#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/79/7027966.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027966
loop_
_publ_author_name
'Deeney, F. Anthony'
'Harding, Charles J.'
'Morgan, Grace G.'
'McKee, Vickie'
'Nelson, Jane'
'Teat, Simon J.'
'Clegg, William'
_publ_section_title
;
 Response to steric constraint in azacryptate and related complexes of
 iron-(II) and -(III) *
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1837
_journal_paper_doi               10.1039/a801046c
_journal_year                    1998
_chemical_formula_sum            'C27.5 H26.5 Fe N3.75 O3.13'
_chemical_formula_weight         515.37
_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                93.69
_cell_angle_beta                 102.92
_cell_angle_gamma                98.12
_cell_formula_units_Z            4
_cell_length_a                   11.010(2)
_cell_length_b                   14.127(2)
_cell_length_c                   16.284(2)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      2.5
_cell_volume                     2431.8(6)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL and local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measurement_device_type  'Siemens P4 diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9033
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1075
_exptl_crystal_size_max          0.88
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         8551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0413P)²+2.6769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                6969
_reflns_number_total             8551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c801046sup1.cif
_cod_data_source_block           complex6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+2.6769P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+2.6769P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C27.50 H26.50 Fe N3.75 O3.13'
_cod_database_code               7027966
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_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.65242(3) -0.54070(2) 0.25764(2) 0.01907(10) Uani 1 d .
C1A C 0.9364(2) -0.46231(18) 0.23942(16) 0.0233(5) Uani 1 d .
C2A C 1.0702(2) -0.4228(2) 0.23296(18) 0.0316(6) Uani 1 d .
H2A1 H 1.1291 -0.4227 0.2879 0.047 Uiso 1 calc R
H2A2 H 1.0731 -0.3570 0.2168 0.047 Uiso 1 calc R
H2A3 H 1.0943 -0.4633 0.1901 0.047 Uiso 1 calc R
C3A C 0.8472(2) -0.47323(19) 0.15092(16) 0.0243(6) Uani 1 d .
H3A1 H 0.8740 -0.4204 0.1185 0.029 Uiso 1 calc R
H3A2 H 0.8520 -0.5348 0.1201 0.029 Uiso 1 calc R
N1A N 0.71643(19) -0.47114(15) 0.15726(13) 0.0208(4) Uani 1 d .
C4A C 0.6453(2) -0.43403(18) 0.09876(16) 0.0247(6) Uani 1 d .
H4A H 0.6759 -0.4217 0.0497 0.030 Uiso 1 calc R
C5A C 0.5227(2) -0.40922(18) 0.10051(16) 0.0240(5) Uani 1 d .
C6A C 0.4618(3) -0.3649(2) 0.03204(17) 0.0304(6) Uani 1 d .
H6A H 0.4947 -0.3627 -0.0171 0.036 Uiso 1 calc R
C7A C 0.3559(3) -0.3246(2) 0.03388(19) 0.0359(7) Uani 1 d .
H7A H 0.3148 -0.2959 -0.0136 0.043 Uiso 1 calc R
C8A C 0.3099(3) -0.3268(2) 0.10722(19) 0.0350(7) Uani 1 d .
H8A H 0.2390 -0.2967 0.1104 0.042 Uiso 1 calc R
C9A C 0.3660(2) -0.3718(2) 0.17511(18) 0.0290(6) Uani 1 d .
H9A H 0.3315 -0.3736 0.2236 0.035 Uiso 1 calc R
C10A C 0.4733(2) -0.41517(18) 0.17390(16) 0.0231(5) Uani 1 d .
O1A O 0.52439(16) -0.45625(12) 0.24054(11) 0.0237(4) Uani 1 d .
C3B C 0.8963(2) -0.38927(19) 0.29926(17) 0.0255(6) Uani 1 d .
H3B1 H 0.9708 -0.3594 0.3442 0.031 Uiso 1 calc R
H3B2 H 0.8631 -0.3378 0.2668 0.031 Uiso 1 calc R
N1B N 0.79909(19) -0.43692(15) 0.33802(13) 0.0217(4) Uani 1 d .
C4B C 0.8140(2) -0.41784(18) 0.41820(16) 0.0239(6) Uani 1 d .
