#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:50:45 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179080 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/42/4304277.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_4304277
loop_
_publ_author_name
'Taketo Taguchi'
'Theocharis C. Stamatatos'
'Khalil A. Abboud'
'Candace M. Jones'
'Katye M. Poole'
'Ted A. O'Brien'
'George Christou'
_publ_section_title
;
New Fe4, Fe6, and Fe8 Clusters of Iron(III) from the Use of 2-Pyridyl
Alcohols: Structural, Magnetic, and Computational Characterization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4095
_journal_page_last               4108
_journal_paper_doi               10.1021/ic701756p
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C60 H70 Fe6 N20 O30'
_chemical_formula_weight         1886.46
_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                64.628(2)
_cell_angle_beta                 82.289(2)
_cell_angle_gamma                73.042(2)
_cell_formula_units_Z            1
_cell_length_a                   11.8677(8)
_cell_length_b                   13.0369(9)
_cell_length_c                   13.9403(10)
_cell_measurement_reflns_used    86
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     1863.9(2)
_computing_cell_refinement
'Bruker SMART v5.624 & SAINT 6.36a (Bruker 1998)'
_computing_data_collection       'Bruker SMART v5.624 (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL v6.12 (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL v6.12'
_computing_publication_material  'Bruker SHELXTL v6.12'
_computing_structure_refinement  'Bruker SHELXTL v6.12'
_computing_structure_solution    'Bruker SHELXTL v6.12'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'SMART CCD area detector'
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12382
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.236
_exptl_absorpt_correction_T_max  0.9344
_exptl_absorpt_correction_T_min  0.8676
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL  v6.12 (Bruker 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plates
_exptl_crystal_F_000             966
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         8212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0590P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                5820
_reflns_number_total             8212
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic701756p-file004.cif
_cod_data_source_block           tt05
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4304277
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.48536(3) 0.50313(3) 0.82989(3) 0.02449(10) Uani 1 1 d . . .
Fe2 Fe 0.39526(3) 0.70716(3) 0.95798(3) 0.02511(10) Uani 1 1 d . . .
Fe3 Fe 0.24902(3) 0.69987(3) 0.79422(3) 0.02726(11) Uani 1 1 d . . .
O1 O 0.40378(15) 0.62572(15) 0.87162(14) 0.0257(4) Uani 1 1 d . A .
O2 O 0.33666(16) 0.57342(17) 0.74686(15) 0.0325(4) Uani 1 1 d . A .
O3 O 0.64088(16) 0.40757(16) 0.90138(14) 0.0292(4) Uani 1 1 d . . .
O4 O 0.54479(16) 0.63381(16) 1.04119(14) 0.0275(4) Uani 1 1 d . . .
O5 O 0.23660(16) 0.77903(16) 0.89122(16) 0.0316(4) Uani 1 1 d . A .
O6 O 0.15081(19) 0.5937(2) 0.89775(17) 0.0324(5) Uani 1 1 d . A .
H6A H 0.135(3) 0.555(3) 0.879(3) 0.045(12) Uiso 1 1 d . . .
H6 H 0.087(6) 0.634(5) 0.913(5) 0.15(3) Uiso 1 1 d . . .
O7 O 0.2925(4) 0.8500(4) 0.6889(3) 0.0494(12) Uiso 0.602(5) 1 d P A 1
O7' O 0.3212(5) 0.8017(5) 0.6580(5) 0.0450(17) Uiso 0.398(5) 1 d P A 2
O8 O 0.3115(4) 0.8439(4) 0.5330(4) 0.0590(14) Uiso 0.602(5) 1 d P A 1
O8' O 0.3272(11) 0.9467(11) 0.5119(10) 0.133(4) Uiso 0.398(5) 1 d P A 2
O9 O 0.2520(5) 1.0080(6) 0.5489(5) 0.091(2) Uiso 0.602(5) 1 d P A 1
O9' O 0.2342(6) 0.9809(6) 0.6395(6) 0.067(2) Uiso 0.398(5) 1 d P A 2
O10 O 0.1294(4) 0.7401(4) 0.6764(3) 0.0395(13) Uiso 0.595(11) 1 d P A 3
O10' O 0.1089(6) 0.7035(7) 0.6668(5) 0.052(2) Uiso 0.405(11) 1 d P A 4
O11 O 0.0323(6) 0.8365(4) 0.7672(4) 0.0503(15) Uiso 0.595(11) 1 d P A 3
O11' O 0.0842(8) 0.8233(5) 0.7431(5) 0.046(2) Uiso 0.405(11) 1 d P A 4
O12 O -0.0512(2) 0.8441(2) 0.6356(2) 0.0600(7) Uani 1 1 d . A .
