#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/36/7003617.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_7003617
loop_
_publ_author_name
'Gass, Ian A.'
'Milios, Constantinos J.'
'Collins, Anna'
'White, Fraser J.'
'Budd, Laura'
'Parsons, Simon'
'Murrie, Mark'
'Perlepes, Spyros P.'
'Brechin, Euan K.'
_publ_section_title
;
 Polymetallic clusters of iron(iii) with derivatised salicylaldoximes
;
_journal_issue                   15
_journal_name_full               'Dalton Transactions'
_journal_page_first              2043
_journal_page_last               2053
_journal_paper_doi               10.1039/b717534e
_journal_year                    2008
_chemical_compound_source        'Ian Gass IAG779b '
_chemical_formula_moiety         '[Fe8O3(Me-SaO)3(teaH)3(tea)(OAc)3].3MeOH'
_chemical_formula_sum            'C57 H93 Fe8 N7 O30'
_chemical_formula_weight         1803.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           161
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_date             06-07-08
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   23.2455(8)
_cell_length_b                   23.2455(8)
_cell_length_c                   23.7519(15)
_cell_measurement_reflns_used    7705
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2.5
_cell_volume                     11114.9(9)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_molecular_graphics    XP
_computing_publication_material  'XCIF, PLATON'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'omega and phi'
_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  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            68038
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.606
_exptl_absorpt_correction_T_max  0.521
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs scaled by 0.77'
_exptl_crystal_colour            'very dark red'
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5592
_exptl_crystal_recrystallization_method
;
Diffusion of Et2O into MeOH soln
;
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.013(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         7134
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0640P)²+15.7200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                6260
_reflns_number_total             7134
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717534e.txt
_cod_data_source_block           eb6081
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multiscan' changed to
'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      R3c
_cod_database_code               7003617
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.80591(2) 0.35286(2) -0.084855(19) 0.02315(10) Uani 1 1 d . . .
Fe2 Fe 0.6667 0.3333 -0.11343(3) 0.02206(16) Uani 1 3 d S . .
Fe3 Fe 0.6667 0.3333 0.00718(3) 0.02186(16) Uani 1 3 d S . .
Fe4 Fe 0.78977(2) 0.46436(2) -0.017560(18) 0.02385(10) Uani 1 1 d . . .
O1 O 0.74339(11) 0.37672(11) -0.05107(9) 0.0235(4) Uani 1 1 d . . .
O11 O 0.87044(12) 0.34698(13) -0.13203(10) 0.0312(5) Uani 1 1 d . . .
C11 C 0.89305(17) 0.37465(18) -0.18262(16) 0.0313(7) Uani 1 1 d . . .
C21 C 0.9111(2) 0.3406(2) -0.22114(18) 0.0415(9) Uani 1 1 d . . .
H21 H 0.9069 0.2993 -0.2106 0.050 Uiso 1 1 calc R . .
C31 C 0.9346(2) 0.3658(2) -0.27390(18) 0.0500(11) Uani 1 1 d . . .
H31 H 0.9472 0.3423 -0.2990 0.060 Uiso 1 1 calc R . .
C41 C 0.9401(3) 0.4256(3) -0.29055(17) 0.0523(11) Uani 1 1 d . . .
H41 H 0.9547 0.4421 -0.3275 0.063 Uiso 1 1 calc R . .
C51 C 0.9241(2) 0.4613(2) -0.25279(18) 0.0460(9) Uani 1 1 d . . .
H51 H 0.9285 0.5024 -0.2643 0.055 Uiso 1 1 calc R . .
C61 C 0.90153(18) 0.43788(18) -0.19773(15) 0.0333(7) Uani 1 1 d . . .
C71 C 0.89174(18) 0.48043(19) -0.15755(16) 0.0339(7) Uani 1 1 d . . .
C81 C 0.9201(2) 0.5539(2) -0.1700(2) 0.0480(10) Uani 1 1 d . . .
