425(3) yes .
C29 C30 1.413(6) yes .
C31 C32 1.509(3) yes .
C32 C33 1.511(5) yes .
C33 C34 1.524(4) yes .
O1 H1 0.840 no .
O2 H2 0.840 no .
O3 H3 0.840 no .
O4 H4 0.840 no .
O5 H5 0.840 no .
O6 H6 0.840 no .
C1 H1A 0.950 no .
C2 H2A 0.950 no .
C3 H3A 0.950 no .
C4 H4A 0.950 no .
C6 H6A 0.950 no .
C7 H7 0.950 no .
C9 H9 0.950 no .
C10 H10 0.950 no .
C11 H11 0.950 no .
C12 H12 0.950 no .
C13 H13 0.950 no .
C14 H14 0.950 no .
C16 H16 0.950 no .
C17 H17 0.950 no .
C19 H19 0.950 no .
C20 H20 0.950 no .
C21 H21 0.950 no .
C22 H22 0.950 no .
C23 H23 0.950 no .
C24 H24 0.950 no .
C26 H26 0.950 no .
C27 H27 0.950 no .
C29 H29 0.950 no .
C30 H30 0.950 no .
C31 H31A 0.990 no .
C31 H31B 0.990 no .
C32 H32A 0.990 no .
C32 H32B 0.990 no .
C33 H33A 0.990 no .
C33 H33B 0.990 no .
C34 H34A 0.990 no .
C34 H34B 0.990 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
O1 C4 3.030(3) no .
O2 C1 3.212(3) no .
O3 C7 3.357(3) no .
O3 C19 3.026(2) no .
O4 C7 3.486(3) no .
O4 C8 3.385(3) no .
O4 C9 3.445(3) no .
O4 C10 3.587(3) no .
O4 C17 3.2012(18) no .
O5 C21 3.223(3) no .
O5 C26 3.592(5) no 7_556
O5 C27 3.319(3) no 7_556
O5 C28 3.542(3) no 7_556
O6 C24 3.023(3) no .
O6 C29 3.532(4) no 7_556
C3 C15 3.385(3) no .
C7 C11 3.174(3) no .
C7 B2 3.381(4) no .
C8 B2 3.243(3) no .
C9 C14 3.160(3) no .
C10 B1 3.598(3) no .
C15 B2 3.531(3) no .
C27 C29 3.143(5) no 7_556
C28 B3 3.381(3) no 7_556
O1 O3 2.7520(17) no 1_565
O1 O4 3.357(2) no 1_565
O1 O4 2.8868(17) no 3_666
O1 C10 3.422(3) no 3_666
O1 B2 3.500(3) no 1_565
O2 O4 2.723(2) no 3_666
O2 O6 2.699(2) no .
O2 C24 3.340(2) no .
O2 C26 3.397(4) no 1_565
O2 B3 3.526(3) no .
O3 O1 2.7520(17) no 1_545
O3 C4 3.478(3) no 1_545
O3 C23 3.513(3) no 3_656
O4 O1 3.357(2) no 1_545
O4 O1 2.8868(17) no 3_666
O4 O2 2.723(2) no 3_666
O4 B1 3.260(3) no 3_666
O5 O5 3.4390(18) no 7_566
O5 O6 2.726(2) no 7_566
O5 O7 2.7097(17) no .
O5 C31 3.508(3) no .
O5 C34 3.367(3) no .
O5 B3 3.546(3) no 7_566
O6 O2 2.699(2) no .
O6 O5 2.726(2) no 7_566
O6 C1 3.3301(19) no .
O6 C26 3.545(4) no 1_565
O7 O5 2.7097(17) no .
O7 C21 3.381(3) no .
C1 O6 3.3301(19) no .
C3 C3 3.505(3) no 2_656
C4 O3 3.478(3) no 1_565
C4 C32 3.592(4) no 7_566
C10 O1 3.422(3) no 3_666
C21 O7 3.381(3) no .
C23 O3 3.513(3) no 3_656
C23 B2 3.497(3) no 3_656
C24 O2 3.340(2) no .
C26 O2 3.397(4) no 1_545
C26 O6 3.545(4) no 1_545
C31 O5 3.508(3) no .
C32 C4 3.592(4) no 7_566
C34 O5 3.367(3) no .
B1 O4 3.260(3) no 3_666
B2 O1 3.500(3) no 1_545
B2 C23 3.497(3) no 3_656
B3 O2 3.526(3) no .
B3 O5 3.546(3) no 7_566
O1 H2 3.0325 no .
O1 H4A 2.8606 no .
O1 H9 3.5249 no .
O2 H1 2.3187 no .
O2 H1A 3.0924 no .
O3 H4 3.0401 no .
O3 H7 3.1570 no .
O3 H11 3.4878 no .
O3 H19 2.8555 no .
O4 H3 2.3410 no .
O4 H17 3.0828 no .
O5 H6 2.3274 no .
O5 H21 3.1042 no .
O5 H27 3.5030 no 7_556
O6 H5 3.0397 no .
O6 H24 2.8464 no .
O6 H29 3.5938 no 7_556
O7 H32A 3.1307 no .
O7 H32B 2.9020 no .
O7 H33A 3.1322 no .
O7 H33B 2.8415 no .
C1 H2 2.8238 no .
C1 H3A 3.2191 no .
C1 H4A 3.2248 no .
C2 H4A 3.2186 no .
C2 H7 3.4845 no .
C3 H1A 3.2180 no .
C4 H1A 3.2251 no .
C4 H2A 3.2198 no .
C4 H9 3.3507 no .
C5 H1 3.2168 no .
C5 H2 2.5648 no .
C5 H2A 3.2471 no .
C5 H3A 3.2394 no .
C5 H10 3.5465 no .
C6 H9 3.2199 no .
C7 H3 3.2894 no .
C7 H2A 3.5074 no .
C7 H9 3.2247 no .
C7 H10 3.2170 no .
C7 H11 3.0271 no .
C8 H4 3.5247 no .
C8 H3A 3.3076 no .
C8 H4A 3.5711 no .
C8 H6A 3.2303 no .
C8 H10 3.2312 no .
C8 H11 2.8839 no .
C8 H14 2.8917 no .
C9 H4 3.3608 no .
C9 H4A 3.3317 no .
C9 H6A 3.2206 no .
C9 H7 3.2242 no .
C9 H14 3.0122 no .
C10 H7 3.2161 no .
C11 H3A 3.3989 no .
C11 H7 3.0296 no .
C11 H13 3.2126 no .
C11 H14 3.2215 no .
C11 H19 3.4797 no .
C12 H14 3.2207 no .
C12 H20 3.5585 no .
C13 H11 3.2120 no .
C13 H16 3.5347 no .
C14 H3A 3.5644 no .
C14 H4A 3.5370 no .
C14 H9 3.0113 no .
C14 H11 3.2204 no .
C14 H12 3.2219 no .
C14 H17 3.4462 no .
C15 H3A 3.0981 no .
C15 H7 2.8921 no .
C15 H9 2.8780 no .
C15 H12 3.2362 no .
C15 H13 3.2296 no .
C16 H13 3.5369 no .
C16 H19 3.2113 no .
C17 H4 2.7821 no .
C17 H14 3.4541 no .
C17 H19 3.2196 no .
C17 H20 3.2205 no .
C18 H3 3.2108 no .
C18 H4 2.5347 no .
C18 H16 3.2424 no .
C18 H20 3.2416 no .
C19 H11 3.4743 no .
C19 H16 3.2124 no .
C19 H17 3.2201 no .
C20 H12 3.5487 no .
C20 H17 3.2193 no .
C21 H5 2.8170 no .
C21 H23 3.2171 no .
C21 H24 3.2170 no .
C21 H29 3.4649 no .
C22 H24 3.2088 no .
C22 H30 3.3604 no .
C23 H21 3.2148 no .
C23 H26 3.3508 no .
C24 H21 3.2178 no .
C24 H22 3.2109 no .
C24 H27 3.4222 no .
C25 H5 2.5729 no .
C25 H6 3.2085 no .
C25 H22 3.2456 no .
C25 H23 3.2435 no .
C26 H23 3.3744 no .
C26 H29 3.1903 no .
C27 H5 3.2735 no 7_556
C27 H24 3.4342 no .
C27 H29 3.2100 no .
C27 H29 2.9937 no 7_556
C27 H30 3.2127 no .
C28 H26 3.2119 no .
C28 H27 2.8725 no 7_556
C28 H29 2.8772 no 7_556
C28 H30 3.2175 no .
C29 H6 3.5899 no 7_556
C29 H21 3.4582 no .
C29 H26 3.1914 no .
C29 H27 3.2122 no .
C29 H27 2.9960 no 7_556
C30 H22 3.3696 no .
C30 H27 3.2105 no .
C31 H33A 3.0699 no .
C31 H33B 3.0302 no .
C31 H34A 3.1522 no .
C31 H34B 2.7241 no .
C32 H34A 3.2234 no .
C32 H34B 2.9324 no .
C33 H31A 2.9157 no .
C33 H31B 3.1578 no .
C34 H31A 2.7276 no .
C34 H31B 3.1494 no .
C34 H32A 3.0781 no .
C34 H32B 3.1173 no .
B1 H1A 2.9846 no .
B1 H4A 2.9299 no .
B1 H10 3.3730 no .
B2 H7 3.5384 no .
B2 H17 2.9989 no .
B2 H19 2.9263 no .
B3 H21 2.9947 no .
B3 H24 2.9300 no .
H1 H2 3.1232 no .
H2 H1A 2.5049 no .
H3 H4 3.1444 no .
H3 H7 3.0946 no .
H4 H9 3.5478 no .
H4 H17 2.4644 no .
