#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:04:36 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178834 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/88/4108880.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_4108880
loop_
_publ_author_name
'Gregory J. Halder'
'Karena W. Chapman'
'Suzanne M. Neville'
'Boujemaa Moubaraki'
'Keith S. Murray'
'Jean-François Létard'
'Cameron J. Kepert'
_publ_contact_author_address
; 
School of Chemistry
University of Sydney
NSW 2006
Australia
;
_publ_contact_author_email       c.kepert@chem.usyd.edu.au
_publ_contact_author_fax         +61-2-9351-3329
_publ_contact_author_name        'Prof. Cameron J. Kepert'
_publ_contact_author_phone       +61-2-9351-5741
_publ_section_title
;
 Elucidating the Mechanism of a Two-Step Spin Transition in a Nanoporous
 Metal-Organic Framework
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17552
_journal_page_last               17562
_journal_paper_doi               10.1021/ja8068038
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C26 H24 Fe N6 S2, 3(C3 H6 O)'
_chemical_formula_sum            'C35 H42 Fe N6 O3 S2'
_chemical_formula_weight         714.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.114(3)
_cell_length_b                   15.101(3)
_cell_length_c                   16.842(3)
_cell_measurement_reflns_used    6088
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.419
_cell_volume                     3844.0(13)
_computing_cell_refinement       'SMART (BrukerAXS, 1997)'
_computing_data_collection       'SMART (BrukerAXS, 1997)'
_computing_data_reduction        'SAINT+ (BrukerAXS, 1997)'
_computing_molecular_graphics    'XPMA/ZORTEP, Webalb Viewer Pro 3.7'
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker AXS 1000 CCD'
_diffrn_measurement_method       ω
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33782
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.21
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         286
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Bruker 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       'rectangular rods'
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         8918
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0865
_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)+(0.0154P)²+14.4588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1712
_refine_ls_wR_factor_ref         0.1782
_reflns_number_gt                7920
_reflns_number_total             8918
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8068038_si_002_2.cif
_cod_data_source_block           SCOF-4(Ac)-150
_cod_original_cell_volume        3844.0(14)
_cod_database_code               4108880
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -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 0.5000 0.0000 0.50275(11) 0.0347(3) Uani 1 2 d S . .
Fe2 Fe 0.0000 0.5000 0.00064(9) 0.0221(2) Uani 1 2 d S . .
S25 S 0.6943(3) 0.2531(3) 0.5077(3) 0.0943(13) Uani 1 1 d . . .
S26 S 0.25463(18) 0.6968(2) 0.0056(2) 0.0621(8) Uani 1 1 d . . .
N25 N 0.5912(5) 0.1062(5) 0.5030(5) 0.0347(8) Uani 1 1 d U . .
N26 N 0.0950(5) 0.6007(5) 0.0004(5) 0.0347(8) Uani 1 1 d . . .
C25 C 0.6336(5) 0.1640(5) 0.5008(5) 0.0307(9) Uani 1 1 d . . .
C26 C 0.1661(5) 0.6416(5) 0.0088(5) 0.0307(9) Uani 1 1 d . . .
N1 N 0.4191(4) 0.0648(4) 0.4096(3) 0.0281(5) Uani 1 1 d DU . .
C1 C 0.4517(5) 0.1164(6) 0.3504(4) 0.0393(5) Uani 1 1 d D . .
H1 H 0.5137 0.1266 0.3503 0.047 Uiso 1 1 calc R . .
C2 C 0.4020(6) 0.1565(7) 0.2885(5) 0.0464(7) Uani 1 1 d D . .
H2 H 0.4293 0.1864 0.2454 0.056 Uiso 1 1 calc R . .
C3 C 0.3124(6) 0.1493(6) 0.2951(5) 0.0401(9) Uani 1 1 d D . .
C4 C 0.2765(6) 0.1005(6) 0.3557(5) 0.0464(7) Uani 1 1 d D . .
H4 H 0.2142 0.0932 0.3592 0.056 Uiso 1 1 calc R . .
C5 C 0.3305(4) 0.0627(6) 0.4106(5) 0.0393(5) Uani 1 1 d D . .
H5 H 0.3031 0.0322 0.4533 0.047 Uiso 1 1 calc R . .
N3 N -0.0714(5) 0.5680(4) -0.0935(4) 0.0281(5) Uani 1 1 d D . .
