#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:52:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179940 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/35/7023563.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_7023563
loop_
_publ_author_name
'Shiga, Takuya'
'Noguchi, Mao'
'Sato, Hiroki'
'Matsumoto, Takuto'
'Newton, Graham N.'
'Oshio, Hiroki'
_publ_section_title
;
 Triple-stranded ferric helices: a π-π interaction-driven structural
 hierarchy of Fe5, Fe7, and Fe17 clusters.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16185
_journal_page_last               16193
_journal_paper_doi               10.1039/c3dt51480c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
'C68 H48 Fe5 N21 O6, 6(C H4 O), 2(Cl), 2(H2 O)'
_chemical_formula_sum            'C74 H76 Cl2 Fe5 N21 O14'
_chemical_formula_weight         1833.71
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.680(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.328(6)
_cell_length_b                   21.331(7)
_cell_length_c                   22.382(8)
_cell_measurement_temperature    100(2)
_cell_volume                     8178(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0686
_diffrn_reflns_av_unetI/netI     0.1078
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16490
_diffrn_reflns_theta_full        23.35
_diffrn_reflns_theta_max         23.35
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.9802
_exptl_absorpt_correction_T_min  0.6331
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Dark reddish brown'
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             3772
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         5883
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0689P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1448
_reflns_number_gt                3287
_reflns_number_total             5883
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3dt51480c.txt
_cod_data_source_block           '[Fe5]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7023563
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.0000 0.21842(5) 0.2500 0.0405(4) Uani 1 2 d S
Fe2 Fe 0.08776(5) 0.36180(4) 0.25753(4) 0.0396(3) Uani 1 1 d .
Fe3 Fe 0.02922(5) 0.30670(4) 0.43342(4) 0.0447(3) Uani 1 1 d .
Cl1 Cl 0.33565(13) 0.46657(9) 0.03833(11) 0.0877(7) Uani 1 1 d .
O1 O 0.0000 0.3052(2) 0.2500 0.0387(14) Uani 1 2 d S
O2 O 0.0000 0.4217(2) 0.2500 0.0431(15) Uani 1 2 d S
O3 O 0.1121(3) 0.20720(19) 0.23331(19) 0.0481(12) Uani 1 1 d .
O4 O 0.1701(2) 0.29498(19) 0.27076(19) 0.0462(11) Uani 1 1 d .
N1 N 0.1256(3) 0.2654(3) 0.5013(2) 0.0550(16) Uani 1 1 d .
N2 N 0.0657(3) 0.2242(2) 0.3922(2) 0.0436(13) Uani 1 1 d .
N3 N 0.0375(3) 0.1921(2) 0.3407(2) 0.0449(14) Uani 1 1 d .
N4 N 0.0000 0.1181(3) 0.2500 0.046(2) Uani 1 2 d S
N5 N 0.0327(3) 0.3872(3) 0.5043(3) 0.0570(16) Uani 1 1 d .
N6 N 0.0887(3) 0.3833(2) 0.3986(3) 0.0467(14) Uani 1 1 d .
N7 N 0.1195(3) 0.3927(2) 0.3477(2) 0.0459(14) Uani 1 1 d .
N8 N 0.1787(3) 0.4294(2) 0.2553(3) 0.0456(14) Uani 1 1 d .
N9 N 0.1080(3) 0.3663(2) 0.1664(2) 0.0428(13) Uani 1 1 d .
N10 N 0.0838(3) 0.3293(2) 0.1175(2) 0.0409(13) Uani 1 1 d .
N11 N 0.0578(3) 0.2667(2) 0.0138(2) 0.0451(14) Uani 1 1 d .
C1 C 0.1628(4) 0.2906(4) 0.5535(3) 0.069(2) Uani 1 1 d .
H1 H 0.1531 0.3332 0.5622 0.083 Uiso 1 1 calc R
C2 C 0.2136(5) 0.2571(5) 0.5941(4) 0.082(3) Uani 1 1 d .
H2 H 0.2390 0.2763 0.6301 0.098 Uiso 1 1 calc R
C3 C 0.2271(5) 0.1961(5) 0.5821(4) 0.091(3) Uani 1 1 d .
