#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:41:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179931 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/26/7022673.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_7022673
loop_
_publ_author_name
'Maxim, Catalin'
'Pardo, Emilio'
'Hosseini, Mir Wais'
'Ferlay, Sylvie'
'Train, Cyrille'
_publ_section_title
;
 The odd association of a C(3h) trisamidinium cation and tosylate anion
 with a series of linear oxalate-bridged trinuclear heterometallic
 complexes.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4704
_journal_page_last               4713
_journal_paper_doi               10.1039/c3dt32770a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C58 H80 Fe3 N12 O40 S2'
_chemical_formula_weight         1817.01
_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                112.633(9)
_cell_angle_beta                 92.380(7)
_cell_angle_gamma                94.048(9)
_cell_formula_units_Z            1
_cell_length_a                   8.7415(11)
_cell_length_b                   15.2796(9)
_cell_length_c                   15.5035(16)
_cell_measurement_reflns_used    157
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.5
_cell_measurement_theta_min      2.5
_cell_volume                     1901.2(4)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak'
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  Platon
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  area-detector
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56080
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21959
_diffrn_reflns_theta_full        20.25
_diffrn_reflns_theta_max         20.25
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.058
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         7400
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0659
_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)+(0.0395P)²+5.3893P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1449
_reflns_number_gt                5493
_reflns_number_total             7400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32770a.txt
_cod_data_source_block           cms273
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1901.2(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022673
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
C1M C 0.5069(13) 0.0048(10) 0.8758(10) 0.053(4) Uani 0.52 1 d PDU A 1
H1MA H 0.5953 0.0012 0.8403 0.080 Uiso 0.52 1 calc PR A 1
H1MB H 0.4716 -0.0578 0.8716 0.080 Uiso 0.52 1 calc PR A 1
H1MC H 0.5341 0.0455 0.9402 0.080 Uiso 0.52 1 calc PR A 1
O1M O 0.3779(9) 0.0457(7) 0.8363(5) 0.0281(19) Uani 0.52 1 d PDU A 1
H1M H 0.4151 0.0745 0.8060 0.042 Uiso 0.52 1 calc PR A 1
C12M C 0.560(3) 0.0390(18) 0.890(2) 0.174(11) Uani 0.48 1 d PDU B 2
H12A H 0.5381 -0.0217 0.8946 0.261 Uiso 0.48 1 calc PR B 2
H12B H 0.5625 0.0886 0.9519 0.261 Uiso 0.48 1 calc PR B 2
H12C H 0.6573 0.0410 0.8648 0.261 Uiso 0.48 1 calc PR B 2
O12M O 0.433(3) 0.0534(15) 0.8264(19) 0.177(11) Uani 0.48 1 d PDU B 2
H12M H 0.3506 0.0274 0.8319 0.266 Uiso 0.48 1 calc PR B 2
O4W O 0.2254(6) 0.1960(5) 0.9027(5) 0.0962(19) Uani 1 1 d G . .
H4WA H 0.2772 0.1503 0.8682 0.144 Uiso 1 1 d G . .
H4WB H 0.2887 0.2423 0.9414 0.144 Uiso 1 1 d G . .
C1 C 0.1808(5) 0.1782(3) 1.1032(3) 0.0221(10) Uani 1 1 d . . .
C2 C 0.0312(5) 0.2026(3) 1.0647(3) 0.0191(9) Uani 1 1 d . . .
C3 C 0.2830(5) 0.4362(3) 1.0294(3) 0.0221(10) Uani 1 1 d . . .
C4 C 0.1746(5) 0.5081(3) 1.0882(3) 0.0196(9) Uani 1 1 d . . .
C5 C 0.1541(5) 0.4179(3) 1.3612(3) 0.0203(9) Uani 1 1 d . . .
C6 C 0.3160(5) 0.4672(3) 1.3594(3) 0.0208(10) Uani 1 1 d . . .