H5 H6 3.1336 no .
H5 H21 2.4926 no .
H5 H27 3.2335 no 7_556
H31A H32A 2.2248 no .
H31A H32B 2.8068 no .
H31A H33A 3.3635 no .
H31A H34B 2.7879 no .
H31B H32A 2.6374 no .
H31B H32B 2.2274 no .
H32A H33A 2.2114 no .
H32A H33B 2.7483 no .
H32A H34B 3.3223 no .
H32B H33A 2.7205 no .
H32B H33B 2.2109 no .
H33A H34A 2.6286 no .
H33A H34B 2.2552 no .
H33B H34A 2.2521 no .
H33B H34B 2.8351 no .
H1A H2A 2.5397 no .
H1A H6A 3.5803 no .
H2A H3A 2.5389 no .
H2A H7 3.4044 no .
H3A H4A 2.5253 no .
H4A H9 3.2021 no .
H4A H14 3.2488 no .
H6A H7 2.5377 no .
H6A H10 2.5307 no .
H7 H11 2.6081 no .
H9 H10 2.5427 no .
H9 H14 2.5892 no .
H9 H17 3.5411 no .
H11 H12 2.5349 no .
H11 H19 3.3834 no .
H12 H13 2.5355 no .
H12 H20 3.4852 no .
H13 H14 2.5360 no .
H13 H16 3.4617 no .
H14 H17 3.3477 no .
H16 H17 2.5336 no .
H16 H20 2.5395 no .
H19 H20 2.5262 no .
H21 H22 2.5371 no .
H21 H29 3.3371 no .
H22 H23 2.5327 no .
H22 H30 3.2090 no .
H23 H24 2.5249 no .
H23 H26 3.2087 no .
H24 H27 3.2906 no .
H26 H27 2.5456 no .
H26 H30 2.5082 no .
H27 H29 2.5664 no 7_556
H29 H30 2.5270 no .
O1 H3 1.9137 no 1_565
O1 H4 2.7690 no 3_666
O1 H6A 3.5837 no 1_565
O1 H10 3.1504 no 3_666
O2 H4 1.9954 no 3_666
O2 H6 3.1593 no .
O2 H31A 3.3869 no 7_566
O2 H17 3.0041 no 3_666
O2 H24 2.7746 no .
O2 H26 2.5621 no 1_565
O3 H1 3.2071 no 1_545
O3 H33B 3.1884 no 8_555
O3 H4A 2.6167 no 1_545
O3 H23 2.6451 no 3_656
O4 H1 3.1961 no 1_545
O4 H1 2.0984 no 3_666
O4 H2 3.4659 no 3_666
O4 H6A 3.5673 no 3_656
O4 H23 3.1361 no 3_656
O4 H26 2.8461 no 3_656
O5 H6 1.8956 no 7_566
O5 H31A 3.2876 no .
O5 H34B 3.1273 no .
O5 H30 3.4979 no 1_565
O6 H2 1.8871 no .
O6 H5 3.2733 no 7_566
O6 H6 3.0668 no 7_566
O6 H1A 2.5612 no .
O6 H26 3.3248 no 1_565
O7 H5 1.9144 no .
O7 H11 3.5343 no 8_454
O7 H12 2.9454 no 8_454
O7 H21 2.5649 no .
O7 H27 3.5425 no 7_556
C1 H31A 3.4603 no 7_566
C1 H33A 3.5774 no 7_566
C1 H34B 3.1117 no 7_566
C1 H24 3.2509 no .
C1 H29 3.5538 no 7_556
C2 H31B 3.5127 no 7_556
C2 H33A 3.0609 no 7_566
C2 H34B 3.2710 no 7_566
C2 H3A 3.1798 no 2_656
C3 H32A 3.2380 no 7_566
C3 H33A 2.9501 no 7_566
C3 H33A 3.0883 no 8_565
C3 H3A 2.8174 no 2_656
C4 H3 3.1376 no 1_565
C4 H32A 2.7199 no 7_566
C4 H33A 3.4175 no 7_566
C4 H33A 3.2753 no 8_565
C4 H33B 3.4449 no 8_565
C5 H3 3.4752 no 1_565
C5 H31A 2.9992 no 7_566
C5 H32A 3.0766 no 7_566
C5 H24 3.5860 no .
C6 H1 3.5052 no 3_666
C6 H24 3.3283 no .
C7 H31B 3.5389 no 7_556
C9 H10 3.0656 no 3_666
C10 H1 3.1019 no 3_666
C10 H9 3.4850 no 3_666
C10 H10 3.0844 no 3_666
C10 H24 3.1922 no .
C11 H32B 3.0871 no 8_555
C11 H33B 3.2472 no 8_555
C11 H2A 3.4315 no 2_656
C12 H2A 3.2008 no 2_656
C12 H21 3.2809 no 8_555
C12 H29 3.5940 no 8_555
C13 H34A 3.5975 no 8_565
C13 H20 3.2800 no 6_656
C16 H34A 3.4558 no 3_666
C16 H13 3.2130 no 6_646
C16 H20 3.4439 no 6_656
C16 H30 3.1582 no 3_656
C17 H26 3.3778 no 3_656
C17 H30 2.9397 no 3_656
C18 H22 3.2771 no 3_656
C18 H23 3.3189 no 3_656
C18 H26 3.4040 no 3_656
C18 H30 3.3590 no 3_656
C19 H34A 3.4288 no 8_555
C19 H16 3.3133 no 6_646
C19 H22 2.8410 no 3_656
C20 H13 2.8338 no 6_646
C20 H16 3.2502 no 6_646
C20 H21 3.4045 no 8_555
C20 H22 3.5126 no 3_656
C20 H22 3.0951 no 8_555
C21 H12 3.2256 no 8_454
C21 H16 3.2001 no 3_666
C21 H17 3.3416 no 3_666
C21 H20 2.9714 no 8_454
C22 H14 3.1818 no 3_666
C22 H19 3.5007 no 3_656
C22 H20 2.7726 no 8_454
C23 H9 3.2541 no 3_666
C23 H14 3.1012 no 3_666
C24 H2 3.0042 no .
C24 H1A 3.4686 no .
C24 H6A 3.5514 no .
C24 H9 3.4376 no 3_666
C24 H10 3.3906 no .
C24 H17 3.1420 no 3_666
C25 H2 3.1993 no .
C25 H17 2.8835 no 3_666
C26 H2 3.3460 no 1_545
C26 H4 3.3083 no 3_656
C26 H6 3.2868 no 1_545
C26 H6A 3.5936 no .
C27 H31A 3.4993 no 7_556
C27 H31B 3.4251 no 7_556
C27 H6A 3.3888 no .
C29 H1A 3.4632 no 7_556
C29 H12 3.4901 no 8_454
C31 H5 2.8317 no .
C31 H7 3.3531 no 7_556
C31 H11 3.5409 no 8_454
C31 H12 3.3867 no 8_454
C31 H27 3.1085 no 7_556
C32 H32A 3.3712 no 2_555
C32 H32B 3.2178 no 2_555
C32 H7 3.1863 no 7_556
C32 H11 2.9651 no 8_454
C33 H32A 3.3704 no 2_555
C33 H3A 3.5033 no 8_464
C33 H4A 3.3196 no 8_464
C33 H11 3.0432 no 8_454
C34 H5 2.7392 no .
C34 H19 3.4036 no 8_454
C34 H21 3.3632 no .
B1 H3 3.0378 no 1_565
B1 H4 2.7819 no 3_666
B1 H31A 3.1117 no 7_566
B1 H24 3.3415 no .
B1 H26 3.5560 no 1_565
B2 H1 3.4412 no 3_666
B2 H23 2.7024 no 3_656
B2 H26 3.3208 no 3_656
B3 H2 2.8305 no .
B3 H6 2.8783 no 7_566
B3 H1A 3.5702 no .
B3 H17 3.3023 no 3_666
H1 O3 3.2071 no 1_565
H1 O4 3.1961 no 1_565
H1 O4 2.0984 no 3_666
H1 C6 3.5052 no 3_666
H1 C10 3.1019 no 3_666
H1 B2 3.4412 no 3_666
H1 H1 3.2578 no 3_676
H1 H3 2.3874 no 1_565
H1 H4 2.1182 no 3_666
H1 H6A 3.3795 no 1_565
H1 H10 3.0663 no 3_666
H2 O4 3.4659 no 3_666
H2 O6 1.8871 no .
H2 C24 3.0042 no .
H2 C25 3.1993 no .
H2 C26 3.3460 no 1_565
H2 B3 2.8305 no .
H2 H4 2.6892 no 3_666
H2 H6 2.3840 no .
H2 H31A 3.2171 no 7_566
H2 H17 3.1211 no 3_666
H2 H24 2.4617 no .
H2 H26 2.6690 no 1_565
H3 O1 1.9137 no 1_545
H3 C4 3.1376 no 1_545
H3 C5 3.4752 no 1_545
H3 B1 3.0378 no 1_545
H3 H1 2.3874 no 1_545
H3 H4A 2.4181 no 1_545
H3 H9 3.5887 no 1_545
H3 H23 2.7968 no 3_656
H4 O1 2.7690 no 3_666
H4 O2 1.9954 no 3_666
H4 C26 3.3083 no 3_656
H4 B1 2.7819 no 3_666
H4 H1 2.1182 no 3_666
H4 H2 2.6892 no 3_666
H4 H23 3.5327 no 3_656
H4 H26 2.3904 no 3_656
H5 O6 3.2733 no 7_566
H5 O7 1.9144 no .
H5 C31 2.8317 no .
H5 C34 2.7392 no .
H5 H6 2.4934 no 7_566
H5 H31A 2.8017 no .
H5 H31B 3.2144 no .