H3 H 0.2620 0.1721 0.6100 0.109 Uiso 1 1 calc R
C4 C 0.1901(4) 0.1687(4) 0.5292(4) 0.077(2) Uani 1 1 d .
H4 H 0.1985 0.1258 0.5207 0.092 Uiso 1 1 calc R
C5 C 0.1409(4) 0.2052(4) 0.4893(3) 0.0529(19) Uani 1 1 d .
C6 C 0.1028(4) 0.1821(3) 0.4316(3) 0.0487(18) Uani 1 1 d .
C7 C 0.0976(4) 0.1234(3) 0.4070(3) 0.0558(19) Uani 1 1 d .
H7 H 0.1183 0.0857 0.4255 0.067 Uiso 1 1 calc R
C8 C 0.0563(4) 0.1303(3) 0.3501(3) 0.0494(18) Uani 1 1 d .
C9 C 0.0294(4) 0.0877(3) 0.3004(3) 0.0507(19) Uani 1 1 d .
C10 C 0.0305(4) 0.0232(3) 0.3020(4) 0.068(2) Uani 1 1 d .
H10 H 0.0515 0.0012 0.3376 0.082 Uiso 1 1 calc R
C11 C 0.0000 -0.0082(5) 0.2500 0.077(4) Uani 1 2 d S
H11 H 0.0000 -0.0527 0.2500 0.092 Uiso 1 2 calc SR
C12 C 0.0009(4) 0.3907(4) 0.5545(3) 0.067(2) Uani 1 1 d .
H12 H -0.0350 0.3588 0.5614 0.081 Uiso 1 1 calc R
C13 C 0.0163(5) 0.4371(4) 0.5973(4) 0.091(3) Uani 1 1 d .
H13 H -0.0082 0.4377 0.6325 0.109 Uiso 1 1 calc R
C14 C 0.0690(5) 0.4826(4) 0.5867(4) 0.101(3) Uani 1 1 d .
H14 H 0.0816 0.5156 0.6150 0.121 Uiso 1 1 calc R
C15 C 0.1034(5) 0.4806(4) 0.5352(4) 0.089(3) Uani 1 1 d .
H15 H 0.1405 0.5114 0.5280 0.106 Uiso 1 1 calc R
C16 C 0.0833(4) 0.4332(3) 0.4943(3) 0.060(2) Uani 1 1 d .
C17 C 0.1142(4) 0.4299(3) 0.4378(3) 0.0509(18) Uani 1 1 d .
C18 C 0.1627(4) 0.4683(3) 0.4120(3) 0.060(2) Uani 1 1 d .
H18 H 0.1895 0.5042 0.4297 0.072 Uiso 1 1 calc R
C19 C 0.1650(4) 0.4449(3) 0.3558(3) 0.0472(17) Uani 1 1 d .
C20 C 0.2018(4) 0.4636(3) 0.3054(3) 0.0527(19) Uani 1 1 d .
C21 C 0.2582(4) 0.5106(3) 0.3030(4) 0.069(2) Uani 1 1 d .
H21 H 0.2747 0.5358 0.3375 0.083 Uiso 1 1 calc R
C22 C 0.2893(4) 0.5199(4) 0.2509(4) 0.076(2) Uani 1 1 d .
H22 H 0.3269 0.5520 0.2492 0.092 Uiso 1 1 calc R
C23 C 0.2657(4) 0.4819(3) 0.1998(4) 0.061(2) Uani 1 1 d .
H23 H 0.2874 0.4870 0.1636 0.074 Uiso 1 1 calc R
C24 C 0.2096(4) 0.4369(3) 0.2047(3) 0.0483(18) Uani 1 1 d .
C25 C 0.1757(4) 0.3944(3) 0.1566(3) 0.0443(17) Uani 1 1 d .
C26 C 0.1956(4) 0.3761(3) 0.1030(3) 0.0468(18) Uani 1 1 d .
H26 H 0.2400 0.3885 0.0856 0.056 Uiso 1 1 calc R
C27 C 0.1366(4) 0.3350(3) 0.0791(3) 0.0413(16) Uani 1 1 d .