C13 C -0.0594(6) 0.6599(5) -0.0987(5) 0.0393(5) Uani 1 1 d D . .
H13 H -0.0219 0.6884 -0.0613 0.047 Uiso 1 1 calc R . .
C14 C -0.1012(7) 0.7114(6) -0.1576(5) 0.0464(7) Uani 1 1 d D . .
H14 H -0.0941 0.7738 -0.1607 0.056 Uiso 1 1 calc R . .
C15 C -0.1542(7) 0.6638(5) -0.2117(5) 0.0401(9) Uani 1 1 d D . .
C16 C -0.1619(7) 0.5766(5) -0.2056(5) 0.0464(7) Uani 1 1 d D . .
H16 H -0.1974 0.5458 -0.2431 0.056 Uiso 1 1 calc R . .
C17 C -0.1189(6) 0.5280(5) -0.1454(5) 0.0393(5) Uani 1 1 d D . .
H17 H -0.1250 0.4654 -0.1434 0.047 Uiso 1 1 calc R . .
N4 N -0.4349(5) 0.9182(4) -0.4069(4) 0.0281(5) Uani 1 1 d D . .
C18 C -0.3949(6) 0.9573(6) -0.3422(5) 0.0393(5) Uani 1 1 d D . .
H18 H -0.3986 1.0198 -0.3374 0.047 Uiso 1 1 calc R . .
C19 C -0.3494(7) 0.9109(6) -0.2831(5) 0.0464(7) Uani 1 1 d D . .
H19 H -0.3274 0.9410 -0.2377 0.056 Uiso 1 1 calc R . .
C20 C -0.3364(7) 0.8194(5) -0.2915(5) 0.0401(9) Uani 1 1 d D . .
C21 C -0.3782(7) 0.7861(6) -0.3565(5) 0.0464(7) Uani 1 1 d D . .
H21 H -0.3714 0.7244 -0.3658 0.056 Uiso 1 1 calc R . .
C22 C -0.4297(6) 0.8325(5) -0.4107(5) 0.0393(5) Uani 1 1 d D . .
H22 H -0.4613 0.8014 -0.4507 0.047 Uiso 1 1 calc R . .
C23 C -0.2038(10) 0.7259(7) -0.2737(6) 0.0617(14) Uani 1 1 d . . .
H23A H -0.1641 0.7742 -0.2912 0.074 Uiso 1 1 calc R . .
H23B H -0.2217 0.6912 -0.3209 0.074 Uiso 1 1 calc R . .
C24 C -0.2832(9) 0.7631(6) -0.2337(6) 0.0617(14) Uani 1 1 d . . .
H24A H -0.2645 0.7998 -0.1880 0.074 Uiso 1 1 calc R . .
H24B H -0.3205 0.7142 -0.2134 0.074 Uiso 1 1 calc R . .
N2 N 0.0714(5) 0.4208(4) 0.0927(4) 0.0281(5) Uani 1 1 d D . .
C6 C 0.1609(5) 0.4173(6) 0.0826(5) 0.0393(5) Uani 1 1 d D . .
H6 H 0.1855 0.4417 0.0355 0.047 Uiso 1 1 calc R . .
C7 C 0.2182(7) 0.3791(6) 0.1386(5) 0.0464(7) Uani 1 1 d D . .
H7 H 0.2806 0.3804 0.1324 0.056 Uiso 1 1 calc R . .
C8 C 0.1774(6) 0.3387(6) 0.2049(5) 0.0401(9) Uani 1 1 d D . .
C9 C 0.0888(6) 0.3349(6) 0.2054(5) 0.0464(7) Uani 1 1 d D . .
H9 H 0.0609 0.2981 0.2437 0.056 Uiso 1 1 calc R . .
C10 C 0.0356(6) 0.3821(6) 0.1527(5) 0.0393(5) Uani 1 1 d D . .
H10 H -0.0264 0.3856 0.1610 0.047 Uiso 1 1 calc R . .
C11 C 0.2649(9) 0.2008(7) 0.2348(6) 0.0617(14) Uani 1 1 d . . .
H11A H 0.2114 0.1677 0.2183 0.074 Uiso 1 1 calc R . .
H11B H 0.3032 0.2078 0.1875 0.074 Uiso 1 1 calc R . .
C12 C 0.2369(5) 0.2941(4) 0.2654(4) 0.0617(14) Uani 1 1 d . . .
