#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:41:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179931 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/26/7022674.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_7022674
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 Co Fe2 N12 O40 S2'
_chemical_formula_weight         1820.09
_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                112.9760(10)
_cell_angle_beta                 92.716(7)
_cell_angle_gamma                94.762(8)
_cell_formula_units_Z            1
_cell_length_a                   8.8522(9)
_cell_length_b                   15.2760(8)
_cell_length_c                   15.5174(12)
_cell_measurement_reflns_used    173
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.5
_cell_measurement_theta_min      2.5
_cell_volume                     1917.9(3)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0519
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16113
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.394
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             943
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         7115
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0733
_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)+(0.0499P)²+3.2517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1689
_reflns_number_gt                4600
_reflns_number_total             7115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32770a.txt
_cod_data_source_block           cms277
_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_sg_symbol_H-M      P-1
_cod_database_code               7022674
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 0.492(3) -0.002(2) 0.877(2) 0.176(11) Uani 0.52 1 d PDU A 1
H1MA H 0.5814 -0.0100 0.8436 0.263 Uiso 0.52 1 calc PR A 1
H1MB H 0.4452 -0.0632 0.8712 0.263 Uiso 0.52 1 calc PR A 1
H1MC H 0.5189 0.0377 0.9422 0.263 Uiso 0.52 1 calc PR A 1
O1M O 0.379(2) 0.0460(16) 0.8357(14) 0.149(7) Uani 0.52 1 d PDU A 1
H1M H 0.4061 0.0452 0.7857 0.223 Uiso 0.52 1 calc PR A 1
C12M C 0.565(3) 0.040(2) 0.8882(19) 0.138(8) Uani 0.48 1 d PDU B 2
H12A H 0.5349 -0.0252 0.8800 0.207 Uiso 0.48 1 calc PR B 2
H12B H 0.5407 0.0824 0.9489 0.207 Uiso 0.48 1 calc PR B 2
H12C H 0.6723 0.0482 0.8836 0.207 Uiso 0.48 1 calc PR B 2
O12M O 0.479(2) 0.0612(12) 0.8113(12) 0.110(5) Uani 0.48 1 d PDU B 2
H12M H 0.4664 0.1181 0.8316 0.165 Uiso 0.48 1 calc PR B 2
O4W O 0.2474(13) 0.1765(8) 0.8978(9) 0.184(4) Uani 1 1 d G . .
H4WA H 0.3100 0.1431 0.8589 0.276 Uiso 1 1 d G . .
H4WB H 0.2803 0.2364 0.9170 0.276 Uiso 1 1 d G . .
C1 C 0.1743(6) 0.1760(4) 0.1046(4) 0.0379(13) Uani 1 1 d . . .
C2 C 0.0298(6) 0.1992(4) 0.0635(4) 0.0371(13) Uani 1 1 d . . .
C3 C 0.2807(6) 0.4315(4) 0.0281(4) 0.0401(14) Uani 1 1 d . . .
C4 C 0.1740(6) 0.5046(4) 0.0861(4) 0.0389(13) Uani 1 1 d . . .
C5 C 0.1521(6) 0.4198(4) 0.3601(4) 0.0408(14) Uani 1 1 d . . .
C6 C 0.3133(6) 0.4665(4) 0.3571(4) 0.0400(13) Uani 1 1 d . . .
Fe Fe 0.19490(9) 0.37548(5) 0.17066(6) 0.0356(2) Uani 1 1 d . . .
Co Co 0.0000 0.0000 0.0000 0.0490(3) Uani 1 2 d S . .
O1 O 0.1885(5) 0.0905(3) 0.0859(3) 0.0525(11) Uani 1 1 d . . .
O2 O -0.0665(4) 0.1324(3) 0.0138(3) 0.0477(10) Uani 1 1 d . . .
O1W O -0.1028(7) 0.0127(4) 0.1192(4) 0.0784(15) Uani 1 1 d D . .
O3 O 0.2661(4) 0.2466(3) 0.1564(3) 0.0414(9) Uani 1 1 d . . .
O4 O 0.0173(4) 0.2870(3) 0.0856(3) 0.0402(9) Uani 1 1 d . . .
O5 O 0.0762(4) 0.3817(3) 0.2792(3) 0.0455(10) Uani 1 1 d . . .
O6 O 0.3547(4) 0.4477(3) 0.2752(3) 0.0407(9) Uani 1 1 d . . .