H81A H 0.9283 0.5784 -0.1346 0.072 Uiso 1 1 calc R . .
H81B H 0.8884 0.5599 -0.1929 0.072 Uiso 1 1 calc R . .
H81C H 0.9620 0.5708 -0.1907 0.072 Uiso 1 1 calc R . .
N91 N 0.85955(14) 0.45556(14) -0.11107(13) 0.0290(6) Uani 1 1 d . . .
O101 O 0.85764(13) 0.50067(12) -0.07459(11) 0.0346(5) Uani 1 1 d . . .
N12 N 0.6667 0.3333 -0.2341(2) 0.0367(12) Uani 1 3 d S . .
C22 C 0.6813(2) 0.4010(2) -0.24449(16) 0.0399(8) Uani 1 1 d . . .
H22A H 0.6395 0.4013 -0.2516 0.048 Uiso 1 1 calc R . .
H22B H 0.7097 0.4188 -0.2784 0.048 Uiso 1 1 calc R . .
C32 C 0.71648(18) 0.44438(18) -0.19449(14) 0.0317(7) Uani 1 1 d . . .
H32A H 0.7608 0.4486 -0.1899 0.038 Uiso 1 1 calc R . .
H32B H 0.7227 0.4893 -0.2002 0.038 Uiso 1 1 calc R . .
O42 O 0.67715(12) 0.41470(11) -0.14552(9) 0.0258(5) Uani 1 1 d . . .
N13 N 0.73574(14) 0.18630(15) 0.04156(13) 0.0300(6) Uani 1 1 d . . .
C23 C 0.7303(2) 0.2138(2) 0.09640(16) 0.0364(8) Uani 1 1 d . . .
H23A H 0.7656 0.2178 0.1221 0.044 Uiso 1 1 calc R . .
H23B H 0.6868 0.1833 0.1139 0.044 Uiso 1 1 calc R . .
C33 C 0.7369(2) 0.28177(19) 0.08786(15) 0.0357(8) Uani 1 1 d . . .
H33A H 0.7260 0.2968 0.1232 0.043 Uiso 1 1 calc R . .
H33B H 0.7831 0.3146 0.0772 0.043 Uiso 1 1 calc R . .
O43 O 0.69303(12) 0.27655(12) 0.04504(9) 0.0273(5) Uani 1 1 d . . .
C53 C 0.80430(17) 0.22071(18) 0.01820(17) 0.0344(7) Uani 1 1 d . . .
H53A H 0.8261 0.1943 0.0260 0.041 Uiso 1 1 calc R . .
H53B H 0.8308 0.2648 0.0362 0.041 Uiso 1 1 calc R . .
C63 C 0.80068(18) 0.22895(18) -0.04497(16) 0.0329(7) Uani 1 1 d . . .
H63A H 0.8459 0.2555 -0.0608 0.039 Uiso 1 1 calc R . .
H63B H 0.7784 0.1850 -0.0636 0.039 Uiso 1 1 calc R . .
O73 O 0.76413(12) 0.26179(12) -0.05391(10) 0.0272(5) Uani 1 1 d . . .
C83 C 0.70867(18) 0.11319(19) 0.04376(18) 0.0369(8) Uani 1 1 d . . .
H83A H 0.7164 0.0982 0.0069 0.044 Uiso 1 1 calc R . .
H83B H 0.6601 0.0909 0.0498 0.044 Uiso 1 1 calc R . .
C93 C 0.7396(2) 0.0911(2) 0.0904(2) 0.0453(10) Uani 1 1 d . . .
H93A H 0.7880 0.1114 0.0844 0.054 Uiso 1 1 calc R . .
H93B H 0.7320 0.1050 0.1277 0.054 Uiso 1 1 calc R . .
O103 O 0.70789(15) 0.02027(16) 0.08730(17) 0.0523(8) Uani 1 1 d . . .