C28 C 0.1259(4) 0.2994(3) 0.0232(3) 0.0402(16) Uani 1 1 d .
C29 C 0.1783(4) 0.2996(3) -0.0166(3) 0.0559(19) Uani 1 1 d .
H29 H 0.2235 0.3254 -0.0093 0.067 Uiso 1 1 calc R
C30 C 0.1653(5) 0.2624(4) -0.0675(4) 0.069(2) Uani 1 1 d .
H30 H 0.2017 0.2614 -0.0953 0.082 Uiso 1 1 calc R
C31 C 0.0981(5) 0.2264(4) -0.0771(3) 0.066(2) Uani 1 1 d .
H31 H 0.0879 0.1995 -0.1113 0.080 Uiso 1 1 calc R
C32 C 0.0466(4) 0.2304(3) -0.0364(3) 0.0566(19) Uani 1 1 d .
H32 H 0.0001 0.2062 -0.0438 0.068 Uiso 1 1 calc R
C33 C 0.0000 0.4873(4) 0.2500 0.061(3) Uani 1 2 d S
H33A H -0.0428 0.5026 0.2701 0.091 Uiso 0.50 1 calc PR
H33B H -0.0070 0.5026 0.2083 0.091 Uiso 0.50 1 calc PR
H33C H 0.0498 0.5026 0.2717 0.091 Uiso 0.50 1 calc PR
C34 C 0.1700(4) 0.2421(3) 0.2448(3) 0.0450(17) Uani 1 1 d .
C35 C 0.2462(4) 0.2191(4) 0.2288(4) 0.075(2) Uani 1 1 d .
H35A H 0.2795 0.2043 0.2654 0.113 Uiso 1 1 calc R
H35B H 0.2725 0.2534 0.2107 0.113 Uiso 1 1 calc R
H35C H 0.2365 0.1845 0.1998 0.113 Uiso 1 1 calc R
C1S C 0.1226(5) 0.1292(3) 0.0941(4) 0.078(2) Uani 1 1 d .
H1S1 H 0.1260 0.1725 0.1089 0.117 Uiso 1 1 calc R
H1S2 H 0.1085 0.1015 0.1257 0.117 Uiso 1 1 calc R
H1S3 H 0.0828 0.1264 0.0582 0.117 Uiso 1 1 calc R
C2S C 0.3840(7) 0.3505(8) 0.2854(7) 0.287(13) Uani 1 1 d D
H2S1 H 0.3458 0.3333 0.3091 0.431 Uiso 1 1 calc R
H2S2 H 0.3785 0.3294 0.2460 0.431 Uiso 1 1 calc R
H2S3 H 0.3749 0.3955 0.2793 0.431 Uiso 1 1 calc R
C3S C 0.5520(6) 0.4536(5) 0.0665(5) 0.130(4) Uani 1 1 d .
H3S1 H 0.5386 0.4972 0.0745 0.194 Uiso 1 1 calc R
H3S2 H 0.5500 0.4475 0.0229 0.194 Uiso 1 1 calc R
H3S3 H 0.6048 0.4444 0.0872 0.194 Uiso 1 1 calc R
O1S O 0.1949(3) 0.1109(3) 0.0792(2) 0.0874(17) Uani 1 1 d .
H1S H 0.1879 0.0858 0.0500 0.131 Uiso 1 1 calc R
O2S O 0.4570(8) 0.3410(6) 0.3153(5) 0.230(5) Uani 1 1 d D
H2S H 0.4635 0.3625 0.3471 0.345 Uiso 1 1 calc R
O3S O 0.4979(4) 0.4127(3) 0.0882(4) 0.124(2) Uani 1 1 d .
H3S H 0.4522 0.4239 0.0744 0.186 Uiso 1 1 calc R
O4S O 0.5000 0.1668(11) 0.2500 0.401(15) Uani 1 2 d S
O5S O 0.3591(12) 0.1115(8) 0.1584(10) 0.207(9) Uani 0.50 1 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'
Cl Cl 0.1484 0.1585 '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
O1 Fe1 O3 96.72(12) . .
O1 Fe1 O3 96.72(12) . 2
O3 Fe1 O3 166.6(2) . 2
O1 Fe1 N3 105.42(14) . .