O7 O 0.1091(5) 0.4203(3) 0.4330(3) 0.0608(12) Uani 1 1 d . . .
O8 O 0.3865(5) 0.5175(3) 0.4316(3) 0.0544(11) Uani 1 1 d . . .
O9 O 0.3110(4) 0.3714(3) 0.0638(3) 0.0444(10) Uani 1 1 d . . .
O10 O 0.1246(4) 0.4885(3) 0.1550(3) 0.0434(10) Uani 1 1 d . . .
O11 O 0.3238(6) 0.4326(3) -0.0439(3) 0.0639(13) Uani 1 1 d . . .
O12 O 0.1477(5) 0.5709(3) 0.0648(3) 0.0542(11) Uani 1 1 d . . .
H1W H -0.191(5) -0.020(5) 0.115(6) 0.11(3) Uiso 1 1 d D . .
H2W H -0.086(11) 0.070(3) 0.154(7) 0.20(6) Uiso 1 1 d D . .
C22 C 0.5958(7) 0.2547(5) 0.6865(5) 0.0578(18) Uani 1 1 d . . .
C23 C 0.5279(9) 0.3137(6) 0.7766(5) 0.091(3) Uani 1 1 d . . .
H23A H 0.4664 0.2719 0.7971 0.136 Uiso 1 1 calc R . .
H23B H 0.4661 0.3575 0.7652 0.136 Uiso 1 1 calc R . .
H23C H 0.6084 0.3489 0.8244 0.136 Uiso 1 1 calc R . .
C24 C 0.5656(8) 0.1566(6) 0.6480(5) 0.074(2) Uani 1 1 d . . .
H24 H 0.4999 0.1269 0.6758 0.088 Uiso 1 1 calc R . .
C25 C 0.6895(9) 0.2966(5) 0.6437(5) 0.066(2) Uani 1 1 d . . .
H25 H 0.7128 0.3627 0.6701 0.079 Uiso 1 1 calc R . .
C26 C 0.7506(8) 0.2437(4) 0.5625(5) 0.0552(17) Uani 1 1 d . . .
H26 H 0.8116 0.2743 0.5331 0.066 Uiso 1 1 calc R . .
C27 C 0.6315(7) 0.1018(5) 0.5686(5) 0.064(2) Uani 1 1 d . . .
H27 H 0.6146 0.0354 0.5452 0.076 Uiso 1 1 calc R . .
C28 C 0.7220(6) 0.1455(4) 0.5242(4) 0.0435(14) Uani 1 1 d . . .
O13 O 0.9436(6) 0.1183(4) 0.4187(4) 0.111(2) Uani 1 1 d . . .
O14 O 0.6952(8) 0.0754(5) 0.3451(4) 0.129(3) Uani 1 1 d . . .
O15 O 0.7962(7) -0.0187(4) 0.4166(5) 0.111(2) Uani 1 1 d . . .
S1 S 0.79718(18) 0.07525(11) 0.41897(12) 0.0509(4) Uani 1 1 d . . .
C7 C 0.3025(6) 0.2743(4) 0.4913(4) 0.0339(12) Uani 1 1 d . . .
C8 C 0.0155(6) 0.2274(4) 0.7377(4) 0.0335(12) Uani 1 1 d . . .
C9 C 0.2724(6) 0.5485(4) 0.7947(4) 0.0336(12) Uani 1 1 d . . .
C10 C 0.1404(6) 0.3880(4) 0.7621(4) 0.0329(12) Uani 1 1 d . . .
H10 H 0.1043 0.4127 0.8213 0.039 Uiso 1 1 calc R . .
C11 C 0.1065(6) 0.2913(4) 0.7046(4) 0.0326(12) Uani 1 1 d . . .
C12 C 0.1583(6) 0.2552(4) 0.6164(4) 0.0321(12) Uani 1 1 d . . .
H12 H 0.1354 0.1906 0.5779 0.039 Uiso 1 1 calc R . .
C13 C 0.2451(6) 0.3152(4) 0.5846(4) 0.0324(12) Uani 1 1 d . . .
C14 C 0.2791(6) 0.4115(4) 0.6416(4) 0.0355(12) Uani 1 1 d . . .
H14 H 0.3357 0.4517 0.6201 0.043 Uiso 1 1 calc R . .
C15 C 0.2286(6) 0.4479(4) 0.7309(4) 0.0322(12) Uani 1 1 d . . .