Fe1 Fe 0.19938(7) 0.37732(4) 1.17197(4) 0.01731(16) Uani 1 1 d . . .
Fe2 Fe 0.0000 0.0000 1.0000 0.0267(2) Uani 1 2 d S . .
O1 O 0.1984(4) 0.0932(2) 1.0823(2) 0.0299(8) Uani 1 1 d . . .
O2 O -0.0666(3) 0.1356(2) 1.0158(2) 0.0233(7) Uani 1 1 d . . .
O1W O 0.0989(4) -0.0175(2) 0.8743(2) 0.0385(9) Uani 1 1 d . . .
O3 O 0.2736(3) 0.2495(2) 1.1553(2) 0.0213(7) Uani 1 1 d . . .
O4 O 0.0203(3) 0.2900(2) 1.0874(2) 0.0205(7) Uani 1 1 d . . .
O5 O 0.0787(3) 0.3794(2) 1.2810(2) 0.0220(7) Uani 1 1 d . . .
O6 O 0.3600(3) 0.4495(2) 1.2770(2) 0.0212(7) Uani 1 1 d . . .
O7 O 0.1102(4) 0.4177(2) 1.4354(2) 0.0291(8) Uani 1 1 d . . .
O8 O 0.3893(4) 0.5184(2) 1.4338(2) 0.0280(7) Uani 1 1 d . . .
O9 O 0.3195(3) 0.3773(2) 1.0663(2) 0.0240(7) Uani 1 1 d . . .
O10 O 0.1264(3) 0.4908(2) 1.1579(2) 0.0221(7) Uani 1 1 d . . .
O11 O 0.3249(4) 0.4379(2) 0.9570(2) 0.0346(8) Uani 1 1 d . . .
O12 O 0.1444(4) 0.5738(2) 1.0666(2) 0.0294(8) Uani 1 1 d . . .
C22 C 0.5877(5) 0.2549(4) 0.6936(3) 0.0311(12) Uani 1 1 d . . .
C23 C 0.5215(6) 0.3147(4) 0.7837(4) 0.0460(16) Uani 1 1 d . . .
H23A H 0.4593 0.2741 0.8055 0.069 Uiso 1 1 calc R . .
H23B H 0.4593 0.3593 0.7728 0.069 Uiso 1 1 calc R . .
H23C H 0.6037 0.3486 0.8302 0.069 Uiso 1 1 calc R . .
C24 C 0.5589(6) 0.1566(4) 0.6576(3) 0.0342(12) Uani 1 1 d . . .
H24 H 0.4959 0.1275 0.6877 0.041 Uiso 1 1 calc R . .
C25 C 0.6785(6) 0.2973(3) 0.6477(3) 0.0341(12) Uani 1 1 d . . .
H25 H 0.6987 0.3632 0.6726 0.041 Uiso 1 1 calc R . .
C26 C 0.7410(6) 0.2438(3) 0.5647(3) 0.0282(11) Uani 1 1 d . . .
H26 H 0.7997 0.2733 0.5330 0.034 Uiso 1 1 calc R . .
C27 C 0.6245(5) 0.1017(3) 0.5764(3) 0.0286(11) Uani 1 1 d . . .
H27 H 0.6083 0.0356 0.5533 0.034 Uiso 1 1 calc R . .
C28 C 0.7137(5) 0.1452(3) 0.5302(3) 0.0192(9) Uani 1 1 d . . .
O13 O 0.9233(4) 0.1280(3) 0.4125(3) 0.0426(10) Uani 1 1 d . . .
O14 O 0.6628(4) 0.0639(3) 0.3511(2) 0.0468(11) Uani 1 1 d . . .
O15 O 0.8089(5) -0.0140(3) 0.4290(3) 0.0466(10) Uani 1 1 d . . .
S1 S 0.78482(13) 0.07534(8) 0.42270(8) 0.0224(3) Uani 1 1 d . . .