O3 Fe1 N3 88.95(18) . .
O3 Fe1 N3 87.48(18) 2 .
O1 Fe1 N3 105.42(14) . 2
O3 Fe1 N3 87.48(18) . 2
O3 Fe1 N3 88.95(18) 2 2
N3 Fe1 N3 149.2(3) . 2
O1 Fe1 N4 180.000(1) . .
O3 Fe1 N4 83.28(12) . .
O3 Fe1 N4 83.28(12) 2 .
N3 Fe1 N4 74.58(14) . .
N3 Fe1 N4 74.58(14) 2 .
O1 Fe2 O2 79.05(17) . .
O1 Fe2 O4 95.86(17) . .
O2 Fe2 O4 173.57(16) . .
O1 Fe2 N7 111.50(15) . .
O2 Fe2 N7 88.04(15) . .
O4 Fe2 N7 90.22(19) . .
O1 Fe2 N9 100.78(14) . .
O2 Fe2 N9 97.20(13) . .
O4 Fe2 N9 87.57(18) . .
N7 Fe2 N9 147.7(2) . .
O1 Fe2 N8 172.86(17) . .
O2 Fe2 N8 97.04(18) . .
O4 Fe2 N8 88.43(18) . .
N7 Fe2 N8 74.1(2) . .
N9 Fe2 N8 73.6(2) . .
N2 Fe3 N6 106.4(2) . .
N2 Fe3 N10 105.11(19) . 2
N6 Fe3 N10 94.92(19) . 2
N2 Fe3 N11 100.54(19) . 2
N6 Fe3 N11 152.8(2) . 2
N10 Fe3 N11 74.5(2) 2 2
N2 Fe3 N1 74.4(2) . .
N6 Fe3 N1 101.2(2) . .
N10 Fe3 N1 163.4(2) 2 .
N11 Fe3 N1 89.2(2) 2 .
N2 Fe3 N5 157.7(2) . .
N6 Fe3 N5 73.8(2) . .
N10 Fe3 N5 97.05(19) 2 .
N11 Fe3 N5 82.6(2) 2 .
N1 Fe3 N5 83.6(2) . .
Fe1 O1 Fe2 128.73(12) . .
Fe1 O1 Fe2 128.73(12) . 2
Fe2 O1 Fe2 102.5(2) . 2
C33 O2 Fe2 130.33(12) . .
C33 O2 Fe2 130.33(12) . 2
Fe2 O2 Fe2 99.3(2) . 2
C34 O3 Fe1 130.6(4) . .
C34 O4 Fe2 127.8(4) . .
C5 N1 C1 117.8(6) . .
C5 N1 Fe3 112.7(4) . .
C1 N1 Fe3 129.2(5) . .
C6 N2 N3 106.9(5) . .
C6 N2 Fe3 114.3(5) . .
N3 N2 Fe3 133.5(4) . .
C8 N3 N2 108.0(5) . .
C8 N3 Fe1 115.8(5) . .
N2 N3 Fe1 134.1(4) . .
C9 N4 C9 121.7(8) 2 .
C9 N4 Fe1 119.1(4) 2 .
C9 N4 Fe1 119.1(4) . .
C12 N5 C16 117.4(6) . .
C12 N5 Fe3 130.3(5) . .
C16 N5 Fe3 111.8(5) . .
N7 N6 C17 107.8(5) . .
N7 N6 Fe3 134.2(4) . .
C17 N6 Fe3 116.9(5) . .
N6 N7 C19 107.8(5) . .
N6 N7 Fe2 133.0(4) . .
C19 N7 Fe2 116.4(5) . .
C24 N8 C20 122.4(6) . .
C24 N8 Fe2 119.4(4) . .
C20 N8 Fe2 118.2(5) . .
N10 N9 C25 107.0(5) . .
N10 N9 Fe2 132.0(4) . .
C25 N9 Fe2 116.4(4) . .
C27 N10 N9 107.6(5) . .
C27 N10 Fe3 109.3(4) . 2
N9 N10 Fe3 134.0(4) . 2
C32 N11 C28 115.8(6) . .