H103 H 0.7261 0.0095 0.0622 0.078 Uiso 1 1 calc R . .
O14 O 0.87139(12) 0.38165(13) -0.01917(11) 0.0312(5) Uani 1 1 d . . .
C14 C 0.88418(17) 0.42014(17) 0.02244(15) 0.0311(7) Uani 1 1 d . . .
O24 O 0.85643(13) 0.45288(13) 0.03304(11) 0.0332(5) Uani 1 1 d . . .
C24 C 0.9371(2) 0.4257(2) 0.06276(19) 0.0485(10) Uani 1 1 d . . .
H24A H 0.9772 0.4693 0.0583 0.073 Uiso 1 1 calc R . .
H24B H 0.9476 0.3907 0.0546 0.073 Uiso 1 1 calc R . .
H24C H 0.9208 0.4209 0.1015 0.073 Uiso 1 1 calc R . .
C15 C 0.3645(5) 0.0839(5) 0.1507(4) 0.106(2) Uiso 1 1 d . . .
O15 O 0.3909(6) 0.0766(6) 0.1941(6) 0.088(3) Uiso 0.40 1 d P A 1
O25 O 0.3300(6) 0.1121(5) 0.1339(4) 0.107(3) Uiso 0.60 1 d P A 2
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Fe1 O1 165.05(10) . . ?
O11 Fe1 O73 97.06(10) . . ?
O1 Fe1 O73 96.53(9) . . ?
O11 Fe1 O42 93.85(10) . 3_665 ?
O1 Fe1 O42 79.73(9) . 3_665 ?
O73 Fe1 O42 90.87(10) . 3_665 ?
O11 Fe1 O14 89.33(11) . . ?
O1 Fe1 O14 97.50(10) . . ?
O73 Fe1 O14 87.34(10) . . ?
O42 Fe1 O14 176.52(10) 3_665 . ?
O11 Fe1 N91 82.61(11) . . ?
O1 Fe1 N91 84.58(10) . . ?
O73 Fe1 N91 173.56(11) . . ?
O42 Fe1 N91 95.56(11) 3_665 . ?
O14 Fe1 N91 86.23(11) . . ?
O42 Fe2 O42 105.54(8) 3_665 2_655 ?
O42 Fe2 O42 105.54(8) 3_665 . ?
O42 Fe2 O42 105.54(8) 2_655 . ?
O42 Fe2 O1 76.78(9) 3_665 . ?
O42 Fe2 O1 154.24(9) 2_655 . ?
O42 Fe2 O1 98.25(9) . . ?
O42 Fe2 O1 98.25(9) 3_665 3_665 ?
O42 Fe2 O1 76.78(9) 2_655 3_665 ?
O42 Fe2 O1 154.24(9) . 3_665 ?
O1 Fe2 O1 77.50(9) . 3_665 ?
O42 Fe2 O1 154.24(9) 3_665 2_655 ?
O42 Fe2 O1 98.25(9) 2_655 2_655 ?
O42 Fe2 O1 76.78(9) . 2_655 ?
O1 Fe2 O1 77.50(9) . 2_655 ?
O1 Fe2 O1 77.50(9) 3_665 2_655 ?
O42 Fe2 Fe3 113.16(7) 3_665 . ?
O42 Fe2 Fe3 113.16(7) 2_655 . ?
O42 Fe2 Fe3 113.16(7) . . ?
O1 Fe2 Fe3 46.28(6) . . ?
O1 Fe2 Fe3 46.28(6) 3_665 . ?
O1 Fe2 Fe3 46.28(6) 2_655 . ?
O43 Fe3 O43 100.09(9) . 2_655 ?
O43 Fe3 O43 100.09(9) . 3_665 ?
O43 Fe3 O43 100.09(9) 2_655 3_665 ?
O43 Fe3 O1 80.39(9) . 3_665 ?
O43 Fe3 O1 160.69(10) 2_655 3_665 ?
O43 Fe3 O1 98.81(9) 3_665 3_665 ?