O13 O 0.9803(2) 0.7036(2) 0.1077(3) 0.0695(8) Uani 1 1 d . . .
O14 O 0.9409(2) 0.6458(2) -0.0049(2) 0.0571(7) Uani 1 1 d . . .
O15 O 0.8994(2) 0.5599(2) 0.1602(2) 0.0606(7) Uani 1 1 d . . .
N1 N 0.5090(2) 0.4160(2) 0.72163(18) 0.0317(5) Uani 1 1 d . . .
N2 N 0.6138(2) 0.5949(2) 0.73038(18) 0.0306(5) Uani 1 1 d . . .
N3 N 0.5138(2) 0.80744(19) 0.85731(18) 0.0292(5) Uani 1 1 d . . .
N4 N 0.3214(2) 0.8565(2) 0.99760(19) 0.0309(5) Uani 1 1 d . . .
N5 N 0.2840(3) 0.9032(3) 0.5909(2) 0.0519(8) Uani 1 1 d . . .
N6 N 0.0365(3) 0.8014(3) 0.6873(2) 0.0504(7) Uani 1 1 d . . .
N7 N 0.9409(2) 0.6362(2) 0.0882(3) 0.0456(7) Uani 1 1 d . . .
C1 C 0.3135(3) 0.5396(3) 0.6698(2) 0.0359(7) Uani 1 1 d . . .
H1A H 0.2968 0.6088 0.6008 0.043 Uiso 1 1 calc R A .
H1B H 0.2435 0.5077 0.6913 0.043 Uiso 1 1 calc R . .
C2 C 0.4187(3) 0.4477(3) 0.6586(2) 0.0323(6) Uani 1 1 d . A .
C3 C 0.4225(3) 0.3999(3) 0.5857(3) 0.0441(8) Uani 1 1 d . . .
H3A H 0.3580 0.4251 0.5402 0.053 Uiso 1 1 calc R A .
C4 C 0.5223(3) 0.3149(3) 0.5810(3) 0.0504(9) Uani 1 1 d . A .
H4A H 0.5269 0.2804 0.5323 0.061 Uiso 1 1 calc R . .
C5 C 0.6142(3) 0.2807(3) 0.6466(3) 0.0477(8) Uani 1 1 d . . .
H5A H 0.6827 0.2214 0.6449 0.057 Uiso 1 1 calc R A .
C6 C 0.6066(3) 0.3333(3) 0.7153(3) 0.0391(7) Uani 1 1 d . A .
H6B H 0.6716 0.3109 0.7595 0.047 Uiso 1 1 calc R . .
C7 C 0.7495(2) 0.4316(3) 0.8578(2) 0.0341(7) Uani 1 1 d . . .
H7A H 0.7998 0.3657 0.8414 0.041 Uiso 1 1 calc R . .
H7B H 0.7912 0.4405 0.9096 0.041 Uiso 1 1 calc R . .
C8 C 0.7268(2) 0.5431(3) 0.7581(2) 0.0321(6) Uani 1 1 d . . .
C9 C 0.8174(3) 0.5915(3) 0.6989(3) 0.0444(8) Uani 1 1 d . . .
H9A H 0.8972 0.5537 0.7199 0.053 Uiso 1 1 calc R . .
C10 C 0.7889(3) 0.6957(3) 0.6088(3) 0.0516(9) Uani 1 1 d . . .