H5 H34A 3.0783 no .
H5 H34B 2.7096 no .
H6 O2 3.1593 no .
H6 O5 1.8956 no 7_566
H6 O6 3.0668 no 7_566
H6 C26 3.2868 no 1_565
H6 B3 2.8783 no 7_566
H6 H2 2.3840 no .
H6 H5 2.4934 no 7_566
H6 H6 2.4886 no 7_566
H6 H31A 3.4925 no 7_566
H6 H1A 2.9641 no .
H6 H26 3.2676 no 1_565
H31A O2 3.3869 no 7_566
H31A O5 3.2876 no .
H31A C1 3.4603 no 7_566
H31A C5 2.9992 no 7_566
H31A C27 3.4993 no 7_556
H31A B1 3.1117 no 7_566
H31A H2 3.2171 no 7_566
H31A H5 2.8017 no .
H31A H6 3.4925 no 7_566
H31A H6A 3.4488 no 7_556
H31A H7 3.3482 no 7_556
H31A H27 2.9318 no 7_556
H31B C2 3.5127 no 7_556
H31B C7 3.5389 no 7_556
H31B C27 3.4251 no 7_556
H31B H5 3.2144 no .
H31B H2A 2.8247 no 7_556
H31B H6A 3.2754 no 7_556
H31B H7 3.0066 no 7_556
H31B H11 3.4657 no 8_454
H31B H12 2.9808 no 8_454
H31B H27 2.5798 no 7_556
H31B H29 3.3412 no .
H32A C3 3.2380 no 7_566
H32A C4 2.7199 no 7_566
H32A C5 3.0766 no 7_566
H32A C32 3.3712 no 2_555
H32A C33 3.3704 no 2_555
H32A H32A 3.2675 no 2_555
H32A H32B 3.0303 no 2_555
H32A H33A 3.2104 no 2_555
H32A H33B 3.0589 no 2_555
H32A H4A 2.7718 no 7_566
H32A H7 2.8350 no 7_556
H32B C11 3.0871 no 8_454
H32B C32 3.2178 no 2_555
H32B H32A 3.0303 no 2_555
H32B H32B 2.6150 no 2_555
H32B H2A 3.3733 no 7_556
H32B H7 3.0127 no 7_556
H32B H11 2.2875 no 8_454
H32B H12 3.5949 no 8_454
H33A C1 3.5774 no 7_566
H33A C2 3.0609 no 7_566
H33A C3 2.9501 no 7_566
H33A C3 3.0883 no 8_464
H33A C4 3.4175 no 7_566
H33A C4 3.2753 no 8_464
H33A H32A 3.2104 no 2_555
H33A H33A 3.4480 no 2_555
H33A H2A 3.3178 no 7_566
H33A H3A 3.1345 no 7_566
H33A H3A 2.5716 no 8_464
H33A H4A 2.9530 no 8_464
H33B O3 3.1884 no 8_454
H33B C4 3.4449 no 8_464
H33B C11 3.2472 no 8_454
H33B H32A 3.0589 no 2_555
H33B H4A 2.7655 no 8_464
H33B H11 2.4100 no 8_454
H33B H19 3.0459 no 8_454
H34A C13 3.5975 no 8_464
H34A C16 3.4558 no 3_666
H34A C19 3.4288 no 8_454
H34A H5 3.0783 no .
H34A H13 3.1442 no 8_464
H34A H16 2.7329 no 3_666
H34A H19 2.5823 no 8_454
H34A H21 3.1022 no .
H34B O5 3.1273 no .
H34B C1 3.1117 no 7_566
H34B C2 3.2710 no 7_566
H34B H5 2.7096 no .
H34B H1A 3.1265 no 7_566
H34B H2A 3.4038 no 7_566
H34B H13 3.4150 no 8_464
H34B H30 3.5097 no 1_565
H1A O6 2.5612 no .
H1A C24 3.4686 no .
H1A C29 3.4632 no 7_556
H1A B3 3.5702 no .
H1A H6 2.9641 no .
H1A H34B 3.1265 no 7_566
H1A H24 2.7174 no .
H1A H27 3.3563 no .
H1A H29 2.8444 no 7_556
H2A C11 3.4315 no 2_656
H2A C12 3.2008 no 2_656
H2A H31B 2.8247 no 7_556
H2A H32B 3.3733 no 7_556
H2A H33A 3.3178 no 7_566
H2A H34B 3.4038 no 7_566
H2A H3A 3.0118 no 2_656
H2A H11 3.5368 no 2_656
H2A H12 3.1276 no 2_656
H2A H29 3.4215 no 7_556
H3A C2 3.1798 no 2_656
H3A C3 2.8174 no 2_656
H3A C33 3.5033 no 8_565
H3A H33A 3.1345 no 7_566
H3A H33A 2.5716 no 8_565
H3A H2A 3.0118 no 2_656
H3A H3A 2.2758 no 2_656
H4A O3 2.6167 no 1_565
H4A C33 3.3196 no 8_565
H4A H3 2.4181 no 1_565
H4A H32A 2.7718 no 7_566
H4A H33A 2.9530 no 8_565
H4A H33B 2.7655 no 8_565
H6A O1 3.5837 no 1_545
H6A O4 3.5673 no 3_656
H6A C24 3.5514 no .
H6A C26 3.5936 no .
H6A C27 3.3888 no .
H6A H1 3.3795 no 1_545
H6A H31A 3.4488 no 7_556
H6A H31B 3.2754 no 7_556
H6A H23 3.4150 no .
H6A H24 3.0011 no .
H6A H26 3.2283 no .
H6A H27 2.8089 no .
H7 C31 3.3531 no 7_556
H7 C32 3.1863 no 7_556
H7 H31A 3.3482 no 7_556
H7 H31B 3.0066 no 7_556
H7 H32A 2.8350 no 7_556
H7 H32B 3.0127 no 7_556
H9 C10 3.4850 no 3_666
H9 C23 3.2541 no 3_666
H9 C24 3.4376 no 3_666
H9 H3 3.5887 no 1_565
H9 H10 2.5436 no 3_666
H9 H23 2.9652 no 3_666
H9 H24 3.3125 no 3_666
H10 O1 3.1504 no 3_666
H10 C9 3.0656 no 3_666
H10 C10 3.0844 no 3_666
H10 C24 3.3906 no .
H10 H1 3.0663 no 3_666
H10 H9 2.5436 no 3_666
H10 H10 2.5830 no 3_666
H10 H23 3.2156 no .
H10 H24 2.7241 no .
H11 O7 3.5343 no 8_555
H11 C31 3.5409 no 8_555
H11 C32 2.9651 no 8_555
H11 C33 3.0432 no 8_555
H11 H31B 3.4657 no 8_555
H11 H32B 2.2875 no 8_555
H11 H33B 2.4100 no 8_555
H11 H2A 3.5368 no 2_656
H12 O7 2.9454 no 8_555
H12 C21 3.2256 no 8_555
H12 C29 3.4901 no 8_555
H12 C31 3.3867 no 8_555
H12 H31B 2.9808 no 8_555
H12 H32B 3.5949 no 8_555
H12 H2A 3.1276 no 2_656
H12 H21 2.5132 no 8_555
H12 H22 3.5343 no 8_555
H12 H29 2.8482 no 8_555
H13 C16 3.2130 no 6_656
H13 C20 2.8338 no 6_656
H13 H34A 3.1442 no 8_565
H13 H34B 3.4150 no 8_565
H13 H16 3.3160 no 6_656
H13 H20 2.6263 no 6_656
H13 H22 3.3831 no 8_555
H13 H30 3.0988 no 8_555
H14 C22 3.1818 no 3_666
H14 C23 3.1012 no 3_666
H14 H20 3.3869 no 6_656
H14 H22 3.2241 no 3_666
H14 H23 3.0773 no 3_666
H16 C19 3.3133 no 6_656
H16 C20 3.2502 no 6_656
H16 C21 3.2001 no 3_666
H16 H34A 2.7329 no 3_666
H16 H13 3.3160 no 6_646
H16 H19 2.8482 no 6_656
H16 H20 2.7237 no 6_656
H16 H21 2.9863 no 3_666
H16 H22 3.4637 no 8_555
H16 H30 3.4640 no 3_656
H17 O2 3.0041 no 3_666
H17 C21 3.3416 no 3_666
H17 C24 3.1420 no 3_666
H17 C25 2.8835 no 3_666
H17 B3 3.3023 no 3_666
H17 H2 3.1211 no 3_666
H17 H24 3.4387 no 3_666
H17 H26 3.1217 no 3_656
H17 H30 3.1012 no 3_656
H19 C22 3.5007 no 3_656
H19 C34 3.4036 no 8_555
H19 H33B 3.0459 no 8_555
H19 H34A 2.5823 no 8_555
H19 H16 2.8482 no 6_646
H19 H22 2.7060 no 3_656
H20 C13 3.2800 no 6_646
H20 C16 3.4439 no 6_646
H20 C21 2.9714 no 8_555
H20 C22 2.7726 no 8_555
H20 H13 2.6263 no 6_646
H20 H14 3.3869 no 6_646
H20 H16 2.7237 no 6_646
H20 H21 2.7465 no 8_555
H20 H22 2.3539 no 8_555
H21 O7 2.5649 no .
H21 C12 3.2809 no 8_454
H21 C20 3.4045 no 8_454
H21 C34 3.3632 no .
H21 H34A 3.1022 no .
