#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/32/4323238.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_4323238
loop_
_publ_author_name
'Joe H. Satcher,'
'Marilyn M. Olmstead'
'Michael W. Droege'
'Sean R. Parkin'
'Bruce C. Noll'
'Leopold May'
'Alan L. Balch'
_publ_contact_author
; Dr. Alan L. Balch
  Department of Chemistry
  University of California
  One Shields Ave
  Davis, CA 95616-5295
  USA
;
_publ_contact_author_email       balch@chem.ucdavis.edu
_publ_section_title
;
 Novel Square Arrangements in Tetranuclear and Octanuclear Iron(III)
 Complexes with Asymmetric Iron Environments Created by the Unsymmetric
 Bridging Ligand
 N,N,N'-Tris((N-methyl)-2-benzimidazolylmethyl)-N'-methyl-1,3-diamino-2-propanol
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6751
_journal_page_last               6758
_journal_paper_doi               10.1021/ic9802404
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C66 H89 Fe4 N19 O30'
_chemical_formula_weight         1851.96
_chemical_name_common
;
[Fe₄(μ-O)₂(μ-BMDP)₂(μ-OAc)₂][NO₃]₃[OH]^.^12H₂O
;
_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
_cell_angle_alpha                115.99(2)
_cell_angle_beta                 108.02(2)
_cell_angle_gamma                95.73(2)
_cell_formula_units_Z            1
_cell_length_a                   12.228(3)
_cell_length_b                   13.915(3)
_cell_length_c                   14.120(3)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      8.0
_cell_volume                     1974.2(10)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'Siemens XDISK'
_computing_molecular_graphics    'SHELXTL V. 5.03, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXTL V. 5.03, XCIF (Sheldrick, 1994)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       2θ-ω
_diffrn_radiation_monochromator  'nickel filter'
_diffrn_radiation_source         'Siemens rotating Cu anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5118
_diffrn_reflns_theta_max         54.30
_diffrn_reflns_theta_min         3.68
_diffrn_standards_decay_%        <1.0
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    6.605
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_type   XABS2
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             962
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.036
_refine_ls_goodness_of_fit_obs   1.059
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         4814
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.122
_refine_ls_restrained_S_obs      1.061
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_obs          0.0708
_refine_ls_shift/esd_max         0.022
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1108P)²+8.2250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2250
_refine_ls_wR_factor_obs         0.1802
_reflns_number_observed          3585
_reflns_number_total             4829
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9802404_1.cif
_cod_data_source_block           sp46m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1108P)^2^+8.2250P] 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^)+(0.1108P)^2^+8.2250P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1974.2(8)
_cod_original_formula_sum        'C66 H89 N19 O30 Fe4'
_cod_database_code               4323238
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.20064(10) 0.56559(10) 0.58574(10) 0.0320(4) Uani 1 d . .
Fe2 Fe 0.01517(10) 0.61535(10) 0.40535(10) 0.0323(4) Uani 1 d . .
O1 O 0.0962(5) 0.6347(4) 0.5464(4) 0.0369(13) Uani 1 d . .
O2 O 0.1637(4) 0.4263(4) 0.4413(4) 0.0345(13) Uani 1 d . .
O3 O 0.0500(5) 0.4657(4) 0.3136(4) 0.0353(13) Uani 1 d . .
O4 O 0.1521(4) 0.4814(4) 0.6535(4) 0.0341(13) Uani 1 d . .
N1 N 0.3042(5) 0.6793(5) 0.7703(5) 0.036(2) Uani 1 d . .
N2 N 0.0654(6) 0.4078(5) 0.7778(5) 0.034(2) Uani 1 d . .
N3 N 0.5492(5) 0.7433(5) 0.6876(5) 0.0329(15) Uani 1 d . .
N4 N 0.3664(6) 0.6234(5) 0.5905(5) 0.034(2) Uani 1 d . .
N5 N 0.1500(6) 0.1479(5) 0.6336(5) 0.0327(15) Uani 1 d . .
N6 N 0.0559(5) 0.2491(5) 0.5682(5) 0.034(2) Uani 1 d . .
N7 N -0.2464(6) 0.3065(6) 0.7293(6) 0.042(2) Uani 1 d . .