H12A H 0.2052 0.2882 0.3166 0.074 Uiso 1 1 calc R . .
H12B H 0.2903 0.3309 0.2745 0.074 Uiso 1 1 calc R . .
O50A O 0.0445(5) -0.0780(4) 0.6571(4) 0.094(4) Uiso 0.517(9) 1 d PRD A 1
C50A C 0.0837(5) -0.0700(4) 0.5921(4) 0.040(3) Uiso 0.517(9) 1 d PRD A 1
C51A C 0.1641(5) -0.0151(4) 0.5878(4) 0.085(4) Uiso 0.517(9) 1 d PRD A 1
H51A H 0.1635 0.0283 0.6311 0.128 Uiso 0.517(9) 1 calc PR A 1
H51B H 0.1657 0.0160 0.5367 0.128 Uiso 0.517(9) 1 calc PR A 1
H51C H 0.2165 -0.0529 0.5928 0.128 Uiso 0.517(9) 1 calc PR A 1
C52A C 0.0587(10) -0.1424(8) 0.5380(7) 0.092(4) Uiso 0.517(9) 1 d PD A 1
H52A H 0.0019 -0.1675 0.5548 0.138 Uiso 0.517(9) 1 calc PR A 1
H52B H 0.1042 -0.1886 0.5394 0.138 Uiso 0.517(9) 1 calc PR A 1
H52C H 0.0534 -0.1193 0.4838 0.138 Uiso 0.517(9) 1 calc PR A 1
O50B O 0.1261(14) -0.0342(13) 0.4669(9) 0.094(4) Uiso 0.483(9) 1 d PD A 2
C50B C 0.1029(11) -0.0558(10) 0.5386(9) 0.040(3) Uiso 0.483(9) 1 d PD A 2
C51B C 0.1641(5) -0.0151(4) 0.5878(4) 0.085(4) Uiso 0.483(9) 1 d PD A 2
H51D H 0.1751 0.0454 0.5690 0.128 Uiso 0.483(9) 1 calc PR A 2
H51E H 0.2195 -0.0487 0.5871 0.128 Uiso 0.483(9) 1 calc PR A 2
H51F H 0.1409 -0.0130 0.6421 0.128 Uiso 0.483(9) 1 calc PR A 2
C52B C 0.0587(10) -0.1424(8) 0.5380(7) 0.092(4) Uiso 0.483(9) 1 d PD A 2
H52D H 0.0113 -0.1421 0.4983 0.138 Uiso 0.483(9) 1 calc PR A 2
H52E H 0.0336 -0.1543 0.5906 0.138 Uiso 0.483(9) 1 calc PR A 2
H52F H 0.1018 -0.1886 0.5247 0.138 Uiso 0.483(9) 1 calc PR A 2
O40A O -0.0389(12) 0.0599(12) -0.0210(9) 0.101(4) Uiso 0.531(10) 1 d PD B 3
C40A C -0.0711(15) 0.1039(19) 0.0370(15) 0.109(9) Uiso 0.531(10) 1 d PD B 3
C41A C -0.0025(12) 0.1588(12) 0.0572(10) 0.127(6) Uiso 0.531(10) 1 d PD B 3
H41A H 0.0462 0.1508 0.0195 0.191 Uiso 0.531(10) 1 calc PR B 3
H41B H 0.0180 0.1443 0.1109 0.191 Uiso 0.531(10) 1 calc PR B 3
H41C H -0.0227 0.2204 0.0558 0.191 Uiso 0.531(10) 1 calc PR B 3
C42A C -0.1478(10) 0.0628(11) 0.0710(9) 0.103(5) Uiso 0.531(10) 1 d PD B 3
H42A H -0.1673 0.0141 0.0367 0.155 Uiso 0.531(10) 1 calc PR B 3
H42B H -0.1954 0.1065 0.0757 0.155 Uiso 0.531(10) 1 calc PR B 3
H42C H -0.1331 0.0396 0.1237 0.155 Uiso 0.531(10) 1 calc PR B 3
O40B O -0.0275(14) 0.0557(14) 0.1434(12) 0.101(4) Uiso 0.469(10) 1 d PD B 4
C40B C -0.0627(15) 0.098(2) 0.0866(18) 0.109(9) Uiso 0.469(10) 1 d PD B 4
C41B C -0.0025(12) 0.1588(12) 0.0572(10) 0.127(6) Uiso 0.469(10) 1 d PD B 4
H41D H 0.0534 0.1534 0.0863 0.191 Uiso 0.469(10) 1 calc PR B 4
H41E H -0.0261 0.2188 0.0638 0.191 Uiso 0.469(10) 1 calc PR B 4
H41F H 0.0078 0.1471 0.0008 0.191 Uiso 0.469(10) 1 calc PR B 4
C42B C -0.1478(10) 0.0628(11) 0.0710(9) 0.103(5) Uiso 0.469(10) 1 d PD B 4
H42D H -0.1572 0.0099 0.1036 0.155 Uiso 0.469(10) 1 calc PR B 4
H42E H -0.1521 0.0468 0.0147 0.155 Uiso 0.469(10) 1 calc PR B 4
H42F H -0.1929 0.1072 0.0837 0.155 Uiso 0.469(10) 1 calc PR B 4
O30 O 0.5478(13) 0.6231(13) 0.2122(12) 0.091(6) Uiso 0.50 1 d P . .