H21 H12 2.5132 no 8_454
H21 H16 2.9863 no 3_666
H21 H20 2.7465 no 8_454
H22 C18 3.2771 no 3_656
H22 C19 2.8410 no 3_656
H22 C20 3.5126 no 3_656
H22 C20 3.0951 no 8_454
H22 H12 3.5343 no 8_454
H22 H13 3.3831 no 8_454
H22 H14 3.2241 no 3_666
H22 H16 3.4637 no 8_454
H22 H19 2.7060 no 3_656
H22 H20 2.3539 no 8_454
H23 O3 2.6451 no 3_656
H23 O4 3.1361 no 3_656
H23 C18 3.3189 no 3_656
H23 B2 2.7024 no 3_656
H23 H3 2.7968 no 3_656
H23 H4 3.5327 no 3_656
H23 H6A 3.4150 no .
H23 H9 2.9652 no 3_666
H23 H10 3.2156 no .
H23 H14 3.0773 no 3_666
H24 O2 2.7746 no .
H24 C1 3.2509 no .
H24 C5 3.5860 no .
H24 C6 3.3283 no .
H24 C10 3.1922 no .
H24 B1 3.3415 no .
H24 H2 2.4617 no .
H24 H1A 2.7174 no .
H24 H6A 3.0011 no .
H24 H9 3.3125 no 3_666
H24 H10 2.7241 no .
H24 H17 3.4387 no 3_666
H26 O2 2.5621 no 1_545
H26 O4 2.8461 no 3_656
H26 O6 3.3248 no 1_545
H26 C17 3.3778 no 3_656
H26 C18 3.4040 no 3_656
H26 B1 3.5560 no 1_545
H26 B2 3.3208 no 3_656
H26 H2 2.6690 no 1_545
H26 H4 2.3904 no 3_656
H26 H6 3.2676 no 1_545
H26 H6A 3.2283 no .
H26 H17 3.1217 no 3_656
H27 O7 3.5425 no 7_556
H27 C31 3.1085 no 7_556
H27 H31A 2.9318 no 7_556
H27 H31B 2.5798 no 7_556
H27 H1A 3.3563 no .
H27 H6A 2.8089 no .
H29 C1 3.5538 no 7_556
H29 C12 3.5940 no 8_454
H29 H31B 3.3412 no .
H29 H1A 2.8444 no 7_556
H29 H2A 3.4215 no 7_556
H29 H12 2.8482 no 8_454
H30 O5 3.4979 no 1_545
H30 C16 3.1582 no 3_656
H30 C17 2.9397 no 3_656
H30 C18 3.3590 no 3_656
H30 H34B 3.5097 no 1_545
H30 H13 3.0988 no 8_454
H30 H16 3.4640 no 3_656
H30 H17 3.1012 no 3_656
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 O4 3_666 2.8868(17) 0.840 2.098 156.2 no
O2 H2 O6 . 2.699(2) 0.840 1.887 162.2 no
O3 H3 O1 1_545 2.7520(17) 0.840 1.914 175.9 no
O4 H4 O2 3_666 2.723(2) 0.840 1.995 144.5 no
O5 H5 O7 . 2.7097(17) 0.840 1.914 157.6 no
O6 H6 O5 7_566 2.726(2) 0.840 1.896 169.5 no
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 Fe1 C2 C1 0.00(8) no . . .
C1 Fe1 C2 C3 -119.58(14) no . . .
C2 Fe1 C1 C2 0.00(9) no . . .
C2 Fe1 C1 C5 120.23(13) no . . .
C1 Fe1 C3 C2 37.45(8) no . . .
C1 Fe1 C3 C4 -82.08(9) no . . .
C3 Fe1 C1 C2 -37.54(8) no . . .
C3 Fe1 C1 C5 82.68(9) no . . .
C1 Fe1 C4 C3 81.21(10) no . . .
C1 Fe1 C4 C5 -38.46(9) no . . .
C4 Fe1 C1 C2 -81.51(9) no . . .
C4 Fe1 C1 C5 38.72(8) no . . .
C1 Fe1 C5 C1 0.00(8) no . . .
C1 Fe1 C5 C4 118.06(14) no . . .
C1 Fe1 C5 B1 -122.88(14) no . . .
C5 Fe1 C1 C2 -120.23(12) no . . .
C5 Fe1 C1 C5 -0.00(8) no . . .
C1 Fe1 C6 C7 -129.67(9) no . . .
C1 Fe1 C6 C10 110.57(9) no . . .
C6 Fe1 C1 C2 108.57(9) no . . .
C6 Fe1 C1 C5 -131.21(9) no . . .
C1 Fe1 C7 C6 75.21(14) no . . .
C1 Fe1 C7 C8 -165.09(8) no . . .
C7 Fe1 C1 C2 65.32(12) no . . .
C7 Fe1 C1 C5 -174.45(8) no . . .
C1 Fe1 C9 C8 178.24(11) no . . .
C1 Fe1 C9 C10 -62.57(17) no . . .
C9 Fe1 C1 C2 -164.11(11) no . . .
C9 Fe1 C1 C5 -43.88(17) no . . .
C1 Fe1 C10 C6 -90.76(10) no . . .
C1 Fe1 C10 C9 149.59(8) no . . .
C10 Fe1 C1 C2 153.38(8) no . . .
C10 Fe1 C1 C5 -86.39(10) no . . .
C2 Fe1 C3 C2 0.00(9) no . . .
C2 Fe1 C3 C4 -119.54(14) no . . .
C3 Fe1 C2 C1 119.58(14) no . . .
C3 Fe1 C2 C3 0.00(9) no . . .
C2 Fe1 C4 C3 37.51(8) no . . .
C2 Fe1 C4 C5 -82.16(9) no . . .
C4 Fe1 C2 C1 81.96(9) no . . .
C4 Fe1 C2 C3 -37.62(7) no . . .
C2 Fe1 C5 C1 -37.00(7) no . . .
C2 Fe1 C5 C4 81.06(9) no . . .
C2 Fe1 C5 B1 -159.88(12) no . . .
C5 Fe1 C2 C1 37.44(7) no . . .
C5 Fe1 C2 C3 -82.13(8) no . . .
C2 Fe1 C6 C7 -84.56(10) no . . .
C2 Fe1 C6 C10 155.69(7) no . . .
C6 Fe1 C2 C1 -92.43(9) no . . .
C6 Fe1 C2 C3 147.99(7) no . . .
C2 Fe1 C7 C6 113.83(9) no . . .
C2 Fe1 C7 C8 -126.48(9) no . . .
C7 Fe1 C2 C1 -135.52(8) no . . .
C7 Fe1 C2 C3 104.90(8) no . . .
C2 Fe1 C8 C7 74.26(11) no . . .
C2 Fe1 C8 C9 -167.39(8) no . . .
C2 Fe1 C8 C15 -47.26(17) no . . .
C8 Fe1 C2 C1 -177.34(7) no . . .
C8 Fe1 C2 C3 63.08(12) no . . .
C2 Fe1 C10 C6 -51.3(2) no . . .
C2 Fe1 C10 C9 -170.98(13) no . . .
C10 Fe1 C2 C1 -57.0(2) no . . .
C10 Fe1 C2 C3 -176.56(14) no . . .
C3 Fe1 C4 C3 0.00(9) no . . .
C3 Fe1 C4 C5 -119.67(15) no . . .
C4 Fe1 C3 C2 119.54(13) no . . .
C4 Fe1 C3 C4 -0.00(9) no . . .
C3 Fe1 C5 C1 -80.67(9) no . . .
C3 Fe1 C5 C4 37.39(9) no . . .
C3 Fe1 C5 B1 156.45(13) no . . .
C5 Fe1 C3 C2 81.65(9) no . . .
C5 Fe1 C3 C4 -37.89(8) no . . .
C3 Fe1 C6 C7 -42.87(19) no . . .
C3 Fe1 C6 C10 -162.62(12) no . . .
C6 Fe1 C3 C2 -62.64(17) no . . .
C6 Fe1 C3 C4 177.83(11) no . . .
C3 Fe1 C7 C6 157.30(9) no . . .
C3 Fe1 C7 C8 -83.01(11) no . . .
C7 Fe1 C3 C2 -91.51(9) no . . .
C7 Fe1 C3 C4 148.95(8) no . . .
C3 Fe1 C8 C7 110.93(9) no . . .
C3 Fe1 C8 C9 -130.72(8) no . . .
C3 Fe1 C8 C15 -10.59(16) no . . .
C8 Fe1 C3 C2 -133.52(8) no . . .
C8 Fe1 C3 C4 106.94(8) no . . .
C3 Fe1 C9 C8 66.13(11) no . . .
C3 Fe1 C9 C10 -174.69(8) no . . .
C9 Fe1 C3 C2 -171.74(8) no . . .
C9 Fe1 C3 C4 68.72(11) no . . .
C4 Fe1 C5 C1 -118.06(16) no . . .
C4 Fe1 C5 C4 0.00(10) no . . .
C4 Fe1 C5 B1 119.06(18) no . . .
C5 Fe1 C4 C3 119.67(16) no . . .
C5 Fe1 C4 C5 0.00(10) no . . .
C4 Fe1 C7 C6 -166.95(13) no . . .
C4 Fe1 C7 C8 -47.3(2) no . . .
C7 Fe1 C4 C3 -54.96(19) no . . .
C7 Fe1 C4 C5 -174.62(13) no . . .
C4 Fe1 C8 C7 153.00(8) no . . .
C4 Fe1 C8 C9 -88.65(9) no . . .
C4 Fe1 C8 C15 31.48(17) no . . .
C8 Fe1 C4 C3 -86.05(10) no . . .
C8 Fe1 C4 C5 154.28(9) no . . .
C4 Fe1 C9 C8 105.18(8) no . . .
C4 Fe1 C9 C10 -135.63(8) no . . .
C9 Fe1 C4 C3 -128.96(8) no . . .
C9 Fe1 C4 C5 111.37(9) no . . .