N8 N -0.1530(6) 0.3056(5) 0.6170(5) 0.035(2) Uani 1 d . .
C1 C 0.1027(7) 0.2976(6) 0.2429(6) 0.037(2) Uani 1 d . .
H1A H 0.1510(36) 0.3149(7) 0.2055(27) 0.056 Uiso 1 calc R .
H1B H 0.0201(8) 0.2584(21) 0.1870(22) 0.056 Uiso 1 calc R .
H1C H 0.1356(41) 0.2504(18) 0.2727(9) 0.056 Uiso 1 calc R .
C2 C 0.1049(7) 0.4033(6) 0.3397(7) 0.033(2) Uani 1 d . .
C3 C 0.1681(7) 0.5072(7) 0.8395(7) 0.039(2) Uani 1 d . .
H3A H 0.2228(7) 0.5115(7) 0.9105(7) 0.046 Uiso 1 calc R .
H3B H 0.1399(7) 0.5750(7) 0.8611(7) 0.046 Uiso 1 calc R .
C4 C 0.2341(7) 0.4996(7) 0.7614(7) 0.040(2) Uani 1 d . .
H4 H 0.2669(7) 0.4338(7) 0.7463(7) 0.048 Uiso 1 calc R .
C5 C 0.3387(7) 0.6023(7) 0.8139(7) 0.041(2) Uani 1 d . .
H5A H 0.3655(7) 0.6419(7) 0.8984(7) 0.049 Uiso 1 calc R .
H5B H 0.4065(7) 0.5784(7) 0.7953(7) 0.049 Uiso 1 calc R .
C6 C 0.2309(7) 0.7433(7) 0.8240(7) 0.044(2) Uani 1 d . .
H6A H 0.1553(21) 0.6925(8) 0.8032(37) 0.066 Uiso 1 calc R .
H6B H 0.2144(40) 0.7964(31) 0.7971(35) 0.066 Uiso 1 calc R .
H6C H 0.2741(21) 0.7837(35) 0.9075(7) 0.066 Uiso 1 calc R .
C7 C 0.4142(7) 0.7547(7) 0.7926(7) 0.041(2) Uani 1 d . .
H7A H 0.4803(7) 0.7656(7) 0.8613(7) 0.049 Uiso 1 calc R .
H7B H 0.4010(7) 0.8281(7) 0.8071(7) 0.049 Uiso 1 calc R .
C8 C 0.4462(7) 0.7058(6) 0.6916(6) 0.035(2) Uani 1 d . .
C9 C 0.6504(7) 0.8362(7) 0.7822(7) 0.042(2) Uani 1 d . .
H9A H 0.6881(29) 0.8754(26) 0.7524(9) 0.063 Uiso 1 calc R .
H9B H 0.7088(23) 0.8080(8) 0.8206(28) 0.063 Uiso 1 calc R .
H9C H 0.6221(10) 0.8875(23) 0.8371(23) 0.063 Uiso 1 calc R .
C10 C 0.5369(7) 0.6821(6) 0.5743(7) 0.034(2) Uani 1 d . .
C11 C 0.6154(7) 0.6904(7) 0.5230(7) 0.040(2) Uani 1 d . .
H11 H 0.6929(7) 0.7414(7) 0.5656(7) 0.049 Uiso 1 calc R .
C12 C 0.5733(8) 0.6196(7) 0.4059(7) 0.041(2) Uani 1 d . .
H12 H 0.6233(8) 0.6221(7) 0.3667(7) 0.050 Uiso 1 calc R .
C13 C 0.4596(8) 0.5446(7) 0.3437(7) 0.040(2) Uani 1 d . .
H13 H 0.4343(8) 0.4980(7) 0.2633(7) 0.048 Uiso 1 calc R .
C14 C 0.3824(7) 0.5360(6) 0.3954(7) 0.035(2) Uani 1 d . .
H14 H 0.3054(7) 0.4842(6) 0.3527(7) 0.043 Uiso 1 calc R .
C15 C 0.4242(7) 0.6080(6) 0.5145(6) 0.032(2) Uani 1 d . .
C16 C 0.0984(8) 0.3063(6) 0.7709(6) 0.037(2) Uani 1 d . .