H4B H 0.8815 -0.3685 0.4456 0.029 Uiso 1 calc R
C5B C 0.7389(2) -0.46362(18) 0.47066(16) 0.0237(5) Uani 1 d .
C6B C 0.7626(3) -0.42646(19) 0.55601(16) 0.0282(6) Uani 1 d .
H6B H 0.8229 -0.3700 0.5758 0.034 Uiso 1 calc R
C7B C 0.7009(3) -0.4697(2) 0.61109(17) 0.0307(6) Uani 1 d .
H7B H 0.7166 -0.4428 0.6682 0.037 Uiso 1 calc R
C8B C 0.6146(3) -0.5537(2) 0.58249(17) 0.0307(6) Uani 1 d .
H8B H 0.5722 -0.5846 0.6207 0.037 Uiso 1 calc R
C9B C 0.5900(3) -0.5925(2) 0.49951(16) 0.0285(6) Uani 1 d .
H9B H 0.5319 -0.6505 0.4817 0.034 Uiso 1 calc R
C10B C 0.6492(2) -0.54813(18) 0.44047(15) 0.0226(5) Uani 1 d .
O1B O 0.62104(16) -0.58675(12) 0.36161(10) 0.0248(4) Uani 1 d .
C3C C 0.9347(2) -0.56125(19) 0.27515(17) 0.0248(6) Uani 1 d .
H3C1 H 0.9933 -0.5973 0.2529 0.030 Uiso 1 calc R
H3C2 H 0.9633 -0.5520 0.3377 0.030 Uiso 1 calc R
N1C N 0.80592(19) -0.61626(15) 0.25036(13) 0.0209(4) Uani 1 d .
C4C C 0.7942(2) -0.70564(19) 0.22376(15) 0.0240(6) Uani 1 d .
H4C H 0.8696 -0.7328 0.2304 0.029 Uiso 1 calc R
C5C C 0.6772(2) -0.76873(19) 0.18480(16) 0.0248(6) Uani 1 d .
C6C C 0.6856(3) -0.8642(2) 0.15964(19) 0.0353(7) Uani 1 d .
H6C H 0.7645 -0.8862 0.1749 0.042 Uiso 1 calc R
C7C C 0.5812(3) -0.9266(2) 0.1131(2) 0.0393(7) Uani 1 d .
H7C H 0.5880 -0.9912 0.0970 0.047 Uiso 1 calc R
C8C C 0.4663(3) -0.8938(2) 0.09015(18) 0.0356(7) Uani 1 d .
H8C H 0.3945 -0.9362 0.0576 0.043 Uiso 1 calc R
C9C C 0.4553(3) -0.8011(2) 0.11385(17) 0.0285(6) Uani 1 d .
H9C H 0.3757 -0.7804 0.0972 0.034 Uiso 1 calc R
C10C C 0.5593(2) -0.73561(18) 0.16238(15) 0.0232(5) Uani 1 d .
O1C O 0.54496(16) -0.64669(12) 0.18255(10) 0.0228(4) Uani 1 d .
Fe2 Fe 0.09348(3) 0.12431(3) 0.29307(2) 0.02351(10) Uani 1 d .
C1D C 0.3843(3) 0.0898(2) 0.36151(18) 0.0337(7) Uani 1 d .
C2D C 0.5230(3) 0.0775(2) 0.3923(2) 0.0476(9) Uani 1 d .
H2D1 H 0.5277 0.0105 0.4029 0.071 Uiso 1 calc R
H2D2 H 0.5611 0.1194 0.4448 0.071 Uiso 1 calc R
H2D3 H 0.5688 0.0949 0.3490 0.071 Uiso 1 calc R
C3D C 0.3313(3) 0.0333(2) 0.27416(19) 0.0354(7) Uani 1 d .
H3D1 H 0.3600 0.0704 0.2306 0.042 Uiso 1 calc R
H3D2 H 0.3641 -0.0285 0.2734 0.042 Uiso 1 calc R
N1D N 0.1918(2) 0.01409(16) 0.25366(14) 0.0289(5) Uani 1 d .
C4D C 0.1375(3) -0.0674(2) 0.21313(18) 0.0341(7) Uani 1 d .