C4 Fe1 C10 C6 -178.08(7) no . . .
C4 Fe1 C10 C9 62.27(12) no . . .
C10 Fe1 C4 C3 -165.74(7) no . . .
C10 Fe1 C4 C5 74.59(12) no . . .
C5 Fe1 C6 C7 -173.28(9) no . . .
C5 Fe1 C6 C10 66.97(14) no . . .
C6 Fe1 C5 C1 74.30(14) no . . .
C6 Fe1 C5 C4 -167.64(10) no . . .
C6 Fe1 C5 B1 -48.58(17) no . . .
C5 Fe1 C8 C7 -176.47(11) no . . .
C5 Fe1 C8 C9 -58.12(15) no . . .
C5 Fe1 C8 C15 62.0(3) no . . .
C8 Fe1 C5 C1 -163.89(11) no . . .
C8 Fe1 C5 C4 -45.83(18) no . . .
C8 Fe1 C5 B1 73.23(16) no . . .
C5 Fe1 C9 C8 148.02(7) no . . .
C5 Fe1 C9 C10 -92.79(9) no . . .
C9 Fe1 C5 C1 157.97(7) no . . .
C9 Fe1 C5 C4 -83.97(10) no . . .
C9 Fe1 C5 B1 35.09(12) no . . .
C5 Fe1 C10 C6 -135.21(7) no . . .
C5 Fe1 C10 C9 105.14(8) no . . .
C10 Fe1 C5 C1 113.75(9) no . . .
C10 Fe1 C5 C4 -128.19(9) no . . .
C10 Fe1 C5 B1 -9.13(13) no . . .
C6 Fe1 C7 C6 -0.00(11) no . . .
C6 Fe1 C7 C8 119.70(18) no . . .
C7 Fe1 C6 C7 -0.00(11) no . . .
C7 Fe1 C6 C10 -119.76(16) no . . .
C6 Fe1 C8 C7 -37.29(9) no . . .
C6 Fe1 C8 C9 81.06(9) no . . .
C6 Fe1 C8 C15 -158.80(17) no . . .
C8 Fe1 C6 C7 37.70(9) no . . .
C8 Fe1 C6 C10 -82.06(9) no . . .
C6 Fe1 C9 C8 -82.00(9) no . . .
C6 Fe1 C9 C10 37.18(8) no . . .
C9 Fe1 C6 C7 82.08(9) no . . .
C9 Fe1 C6 C10 -37.68(7) no . . .
C6 Fe1 C10 C6 0.00(8) no . . .
C6 Fe1 C10 C9 -119.65(13) no . . .
C10 Fe1 C6 C7 119.76(14) no . . .
C10 Fe1 C6 C10 0.00(8) no . . .
C7 Fe1 C8 C7 0.00(10) no . . .
C7 Fe1 C8 C9 118.35(14) no . . .
C7 Fe1 C8 C15 -121.5(2) no . . .
C8 Fe1 C7 C6 -119.70(17) no . . .
C8 Fe1 C7 C8 0.00(9) no . . .
C7 Fe1 C9 C8 -38.30(7) no . . .
C7 Fe1 C9 C10 80.89(9) no . . .
C9 Fe1 C7 C6 -81.25(10) no . . .
C9 Fe1 C7 C8 38.45(8) no . . .
C7 Fe1 C10 C6 37.43(8) no . . .
C7 Fe1 C10 C9 -82.23(9) no . . .
C10 Fe1 C7 C6 -37.20(9) no . . .
C10 Fe1 C7 C8 82.50(10) no . . .
C8 Fe1 C9 C8 0.00(7) no . . .
C8 Fe1 C9 C10 119.19(13) no . . .
C9 Fe1 C8 C7 -118.35(13) no . . .
C9 Fe1 C8 C9 0.00(8) no . . .
C9 Fe1 C8 C15 120.13(18) no . . .
C8 Fe1 C10 C6 81.63(8) no . . .
C8 Fe1 C10 C9 -38.02(8) no . . .
C10 Fe1 C8 C7 -80.63(9) no . . .
C10 Fe1 C8 C9 37.72(8) no . . .
C10 Fe1 C8 C15 157.85(16) no . . .
C9 Fe1 C10 C6 119.65(14) no . . .
C9 Fe1 C10 C9 0.00(9) no . . .
C10 Fe1 C9 C8 -119.19(14) no . . .
C10 Fe1 C9 C10 -0.00(9) no . . .
C11 Fe2 C12 C11 0.00(8) no . . .
C11 Fe2 C12 C13 -119.26(13) no . . .
C12 Fe2 C11 C12 0.00(9) no . . .
C12 Fe2 C11 C15 119.64(14) no . . .
C11 Fe2 C13 C12 37.70(7) no . . .
C11 Fe2 C13 C14 -82.03(9) no . . .
C13 Fe2 C11 C12 -37.59(7) no . . .
C13 Fe2 C11 C15 82.05(8) no . . .
C11 Fe2 C14 C13 81.13(10) no . . .
C11 Fe2 C14 C15 -38.32(8) no . . .
C14 Fe2 C11 C12 -81.48(8) no . . .
C14 Fe2 C11 C15 38.16(7) no . . .
C11 Fe2 C15 C8 -120.33(18) no . . .
C11 Fe2 C15 C11 0.00(8) no . . .
C11 Fe2 C15 C14 118.51(13) no . . .
C15 Fe2 C11 C12 -119.64(13) no . . .
C15 Fe2 C11 C15 0.00(7) no . . .
C11 Fe2 C17 C16 -173.49(10) no . . .
C11 Fe2 C17 C18 -53.84(15) no . . .
C17 Fe2 C11 C12 -172.12(10) no . . .
C17 Fe2 C11 C15 -52.48(16) no . . .
C11 Fe2 C18 C17 150.26(7) no . . .
C11 Fe2 C18 C19 -92.04(8) no . . .
C11 Fe2 C18 B2 27.15(14) no . . .
C18 Fe2 C11 C12 152.32(7) no . . .
C18 Fe2 C11 C15 -88.04(8) no . . .
C11 Fe2 C19 C18 104.73(9) no . . .
C11 Fe2 C19 C20 -135.13(8) no . . .
C19 Fe2 C11 C12 108.34(8) no . . .
C19 Fe2 C11 C15 -132.02(7) no . . .
C11 Fe2 C20 C16 -174.68(7) no . . .
C11 Fe2 C20 C19 65.80(12) no . . .
C20 Fe2 C11 C12 69.66(12) no . . .
C20 Fe2 C11 C15 -170.70(7) no . . .
C12 Fe2 C13 C12 0.00(8) no . . .
C12 Fe2 C13 C14 -119.73(14) no . . .
C13 Fe2 C12 C11 119.26(13) no . . .
C13 Fe2 C12 C13 0.00(8) no . . .
C12 Fe2 C14 C13 37.33(9) no . . .
C12 Fe2 C14 C15 -82.12(10) no . . .
C14 Fe2 C12 C11 81.79(9) no . . .
C14 Fe2 C12 C13 -37.47(7) no . . .
C12 Fe2 C15 C8 -157.69(17) no . . .
C12 Fe2 C15 C11 -37.36(8) no . . .
C12 Fe2 C15 C14 81.14(9) no . . .
C15 Fe2 C12 C11 37.75(8) no . . .
C15 Fe2 C12 C13 -81.52(8) no . . .
C12 Fe2 C16 C17 -172.00(9) no . . .
C12 Fe2 C16 C20 68.46(13) no . . .
C16 Fe2 C12 C11 -173.03(9) no . . .
C16 Fe2 C12 C13 67.70(12) no . . .
C12 Fe2 C18 C17 -176.51(10) no . . .
C12 Fe2 C18 C19 -58.81(14) no . . .
C12 Fe2 C18 B2 60.38(17) no . . .
C18 Fe2 C12 C11 -50.35(15) no . . .
C18 Fe2 C12 C13 -169.61(8) no . . .
C12 Fe2 C19 C18 148.26(8) no . . .
C12 Fe2 C19 C20 -91.61(10) no . . .
C19 Fe2 C12 C11 -89.12(9) no . . .
C19 Fe2 C12 C13 151.62(7) no . . .
C12 Fe2 C20 C16 -133.95(8) no . . .
C12 Fe2 C20 C19 106.53(9) no . . .
C20 Fe2 C12 C11 -132.89(8) no . . .
C20 Fe2 C12 C13 107.84(9) no . . .
C13 Fe2 C14 C13 0.00(10) no . . .
C13 Fe2 C14 C15 -119.45(18) no . . .
C14 Fe2 C13 C12 119.73(16) no . . .
C14 Fe2 C13 C14 -0.00(10) no . . .
C13 Fe2 C15 C8 158.70(17) no . . .
C13 Fe2 C15 C11 -80.97(9) no . . .
C13 Fe2 C15 C14 37.54(9) no . . .
C15 Fe2 C13 C12 82.00(9) no . . .
C15 Fe2 C13 C14 -37.73(9) no . . .
C13 Fe2 C16 C17 -132.17(8) no . . .
C13 Fe2 C16 C20 108.29(9) no . . .
C16 Fe2 C13 C12 -134.42(8) no . . .
C16 Fe2 C13 C14 105.85(9) no . . .
C13 Fe2 C17 C16 69.98(11) no . . .
C13 Fe2 C17 C18 -170.37(7) no . . .
C17 Fe2 C13 C12 -175.08(6) no . . .
C17 Fe2 C13 C14 65.19(12) no . . .
C13 Fe2 C19 C18 -176.09(13) no . . .
C13 Fe2 C19 C20 -56.0(2) no . . .
C19 Fe2 C13 C12 -53.64(19) no . . .
C19 Fe2 C13 C14 -173.37(13) no . . .