H16A H 0.0392(8) 0.2639(6) 0.7828(6) 0.045 Uiso 1 calc R .
H16B H 0.1776(8) 0.3277(6) 0.8328(6) 0.045 Uiso 1 calc R .
C17 C 0.1032(7) 0.2340(6) 0.6578(6) 0.034(2) Uani 1 d . .
C18 C 0.2042(8) 0.1062(7) 0.7099(7) 0.045(2) Uani 1 d . .
H18A H 0.2867(17) 0.1077(42) 0.7167(37) 0.068 Uiso 1 calc R .
H18B H 0.1582(29) 0.0297(17) 0.6786(24) 0.068 Uiso 1 calc R .
H18C H 0.2043(44) 0.1532(27) 0.7858(15) 0.068 Uiso 1 calc R .
C19 C 0.1329(7) 0.1009(6) 0.5196(7) 0.036(2) Uani 1 d . .
C20 C 0.1644(8) 0.0116(7) 0.4498(7) 0.045(2) Uani 1 d . .
H20 H 0.2067(8) -0.0300(7) 0.4784(7) 0.053 Uiso 1 calc R .
C21 C 0.1317(8) -0.0143(7) 0.3363(7) 0.044(2) Uani 1 d . .
H21 H 0.1513(8) -0.0753(7) 0.2858(7) 0.053 Uiso 1 calc R .
C22 C 0.0700(8) 0.0483(6) 0.2952(7) 0.043(2) Uani 1 d . .
H22 H 0.0480(8) 0.0282(6) 0.2170(7) 0.052 Uiso 1 calc R .
C23 C 0.0408(7) 0.1375(6) 0.3648(7) 0.036(2) Uani 1 d . .
H23 H 0.0003(7) 0.1802(6) 0.3364(7) 0.044 Uiso 1 calc R .
C24 C 0.0720(7) 0.1636(6) 0.4778(6) 0.035(2) Uani 1 d . .
C25 C -0.0309(7) 0.4248(7) 0.8217(7) 0.040(2) Uani 1 d . .
H25A H -0.0342(7) 0.5029(7) 0.8508(7) 0.048 Uiso 1 calc R .
H25B H -0.0155(7) 0.4080(7) 0.8852(7) 0.048 Uiso 1 calc R .
C26 C -0.1457(7) 0.3481(6) 0.7244(7) 0.037(2) Uani 1 d . .
C27 C -0.2749(9) 0.3421(8) 0.8310(8) 0.056(2) Uani 1 d . .
H27A H -0.3042(53) 0.2767(9) 0.8356(30) 0.083 Uiso 1 calc R .
H27B H -0.3367(41) 0.3814(46) 0.8256(27) 0.083 Uiso 1 calc R .
H27C H -0.2027(16) 0.3918(42) 0.8999(9) 0.083 Uiso 1 calc R .
C28 C -0.2656(7) 0.2303(7) 0.5474(7) 0.040(2) Uani 1 d . .
C29 C -0.3174(8) 0.1580(7) 0.4294(7) 0.044(2) Uani 1 d . .
H29 H -0.2760(8) 0.1556(7) 0.3819(7) 0.053 Uiso 1 calc R .
C30 C -0.4301(9) 0.0909(8) 0.3849(9) 0.057(3) Uani 1 d . .
H30 H -0.4680(9) 0.0406(8) 0.3047(9) 0.069 Uiso 1 calc R .
C31 C -0.4911(9) 0.0945(8) 0.4551(10) 0.063(3) Uani 1 d . .
H31 H -0.5701(9) 0.0473(8) 0.4206(10) 0.075 Uiso 1 calc R .
C32 C -0.4416(8) 0.1631(8) 0.5711(9) 0.054(2) Uani 1 d . .
H32 H -0.4835(8) 0.1641(8) 0.6179(9) 0.065 Uiso 1 calc R .
C33 C -0.3277(7) 0.2308(7) 0.6165(8) 0.042(2) Uani 1 d . .
N9 N -0.0561(10) 0.7099(7) 1.0061(7) 0.065(2) Uani 1 d D .
O5 O 0.0468(7) 0.7006(6) 1.0216(6) 0.076(2) Uani 1 d D .
O6 O -0.1462(7) 0.6247(6) 0.9545(6) 0.069(2) Uani 1 d D .