H4D H 0.1904 -0.1098 0.1979 0.041 Uiso 1 calc R
C5D C 0.0027(3) -0.1000(2) 0.18876(18) 0.0341(7) Uani 1 d .
C6D C -0.0422(3) -0.1799(2) 0.1273(2) 0.0442(8) Uani 1 d .
H6D H 0.0168 -0.2110 0.1056 0.053 Uiso 1 calc R
C7D C -0.1683(4) -0.2136(2) 0.0984(2) 0.0532(10) Uani 1 d .
H7D H -0.1974 -0.2654 0.0550 0.064 Uiso 1 calc R
C8D C -0.2531(3) -0.1707(2) 0.1338(2) 0.0537(10) Uani 1 d .
H8D H -0.3408 -0.1946 0.1151 0.064 Uiso 1 calc R
C9D C -0.2126(3) -0.0938(2) 0.1957(2) 0.0420(8) Uani 1 d .
H9D H -0.2723 -0.0671 0.2202 0.050 Uiso 1 calc R
C10D C -0.0835(3) -0.05489(19) 0.22245(17) 0.0326(7) Uani 1 d .
O1D O -0.04834(17) 0.02081(13) 0.27937(11) 0.0299(4) Uani 1 d .
C3E C 0.3095(3) 0.0524(2) 0.42447(18) 0.0362(7) Uani 1 d .
H3E1 H 0.2892 -0.0186 0.4147 0.043 Uiso 1 calc R
H3E2 H 0.3619 0.0696 0.4828 0.043 Uiso 1 calc R
N1E N 0.1916(2) 0.09286(16) 0.41589(14) 0.0301(5) Uani 1 d .
C4E C 0.1436(3) 0.09803(19) 0.48083(17) 0.0347(7) Uani 1 d .
H4E H 0.1831 0.0695 0.5289 0.042 Uiso 1 calc R
C5E C 0.0365(3) 0.14250(19) 0.48815(17) 0.0314(6) Uani 1 d .
C6E C -0.0083(3) 0.1344(2) 0.56282(18) 0.0408(8) Uani 1 d .
H6E H 0.0305 0.0972 0.6047 0.049 Uiso 1 calc R
C7E C -0.1058(3) 0.1786(2) 0.57609(19) 0.0429(8) Uani 1 d .
H7E H -0.1361 0.1707 0.6259 0.051 Uiso 1 calc R
C8E C -0.1608(3) 0.2356(2) 0.51537(18) 0.0386(7) Uani 1 d .
H8E H -0.2278 0.2674 0.5246 0.046 Uiso 1 calc R
C9E C -0.1184(3) 0.2460(2) 0.44241(18) 0.0344(7) Uani 1 d .
H9E H -0.1566 0.2853 0.4023 0.041 Uiso 1 calc R
C10E C -0.0201(3) 0.19964(19) 0.42601(16) 0.0295(6) Uani 1 d .
O1E O 0.01910(17) 0.21216(13) 0.35610(11) 0.0273(4) Uani 1 d .
C3F C 0.3800(3) 0.19812(19) 0.35621(18) 0.0311(6) Uani 1 d .
H3F1 H 0.3797 0.2288 0.4126 0.037 Uiso 1 calc R
H3F2 H 0.4564 0.2288 0.3398 0.037 Uiso 1 calc R
N1F N 0.2671(2) 0.21356(15) 0.29419(13) 0.0246(5) Uani 1 d .
C4F C 0.2841(2) 0.27739(17) 0.24340(16) 0.0222(5) Uani 1 d .
H4F H 0.3669 0.3123 0.2516 0.027 Uiso 1 calc R
C5F C 0.1881(2) 0.30069(18) 0.17478(15) 0.0212(5) Uani 1 d .
C6F C 0.2213(2) 0.38119(18) 0.13337(16) 0.0241(5) Uani 1 d .
H6F H 0.3042 0.4168 0.1511 0.029 Uiso 1 calc R
C7F C 0.1364(3) 0.40942(19) 0.06770(16) 0.0280(6) Uani 1 d .
H7F H 0.1595 0.4647 0.0409 0.034 Uiso 1 calc R
C8F C 0.0159(3) 0.35562(19) 0.04111(16) 0.0287(6) Uani 1 d .