C30 C 0.5084(19) 0.5518(16) 0.1991(15) 0.072(4) Uiso 0.50 1 d P . .
C31 C 0.4127(9) 0.5348(10) 0.1790(9) 0.082(4) Uiso 1 1 d . . .
H31A H 0.3773 0.5869 0.1930 0.123 Uiso 1 1 calc R . .
H31B H 0.3915 0.4834 0.2089 0.123 Uiso 1 1 calc R . .
H31C H 0.4071 0.5232 0.1220 0.123 Uiso 1 1 calc R . .
O60 O 0.1299(9) -0.0577(12) 0.3237(11) 0.088(6) Uiso 0.50 1 d PD . .
C60 C 0.0589(12) -0.0253(11) 0.3154(17) 0.072(4) Uiso 0.50 1 d PD . .
C61 C -0.0288(8) -0.0689(9) 0.3106(10) 0.088(5) Uiso 1 1 d D . .
H61A H -0.0211 -0.1333 0.3102 0.131 Uiso 1 1 calc R . .
H61B H -0.0589 -0.0503 0.2619 0.131 Uiso 1 1 calc R . .
H61C H -0.0645 -0.0518 0.3567 0.131 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'
S S 0.1246 0.1234 '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
N25 Fe1 N25 179.8(5) 2_655 .
N25 Fe1 N4 97.7(3) 2_655 2_566
N25 Fe1 N4 82.2(3) . 2_566
N25 Fe1 N4 82.2(3) 2_655 1_646
N25 Fe1 N4 97.7(3) . 1_646
N4 Fe1 N4 92.2(3) 2_566 1_646
N25 Fe1 N1 91.5(3) 2_655 2_655
N25 Fe1 N1 88.7(3) . 2_655
N4 Fe1 N1 170.8(2) 2_566 2_655
N4 Fe1 N1 89.70(19) 1_646 2_655
N25 Fe1 N1 88.7(3) 2_655 .
N25 Fe1 N1 91.5(3) . .
N4 Fe1 N1 89.70(19) 2_566 .
N4 Fe1 N1 170.8(2) 1_646 .
N1 Fe1 N1 89.9(3) 2_655 .
N26 Fe2 N26 179.8(5) 2_565 .
N26 Fe2 N3 89.8(3) 2_565 2_565
N26 Fe2 N3 90.1(3) . 2_565
N26 Fe2 N3 90.1(3) 2_565 .
N26 Fe2 N3 89.8(3) . .
N3 Fe2 N3 86.5(4) 2_565 .
N26 Fe2 N2 93.4(3) 2_565 2_565
N26 Fe2 N2 86.8(3) . 2_565
N3 Fe2 N2 175.8(3) 2_565 2_565
N3 Fe2 N2 90.73(19) . 2_565
N26 Fe2 N2 86.8(3) 2_565 .
N26 Fe2 N2 93.4(3) . .
N3 Fe2 N2 90.73(19) 2_565 .
N3 Fe2 N2 175.8(3) . .
N2 Fe2 N2 92.2(3) 2_565 .
C25 N25 Fe1 175.1(8) . .
C26 N26 Fe2 162.0(7) . .
N25 C25 S25 173.6(9) . .
N26 C26 S26 171.2(8) . .
C5 N1 C1 112.7(6) . .
C5 N1 Fe1 122.1(5) . .
C1 N1 Fe1 125.0(5) . .