O7 O -0.0755(9) 0.8032(6) 1.0419(7) 0.102(3) Uani 1 d D .
N10 N 0.4538(18) 0.4048(17) 0.9051(16) 0.081(6) Uiso 0.50 d PD 1
O8 O 0.4125(19) 0.3229(16) 0.8102(17) 0.106(8) Uiso 0.50 d PD 1
O9 O 0.4110(25) 0.4418(22) 0.9750(22) 0.175(10) Uiso 0.50 d PD 1
O10 O 0.5321(25) 0.4840(22) 0.9132(27) 0.203(12) Uiso 0.50 d PD 1
O11 O 0.4169(21) 0.3293(20) 0.8578(22) 0.108(7) Uiso 0.50 d P 2
O1W O -0.3489(8) 0.7052(7) 0.9548(8) 0.100(3) Uiso 1 d . 2
O2W O 0.4540(9) 0.8278(8) 1.1098(8) 0.117(3) Uiso 1 d . 2
O3W O 0.5113(30) 1.0383(26) 0.9026(27) 0.083(9) Uiso 0.25 d P 2
O4W O 0.2716(18) 1.0587(15) 0.9220(15) 0.097(5) Uiso 0.50 d P 2
O5W O 0.2282(9) 0.8923(8) 1.1145(9) 0.121(3) Uiso 1 d . 2
O6W O 0.1044(13) 0.9672(12) 0.9762(12) 0.074(4) Uiso 0.50 d P 2
O7W O 0.4411(20) 1.0169(15) 0.9225(16) 0.096(5) Uiso 0.50 d P 2
O8W O 0.1901(23) 1.0146(20) 0.9190(20) 0.138(8) Uiso 0.50 d P 2
O9W O 0.1519(24) 0.9304(22) 1.0442(23) 0.066(7) Uiso 0.25 d P 2
O10W O 0.3679(30) 1.0268(24) 0.8977(25) 0.070(8) Uiso 0.25 d P 2
O11W O 0.3800(29) 0.8807(26) 1.1402(26) 0.083(9) Uiso 0.25 d P 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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
O1 Fe1 O4 113.9(2) . . ?
O1 Fe1 O2 104.1(2) . . ?
O4 Fe1 O2 90.9(2) . . ?
O1 Fe1 N4 112.4(2) . . ?
O4 Fe1 N4 131.4(2) . . ?
O2 Fe1 N4 91.6(2) . . ?
O1 Fe1 N1 103.8(2) . . ?
O4 Fe1 N1 77.8(2) . . ?
O2 Fe1 N1 152.1(2) . . ?
N4 Fe1 N1 77.8(2) . . ?
O1 Fe2 O4 106.9(2) . 2_566 ?
O1 Fe2 O3 96.4(2) . . ?
O4 Fe2 O3 84.4(2) 2_566 . ?
O1 Fe2 N6 106.0(2) . 2_566 ?
O4 Fe2 N6 88.4(2) 2_566 2_566 ?
O3 Fe2 N6 157.6(2) . 2_566 ?
O1 Fe2 N8 100.3(2) . 2_566 ?
O4 Fe2 N8 152.3(2) 2_566 2_566 ?
O3 Fe2 N8 87.5(2) . 2_566 ?
N6 Fe2 N8 89.0(2) 2_566 2_566 ?
O1 Fe2 N2 172.7(2) . 2_566 ?
O4 Fe2 N2 79.4(2) 2_566 2_566 ?
O3 Fe2 N2 80.3(2) . 2_566 ?
N6 Fe2 N2 77.5(2) 2_566 2_566 ?
N8 Fe2 N2 73.1(2) 2_566 2_566 ?
Fe1 O1 Fe2 128.4(3) . . ?
C2 O2 Fe1 128.7(5) . . ?
C2 O3 Fe2 135.0(5) . . ?
C4 O4 Fe1 118.9(5) . . ?
C4 O4 Fe2 115.7(4) . 2_566 ?
Fe1 O4 Fe2 124.9(2) . 2_566 ?
C6 N1 C7 110.4(6) . . ?
C6 N1 C5 111.8(6) . . ?
C7 N1 C5 108.6(6) . . ?