H8F H -0.0435 0.3749 -0.0040 0.034 Uiso 1 calc R
C9F C -0.0187(3) 0.27492(19) 0.07914(16) 0.0265(6) Uani 1 d .
H9F H -0.1008 0.2386 0.0589 0.032 Uiso 1 calc R
C10F C 0.0661(2) 0.24535(18) 0.14775(15) 0.0217(5) Uani 1 d .
O1F O 0.02986(16) 0.16838(12) 0.18309(11) 0.0248(4) Uani 1 d .
C11 C 0.6171(4) -0.2438(3) 0.3515(3) 0.0789(14) Uani 1 d .
H11A H 0.6633 -0.2001 0.3205 0.118 Uiso 1 calc R
H11B H 0.5963 -0.3082 0.3209 0.118 Uiso 1 calc R
H11C H 0.6697 -0.2465 0.4082 0.118 Uiso 1 calc R
C12 C 0.5049(4) -0.2101(3) 0.3586(3) 0.0590(10) Uani 1 d .
N1 N 0.4126(4) -0.1852(3) 0.3650(3) 0.0815(11) Uiso 1 d .
C13 C -0.0653(5) 0.0049(4) -0.0068(3) 0.0839(14) Uiso 1 d .
N2 N -0.1611(10) 0.0330(7) -0.0208(6) 0.108(3) Uiso 0.50 d P
O1W O -0.2409(10) 0.0138(7) 0.3553(7) 0.059(3) Uiso 0.25 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1B Fe1 O1C 96.18(7) . . y
O1B Fe1 O1A 96.99(7) . . y
O1C Fe1 O1A 94.06(7) . . y
O1B Fe1 N1C 97.26(8) . . y
O1C Fe1 N1C 86.44(7) . . y
O1A Fe1 N1C 165.60(7) . . y
O1B Fe1 N1B 85.74(7) . . y
O1C Fe1 N1B 169.54(8) . . y
O1A Fe1 N1B 95.91(8) . . y
N1C Fe1 N1B 83.11(8) . . y
O1B Fe1 N1A 169.21(7) . . y
O1C Fe1 N1A 94.30(8) . . y
O1A Fe1 N1A 84.80(7) . . y
N1C Fe1 N1A 80.81(8) . . y
N1B Fe1 N1A 83.50(8) . . y
C2A C1A C3A 109.1(2) . . ?
C2A C1A C3C 109.7(2) . . ?
C3A C1A C3C 109.7(2) . . ?
C2A C1A C3B 107.6(2) . . ?
C3A C1A C3B 110.2(2) . . ?
C3C C1A C3B 110.5(2) . . ?
N1A C3A C1A 110.60(19) . . ?
C4A N1A C3A 117.3(2) . . ?
C4A N1A Fe1 124.23(17) . . ?
C3A N1A Fe1 118.27(15) . . ?
N1A C4A C5A 126.0(2) . . ?
C6A C5A C10A 119.9(2) . . ?
C6A C5A C4A 117.5(2) . . ?
C10A C5A C4A 121.9(2) . . ?
C7A C6A C5A 121.9(3) . . ?
C6A C7A C8A 118.5(3) . . ?
C9A C8A C7A 121.1(3) . . ?
C8A C9A C10A 121.3(3) . . ?
O1A C10A C9A 119.1(2) . . ?
O1A C10A C5A 123.5(2) . . ?
C9A C10A C5A 117.3(2) . . ?
C10A O1A Fe1 131.76(16) . . ?
N1B C3B C1A 110.7(2) . . ?
C4B N1B C3B 117.1(2) . . ?
C4B N1B Fe1 125.68(17) . . ?
C3B N1B Fe1 117.05(15) . . ?
N1B C4B C5B 126.6(2) . . ?
C6B C5B C10B 119.7(2) . . ?
C6B C5B C4B 118.1(2) . . ?
C10B C5B C4B 122.0(2) . . ?
C7B C6B C5B 121.5(3) . . ?
C6B C7B C8B 119.2(2) . . ?
C9B C8B C7B 120.8(3) . . ?
C8B C9B C10B 121.4(3) . . ?
O1B C10B C9B 119.3(2) . . ?
O1B C10B C5B 123.4(2) . . ?