O43 Fe3 O1 98.81(9) . . ?
O43 Fe3 O1 80.39(9) 2_655 . ?
O43 Fe3 O1 160.69(10) 3_665 . ?
O1 Fe3 O1 80.46(9) 3_665 . ?
O43 Fe3 O1 160.69(10) . 2_655 ?
O43 Fe3 O1 98.81(9) 2_655 2_655 ?
O43 Fe3 O1 80.39(9) 3_665 2_655 ?
O1 Fe3 O1 80.46(9) 3_665 2_655 ?
O1 Fe3 O1 80.46(9) . 2_655 ?
O43 Fe3 Fe2 117.73(7) . . ?
O43 Fe3 Fe2 117.73(7) 2_655 . ?
O43 Fe3 Fe2 117.73(7) 3_665 . ?
O1 Fe3 Fe2 48.23(6) 3_665 . ?
O1 Fe3 Fe2 48.23(6) . . ?
O1 Fe3 Fe2 48.23(6) 2_655 . ?
O101 Fe4 O1 94.31(10) . . ?
O101 Fe4 O73 92.48(11) . 2_655 ?
O1 Fe4 O73 98.35(9) . 2_655 ?
O101 Fe4 O43 171.28(11) . 2_655 ?
O1 Fe4 O43 81.57(9) . 2_655 ?
O73 Fe4 O43 95.72(10) 2_655 2_655 ?
O101 Fe4 O24 87.89(11) . . ?
O1 Fe4 O24 99.27(10) . . ?
O73 Fe4 O24 162.29(9) 2_655 . ?
O43 Fe4 O24 85.22(10) 2_655 . ?
O101 Fe4 N13 105.35(11) . 2_655 ?
O1 Fe4 N13 160.29(11) . 2_655 ?
O73 Fe4 N13 79.73(10) 2_655 2_655 ?
O43 Fe4 N13 79.13(10) 2_655 2_655 ?
O24 Fe4 N13 83.11(10) . 2_655 ?
Fe4 O1 Fe1 111.29(11) . . ?
Fe4 O1 Fe3 97.37(10) . . ?
Fe1 O1 Fe3 135.31(12) . . ?
Fe4 O1 Fe2 132.36(11) . . ?
Fe1 O1 Fe2 98.26(9) . . ?
Fe3 O1 Fe2 85.49(8) . . ?
C11 O11 Fe1 128.2(2) . . ?
O11 C11 C21 118.0(3) . . ?
O11 C11 C61 122.6(3) . . ?
C21 C11 C61 119.3(3) . . ?
C31 C21 C11 121.4(4) . . ?
C21 C31 C41 120.3(4) . . ?
C31 C41 C51 119.6(4) . . ?
C41 C51 C61 121.7(4) . . ?
C51 C61 C11 117.6(3) . . ?
C51 C61 C71 119.6(4) . . ?
C11 C61 C71 122.7(3) . . ?
N91 C71 C61 120.1(3) . . ?
N91 C71 C81 119.8(4) . . ?
C61 C71 C81 120.1(3) . . ?
C71 N91 O101 115.3(3) . . ?
C71 N91 Fe1 128.6(3) . . ?
O101 N91 Fe1 116.1(2) . . ?
N91 O101 Fe4 116.11(19) . . ?
C22 N12 C22 117.18(15) 3_665 2_655 ?
C22 N12 C22 117.18(15) 3_665 . ?
C22 N12 C22 117.18(15) 2_655 . ?
N12 C22 C32 110.2(3) . . ?
O42 C32 C22 108.5(3) . . ?
C32 O42 Fe2 122.0(2) . . ?
C32 O42 Fe1 131.0(2) . 2_655 ?
Fe2 O42 Fe1 104.51(10) . 2_655 ?
C23 N13 C53 113.3(3) . . ?
C23 N13 C83 112.5(3) . . ?