C6 N1 Fe1 111.0(5) . . ?
C7 N1 Fe1 111.9(5) . . ?
C5 N1 Fe1 102.9(4) . . ?
C3 N2 C16 113.9(6) . . ?
C3 N2 C25 113.3(6) . . ?
C16 N2 C25 110.4(6) . . ?
C3 N2 Fe2 103.5(4) . 2_566 ?
C16 N2 Fe2 109.4(4) . 2_566 ?
C25 N2 Fe2 105.7(4) . 2_566 ?
C8 N3 C10 106.7(6) . . ?
C8 N3 C9 126.2(6) . . ?
C10 N3 C9 126.9(6) . . ?
C8 N4 C15 104.2(6) . . ?
C8 N4 Fe1 116.4(5) . . ?
C15 N4 Fe1 139.2(5) . . ?
C17 N5 C19 107.3(6) . . ?
C17 N5 C18 127.3(6) . . ?
C19 N5 C18 125.4(6) . . ?
C17 N6 C24 105.1(6) . . ?
C17 N6 Fe2 117.6(5) . 2_566 ?
C24 N6 Fe2 137.3(5) . 2_566 ?
C26 N7 C33 107.9(7) . . ?
C26 N7 C27 127.1(8) . . ?
C33 N7 C27 124.6(7) . . ?
C26 N8 C28 106.3(7) . . ?
C26 N8 Fe2 115.8(5) . 2_566 ?
C28 N8 Fe2 136.8(5) . 2_566 ?
O3 C2 O2 124.1(7) . . ?
O3 C2 C1 117.0(7) . . ?
O2 C2 C1 118.9(7) . . ?
N2 C3 C4 108.8(6) . . ?
O4 C4 C3 110.1(6) . . ?
O4 C4 C5 109.4(6) . . ?
C3 C4 C5 113.5(7) . . ?
N1 C5 C4 111.5(6) . . ?
N1 C7 C8 109.2(6) . . ?
N4 C8 N3 113.5(7) . . ?
N4 C8 C7 120.8(7) . . ?
N3 C8 C7 125.5(7) . . ?
C15 C10 N3 106.4(6) . . ?
C15 C10 C11 123.4(7) . . ?
N3 C10 C11 130.2(7) . . ?
C12 C11 C10 115.7(8) . . ?
C11 C12 C13 121.9(7) . . ?
C14 C13 C12 122.1(8) . . ?
C13 C14 C15 116.5(7) . . ?
C10 C15 C14 120.4(7) . . ?
C10 C15 N4 109.2(7) . . ?
C14 C15 N4 130.3(7) . . ?
N2 C16 C17 111.8(6) . . ?
N5 C17 N6 113.2(7) . . ?
N5 C17 C16 125.2(7) . . ?
N6 C17 C16 121.5(7) . . ?
N5 C19 C20 132.3(7) . . ?
N5 C19 C24 106.2(6) . . ?
C20 C19 C24 121.5(7) . . ?
C19 C20 C21 117.2(8) . . ?
C20 C21 C22 120.9(8) . . ?
C23 C22 C21 121.8(8) . . ?
C22 C23 C24 117.9(8) . . ?
C23 C24 N6 131.0(7) . . ?
C23 C24 C19 120.8(7) . . ?
N6 C24 C19 108.2(7) . . ?
N2 C25 C26 107.3(6) . . ?
N8 C26 N7 112.1(7) . . ?
N8 C26 C25 119.7(7) . . ?
N7 C26 C25 128.0(7) . . ?
C29 C28 N8 130.6(8) . . ?
C29 C28 C33 120.4(8) . . ?
N8 C28 C33 109.0(7) . . ?
C30 C29 C28 117.3(9) . . ?
C29 C30 C31 121.3(9) . . ?
C32 C31 C30 122.6(9) . . ?
C31 C32 C33 116.4(9) . . ?
C32 C33 N7 133.2(8) . . ?
C32 C33 C28 122.1(9) . . ?
N7 C33 C28 104.7(7) . . ?
O5 N9 O7 121.1(10) . . ?
O5 N9 O6 121.5(9) . . ?
O7 N9 O6 117.4(10) . . ?
O9 N10 O8 130.4(23) . . ?
O9 N10 O10 111.7(21) . . ?