C16 C 0.3381(7) 0.6795(4) 0.9324(4) 0.0424(14) Uani 1 1 d . . .
H16A H 0.4360 0.6949 0.9688 0.051 Uiso 1 1 calc R . .
H16B H 0.2614 0.7098 0.9733 0.051 Uiso 1 1 calc R . .
C17 C 0.3440(7) 0.7096(4) 0.8494(4) 0.0460(15) Uani 1 1 d . . .
H17A H 0.2756 0.7575 0.8546 0.055 Uiso 1 1 calc R . .
H17B H 0.4463 0.7344 0.8448 0.055 Uiso 1 1 calc R . .
C18 C 0.3277(7) 0.1698(4) 0.3416(4) 0.0517(16) Uani 1 1 d . . .
H18A H 0.2638 0.1649 0.2870 0.062 Uiso 1 1 calc R . .
H18B H 0.3708 0.1099 0.3279 0.062 Uiso 1 1 calc R . .
C19 C 0.4509(7) 0.2528(4) 0.3700(4) 0.0439(14) Uani 1 1 d . . .
H19A H 0.5512 0.2313 0.3679 0.053 Uiso 1 1 calc R . .
H19B H 0.4426 0.2875 0.3296 0.053 Uiso 1 1 calc R . .
C20 C -0.0931(8) 0.0907(4) 0.7459(5) 0.0552(17) Uani 1 1 d . . .
H20A H -0.0379 0.0521 0.7707 0.066 Uiso 1 1 calc R . .
H20B H -0.1797 0.0512 0.7043 0.066 Uiso 1 1 calc R . .
C21 C -0.1430(7) 0.1770(4) 0.8247(4) 0.0467(15) Uani 1 1 d . . .
H21A H -0.2525 0.1775 0.8194 0.056 Uiso 1 1 calc R . .
H21B H -0.1111 0.1782 0.8859 0.056 Uiso 1 1 calc R . .
N1 N 0.2939(5) 0.6193(3) 0.7685(3) 0.0395(11) Uani 1 1 d . . .
H1 H 0.2807 0.6141 0.7114 0.047 Uiso 1 1 calc R . .
N2 N 0.2977(5) 0.5759(3) 0.8858(3) 0.0437(12) Uani 1 1 d . . .
H2 H 0.2914 0.5378 0.9145 0.052 Uiso 1 1 calc R . .
N3 N 0.0054(5) 0.1343(3) 0.6976(3) 0.0445(12) Uani 1 1 d . . .
H3 H 0.0508 0.1028 0.6490 0.053 Uiso 1 1 calc R . .
N4 N -0.0646(5) 0.2571(3) 0.8096(3) 0.0401(11) Uani 1 1 d . . .
H4 H -0.0707 0.3163 0.8438 0.048 Uiso 1 1 calc R . .
N5 N 0.4210(5) 0.3118(3) 0.4662(3) 0.0382(11) Uani 1 1 d . . .
H5 H 0.4748 0.3643 0.5016 0.046 Uiso 1 1 calc R . .
N6 N 0.2424(5) 0.1941(3) 0.4244(3) 0.0431(12) Uani 1 1 d . . .
H6 H 0.1629 0.1601 0.4287 0.052 Uiso 1 1 calc R . .
O2W O -0.2146(6) 0.3858(3) 0.4098(3) 0.0575(12) Uani 1 1 d D . .
O3W O -0.0715(8) 0.1919(4) 0.2590(4) 0.0884(18) Uani 1 1 d D . .
H3W H -0.133(8) 0.171(5) 0.293(5) 0.12(3) Uiso 1 1 d D . .
H4W H -0.032(11) 0.247(3) 0.274(6) 0.14(5) Uiso 1 1 d D . .
H5W H -0.122(3) 0.388(4) 0.410(4) 0.07(2) Uiso 1 1 d D . .
H6W H -0.258(6) 0.428(3) 0.457(3) 0.06(2) Uiso 1 1 d D . .
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'
Co Co 0.3050 0.6296 '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 108.5 . .
O1 C1 O3 126.3(5) . .
O1 C1 C2 117.6(5) . .
O3 C1 C2 116.0(5) . .
O2 C2 O4 125.1(5) . .
O2 C2 C1 118.9(5) . .
O4 C2 C1 116.0(5) . .
O11 C3 O9 125.8(5) . .
O11 C3 C4 121.0(5) . .