C32 N11 Fe3 129.5(4) . 2
C28 N11 Fe3 111.3(4) . 2
N1 C1 C2 122.8(8) . .
N1 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C3 C2 C1 118.8(8) . .
C3 C2 H2 120.6 . .
C1 C2 H2 120.6 . .
C2 C3 C4 120.2(8) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C5 C4 C3 118.4(8) . .
C5 C4 H4 120.8 . .
C3 C4 H4 120.8 . .
N1 C5 C4 122.0(7) . .
N1 C5 C6 115.2(6) . .
C4 C5 C6 122.7(8) . .
N2 C6 C7 110.6(6) . .
N2 C6 C5 117.6(7) . .
C7 C6 C5 131.8(6) . .
C6 C7 C8 105.7(6) . .
C6 C7 H7 127.2 . .
C8 C7 H7 127.2 . .
N3 C8 C7 108.9(6) . .
N3 C8 C9 116.3(6) . .
C7 C8 C9 134.8(6) . .
N4 C9 C10 120.7(8) . .
N4 C9 C8 112.3(6) . .
C10 C9 C8 127.0(7) . .
C9 C10 C11 117.6(8) . .
C9 C10 H10 121.2 . .
C11 C10 H10 121.2 . .
C10 C11 C10 121.7(10) . 2
C10 C11 H11 119.2 . .
C10 C11 H11 119.2 2 .
N5 C12 C13 124.7(8) . .
N5 C12 H12 117.7 . .
C13 C12 H12 117.7 . .
C12 C13 C14 116.8(8) . .
C12 C13 H13 121.6 . .
C14 C13 H13 121.6 . .
C15 C14 C13 120.3(8) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C16 C15 C14 118.8(8) . .
C16 C15 H15 120.6 . .
C14 C15 H15 120.6 . .
N5 C16 C15 121.9(7) . .
N5 C16 C17 116.2(6) . .
C15 C16 C17 121.9(7) . .
N6 C17 C18 109.3(6) . .
N6 C17 C16 118.3(6) . .
C18 C17 C16 132.3(7) . .
C19 C18 C17 106.0(6) . .
C19 C18 H18 127.0 . .
C17 C18 H18 127.0 . .
N7 C19 C18 109.2(6) . .
N7 C19 C20 116.1(6) . .
C18 C19 C20 134.7(7) . .
N8 C20 C21 118.3(7) . .
N8 C20 C19 113.1(6) . .
C21 C20 C19 128.5(7) . .
C22 C21 C20 120.1(7) . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C21 C22 C23 120.2(7) . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
C24 C23 C22 117.1(7) . .
C24 C23 H23 121.4 . .
C22 C23 H23 121.4 . .
N8 C24 C23 121.9(7) . .
N8 C24 C25 112.5(6) . .
C23 C24 C25 125.6(7) . .
C26 C25 N9 110.9(6) . .
C26 C25 C24 134.7(7) . .
N9 C25 C24 114.4(6) . .
C25 C26 C27 104.5(6) . .
C25 C26 H26 127.7 . .
C27 C26 H26 127.7 . .
N10 C27 C26 109.9(6) . .
N10 C27 C28 119.3(6) . .
C26 C27 C28 130.8(6) . .
N11 C28 C29 123.3(7) . .
N11 C28 C27 113.4(6) . .
C29 C28 C27 123.3(6) . .
C28 C29 C30 119.7(7) . .
C28 C29 H29 120.2 . .
C30 C29 H29 120.2 . .
C29 C30 C31 118.5(7) . .
C29 C30 H30 120.8 . .
C31 C30 H30 120.8 . .
C32 C31 C30 118.6(7) . .
C32 C31 H31 120.7 . .
C30 C31 H31 120.7 . .
N11 C32 C31 124.1(7) . .
N11 C32 H32 118.0 . .
C31 C32 H32 118.0 . .
O2 C33 H33A 109.5 . .
O2 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
O2 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O3 C34 O4 124.8(6) . .
O3 C34 C35 117.8(6) . .
O4 C34 C35 117.4(6) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O1S C1S H1S1 109.5 . .
O1S C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
O1S C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
O2S C2S H2S1 109.5 . .