C13 Fe2 C20 C16 -90.00(10) no . . .
C13 Fe2 C20 C19 150.48(9) no . . .
C20 Fe2 C13 C12 -90.69(10) no . . .
C20 Fe2 C13 C14 149.58(9) no . . .
C14 Fe2 C15 C8 121.2(2) no . . .
C14 Fe2 C15 C11 -118.51(14) no . . .
C14 Fe2 C15 C14 0.00(10) no . . .
C15 Fe2 C14 C13 119.45(17) no . . .
C15 Fe2 C14 C15 0.00(9) no . . .
C14 Fe2 C16 C17 -88.21(10) no . . .
C14 Fe2 C16 C20 152.25(8) no . . .
C16 Fe2 C14 C13 -91.95(11) no . . .
C16 Fe2 C14 C15 148.60(8) no . . .
C14 Fe2 C17 C16 108.42(8) no . . .
C14 Fe2 C17 C18 -131.93(7) no . . .
C17 Fe2 C14 C13 -135.08(8) no . . .
C17 Fe2 C14 C15 105.47(9) no . . .
C14 Fe2 C18 C17 68.73(12) no . . .
C14 Fe2 C18 C19 -173.57(9) no . . .
C14 Fe2 C18 B2 -54.38(18) no . . .
C18 Fe2 C14 C13 -175.28(8) no . . .
C18 Fe2 C14 C15 65.27(14) no . . .
C14 Fe2 C20 C16 -51.88(18) no . . .
C14 Fe2 C20 C19 -171.40(13) no . . .
C20 Fe2 C14 C13 -57.6(2) no . . .
C20 Fe2 C14 C15 -177.00(12) no . . .
C15 Fe2 C16 C17 -50.61(16) no . . .
C15 Fe2 C16 C20 -170.16(9) no . . .
C16 Fe2 C15 C8 63.8(2) no . . .
C16 Fe2 C15 C11 -175.83(10) no . . .
C16 Fe2 C15 C14 -57.33(16) no . . .
C15 Fe2 C17 C16 151.89(7) no . . .
C15 Fe2 C17 C18 -88.46(8) no . . .
C17 Fe2 C15 C8 30.58(17) no . . .
C17 Fe2 C15 C11 150.91(7) no . . .
C17 Fe2 C15 C14 -90.59(9) no . . .
C15 Fe2 C18 C17 107.05(8) no . . .
C15 Fe2 C18 C19 -135.25(8) no . . .
C15 Fe2 C18 B2 -16.06(14) no . . .
C18 Fe2 C15 C8 -12.82(16) no . . .
C18 Fe2 C15 C11 107.51(8) no . . .
C18 Fe2 C15 C14 -133.98(8) no . . .
C15 Fe2 C19 C18 64.15(14) no . . .
C15 Fe2 C19 C20 -175.72(8) no . . .
C19 Fe2 C15 C8 -50.89(19) no . . .
C19 Fe2 C15 C11 69.44(12) no . . .
C19 Fe2 C15 C14 -172.05(9) no . . .
C16 Fe2 C17 C16 0.00(9) no . . .
C16 Fe2 C17 C18 119.65(13) no . . .
C17 Fe2 C16 C17 -0.00(8) no . . .
C17 Fe2 C16 C20 -119.54(14) no . . .
C16 Fe2 C18 C17 -37.30(7) no . . .
C16 Fe2 C18 C19 80.40(9) no . . .
C16 Fe2 C18 B2 -160.41(14) no . . .
C18 Fe2 C16 C17 37.85(7) no . . .
C18 Fe2 C16 C20 -81.69(9) no . . .
C16 Fe2 C19 C18 -82.67(10) no . . .
C16 Fe2 C19 C20 37.47(8) no . . .
C19 Fe2 C16 C17 82.13(9) no . . .
C19 Fe2 C16 C20 -37.41(7) no . . .
C16 Fe2 C20 C16 0.00(9) no . . .
C16 Fe2 C20 C19 -119.52(14) no . . .
C20 Fe2 C16 C17 119.54(14) no . . .
C20 Fe2 C16 C20 0.00(8) no . . .
C17 Fe2 C18 C17 0.00(7) no . . .
C17 Fe2 C18 C19 117.70(11) no . . .
C17 Fe2 C18 B2 -123.11(16) no . . .
C18 Fe2 C17 C16 -119.65(12) no . . .
C18 Fe2 C17 C18 -0.00(7) no . . .
C17 Fe2 C19 C18 -38.83(8) no . . .
C17 Fe2 C19 C20 81.31(9) no . . .
C19 Fe2 C17 C16 -80.96(8) no . . .
C19 Fe2 C17 C18 38.68(7) no . . .
C17 Fe2 C20 C16 37.54(7) no . . .
C17 Fe2 C20 C19 -81.98(9) no . . .
C20 Fe2 C17 C16 -37.40(8) no . . .
C20 Fe2 C17 C18 82.25(8) no . . .
C18 Fe2 C19 C18 -0.00(9) no . . .
C18 Fe2 C19 C20 120.13(16) no . . .
C19 Fe2 C18 C17 -117.70(13) no . . .
C19 Fe2 C18 C19 -0.00(10) no . . .
C19 Fe2 C18 B2 119.19(19) no . . .
C18 Fe2 C20 C16 81.98(9) no . . .
C18 Fe2 C20 C19 -37.54(8) no . . .
C20 Fe2 C18 C17 -80.78(9) no . . .
C20 Fe2 C18 C19 36.92(8) no . . .
C20 Fe2 C18 B2 156.11(15) no . . .
C19 Fe2 C20 C16 119.52(15) no . . .
C19 Fe2 C20 C19 0.00(10) no . . .
C20 Fe2 C19 C18 -120.13(16) no . . .
C20 Fe2 C19 C20 0.00(10) no . . .
C21 Fe3 C22 C21 -0.00(8) no . . .
C21 Fe3 C22 C23 119.25(13) no . . .
C22 Fe3 C21 C22 -0.00(8) no . . .
C22 Fe3 C21 C25 -119.87(14) no . . .
C21 Fe3 C23 C22 -37.89(7) no . . .
C21 Fe3 C23 C24 81.77(8) no . . .
C23 Fe3 C21 C22 37.52(8) no . . .
C23 Fe3 C21 C25 -82.35(9) no . . .
C21 Fe3 C24 C23 -81.52(9) no . . .
C21 Fe3 C24 C25 38.72(9) no . . .
C24 Fe3 C21 C22 81.18(10) no . . .
C24 Fe3 C21 C25 -38.69(9) no . . .
C21 Fe3 C25 C21 -0.00(10) no . . .
C21 Fe3 C25 C24 -117.77(16) no . . .
C21 Fe3 C25 B3 123.08(17) no . . .
C25 Fe3 C21 C22 119.87(14) no . . .
C25 Fe3 C21 C25 -0.00(9) no . . .
C21 Fe3 C26 C27 -167.6(3) no . . .
C21 Fe3 C26 C30 -48.0(6) no . . .
C26 Fe3 C21 C22 -40.9(4) no . . .
C26 Fe3 C21 C25 -160.8(4) no . . .
C21 Fe3 C28 C27 -162.55(7) no . . .
C21 Fe3 C28 C28 -42.66(15) no . . 7_556
C21 Fe3 C28 C29 77.88(10) no . . .
C28 Fe3 C21 C22 -160.34(7) no . . .
C28 Fe3 C21 C25 79.79(10) no . . .
C21 Fe3 C29 C28 -121.93(9) no . . .
C21 Fe3 C29 C30 118.50(9) no . . .
C29 Fe3 C21 C22 -118.21(10) no . . .
C29 Fe3 C21 C25 121.92(11) no . . .
C21 Fe3 C30 C26 160.13(12) no . . .
C21 Fe3 C30 C29 -80.7(2) no . . .
C30 Fe3 C21 C22 -75.6(2) no . . .
C30 Fe3 C21 C25 164.51(19) no . . .
C22 Fe3 C23 C22 -0.00(9) no . . .
C22 Fe3 C23 C24 119.66(13) no . . .
C23 Fe3 C22 C21 -119.25(13) no . . .
C23 Fe3 C22 C23 0.00(9) no . . .
C22 Fe3 C24 C23 -37.40(8) no . . .
C22 Fe3 C24 C25 82.85(10) no . . .
C24 Fe3 C22 C21 -81.85(9) no . . .
C24 Fe3 C22 C23 37.39(8) no . . .
C22 Fe3 C25 C21 37.38(8) no . . .
C22 Fe3 C25 C24 -80.39(10) no . . .
C22 Fe3 C25 B3 160.46(12) no . . .
C25 Fe3 C22 C21 -37.61(7) no . . .
C25 Fe3 C22 C23 81.64(8) no . . .
C22 Fe3 C26 C27 162.63(11) no . . .
C22 Fe3 C26 C30 -77.8(3) no . . .
C26 Fe3 C22 C21 162.96(13) no . . .
C26 Fe3 C22 C23 -77.79(15) no . . .
C22 Fe3 C27 C26 -42.1(3) no . . .
C22 Fe3 C27 C28 -160.39(17) no . . .
C27 Fe3 C22 C21 -166.22(19) no . . .
C27 Fe3 C22 C23 -47.0(3) no . . .
C22 Fe3 C28 C27 158.33(18) no . . .
C22 Fe3 C28 C28 -81.8(3) no . . 7_556
C22 Fe3 C28 C29 38.8(3) no . . .
C28 Fe3 C22 C21 52.4(3) no . . .
C28 Fe3 C22 C23 171.66(17) no . . .
C22 Fe3 C29 C28 -165.00(8) no . . .
C22 Fe3 C29 C30 75.42(12) no . . .