O9 C3 C4 113.1(5) . .
O12 C4 O10 126.2(5) . .
O12 C4 C3 119.7(5) . .
O10 C4 C3 114.0(5) . .
O7 C5 O5 126.0(5) . .
O7 C5 C6 120.9(6) . .
O5 C5 C6 113.1(5) . .
O8 C6 O6 126.6(5) . .
O8 C6 C5 118.6(5) . .
O6 C6 C5 114.8(5) . .
O9 Fe O10 81.48(15) . .
O9 Fe O6 98.85(16) . .
O10 Fe O6 96.38(16) . .
O9 Fe O5 179.05(16) . .
O10 Fe O5 97.58(16) . .
O6 Fe O5 81.08(15) . .
O9 Fe O4 92.89(16) . .
O10 Fe O4 92.50(16) . .
O6 Fe O4 166.20(15) . .
O5 Fe O4 87.30(16) . .
O9 Fe O3 88.72(15) . .
O10 Fe O3 167.84(16) . .
O6 Fe O3 92.22(15) . .
O5 Fe O3 92.23(16) . .
O4 Fe O3 80.75(14) . .
O1W Co O1W 180.0(3) . 2
O1W Co O2 90.9(2) . 2
O1W Co O2 89.1(2) 2 2
O1W Co O2 89.1(2) . .
O1W Co O2 90.9(2) 2 .
O2 Co O2 180.0(3) 2 .
O1W Co O1 91.4(2) . 2
O1W Co O1 88.6(2) 2 2
O2 Co O1 80.32(15) 2 2
O2 Co O1 99.68(15) . 2
O1W Co O1 88.6(2) . .
O1W Co O1 91.4(2) 2 .
O2 Co O1 99.68(15) 2 .
O2 Co O1 80.32(15) . .
O1 Co O1 180.0(2) 2 .
C1 O1 Co 111.7(4) . .
C2 O2 Co 111.5(4) . .
Co O1W H1W 120(6) . .
Co O1W H2W 105(8) . .
H1W O1W H2W 121(6) . .
C1 O3 Fe 113.3(3) . .
C2 O4 Fe 113.9(3) . .
C5 O5 Fe 115.1(3) . .
C6 O6 Fe 115.1(3) . .
C3 O9 Fe 115.5(3) . .
C4 O10 Fe 115.3(3) . .
C25 C22 C24 118.6(6) . .
C25 C22 C23 121.2(7) . .
C24 C22 C23 120.2(7) . .
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 120.9(6) . .
C22 C24 H24 119.6 . .
C27 C24 H24 119.5 . .
C22 C25 C26 121.5(7) . .
C22 C25 H25 119.3 . .
C26 C25 H25 119.3 . .
C25 C26 C28 120.2(6) . .
C25 C26 H26 119.9 . .
C28 C26 H26 119.9 . .
C28 C27 C24 119.8(6) . .
C28 C27 H27 120.1 . .
C24 C27 H27 120.1 . .
C27 C28 C26 119.0(6) . .
C27 C28 S1 119.6(5) . .
C26 C28 S1 121.4(5) . .
O13 S1 O15 113.3(4) . .
O13 S1 O14 112.0(5) . .
O15 S1 O14 110.4(5) . .
O13 S1 C28 107.9(3) . .
O15 S1 C28 107.2(3) . .
O14 S1 C28 105.5(3) . .
N5 C7 N6 112.0(5) . .
N5 C7 C13 124.3(5) . .
N6 C7 C13 123.7(5) . .
N4 C8 N3 112.4(4) . .
N4 C8 C11 123.9(5) . .
N3 C8 C11 123.7(5) . .
N1 C9 N2 112.3(5) . .
N1 C9 C15 125.1(5) . .
N2 C9 C15 122.6(5) . .
C15 C10 C11 120.0(5) . .
C15 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C12 C11 C10 120.0(5) . .
C12 C11 C8 119.8(5) . .
C10 C11 C8 120.3(5) . .
C11 C12 C13 120.1(5) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C14 C13 C12 120.1(5) . .
C14 C13 C7 120.9(4) . .
C12 C13 C7 119.0(5) . .
C15 C14 C13 120.0(5) . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C14 C15 C10 119.9(5) . .
C14 C15 C9 120.6(5) . .
C10 C15 C9 119.5(4) . .
N2 C16 C17 102.4(4) . .
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 102.6(4) . .