H10A H 0.8491 0.7300 0.5668 0.062 Uiso 1 1 calc R . .
C11 C 0.6716(3) 0.7495(3) 0.5804(3) 0.0463(8) Uani 1 1 d . . .
H11A H 0.6503 0.8208 0.5188 0.056 Uiso 1 1 calc R . .
C12 C 0.5868(3) 0.6973(3) 0.6434(2) 0.0364(7) Uani 1 1 d . . .
H12A H 0.5063 0.7348 0.6251 0.044 Uiso 1 1 calc R . .
C13 C 0.6513(2) 0.6533(3) 0.9886(2) 0.0346(7) Uani 1 1 d . . .
H13A H 0.6972 0.5828 0.9769 0.042 Uiso 1 1 calc R . .
H13B H 0.6986 0.6669 1.0333 0.042 Uiso 1 1 calc R . .
C14 C 0.6275(2) 0.7585(2) 0.8832(2) 0.0296(6) Uani 1 1 d . . .
C15 C 0.7158(3) 0.8038(3) 0.8178(2) 0.0347(7) Uani 1 1 d . . .
H15A H 0.7962 0.7670 0.8365 0.042 Uiso 1 1 calc R . .
C16 C 0.6846(3) 0.9035(3) 0.7248(3) 0.0402(7) Uani 1 1 d . . .
H16A H 0.7437 0.9355 0.6783 0.048 Uiso 1 1 calc R . .
C17 C 0.5665(3) 0.9564(3) 0.7000(3) 0.0417(7) Uani 1 1 d . . .
H17A H 0.5434 1.0266 0.6378 0.050 Uiso 1 1 calc R . .
C18 C 0.4838(3) 0.9056(2) 0.7668(2) 0.0361(7) Uani 1 1 d . . .
H18A H 0.4029 0.9404 0.7490 0.043 Uiso 1 1 calc R . .
C19 C 0.1555(3) 0.8762(3) 0.9027(3) 0.0367(7) Uani 1 1 d . . .
H19A H 0.0845 0.8530 0.9414 0.044 Uiso 1 1 calc R A .
H19B H 0.1312 0.9398 0.8319 0.044 Uiso 1 1 calc R . .
C20 C 0.2124(3) 0.9191(2) 0.9632(2) 0.0336(6) Uani 1 1 d . A .
C21 C 0.1567(3) 1.0189(3) 0.9821(3) 0.0421(8) Uani 1 1 d . . .
H21A H 0.0799 1.0638 0.9558 0.051 Uiso 1 1 calc R A .
C22 C 0.2143(3) 1.0512(3) 1.0392(3) 0.0533(9) Uani 1 1 d . A .
H22A H 0.1765 1.1175 1.0546 0.064 Uiso 1 1 calc R . .
C23 C 0.3283(3) 0.9865(3) 1.0745(3) 0.0501(9) Uani 1 1 d . . .
H23A H 0.3700 1.0084 1.1132 0.060 Uiso 1 1 calc R A .
C24 C 0.3789(3) 0.8898(3) 1.0515(3) 0.0394(7) Uani 1 1 d . A .
H24A H 0.4569 0.8454 1.0745 0.047 Uiso 1 1 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 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
O1 Fe1 O2 76.73(8) . . ?
O1 Fe1 O4 99.13(8) . 2_667 ?
O2 Fe1 O4 105.10(8) . 2_667 ?
O1 Fe1 O3 114.90(8) . . ?
O2 Fe1 O3 168.29(8) . . ?
O4 Fe1 O3 72.64(8) 2_667 . ?
O1 Fe1 N2 94.88(8) . . ?
O2 Fe1 N2 106.58(9) . . ?
O4 Fe1 N2 147.53(8) 2_667 . ?
O3 Fe1 N2 74.90(8) . . ?
O1 Fe1 N1 150.54(9) . . ?
O2 Fe1 N1 74.72(8) . . ?
O4 Fe1 N1 95.14(8) 2_667 . ?