C29 Fe3 C22 C21 81.22(11) no . . .
C29 Fe3 C22 C23 -159.53(9) no . . .
C22 Fe3 C30 C26 118.96(18) no . . .
C22 Fe3 C30 C29 -121.92(14) no . . .
C30 Fe3 C22 C21 121.97(14) no . . .
C30 Fe3 C22 C23 -118.79(14) no . . .
C23 Fe3 C24 C23 -0.00(8) no . . .
C23 Fe3 C24 C25 120.24(14) no . . .
C24 Fe3 C23 C22 -119.66(13) no . . .
C24 Fe3 C23 C24 0.00(8) no . . .
C23 Fe3 C25 C21 80.86(9) no . . .
C23 Fe3 C25 C24 -36.92(8) no . . .
C23 Fe3 C25 B3 -156.07(12) no . . .
C25 Fe3 C23 C22 -82.19(8) no . . .
C25 Fe3 C23 C24 37.47(7) no . . .
C23 Fe3 C26 C27 121.45(15) no . . .
C23 Fe3 C26 C30 -118.99(18) no . . .
C26 Fe3 C23 C22 119.02(12) no . . .
C26 Fe3 C23 C24 -121.32(12) no . . .
C23 Fe3 C27 C26 -76.18(12) no . . .
C23 Fe3 C27 C28 165.52(8) no . . .
C27 Fe3 C23 C22 160.64(10) no . . .
C27 Fe3 C23 C24 -79.70(11) no . . .
C23 Fe3 C28 C27 -37.3(3) no . . .
C23 Fe3 C28 C28 82.6(3) no . . 7_556
C23 Fe3 C28 C29 -156.86(18) no . . .
C28 Fe3 C23 C22 -171.67(17) no . . .
C28 Fe3 C23 C24 -52.0(3) no . . .
C23 Fe3 C29 C28 159.38(16) no . . .
C23 Fe3 C29 C30 39.8(3) no . . .
C29 Fe3 C23 C22 49.3(3) no . . .
C29 Fe3 C23 C24 168.92(18) no . . .
C23 Fe3 C30 C26 77.7(2) no . . .
C23 Fe3 C30 C29 -163.18(10) no . . .
C30 Fe3 C23 C22 78.08(14) no . . .
C30 Fe3 C23 C24 -162.27(12) no . . .
C24 Fe3 C25 C21 117.77(16) no . . .
C24 Fe3 C25 C24 0.00(10) no . . .
C24 Fe3 C25 B3 -119.15(16) no . . .
C25 Fe3 C24 C23 -120.24(14) no . . .
C25 Fe3 C24 C25 0.00(9) no . . .
C24 Fe3 C26 C27 80.7(3) no . . .
C24 Fe3 C26 C30 -159.77(13) no . . .
C26 Fe3 C24 C23 75.83(18) no . . .
C26 Fe3 C24 C25 -163.92(17) no . . .
C24 Fe3 C27 C26 -118.33(10) no . . .
C24 Fe3 C27 C28 123.37(10) no . . .
C27 Fe3 C24 C23 118.94(10) no . . .
C27 Fe3 C24 C25 -120.82(11) no . . .
C24 Fe3 C28 C27 -75.93(10) no . . .
C24 Fe3 C28 C28 43.95(15) no . . 7_556
C24 Fe3 C28 C29 164.50(7) no . . .
C28 Fe3 C24 C23 160.36(7) no . . .
C28 Fe3 C24 C25 -79.39(10) no . . .
C24 Fe3 C30 C26 47.8(5) no . . .
C24 Fe3 C30 C29 166.9(3) no . . .
C30 Fe3 C24 C23 41.5(4) no . . .
C30 Fe3 C24 C25 161.8(3) no . . .
C25 Fe3 C26 C27 49.9(6) no . . .
C25 Fe3 C26 C30 169.5(3) no . . .
C26 Fe3 C25 C21 159.1(5) no . . .
C26 Fe3 C25 C24 41.3(5) no . . .
C26 Fe3 C25 B3 -77.8(5) no . . .
C25 Fe3 C27 C26 -160.94(8) no . . .
C25 Fe3 C27 C28 80.76(12) no . . .
C27 Fe3 C25 C21 -163.70(10) no . . .
C27 Fe3 C25 C24 78.53(13) no . . .
C27 Fe3 C25 B3 -40.62(15) no . . .
C25 Fe3 C28 C27 -119.19(7) no . . .
C25 Fe3 C28 C28 0.70(14) no . . 7_556
C25 Fe3 C28 C29 121.24(7) no . . .
C28 Fe3 C25 C21 -120.89(8) no . . .
C28 Fe3 C25 C24 121.34(8) no . . .
C28 Fe3 C25 B3 2.19(12) no . . .
C25 Fe3 C29 C28 -79.08(11) no . . .
C25 Fe3 C29 C30 161.34(8) no . . .
C29 Fe3 C25 C21 -78.30(13) no . . .
C29 Fe3 C25 C24 163.93(10) no . . .
C29 Fe3 C25 B3 44.78(15) no . . .
C25 Fe3 C30 C26 -169.1(3) no . . .
C25 Fe3 C30 C29 -50.0(6) no . . .
C30 Fe3 C25 C21 -41.0(5) no . . .
C30 Fe3 C25 C24 -158.8(5) no . . .
C30 Fe3 C25 B3 82.0(5) no . . .
C26 Fe3 C27 C26 0.00(19) no . . .
C26 Fe3 C27 C28 -118.3(3) no . . .
C27 Fe3 C26 C27 0.00(11) no . . .
C27 Fe3 C26 C30 119.6(4) no . . .
C26 Fe3 C28 C27 38.64(12) no . . .
C26 Fe3 C28 C28 158.53(17) no . . 7_556
C26 Fe3 C28 C29 -80.92(12) no . . .
C28 Fe3 C26 C27 -37.96(13) no . . .
C28 Fe3 C26 C30 81.60(19) no . . .
C26 Fe3 C29 C28 82.03(15) no . . .
C26 Fe3 C29 C30 -37.54(15) no . . .
C29 Fe3 C26 C27 -81.80(19) no . . .
C29 Fe3 C26 C30 37.76(16) no . . .
C26 Fe3 C30 C26 0.0(3) no . . .
C26 Fe3 C30 C29 119.1(4) no . . .
C30 Fe3 C26 C27 -119.6(4) no . . .
C30 Fe3 C26 C30 0.0(3) no . . .
C27 Fe3 C28 C27 0.00(11) no . . .
C27 Fe3 C28 C28 119.89(18) no . . 7_556
C27 Fe3 C28 C29 -119.56(15) no . . .
C28 Fe3 C27 C26 118.30(15) no . . .
C28 Fe3 C27 C28 -0.00(8) no . . .
C27 Fe3 C29 C28 37.43(10) no . . .
C27 Fe3 C29 C30 -82.14(12) no . . .
C29 Fe3 C27 C26 80.82(12) no . . .
C29 Fe3 C27 C28 -37.48(10) no . . .
C27 Fe3 C30 C26 -37.99(16) no . . .
C27 Fe3 C30 C29 81.14(17) no . . .
C30 Fe3 C27 C26 37.13(17) no . . .
C30 Fe3 C27 C28 -81.17(18) no . . .
C28 Fe3 C29 C28 0.00(8) no . . .
C28 Fe3 C29 C30 -119.57(15) no . . .
C29 Fe3 C28 C27 119.56(15) no . . .
C29 Fe3 C28 C28 -120.55(18) no . . 7_556
C29 Fe3 C28 C29 -0.00(11) no . . .
C28 Fe3 C30 C26 -81.65(18) no . . .
C28 Fe3 C30 C29 37.47(12) no . . .
C30 Fe3 C28 C27 82.12(13) no . . .
C30 Fe3 C28 C28 -157.99(17) no . . 7_556
C30 Fe3 C28 C29 -37.44(12) no . . .
C29 Fe3 C30 C26 -119.1(3) no . . .
C29 Fe3 C30 C29 -0.00(11) no . . .
C30 Fe3 C29 C28 119.6(2) no . . .
C30 Fe3 C29 C30 -0.00(17) no . . .
C31 O7 C34 C33 -34.6(3) no . . .
C34 O7 C31 C32 33.7(3) no . . .
Fe1 C1 C2 Fe1 0.0 no . . .
Fe1 C1 C2 C3 58.39(13) no . . .
Fe1 C1 C5 Fe1 0.0 no . . .
Fe1 C1 C5 C4 -58.71(10) no . . .
Fe1 C1 C5 B1 112.50(18) no . . .
C2 C1 C5 Fe1 58.92(15) no . . .
C2 C1 C5 C4 0.2(3) no . . .
C2 C1 C5 B1 171.42(17) no . . .
C5 C1 C2 Fe1 -58.62(15) no . . .
C5 C1 C2 C3 -0.2(3) no . . .
Fe1 C2 C3 Fe1 -0.0 no . . .
Fe1 C2 C3 C4 59.02(13) no . . .
C1 C2 C3 Fe1 -58.85(16) no . . .
C1 C2 C3 C4 0.2(3) no . . .
Fe1 C3 C4 Fe1 -0.0 no . . .
Fe1 C3 C4 C5 59.76(12) no . . .
C2 C3 C4 Fe1 -59.80(16) no . . .
C2 C3 C4 C5 -0.0(3) no . . .
Fe1 C4 C5 Fe1 0.0 no . . .
Fe1 C4 C5 C1 59.48(11) no . . .
Fe1 C4 C5 B1 -112.06(17) no . . .
C3 C4 C5 Fe1 -59.58(15) no . . .
C3 C4 C5 C1 -0.1(3) no . . .
C3 C4 C5 B1 -171.63(16) no . . .