C7 C 0.3019(5) 0.2734(3) 0.4885(3) 0.0163(9) Uani 1 1 d . . .
C8 C 0.0128(5) 0.2252(3) 0.7374(3) 0.0181(9) Uani 1 1 d . . .
C9 C 0.2690(4) 0.5473(3) 0.7914(3) 0.0181(9) Uani 1 1 d . . .
C10 C 0.1391(5) 0.3856(3) 0.7600(3) 0.0186(9) Uani 1 1 d . . .
H10 H 0.1048 0.4097 0.8200 0.022 Uiso 1 1 calc R . .
C11 C 0.1042(4) 0.2892(3) 0.7030(3) 0.0155(9) Uani 1 1 d . . .
C12 C 0.1577(5) 0.2536(3) 0.6140(3) 0.0185(9) Uani 1 1 d . . .
H12 H 0.1369 0.1893 0.5759 0.022 Uiso 1 1 calc R . .
C13 C 0.2425(5) 0.3141(3) 0.5818(3) 0.0182(9) Uani 1 1 d . . .
C14 C 0.2775(5) 0.4108(3) 0.6383(3) 0.0179(9) Uani 1 1 d . . .
H14 H 0.3347 0.4506 0.6164 0.021 Uiso 1 1 calc R . .
C15 C 0.2252(5) 0.4464(3) 0.7276(3) 0.0176(9) Uani 1 1 d . . .
C16 C 0.3323(5) 0.6783(3) 0.9277(3) 0.0233(10) Uani 1 1 d . . .
H16A H 0.4315 0.6933 0.9630 0.028 Uiso 1 1 calc R . .
H16B H 0.2549 0.7092 0.9691 0.028 Uiso 1 1 calc R . .
C17 C 0.3367(5) 0.7080(3) 0.8437(3) 0.0246(10) Uani 1 1 d . . .
H17A H 0.2656 0.7554 0.8486 0.030 Uiso 1 1 calc R . .
H17B H 0.4394 0.7332 0.8385 0.030 Uiso 1 1 calc R . .
C18 C 0.3264(5) 0.1676(3) 0.3383(3) 0.0255(10) Uani 1 1 d . . .
H18A H 0.2616 0.1628 0.2840 0.031 Uiso 1 1 calc R . .
H18B H 0.3709 0.1077 0.3249 0.031 Uiso 1 1 calc R . .
C19 C 0.4539(5) 0.2522(3) 0.3657(3) 0.0203(9) Uani 1 1 d . . .
H19A H 0.5559 0.2304 0.3628 0.024 Uiso 1 1 calc R . .
H19B H 0.4441 0.2873 0.3256 0.024 Uiso 1 1 calc R . .
C20 C -0.0959(6) 0.0873(3) 0.7458(3) 0.0296(11) Uani 1 1 d . . .
H20A H -0.0397 0.0481 0.7700 0.036 Uiso 1 1 calc R . .
H20B H -0.1828 0.0487 0.7045 0.036 Uiso 1 1 calc R . .
C21 C -0.1480(5) 0.1733(3) 0.8253(3) 0.0254(10) Uani 1 1 d . . .
H21A H -0.2589 0.1738 0.8212 0.030 Uiso 1 1 calc R . .
H21B H -0.1143 0.1742 0.8861 0.030 Uiso 1 1 calc R . .
N1 N 0.2894(4) 0.6178(2) 0.7633(3) 0.0210(8) Uani 1 1 d . . .
H1 H 0.2769 0.6122 0.7060 0.025 Uiso 1 1 calc R . .
N2 N 0.2924(4) 0.5747(3) 0.8821(2) 0.0228(8) Uani 1 1 d . . .
H2 H 0.2855 0.5371 0.9114 0.027 Uiso 1 1 calc R . .
N3 N 0.0043(4) 0.1317(2) 0.6973(3) 0.0240(8) Uani 1 1 d . . .
H3 H 0.0514 0.1005 0.6488 0.029 Uiso 1 1 calc R . .