O3 Fe1 N1 93.91(8) . . ?
N2 Fe1 N1 86.44(9) . . ?
O1 Fe2 O3 101.59(8) . 2_667 ?
O1 Fe2 O5 78.13(8) . . ?
O3 Fe2 O5 101.30(8) 2_667 . ?
O1 Fe2 O4 106.60(8) . . ?
O3 Fe2 O4 73.24(8) 2_667 . ?
O5 Fe2 O4 173.26(8) . . ?
O1 Fe2 N3 93.31(8) . . ?
O3 Fe2 N3 148.93(9) 2_667 . ?
O5 Fe2 N3 108.43(9) . . ?
O4 Fe2 N3 76.43(8) . . ?
O1 Fe2 N4 151.65(9) . . ?
O3 Fe2 N4 93.97(8) 2_667 . ?
O5 Fe2 N4 75.66(8) . . ?
O4 Fe2 N4 100.49(8) . . ?
N3 Fe2 N4 84.94(9) . . ?
O5 Fe3 O2 149.01(8) . . ?
O5 Fe3 O1 75.40(7) . . ?
O2 Fe3 O1 73.94(7) . . ?
O5 Fe3 O6 90.02(9) . . ?
O2 Fe3 O6 90.92(9) . . ?
O1 Fe3 O6 99.95(8) . . ?
O5 Fe3 O7' 104.27(19) . . ?
O2 Fe3 O7' 81.91(19) . . ?
O1 Fe3 O7' 93.25(17) . . ?
O6 Fe3 O7' 162.65(18) . . ?
O5 Fe3 O7 81.01(14) . . ?
O2 Fe3 O7 106.25(14) . . ?
O1 Fe3 O7 95.56(13) . . ?
O6 Fe3 O7 159.52(13) . . ?
O7' Fe3 O7 24.75(17) . . ?
O5 Fe3 O10 127.70(13) . . ?
O2 Fe3 O10 83.27(13) . . ?
O1 Fe3 O10 156.22(12) . . ?
O6 Fe3 O10 86.88(14) . . ?
O7' Fe3 O10 76.6(2) . . ?
O7 Fe3 O10 84.22(18) . . ?
O5 Fe3 O11' 81.76(19) . . ?
O2 Fe3 O11' 129.14(19) . . ?
O1 Fe3 O11' 156.69(18) . . ?
O6 Fe3 O11' 84.4(2) . . ?
O7' Fe3 O11' 87.9(3) . . ?
O7 Fe3 O11' 76.1(2) . . ?
O10 Fe3 O11' 46.0(2) . . ?
Fe1 O1 Fe2 149.13(11) . . ?
Fe1 O1 Fe3 106.21(9) . . ?
Fe2 O1 Fe3 104.52(8) . . ?
C1 O2 Fe3 132.75(17) . . ?
C1 O2 Fe1 124.01(17) . . ?
Fe3 O2 Fe1 103.08(8) . . ?
C7 O3 Fe2 129.91(16) . 2_667 ?
C7 O3 Fe1 123.44(17) . . ?
Fe2 O3 Fe1 106.38(8) 2_667 . ?
C13 O4 Fe1 130.11(16) . 2_667 ?
C13 O4 Fe2 119.23(16) . . ?
Fe1 O4 Fe2 105.65(8) 2_667 . ?
C19 O5 Fe3 134.05(18) . . ?
C19 O5 Fe2 123.05(17) . . ?
Fe3 O5 Fe2 101.80(8) . . ?
Fe3 O6 H6A 115(3) . . ?
Fe3 O6 H6 111(4) . . ?
H6A O6 H6 106(5) . . ?
N5 O7 Fe3 132.1(3) . . ?
N5 O7' Fe3 132.6(4) . . ?
N6 O10 Fe3 111.5(4) . . ?
N6 O11' Fe3 111.2(5) . . ?
C2 N1 C6 118.6(2) . . ?
C2 N1 Fe1 116.20(19) . . ?
C6 N1 Fe1 125.2(2) . . ?