N1 C1 C2 126.3(7) . .
N1 C1 H1 116.8 . .
C2 C1 H1 116.8 . .
C3 C2 C1 115.5(7) . .
C3 C2 H2 122.2 . .
C1 C2 H2 122.2 . .
C2 C3 C4 119.9(7) . .
C2 C3 C11 112.8(9) . .
C4 C3 C11 127.3(9) . .
C5 C4 C3 119.6(8) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
N1 C5 C4 125.5(8) . .
N1 C5 H5 117.2 . .
C4 C5 H5 117.2 . .
C17 N3 C13 119.7(7) . .
C17 N3 Fe2 123.5(5) . .
C13 N3 Fe2 116.6(5) . .
N3 C13 C14 122.1(8) . .
N3 C13 H13 118.9 . .
C14 C13 H13 118.9 . .
C13 C14 C15 115.3(7) . .
C13 C14 H14 122.3 . .
C15 C14 H14 122.3 . .
C16 C15 C14 120.4(7) . .
C16 C15 C23 126.5(9) . .
C14 C15 C23 113.0(7) . .
C15 C16 C17 122.1(9) . .
C15 C16 H16 118.9 . .
C17 C16 H16 118.9 . .
N3 C17 C16 120.2(8) . .
N3 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C22 N4 C18 116.0(7) . .
C22 N4 Fe1 123.7(5) . 1_464
C18 N4 Fe1 120.2(5) . 1_464
N4 C18 C19 124.3(8) . .
N4 C18 H18 117.8 . .
C19 C18 H18 117.8 . .
C18 C19 C20 119.4(8) . .
C18 C19 H19 120.3 . .
C20 C19 H19 120.3 . .
C21 C20 C19 112.4(7) . .
C21 C20 C24 123.5(8) . .
C19 C20 C24 124.0(8) . .
C20 C21 C22 127.0(8) . .
C20 C21 H21 116.5 . .
C22 C21 H21 116.5 . .
N4 C22 C21 120.3(8) . .
N4 C22 H22 119.8 . .
C21 C22 H22 119.8 . .
C24 C23 C15 107.8(8) . .
C24 C23 H23A 110.1 . .
C15 C23 H23A 110.1 . .
C24 C23 H23B 110.1 . .
C15 C23 H23B 110.1 . .
H23A C23 H23B 108.5 . .
C23 C24 C20 110.4(8) . .
C23 C24 H24A 109.6 . .
C20 C24 H24A 109.6 . .
C23 C24 H24B 109.6 . .
C20 C24 H24B 109.6 . .
H24A C24 H24B 108.1 . .
C10 N2 C6 119.8(7) . .
C10 N2 Fe2 125.8(6) . .
C6 N2 Fe2 114.4(5) . .
N2 C6 C7 122.9(8) . .
N2 C6 H6 118.5 . .
C7 C6 H6 118.5 . .
C6 C7 C8 116.0(8) . .
C6 C7 H7 122.0 . .
C8 C7 H7 122.0 . .
C9 C8 C7 117.4(7) . .
C9 C8 C12 124.6(8) . .
C7 C8 C12 117.6(8) . .
C8 C9 C10 123.4(8) . .
C8 C9 H9 118.3 . .
C10 C9 H9 118.3 . .
N2 C10 C9 119.3(8) . .
N2 C10 H10 120.3 . .
C9 C10 H10 120.3 . .
C3 C11 C12 112.5(7) . .
C3 C11 H11A 109.1 . .
C12 C11 H11A 109.1 . .
C3 C11 H11B 109.1 . .
C12 C11 H11B 109.1 . .
H11A C11 H11B 107.8 . .
C8 C12 C11 109.8(6) . .
C8 C12 H12A 109.7 . .
C11 C12 H12A 109.7 . .
C8 C12 H12B 109.7 . .
C11 C12 H12B 109.7 . .
H12A C12 H12B 108.2 . .
O50A C50A C52A 110.4(5) . .
O50A C50A C51A 119.2 . .
C52A C50A C51A 126.9(6) . .
C50A C51A H51A 109.5 . .
C50A C51A H51B 109.5 . .
H51A C51A H51B 109.5 . .
C50A C51A H51C 109.5 . .
H51A C51A H51C 109.5 . .
H51B C51A H51C 109.5 . .
C50A C52A H52A 109.5 . .
C50A C52A H52B 109.5 . .