C9B C10B C5B 117.3(2) . . ?
C10B O1B Fe1 133.25(16) . . ?
N1C C3C C1A 109.76(19) . . ?
C4C N1C C3C 117.3(2) . . ?
C4C N1C Fe1 125.03(17) . . ?
C3C N1C Fe1 117.68(15) . . ?
N1C C4C C5C 126.3(2) . . ?
C6C C5C C10C 119.6(2) . . ?
C6C C5C C4C 117.1(2) . . ?
C10C C5C C4C 122.9(2) . . ?
C7C C6C C5C 121.2(3) . . ?
C6C C7C C8C 119.2(3) . . ?
C9C C8C C7C 120.9(3) . . ?
C8C C9C C10C 121.6(3) . . ?
O1C C10C C9C 119.6(2) . . ?
O1C C10C C5C 122.8(2) . . ?
C9C C10C C5C 117.5(2) . . ?
C10C O1C Fe1 133.11(16) . . ?
O1E Fe2 O1D 93.46(8) . . y
O1E Fe2 O1F 95.50(8) . . y
O1D Fe2 O1F 93.70(7) . . y
O1E Fe2 N1F 99.62(8) . . y
O1D Fe2 N1F 166.87(8) . . y
O1F Fe2 N1F 86.09(8) . . y
O1E Fe2 N1E 85.01(8) . . y
O1D Fe2 N1E 95.81(8) . . y
O1F Fe2 N1E 170.43(8) . . y
N1F Fe2 N1E 84.40(8) . . y
O1E Fe2 N1D 165.62(8) . . y
O1D Fe2 N1D 85.12(8) . . y
O1F Fe2 N1D 98.87(8) . . y
N1F Fe2 N1D 81.95(8) . . y
N1E Fe2 N1D 80.91(9) . . y
C3E C1D C3D 110.4(2) . . ?
C3E C1D C2D 109.6(2) . . ?
C3D C1D C2D 108.6(3) . . ?
C3E C1D C3F 109.6(3) . . ?
C3D C1D C3F 110.8(2) . . ?
C2D C1D C3F 107.9(2) . . ?
N1D C3D C1D 111.2(2) . . ?
C4D N1D C3D 117.2(2) . . ?
C4D N1D Fe2 124.6(2) . . ?
C3D N1D Fe2 118.16(17) . . ?
N1D C4D C5D 125.4(3) . . ?
C10D C5D C6D 119.5(3) . . ?
C10D C5D C4D 122.8(3) . . ?
C6D C5D C4D 117.6(3) . . ?
C7D C6D C5D 121.6(3) . . ?
C6D C7D C8D 118.6(3) . . ?
C9D C8D C7D 121.4(3) . . ?
C8D C9D C10D 120.4(3) .. . ?
O1D C10D C5D 122.8(3) . . ?
O1D C10D C9D 119.0(3) . . ?
C5D C10D C9D 118.2(3) . . ?
C10D O1D Fe2 128.88(18) . . ?
N1E C3E C1D 111.4(2) . . ?
C4E N1E C3E 118.0(2) . . ?
C4E N1E Fe2 122.0(2) . . ?
C3E N1E Fe2 119.58(18) . . ?
N1E C4E C5E 126.7(3) . . ?
C6E C5E C10E 119.2(3) . . ?
C6E C5E C4E 118.3(3) . . ?
C10E C5E C4E 122.4(3) . . ?
C7E C6E C5E 121.6(3) . . ?
C6E C7E C8E 119.3(3) . . ?
C9E C8E C7E 120.5(3) . . ?
C8E C9E C10E 121.6(3) . . ?
O1E C10E C9E 119.9(3) . . ?
O1E C10E C5E 122.3(3) . . ?
C9E C10E C5E 117.8(3) . . ?
C10E O1E Fe2 128.32(17) . . ?
N1F C3F C1D 111.1(2) . . ?
C4F N1F C3F 116.3(2) . . ?
C4F N1F Fe2 126.31(18) . . ?
C3F N1F Fe2 117.35(16) . . ?
N1F C4F C5F 125.6(2) . . ?
C6F C5F C10F 120.1(2) . . ?
C6F C5F C4F 117.0(2) . . ?