C8 N2 C12 119.0(3) . . ?
C8 N2 Fe1 116.40(19) . . ?
C12 N2 Fe1 124.5(2) . . ?
C14 N3 C18 119.3(3) . . ?
C14 N3 Fe2 114.87(18) . . ?
C18 N3 Fe2 125.4(2) . . ?
C20 N4 C24 119.7(2) . . ?
C20 N4 Fe2 116.11(19) . . ?
C24 N4 Fe2 124.14(19) . . ?
O8' N5 O9 63.9(6) . . ?
O8' N5 O7' 126.3(8) . . ?
O9 N5 O7' 162.0(5) . . ?
O8' N5 O7 148.3(7) . . ?
O9 N5 O7 121.4(5) . . ?
O7' N5 O7 41.4(3) . . ?
O8' N5 O8 64.9(7) . . ?
O9 N5 O8 119.3(4) . . ?
O7' N5 O8 78.1(4) . . ?
O7 N5 O8 119.3(4) . . ?
O8' N5 O9' 112.3(7) . . ?
O9 N5 O9' 52.5(4) . . ?
O7' N5 O9' 111.1(5) . . ?
O7 N5 O9' 69.7(4) . . ?
O8 N5 O9' 168.1(4) . . ?
O11' N6 O10 87.7(4) . . ?
O11' N6 O12 137.7(5) . . ?
O10 N6 O12 131.0(4) . . ?
O11' N6 O11 29.6(4) . . ?
O10 N6 O11 114.6(4) . . ?
O12 N6 O11 114.2(4) . . ?
O11' N6 O10' 111.8(5) . . ?
O10 N6 O10' 27.2(3) . . ?
O12 N6 O10' 110.1(5) . . ?
O11 N6 O10' 133.5(4) . . ?
O15 N7 O13 120.6(3) . . ?
O15 N7 O14 119.1(3) . . ?
O13 N7 O14 120.2(3) . . ?
O2 C1 C2 109.2(2) . . ?
O2 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
O2 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
N1 C2 C3 122.0(3) . . ?
N1 C2 C1 115.8(2) . . ?
C3 C2 C1 122.2(3) . . ?
C4 C3 C2 118.6(3) . . ?
C4 C3 H3A 120.7 . . ?
C2 C3 H3A 120.7 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C4 C5 C6 119.2(3) . . ?
C4 C5 H5A 120.4 . . ?
C6 C5 H5A 120.4 . . ?
N1 C6 C5 121.9(3) . . ?
N1 C6 H6B 119.0 . . ?
C5 C6 H6B 119.0 . . ?
O3 C7 C8 109.0(2) . . ?
O3 C7 H7A 109.9 . . ?
C8 C7 H7A 109.9 . . ?
O3 C7 H7B 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
N2 C8 C9 121.8(3) . . ?
N2 C8 C7 115.9(2) . . ?
C9 C8 C7 122.3(3) . . ?
C10 C9 C8 118.7(3) . . ?
C10 C9 H9A 120.6 . . ?
C8 C9 H9A 120.6 . . ?
C9 C10 C11 119.4(3) . . ?
C9 C10 H10A 120.3 . . ?
C11 C10 H10A 120.3 . . ?
C12 C11 C10 118.6(3) . . ?
C12 C11 H11A 120.7 . . ?
C10 C11 H11A 120.7 . . ?
N2 C12 C11 122.4(3) . . ?
N2 C12 H12A 118.8 . . ?
C11 C12 H12A 118.8 . . ?
O4 C13 C14 110.4(2) . . ?
O4 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
O4 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
N3 C14 C15 121.6(3) . . ?
N3 C14 C13 115.2(2) . . ?
C15 C14 C13 123.1(3) . . ?
C16 C15 C14 118.8(3) . . ?
C16 C15 H15A 120.6 . . ?
C14 C15 H15A 120.6 . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 H16A 120.3 . . ?
C17 C16 H16A 120.3 . . ?
C18 C17 C16 118.8(3) . . ?