O2S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
O2S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
O3S C3S H3S1 109.5 . .
O3S C3S H3S2 109.5 . .
H3S1 C3S H3S2 109.5 . .
O3S C3S H3S3 109.5 . .
H3S1 C3S H3S3 109.5 . .
H3S2 C3S H3S3 109.5 . .
C1S O1S H1S 109.5 . .
C2S O2S H2S 109.5 . .
C3S O3S H3S 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.852(5) .
Fe1 O3 2.047(4) .
Fe1 O3 2.047(4) 2
Fe1 N3 2.112(5) .
Fe1 N3 2.112(5) 2
Fe1 N4 2.139(7) .
Fe2 O1 1.929(3) .
Fe2 O2 1.973(4) .
Fe2 O4 2.006(4) .
Fe2 N7 2.115(5) .
Fe2 N9 2.124(5) .
Fe2 N8 2.142(5) .
Fe3 N2 2.126(5) .
Fe3 N6 2.140(6) .
Fe3 N10 2.167(5) 2
Fe3 N11 2.221(6) 2
Fe3 N1 2.259(5) .
Fe3 N5 2.332(5) .
O1 Fe2 1.929(3) 2
O2 C33 1.400(10) .
O2 Fe2 1.973(4) 2
O3 C34 1.244(7) .
O4 C34 1.270(7) .
N1 C5 1.347(8) .
N1 C1 1.356(8) .
N2 C6 1.352(7) .
N2 N3 1.367(7) .
N3 C8 1.367(7) .
N4 C9 1.334(7) 2
N4 C9 1.334(7) .
N5 C12 1.325(9) .
N5 C16 1.357(8) .
N6 N7 1.345(7) .
N6 C17 1.354(7) .
N7 C19 1.359(7) .
N8 C24 1.334(8) .
N8 C20 1.347(8) .
N9 N10 1.363(6) .
N9 C25 1.363(7) .
N10 C27 1.352(7) .
N10 Fe3 2.167(5) 2
N11 C32 1.354(8) .
N11 C28 1.358(7) .
N11 Fe3 2.221(6) 2
C1 C2 1.368(10) .
C1 H1 0.9500 .
C2 C3 1.356(11) .
C2 H2 0.9500 .
C3 C4 1.388(11) .
C3 H3 0.9500 .
C4 C5 1.378(9) .
C4 H4 0.9500 .
C5 C6 1.446(9) .
C6 C7 1.364(9) .
C7 C8 1.373(9) .
C7 H7 0.9500 .
C8 C9 1.456(9) .
C9 C10 1.376(9) .
C10 C11 1.377(8) .
C10 H10 0.9500 .
C11 C10 1.377(8) 2
C11 H11 0.9500 .
C12 C13 1.376(9) .
C12 H12 0.9500 .
C13 C14 1.378(10) .
C13 H13 0.9500 .
C14 C15 1.376(10) .
C14 H14 0.9500 .
C15 C16 1.372(9) .
C15 H15 0.9500 .
C16 C17 1.449(10) .
C17 C18 1.364(9) .
C18 C19 1.359(9) .
C18 H18 0.9500 .
C19 C20 1.434(9) .
C20 C21 1.406(9) .
C21 C22 1.372(10) .
C21 H21 0.9500 .
C22 C23 1.412(10) .
C22 H22 0.9500 .
C23 C24 1.382(8) .
C23 H23 0.9500 .
C24 C25 1.462(9) .
C25 C26 1.354(9) .
C26 C27 1.391(8) .
C26 H26 0.9500 .
C27 C28 1.451(8) .
C28 C29 1.367(9) .
C29 C30 1.379(9) .
C29 H29 0.9500 .
C30 C31 1.385(10) .
C30 H30 0.9500 .
C31 C32 1.373(9) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.502(9) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C1S O1S 1.399(8) .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
C2S O2S 1.354(9) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
C3S O3S 1.419(9) .
C3S H3S1 0.9800 .
C3S H3S2 0.9800 .
C3S H3S3 0.9800 .
O1S H1S 0.8400 .
O2S H2S 0.8400 .
O3S H3S 0.8400 .