C53 N13 C83 110.8(3) . . ?
C23 N13 Fe4 103.9(2) . 3_665 ?
C53 N13 Fe4 105.8(2) . 3_665 ?
C83 N13 Fe4 110.1(2) . 3_665 ?
N13 C23 C33 110.1(3) . . ?
O43 C33 C23 108.4(3) . . ?
C33 O43 Fe3 138.1(2) . . ?
C33 O43 Fe4 117.8(2) . 3_665 ?
Fe3 O43 Fe4 99.17(10) . 3_665 ?
N13 C53 C63 108.9(3) . . ?
O73 C63 C53 107.6(3) . . ?
C63 O73 Fe1 121.9(2) . . ?
C63 O73 Fe4 109.7(2) . 3_665 ?
Fe1 O73 Fe4 127.41(12) . 3_665 ?
N13 C83 C93 113.8(3) . . ?
O103 C93 C83 106.8(4) . . ?
C14 O14 Fe1 134.5(2) . . ?
O24 C14 O14 125.5(3) . . ?
O24 C14 C24 117.8(3) . . ?
O14 C14 C24 116.7(3) . . ?
C14 O24 Fe4 127.5(2) . . ?
O15 C15 O25 140.6(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O11 1.931(2) . ?
Fe1 O1 1.967(2) . ?
Fe1 O73 1.977(2) . ?
Fe1 O42 1.995(2) 3_665 ?
Fe1 O14 2.045(3) . ?
Fe1 N91 2.160(3) . ?
Fe2 O42 1.938(2) 3_665 ?
Fe2 O42 1.938(2) 2_655 ?
Fe2 O42 1.938(2) . ?
Fe2 O1 2.143(2) . ?
Fe2 O1 2.143(2) 3_665 ?
Fe2 O1 2.143(2) 2_655 ?
Fe2 Fe3 2.8646(9) . ?
Fe3 O43 1.933(2) . ?
Fe3 O43 1.933(2) 2_655 ?
Fe3 O43 1.933(2) 3_665 ?
Fe3 O1 2.077(2) 3_665 ?
Fe3 O1 2.077(2) . ?
Fe3 O1 2.077(2) 2_655 ?
Fe4 O101 1.925(3) . ?
Fe4 O1 1.936(2) . ?
Fe4 O73 2.005(2) 2_655 ?
Fe4 O43 2.027(2) 2_655 ?
Fe4 O24 2.081(2) . ?
Fe4 N13 2.257(3) 2_655 ?
O11 C11 1.340(4) . ?
C11 C21 1.403(5) . ?
C11 C61 1.428(5) . ?
C21 C31 1.376(6) . ?
C31 C41 1.388(7) . ?
C41 C51 1.392(7) . ?
C51 C61 1.413(5) . ?
C61 C71 1.472(5) . ?
C71 N91 1.296(5) . ?
C71 C81 1.521(5) . ?
N91 O101 1.378(4) . ?
N12 C22 1.455(4) 3_665 ?
N12 C22 1.455(4) 2_655 ?
N12 C22 1.455(4) . ?
C22 C32 1.507(5) . ?
C32 O42 1.426(4) . ?
O42 Fe1 1.995(2) 2_655 ?
N13 C23 1.484(5) . ?
N13 C53 1.488(4) . ?
N13 C83 1.489(5) . ?
N13 Fe4 2.257(3) 3_665 ?
C23 C33 1.522(5) . ?
C33 O43 1.402(4) . ?
O43 Fe4 2.027(2) 3_665 ?
C53 C63 1.520(5) . ?
C63 O73 1.414(4) . ?
O73 Fe4 2.005(2) 3_665 ?
C83 C93 1.540(5) . ?
C93 O103 1.431(5) . ?
O14 C14 1.265(4) . ?
C14 O24 1.245(4) . ?
C14 C24 1.512(5) . ?
C15 O15 1.254(14) . ?
C15 O25 1.326(13) . ?