C18 C17 H17A 120.6 . . ?
C16 C17 H17A 120.6 . . ?
N3 C18 C17 122.0(3) . . ?
N3 C18 H18A 119.0 . . ?
C17 C18 H18A 119.0 . . ?
O5 C19 C20 109.0(2) . . ?
O5 C19 H19A 109.9 . . ?
C20 C19 H19A 109.9 . . ?
O5 C19 H19B 109.9 . . ?
C20 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
N4 C20 C21 121.2(3) . . ?
N4 C20 C19 116.0(2) . . ?
C21 C20 C19 122.8(3) . . ?
C22 C21 C20 119.0(3) . . ?
C22 C21 H21A 120.5 . . ?
C20 C21 H21A 120.5 . . ?
C21 C22 C23 119.8(3) . . ?
C21 C22 H22A 120.1 . . ?
C23 C22 H22A 120.1 . . ?
C24 C23 C22 118.0(3) . . ?
C24 C23 H23A 121.0 . . ?
C22 C23 H23A 121.0 . . ?
N4 C24 C23 122.1(3) . . ?
N4 C24 H24A 118.9 . . ?
C23 C24 H24A 118.9 . . ?
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 1.8903(17) . ?
Fe1 O2 1.9974(19) . ?
Fe1 O4 1.9989(19) 2_667 ?
Fe1 O3 2.0099(18) . ?
Fe1 N2 2.180(2) . ?
Fe1 N1 2.194(2) . ?
Fe2 O1 1.8939(18) . ?
Fe2 O3 1.9750(19) 2_667 ?
Fe2 O5 1.9958(19) . ?
Fe2 O4 2.0052(18) . ?
Fe2 N3 2.151(2) . ?
Fe2 N4 2.159(2) . ?
Fe3 O5 1.9922(19) . ?
Fe3 O2 1.9959(19) . ?
Fe3 O1 2.0184(18) . ?
Fe3 O6 2.034(2) . ?
Fe3 O7' 2.042(6) . ?
Fe3 O7 2.044(4) . ?
Fe3 O10 2.107(5) . ?
Fe3 O11' 2.116(8) . ?
O2 C1 1.407(3) . ?
O3 C7 1.411(3) . ?
O3 Fe2 1.9750(19) 2_667 ?
O4 C13 1.407(3) . ?
O4 Fe1 1.9989(19) 2_667 ?
O5 C19 1.406(3) . ?
O6 H6A 0.73(4) . ?
O6 H6 0.85(6) . ?
O7 N5 1.241(5) . ?
O7' N5 1.237(6) . ?
O8 N5 1.294(5) . ?
O8' N5 1.132(13) . ?
O9 N5 1.193(6) . ?
O9' N5 1.402(8) . ?
O10 N6 1.192(5) . ?
O10' N6 1.434(8) . ?
O11 N6 1.364(6) . ?
O11' N6 1.188(6) . ?
O12 N6 1.197(3) . ?
O13 N7 1.243(4) . ?
O14 N7 1.249(4) . ?
O15 N7 1.240(4) . ?
N1 C2 1.333(4) . ?
N1 C6 1.356(4) . ?
N2 C8 1.339(4) . ?
N2 C12 1.350(4) . ?
N3 C14 1.337(3) . ?
N3 C18 1.352(4) . ?
N4 C20 1.335(4) . ?
N4 C24 1.345(4) . ?
C1 C2 1.501(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.391(4) . ?
C3 C4 1.383(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.363(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.378(4) . ?
C5 H5A 0.9500 . ?
C6 H6B 0.9500 . ?
C7 C8 1.502(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.396(4) . ?
C9 C10 1.386(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.388(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.378(4) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.510(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.386(4) . ?
C15 C16 1.382(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.386(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.369(4) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.504(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.393(4) . ?
C21 C22 1.371(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.394(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.380(4) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6A O15 0.73(4) 1.96(4) 2.688(4) 175(4) 2_666
O6 H6 O14 0.85(6) 1.95(6) 2.722(3) 152(6) 1_456