O8 N10 O10 112.2(21) . . ?
N10 O9 O10 127.8(30) . 2_667 ?
N10 O10 O9 106.5(28) . 2_667 ?
O7W O3W O10W 25.4(18) . . ?
O8W O4W O10W 133.6(25) . . ?
O9W O5W O11W 132.0(16) . . ?
O9W O6W O8W 119.6(18) . . ?
O10W O7W O3W 125.0(37) . . ?
O4W O8W O6W 154.6(23) . . ?
O6W O9W O5W 167.3(24) . . ?
O7W O10W O4W 148.3(35) . . ?
O7W O10W O3W 29.6(22) . . ?
O4W O10W O3W 158.9(25) . . ?
O2W O11W O5W 150.5(24) . . ?
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 O1 1.772(5) . ?
Fe1 O4 1.958(5) . ?
Fe1 O2 1.978(5) . ?
Fe1 N4 2.074(6) . ?
Fe1 N1 2.201(6) . ?
Fe2 O1 1.810(5) . ?
Fe2 O4 2.026(5) 2_566 ?
Fe2 O3 2.085(5) . ?
Fe2 N6 2.089(6) 2_566 ?
Fe2 N8 2.101(7) 2_566 ?
Fe2 N2 2.322(6) 2_566 ?
O2 C2 1.262(9) . ?
O3 C2 1.259(9) . ?
O4 C4 1.434(9) . ?
O4 Fe2 2.026(5) 2_566 ?
N1 C6 1.470(10) . ?
N1 C7 1.475(10) . ?
N1 C5 1.487(10) . ?
N2 C3 1.473(10) . ?
N2 C16 1.478(9) . ?
N2 C25 1.485(10) . ?
N2 Fe2 2.322(6) 2_566 ?
N3 C8 1.343(10) . ?
N3 C10 1.393(10) . ?
N3 C9 1.459(10) . ?
N4 C8 1.336(10) . ?
N4 C15 1.413(9) . ?
N5 C17 1.334(9) . ?
N5 C19 1.380(10) . ?
N5 C18 1.456(10) . ?
N6 C17 1.335(10) . ?
N6 C24 1.398(9) . ?
N6 Fe2 2.089(6) 2_566 ?
N7 C26 1.342(10) . ?
N7 C33 1.405(11) . ?
N7 C27 1.466(11) . ?
N8 C26 1.333(10) . ?
N8 C28 1.390(10) . ?
N8 Fe2 2.101(7) 2_566 ?
C1 C2 1.497(10) . ?
C3 C4 1.531(11) . ?
C4 C5 1.532(11) . ?
C7 C8 1.482(11) . ?
C10 C15 1.382(11) . ?
C10 C11 1.393(11) . ?
C11 C12 1.383(11) . ?
C12 C13 1.394(11) . ?
C13 C14 1.385(11) . ?
C14 C15 1.408(11) . ?
C16 C17 1.492(10) . ?
C19 C20 1.386(11) . ?
C19 C24 1.406(11) . ?
C20 C21 1.387(12) . ?
C21 C22 1.403(12) . ?
C22 C23 1.368(11) . ?
C23 C24 1.382(11) . ?
C25 C26 1.490(11) . ?
C28 C29 1.392(12) . ?
C28 C33 1.409(12) . ?
C29 C30 1.364(13) . ?
C30 C31 1.401(14) . ?
C31 C32 1.364(14) . ?
C32 C33 1.376(12) . ?
N9 O5 1.239(11) . ?
N9 O7 1.248(10) . ?
N9 O6 1.279(10) . ?
N10 O9 1.20(2) . ?
N10 O8 1.22(2) . ?
N10 O10 1.32(2) . ?
O9 O10 1.34(3) 2_667 ?
O10 O9 1.34(3) 2_667 ?
O2W O11W 1.28(3) . ?
O3W O7W 1.04(3) . ?
O3W O10W 1.72(5) . ?
O4W O8W 1.10(2) . ?
O4W O10W 1.39(3) . ?
O5W O9W 1.46(3) . ?
O5W O11W 1.82(3) . ?
O6W O9W 1.29(3) . ?
O6W O8W 1.74(3) . ?
O7W O10W 0.90(3) . ?