C10F C5F C4F 123.0(2) . . ?
C7F C6F C5F 121.3(2) . . ?
C6F C7F C8F 118.9(2) . . ?
C9F C8F C7F 121.2(2) . . ?
C8F C9F C10F 121.0(2) . . ?
O1F C10F C9F 119.5(2) . . ?
O1F C10F C5F 123.0(2) . . ?
C9F C10F C5F 117.5(2) . . ?
C10F O1F Fe2 132.10(16) . . ?
N1 C12 C11 178.0(4) . . ?
N2 C13 C13 165.1(9) . 2 ?
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 O1B 1.9361(17) . y
Fe1 O1C 1.9375(17) . y
Fe1 O1A 1.9571(17) . y
Fe1 N1C 2.143(2) . y
Fe1 N1B 2.147(2) . y
Fe1 N1A 2.159(2) . y
C1A C2A 1.530(3) . ?
C1A C3A 1.536(3) . ?
C1A C3C 1.547(4) . ?
C1A C3B 1.549(4) . ?
C3A N1A 1.471(3) . ?
N1A C4A 1.282(3) . ?
C4A C5A 1.448(4) . ?
C5A C6A 1.399(4) . ?
C5A C10A 1.422(4) . ?
C6A C7A 1.374(4) . ?
C7A C8A 1.398(4) . ?
C8A C9A 1.380(4) . ?
C9A C10A 1.409(4) . ?
C10A O1A 1.316(3) . ?
C3B N1B 1.466(3) . ?
N1B C4B 1.285(3) . ?
C4B C5B 1.438(4) . ?
C5B C6B 1.407(4) . ?
C5B C10B 1.420(4) . ?
C6B C7B 1.366(4) . ?
C7B C8B 1.393(4) . ?
C8B C9B 1.378(4) . ?
C9B C10B 1.409(4) . ?
C10B O1B 1.314(3) . ?
C3C N1C 1.473(3) . ?
N1C C4C 1.287(3) . ?
C4C C5C 1.447(4) . ?
C5C C6C 1.406(4) . ?
C5C C10C 1.421(4) . ?
C6C C7C 1.382(4) . ?
C7C C8C 1.390(4) . ?
C8C C9C 1.371(4) . ?
C9C C10C 1.412(4) . ?
C10C O1C 1.318(3) . ?
Fe2 O1E 1.9400(19) . y
Fe2 O1D 1.9450(18) . y
Fe2 O1F 1.9471(17) . y
Fe2 N1F 2.132(2) . y
Fe2 N1E 2.156(2) . y
Fe2 N1D 2.160(2) . y
C1D C3E 1.527(4) . ?
C1D C3D 1.534(4) . ?
C1D C2D 1.535(4) . ?
C1D C3F 1.546(4) . ?
C3D N1D 1.478(4) . ?
N1D C4D 1.284(4) . ?
C4D C5D 1.447(4) . ?
C5D C10D 1.403(4) . ?
C5D C6D 1.412(4) . ?
C6D C7D 1.367(5) . ?
C7D C8D 1.388(5) . ?
C8D C9D 1.384(5) . ?
C9D C10D 1.408(4) . ?
C10D O1D 1.322(3) . ?
C3E N1E 1.474(4) . ?
N1E C4E 1.286(4) . ?
C4E C5E 1.436(4) . ?
C5E C6E 1.416(4) . ?
C5E C10E 1.424(4) . ?
C6E C7E 1.366(5) . ?
C7E C8E 1.403(5) . ?
C8E C9E 1.379(4) . ?
C9E C10E 1.407(4) . ?
C10E O1E 1.318(3) . ?
C3F N1F 1.468(3) . ?
N1F C4F 1.284(3) . ?
C4F C5F 1.446(3) . ?
C5F C6F 1.405(3) . ?
C5F C10F 1.415(4) . ?
C6F C7F 1.375(4) . ?
C7F C8F 1.394(4) . ?
C8F C9F 1.379(4) . ?
C9F C10F 1.414(4) . ?
C10F O1F 1.317(3) . ?
C11 C12 1.410(6) . ?
C12 N1 1.145(5) . ?
C13 N2 1.160(10) . ?
C13 C13 1.432(10) 2 ?