Fe1 C5 B1 O1 -80.89(18) no . . .
Fe1 C5 B1 O2 99.6(2) no . . .
C1 C5 B1 O1 -167.25(18) no . . .
C1 C5 B1 O2 13.3(4) no . . .
C4 C5 B1 O1 2.4(3) no . . .
C4 C5 B1 O2 -177.07(18) no . . .
Fe1 C6 C7 Fe1 -0.0 no . . .
Fe1 C6 C7 C8 -58.68(12) no . . .
Fe1 C6 C10 Fe1 0.0 no . . .
Fe1 C6 C10 C9 58.65(12) no . . .
C7 C6 C10 Fe1 -58.72(16) no . . .
C7 C6 C10 C9 -0.1(3) no . . .
C10 C6 C7 Fe1 58.90(16) no . . .
C10 C6 C7 C8 0.2(3) no . . .
Fe1 C7 C8 Fe1 -0.0 no . . .
Fe1 C7 C8 C9 -59.67(11) no . . .
Fe1 C7 C8 C15 116.12(19) no . . .
C6 C7 C8 Fe1 59.38(16) no . . .
C6 C7 C8 C9 -0.3(3) no . . .
C6 C7 C8 C15 175.49(17) no . . .
Fe1 C8 C9 Fe1 -0.0 no . . .
Fe1 C8 C9 C10 -59.74(12) no . . .
Fe1 C8 C15 Fe2 -172.63(10) no . . .
Fe1 C8 C15 C11 97.86(19) no . . .
Fe1 C8 C15 C14 -82.4(3) no . . .
C7 C8 C9 Fe1 59.99(15) no . . .
C7 C8 C9 C10 0.2(3) no . . .
C7 C8 C15 Fe2 99.2(3) no . . .
C7 C8 C15 C11 9.7(4) no . . .
C7 C8 C15 C14 -170.52(18) no . . .
C9 C8 C15 Fe2 -85.7(3) no . . .
C9 C8 C15 C11 -175.25(18) no . . .
C9 C8 C15 C14 4.5(4) no . . .
C15 C8 C9 Fe1 -115.9(2) no . . .
C15 C8 C9 C10 -175.59(17) no . . .
Fe1 C9 C10 Fe1 -0.0 no . . .
Fe1 C9 C10 C6 -59.35(13) no . . .
C8 C9 C10 Fe1 59.24(15) no . . .
C8 C9 C10 C6 -0.1(3) no . . .
Fe2 C11 C12 Fe2 -0.0 no . . .
Fe2 C11 C12 C13 59.27(13) no . . .
Fe2 C11 C15 Fe2 0.0 no . . .
Fe2 C11 C15 C8 120.55(19) no . . .
Fe2 C11 C15 C14 -59.26(11) no . . .
C12 C11 C15 Fe2 59.54(16) no . . .
C12 C11 C15 C8 -179.90(18) no . . .
C12 C11 C15 C14 0.3(3) no . . .
C15 C11 C12 Fe2 -59.41(16) no . . .
C15 C11 C12 C13 -0.1(3) no . . .
Fe2 C12 C13 Fe2 0.0 no . . .
Fe2 C12 C13 C14 58.94(13) no . . .
C11 C12 C13 Fe2 -59.02(16) no . . .
C11 C12 C13 C14 -0.1(3) no . . .
Fe2 C13 C14 Fe2 0.0 no . . .
Fe2 C13 C14 C15 59.39(12) no . . .
C12 C13 C14 Fe2 -59.13(16) no . . .
C12 C13 C14 C15 0.3(3) no . . .
Fe2 C14 C15 Fe2 0.0 no . . .
Fe2 C14 C15 C8 -120.70(19) no . . .
Fe2 C14 C15 C11 59.11(11) no . . .
C13 C14 C15 Fe2 -59.44(16) no . . .
C13 C14 C15 C8 179.86(18) no . . .
C13 C14 C15 C11 -0.3(3) no . . .
Fe2 C16 C17 Fe2 -0.0 no . . .
Fe2 C16 C17 C18 -59.37(12) no . . .
Fe2 C16 C20 Fe2 0.0 no . . .
Fe2 C16 C20 C19 58.71(13) no . . .
C17 C16 C20 Fe2 -58.83(16) no . . .
C17 C16 C20 C19 -0.1(3) no . . .
C20 C16 C17 Fe2 59.33(17) no . . .
C20 C16 C17 C18 -0.0(3) no . . .
Fe2 C17 C18 Fe2 0.0 no . . .
Fe2 C17 C18 C19 -59.48(11) no . . .
Fe2 C17 C18 B2 114.04(18) no . . .
C16 C17 C18 Fe2 59.66(16) no . . .
C16 C17 C18 C19 0.2(3) no . . .
C16 C17 C18 B2 173.71(18) no . . .
Fe2 C18 C19 Fe2 -0.0 no . . .
Fe2 C18 C19 C20 -59.66(12) no . . .
Fe2 C18 B2 O3 -79.47(19) no . . .
Fe2 C18 B2 O4 103.3(2) no . . .
C17 C18 C19 Fe2 59.40(14) no . . .
C17 C18 C19 C20 -0.3(3) no . . .
C17 C18 B2 O3 -166.53(19) no . . .
C17 C18 B2 O4 16.2(4) no . . .
C19 C18 B2 O3 5.9(3) no . . .
C19 C18 B2 O4 -171.40(18) no . . .
B2 C18 C19 Fe2 -114.4(2) no . . .
B2 C18 C19 C20 -174.06(17) no . . .
Fe2 C19 C20 Fe2 -0.0 no . . .
Fe2 C19 C20 C16 -58.98(13) no . . .
C18 C19 C20 Fe2 59.23(15) no . . .
C18 C19 C20 C16 0.2(3) no . . .
Fe3 C21 C22 Fe3 -0.0 no . . .
Fe3 C21 C22 C23 -59.58(12) no . . .
Fe3 C21 C25 Fe3 -0.0 no . . .
Fe3 C21 C25 C24 59.16(10) no . . .
Fe3 C21 C25 B3 -117.17(18) no . . .
C22 C21 C25 Fe3 -59.26(14) no . . .
C22 C21 C25 C24 -0.1(2) no . . .
C22 C21 C25 B3 -176.44(16) no . . .
C25 C21 C22 Fe3 59.51(14) no . . .
C25 C21 C22 C23 -0.1(3) no . . .
Fe3 C22 C23 Fe3 0.0 no . . .
Fe3 C22 C23 C24 -58.92(13) no . . .
C21 C22 C23 Fe3 59.14(15) no . . .
C21 C22 C23 C24 0.2(3) no . . .
Fe3 C23 C24 Fe3 -0.0 no . . .
Fe3 C23 C24 C25 -59.21(12) no . . .
C22 C23 C24 Fe3 58.92(16) no . . .
C22 C23 C24 C25 -0.3(3) no . . .
Fe3 C24 C25 Fe3 0.0 no . . .
Fe3 C24 C25 C21 -59.01(10) no . . .
Fe3 C24 C25 B3 117.49(17) no . . .
C23 C24 C25 Fe3 59.25(15) no . . .
C23 C24 C25 C21 0.2(3) no . . .
C23 C24 C25 B3 176.73(16) no . . .
Fe3 C25 B3 O5 -86.47(18) no . . .
Fe3 C25 B3 O6 95.62(17) no . . .
C21 C25 B3 O5 2.3(3) no . . .
C21 C25 B3 O6 -175.62(17) no . . .
C24 C25 B3 O5 -173.39(17) no . . .
C24 C25 B3 O6 8.7(3) no . . .
Fe3 C26 C27 Fe3 0.0 no . . .
Fe3 C26 C27 C28 60.65(17) no . . .
Fe3 C26 C30 Fe3 0.000(10) no . . .
Fe3 C26 C30 C29 -59.9(2) no . . .
C27 C26 C30 Fe3 59.5(3) no . . .
C27 C26 C30 C29 -0.4(4) no . . .
C30 C26 C27 Fe3 -59.8(3) no . . .
C30 C26 C27 C28 0.9(4) no . . .
Fe3 C27 C28 Fe3 0.0 no . . .
Fe3 C27 C28 C28 -121.27(19) no . . 7_556
Fe3 C27 C28 C29 58.46(12) no . . .
C26 C27 C28 Fe3 -59.4(3) no . . .
C26 C27 C28 C28 179.3(3) no . . 7_556
C26 C27 C28 C29 -1.0(3) no . . .
Fe3 C28 C28 C27 90.6(2) no . 7_556 7_556
Fe3 C28 C28 C29 -89.7(2) no . 7_556 7_556
Fe3 C28 C29 Fe3 -0.0 no . . .
Fe3 C28 C29 C30 58.90(16) no . . .
C27 C28 C28 Fe3 -90.6(3) no . 7_556 7_556
C27 C28 C28 C29 -0.3(4) no . 7_556 7_556
C27 C28 C29 Fe3 -58.17(17) no . . .
C27 C28 C29 C30 0.7(3) no . . .
C28 C28 C29 Fe3 121.6(2) no 7_556 . .
C28 C28 C29 C30 -179.54(18) no 7_556 . .
C29 C28 C28 Fe3 89.7(3) no . 7_556 7_556
C29 C28 C28 C27 0.3(4) no . 7_556 7_556
Fe3 C29 C30 Fe3 -0.0 no . . .
Fe3 C29 C30 C26 59.4(2) no . . .
C28 C29 C30 Fe3 -59.60(19) no . . .
C28 C29 C30 C26 -0.2(4) no . . .
O7 C31 C32 C33 -18.2(3) no . . .
C31 C32 C33 C34 -2.9(3) no . . .
C32 C33 C34 O7 22.5(4) no . . .