N4 N -0.0706(4) 0.2541(3) 0.8087(3) 0.0208(8) Uani 1 1 d . . .
H4 H -0.0798 0.3130 0.8422 0.025 Uiso 1 1 calc R . .
N5 N 0.4224(4) 0.3104(2) 0.4629(2) 0.0196(8) Uani 1 1 d . . .
H5 H 0.4763 0.3621 0.4982 0.024 Uiso 1 1 calc R . .
N6 N 0.2404(2) 0.19252(14) 0.42136(13) 0.0228(8) Uani 1 1 d . . .
H6 H 0.1603 0.1593 0.4265 0.027 Uiso 1 1 calc R . .
O2W O 0.7862(2) 0.38407(14) 0.41377(13) 0.0280(7) Uani 1 1 d R . .
O3W O 0.0639(2) -0.19318(14) 0.73797(13) 0.0408(9) Uani 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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'
Fe Fe 0.2886 0.5448 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 '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
O12M C12M H12A 109.5 . .
O12M C12M H12B 109.5 . .
H12A C12M H12B 109.5 . .
O12M C12M H12C 109.5 . .
H12A C12M H12C 109.5 . .
H12B C12M H12C 109.5 . .
C12M O12M H12M 109.5 . .
H4WA O4W H4WB 109.5 . .
O1 C1 O3 126.6(4) . .
O1 C1 C2 117.5(4) . .
O3 C1 C2 115.8(4) . .
O4 C2 O2 126.7(4) . .
O4 C2 C1 114.7(4) . .
O2 C2 C1 118.6(4) . .
O11 C3 O9 126.1(4) . .
O11 C3 C4 121.2(4) . .
O9 C3 C4 112.7(4) . .
O12 C4 O10 126.8(4) . .
O12 C4 C3 119.3(4) . .
O10 C4 C3 113.8(4) . .
O7 C5 O5 125.8(4) . .
O7 C5 C6 120.0(4) . .
O5 C5 C6 114.2(4) . .
O8 C6 O6 125.9(4) . .
O8 C6 C5 119.8(4) . .
O6 C6 C5 114.4(4) . .
O10 Fe1 O9 80.92(12) . .
O10 Fe1 O6 95.77(12) . .
O9 Fe1 O6 98.01(13) . .
O10 Fe1 O5 98.64(13) . .
O9 Fe1 O5 179.08(13) . .
O6 Fe1 O5 81.22(12) . .
O10 Fe1 O3 167.42(13) . .
O9 Fe1 O3 88.96(13) . .
O6 Fe1 O3 93.01(12) . .
O5 Fe1 O3 91.58(13) . .
O10 Fe1 O4 92.65(12) . .
O9 Fe1 O4 94.09(13) . .
O6 Fe1 O4 166.21(13) . .
O5 Fe1 O4 86.73(12) . .
O3 Fe1 O4 80.57(11) . .
O1W Fe2 O1W 180.000(1) . 2_557
O1W Fe2 O2 88.10(13) . 2_557
O1W Fe2 O2 91.90(13) 2_557 2_557
O1W Fe2 O2 91.90(13) . .
O1W Fe2 O2 88.10(13) 2_557 .
O2 Fe2 O2 180.000(1) 2_557 .
O1W Fe2 O1 91.61(14) . .
O1W Fe2 O1 88.39(14) 2_557 .
O2 Fe2 O1 101.52(11) 2_557 .
O2 Fe2 O1 78.48(11) . .
O1W Fe2 O1 88.39(14) . 2_557
O1W Fe2 O1 91.61(14) 2_557 2_557
O2 Fe2 O1 78.48(11) 2_557 2_557
O2 Fe2 O1 101.52(11) . 2_557
O1 Fe2 O1 180.000(1) . 2_557
C1 O1 Fe2 112.4(3) . .
C2 O2 Fe2 112.9(3) . .