N1 C17 H17A 111.3 . .
C16 C17 H17A 111.3 . .
N1 C17 H17B 111.3 . .
C16 C17 H17B 111.3 . .
H17A C17 H17B 109.2 . .
N6 C18 C19 102.9(4) . .
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 102.9(4) . .
N5 C19 H19A 111.2 . .
C18 C19 H19A 111.2 . .
N5 C19 H19B 111.2 . .
C18 C19 H19B 111.2 . .
H19A C19 H19B 109.1 . .
N3 C20 C21 102.9(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 102.4(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 111.2(5) . .
C9 N1 H1 124.4 . .
C17 N1 H1 124.4 . .
C9 N2 C16 111.4(5) . .
C9 N2 H2 124.3 . .
C16 N2 H2 124.3 . .
C8 N3 C20 111.0(4) . .
C8 N3 H3 124.5 . .
C20 N3 H3 124.5 . .
C8 N4 C21 111.3(4) . .
C8 N4 H4 124.3 . .
C21 N4 H4 124.3 . .
C7 N5 C19 111.1(5) . .
C7 N5 H5 124.5 . .
C19 N5 H5 124.5 . .
C7 N6 C18 111.2(4) . .
C7 N6 H6 124.4 . .
C18 N6 H6 124.4 . .
H5W O2W H6W 121(5) . .
H3W O3W H4W 126(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1M O1M 1.5410(16) .
C1M H1MA 0.9600 .
C1M H1MB 0.9600 .
C1M H1MC 0.9600 .
O1M H1M 0.8200 .
C12M O12M 1.5407(11) .
C12M H12A 0.9600 .
C12M H12B 0.9600 .
C12M H12C 0.9600 .
O12M H12M 0.8200 .
O4W H4WA 0.8773 .
O4W H4WB 0.8634 .
C1 O1 1.241(6) .
C1 O3 1.260(6) .
C1 C2 1.531(8) .
C2 O2 1.242(6) .
C2 O4 1.265(6) .
C3 O11 1.205(6) .
C3 O9 1.282(6) .
C3 C4 1.555(7) .
C4 O12 1.218(6) .
C4 O10 1.276(6) .
C5 O7 1.208(6) .
C5 O5 1.285(7) .
C5 C6 1.553(8) .
C6 O8 1.226(7) .
C6 O6 1.268(6) .
Fe O9 1.976(4) .
Fe O10 1.979(4) .
Fe O6 1.994(4) .
Fe O5 2.002(4) .
Fe O4 2.024(4) .
Fe O3 2.049(4) .
Co O1W 2.048(5) .
Co O1W 2.048(5) 2
Co O2 2.088(4) 2
Co O2 2.088(4) .
Co O1 2.107(4) 2
Co O1 2.107(4) .
O1W H1W 0.876(12) .
O1W H2W 0.82(2) .
C22 C25 1.354(9) .
C22 C24 1.375(10) .
C22 C23 1.522(9) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 C27 1.380(9) .
C24 H24 0.9300 .
C25 C26 1.370(9) .
C25 H25 0.9300 .
C26 C28 1.377(8) .
C26 H26 0.9300 .
C27 C28 1.373(8) .
C27 H27 0.9300 .
C28 S1 1.764(6) .
O13 S1 1.405(5) .
O14 S1 1.426(6) .
O15 S1 1.421(5) .
C7 N5 1.301(6) .
C7 N6 1.307(7) .
C7 C13 1.470(7) .
C8 N4 1.298(6) .
C8 N3 1.304(6) .
C8 C11 1.472(7) .
C9 N1 1.298(6) .
C9 N2 1.310(7) .
C9 C15 1.473(7) .
C10 C15 1.393(7) .
C10 C11 1.393(7) .
C10 H10 0.9300 .
C11 C12 1.380(7) .
C12 C13 1.395(7) .
C12 H12 0.9300 .
C13 C14 1.387(7) .
C14 C15 1.388(7) .
C14 H14 0.9300 .
C16 N2 1.464(7) .
C16 C17 1.528(8) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 N1 1.473(7) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 N6 1.458(6) .
C18 C19 1.510(8) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 N5 1.462(6) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 N3 1.456(7) .
C20 C21 1.523(8) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 N4 1.460(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 .
O2W H5W 0.82(2) .
O2W H6W 0.898(14) .
O3W H3W 0.896(14) .
O3W H4W 0.82(2) .