H52A C52A H52B 109.5 . .
C50A C52A H52C 109.5 . .
H52A C52A H52C 109.5 . .
H52B C52A H52C 109.5 . .
O40A C40A C41A 102.5(16) . .
O40A C40A C42A 112.8(17) . .
C41A C40A C42A 140.7(18) . .
C40A C41A H41A 109.5 . .
C40A C41A H41B 109.5 . .
H41A C41A H41B 109.5 . .
C40A C41A H41C 109.5 . .
H41A C41A H41C 109.5 . .
H41B C41A H41C 109.5 . .
C40A C42A H42A 109.5 . .
C40A C42A H42B 109.5 . .
H42A C42A H42B 109.5 . .
C40A C42A H42C 109.5 . .
H42A C42A H42C 109.5 . .
H42B C42A H42C 109.5 . .
O30 C30 C31 130(2) . .
O30 C30 C31 110(2) . 2_665
C31 C30 C31 118.0(17) . 2_665
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O60 C60 C61 129.2(17) . .
O60 C60 C61 132.3(17) . 2
C61 C60 C61 98.4(16) . 2
C60 C61 H61A 109.5 . .
C60 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C60 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N25 2.114(7) 2_655
Fe1 N25 2.114(7) .
Fe1 N4 2.193(6) 2_566
Fe1 N4 2.193(6) 1_646
Fe1 N1 2.217(6) 2_655
Fe1 N1 2.217(6) .
Fe2 N26 2.091(6) 2_565
Fe2 N26 2.092(6) .
Fe2 N3 2.175(6) 2_565
Fe2 N3 2.175(6) .
Fe2 N2 2.236(6) 2_565
Fe2 N2 2.236(6) .
S25 C25 1.632(9) .
S26 C26 1.578(9) .
N25 C25 1.084(11) .
N26 C26 1.247(11) .
N1 C5 1.341(5) .
N1 C1 1.357(4) .
C1 C2 1.421(9) .
C1 H1 0.9500 .
C2 C3 1.363(11) .
C2 H2 0.9500 .
C3 C4 1.370(10) .
C3 C11 1.467(11) .
C4 C5 1.360(9) .
C4 H4 0.9500 .
C5 H5 0.9500 .
N3 C17 1.283(9) .
N3 C13 1.402(9) .
C13 C14 1.410(9) .
C13 H13 0.9500 .
C14 C15 1.411(11) .
C14 H14 0.9500 .
C15 C16 1.326(10) .
C15 C23 1.591(11) .
C16 C17 1.410(9) .
C16 H16 0.9500 .
C17 H17 0.9500 .
N4 C22 1.297(9) .
N4 C18 1.379(9) .
N4 Fe1 2.193(6) 1_464
C18 C19 1.398(9) .
C18 H18 0.9500 .
C19 C20 1.402(10) .
C19 H19 0.9500 .
C20 C21 1.360(11) .
C20 C24 1.523(11) .
C21 C22 1.390(9) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C24 1.486(16) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
N2 C10 1.288(9) .
N2 C6 1.363(10) .
C6 C7 1.405(10) .
C6 H6 0.9500 .
C7 C8 1.413(11) .
C7 H7 0.9500 .
C8 C9 1.340(12) .
C8 C12 1.518(9) .
C9 C10 1.394(9) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.560(11) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
O50A C50A 1.2510 .
C50A C52A 1.472(10) .
C50A C51A 1.4730 .
C51A H51A 0.9800 .
C51A H51B 0.9800 .
C51A H51C 0.9800 .
C52A H52A 0.9800 .
C52A H52B 0.9800 .
C52A H52C 0.9800 .
O50B C50B 1.300(14) .
O40A C40A 1.279(16) .
C40A C41A 1.370(15) .
C40A C42A 1.433(16) .
C41A H41A 0.9800 .
C41A H41B 0.9800 .
C41A H41C 0.9800 .
C42A H42A 0.9800 .
C42A H42B 0.9800 .
C42A H42C 0.9800 .
O40B C40B 1.268(16) .
O30 C30 1.25(3) .
C30 C31 1.51(3) .
C30 C31 1.80(3) 2_665
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
O60 C60 1.187(15) .
C60 C61 1.482(16) .
C60 C61 1.496(16) 2
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C5 N1 N4 C22 74.6(8) 1_646 1_646
C6 N2 N3 C13 -68.1(8) . .