C1 O3 Fe1 113.7(3) . .
C2 O4 Fe1 115.2(2) . .
C5 O5 Fe1 114.6(3) . .
C6 O6 Fe1 114.8(3) . .
C3 O9 Fe1 115.7(3) . .
C4 O10 Fe1 115.8(3) . .
C25 C22 C24 119.7(5) . .
C25 C22 C23 120.4(5) . .
C24 C22 C23 120.0(5) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 C27 119.7(5) . .
C22 C24 H24 120.1 . .
C27 C24 H24 120.1 . .
C22 C25 C26 121.5(5) . .
C22 C25 H25 119.3 . .
C26 C25 H25 119.3 . .
C25 C26 C28 118.3(5) . .
C25 C26 H26 120.8 . .
C28 C26 H26 120.8 . .
C28 C27 C24 120.0(4) . .
C28 C27 H27 120.0 . .
C24 C27 H27 120.0 . .
C27 C28 C26 120.7(4) . .
C27 C28 S1 119.7(3) . .
C26 C28 S1 119.5(4) . .
O15 S1 O13 114.7(2) . .
O15 S1 O14 111.2(3) . .
O13 S1 O14 112.1(3) . .
O15 S1 C28 105.5(2) . .
O13 S1 C28 107.1(2) . .
O14 S1 C28 105.5(2) . .
N5 C7 N6 112.4(3) . .
N5 C7 C13 124.4(4) . .
N6 C7 C13 123.1(4) . .
N4 C8 N3 111.9(4) . .
N4 C8 C11 124.6(4) . .
N3 C8 C11 123.5(4) . .
N2 C9 N1 112.9(4) . .
N2 C9 C15 122.9(4) . .
N1 C9 C15 124.3(4) . .
C11 C10 C15 120.7(4) . .
C11 C10 H10 119.6 . .
C15 C10 H10 119.6 . .
C12 C11 C10 119.2(4) . .
C12 C11 C8 120.3(4) . .
C10 C11 C8 120.6(4) . .
C11 C12 C13 120.0(4) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C12 C13 C14 121.1(4) . .
C12 C13 C7 118.6(4) . .
C14 C13 C7 120.2(4) . .
C15 C14 C13 118.9(4) . .
C15 C14 H14 120.6 . .
C13 C14 H14 120.6 . .
C14 C15 C10 120.0(4) . .
C14 C15 C9 120.0(4) . .
C10 C15 C9 119.8(4) . .
N2 C16 C17 102.4(3) . .
N2 C16 H16A 111.3 . .
C17 C16 H16A 111.3 . .
N2 C16 H16B 111.3 . .
C17 C16 H16B 111.3 . .
H16A C16 H16B 109.2 . .
N1 C17 C16 102.9(3) . .
N1 C17 H17A 111.2 . .
C16 C17 H17A 111.2 . .
N1 C17 H17B 111.2 . .
C16 C17 H17B 111.2 . .
H17A C17 H17B 109.1 . .
N6 C18 C19 103.0(3) . .
N6 C18 H18A 111.2 . .
C19 C18 H18A 111.2 . .
N6 C18 H18B 111.2 . .
C19 C18 H18B 111.2 . .
H18A C18 H18B 109.1 . .
N5 C19 C18 102.0(3) . .
N5 C19 H19A 111.4 . .
C18 C19 H19A 111.4 . .
N5 C19 H19B 111.4 . .
C18 C19 H19B 111.4 . .
H19A C19 H19B 109.2 . .
N3 C20 C21 102.8(4) . .
N3 C20 H20A 111.2 . .
C21 C20 H20A 111.2 . .
N3 C20 H20B 111.2 . .
C21 C20 H20B 111.2 . .
H20A C20 H20B 109.1 . .
N4 C21 C20 102.2(4) . .
N4 C21 H21A 111.3 . .
C20 C21 H21A 111.3 . .
N4 C21 H21B 111.3 . .
C20 C21 H21B 111.3 . .
H21A C21 H21B 109.2 . .
C9 N1 C17 110.6(4) . .
C9 N1 H1 124.7 . .
C17 N1 H1 124.7 . .
C9 N2 C16 111.2(4) . .
C9 N2 H2 124.4 . .
C16 N2 H2 124.4 . .
C8 N3 C20 111.4(4) . .
C8 N3 H3 124.3 . .
C20 N3 H3 124.3 . .
C8 N4 C21 111.7(4) . .
C8 N4 H4 124.1 . .
C21 N4 H4 124.1 . .
C7 N5 C19 111.4(3) . .
C7 N5 H5 124.3 . .
C19 N5 H5 124.3 . .
C7 N6 C18 111.1(3) . .
C7 N6 H6 124.4 . .
C18 N6 H6 124.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1M O1M 1.5406(15) .
C1M H1MA 0.9600 .
C1M H1MB 0.9600 .
C1M H1MC 0.9600 .
O1M H1M 0.8200 .
C12M O12M 1.5405(10) .
C12M H12A 0.9600 .
C12M H12B 0.9600 .
C12M H12C 0.9600 .
O12M H12M 0.8200 .
O4W H4WA 0.8700 .
O4W H4WB 0.8700 .
C1 O1 1.235(5) .
C1 O3 1.281(5) .
C1 C2 1.543(6) .
C2 O4 1.255(5) .
C2 O2 1.256(5) .
C3 O11 1.204(6) .
C3 O9 1.289(5) .
C3 C4 1.544(6) .
C4 O12 1.216(5) .
C4 O10 1.288(5) .
C5 O7 1.228(5) .
C5 O5 1.281(5) .
C5 C6 1.563(6) .
C6 O8 1.235(5) .
C6 O6 1.281(5) .
Fe1 O10 1.973(3) .
Fe1 O9 1.982(3) .
Fe1 O6 2.012(3) .
Fe1 O5 2.020(3) .
Fe1 O3 2.027(3) .
Fe1 O4 2.034(3) .
Fe2 O1W 2.095(4) .
Fe2 O1W 2.095(4) 2_557
Fe2 O2 2.117(3) 2_557
Fe2 O2 2.117(3) .
Fe2 O1 2.175(3) .
Fe2 O1 2.175(3) 2_557
C22 C25 1.373(8) .
C22 C24 1.386(7) .
C22 C23 1.511(7) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 C27 1.390(7) .
C24 H24 0.9300 .
C25 C26 1.390(7) .
C25 H25 0.9300 .
C26 C28 1.390(6) .
C26 H26 0.9300 .
C27 C28 1.379(7) .
C27 H27 0.9300 .
C28 S1 1.765(4) .
O13 S1 1.454(4) .
O14 S1 1.458(4) .
O15 S1 1.434(4) .
C7 N5 1.308(6) .
C7 N6 1.330(4) .
C7 C13 1.471(6) .
C8 N4 1.298(6) .
C8 N3 1.317(5) .
C8 C11 1.484(6) .
C9 N2 1.307(5) .
C9 N1 1.312(6) .
C9 C15 1.488(6) .
C10 C11 1.399(6) .
C10 C15 1.405(6) .
C10 H10 0.9300 .
C11 C12 1.389(6) .
C12 C13 1.394(6) .
C12 H12 0.9300 .
C13 C14 1.401(6) .
C14 C15 1.390(6) .
C14 H14 0.9300 .
C16 N2 1.473(5) .
C16 C17 1.536(7) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 N1 1.476(5) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 N6 1.454(5) .
C18 C19 1.559(6) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 N5 1.474(5) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 N3 1.468(6) .
C20 C21 1.529(6) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 N4 1.480(6) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
N1 H1 0.8600 .
N2 H2 0.8600 .
N3 H3 0.8600 .
N4 H4 0.8600 .
N5 H5 0.8600 .
N6 H6 0.8600 .
