#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:21:52 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179057 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/19/4301970.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_4301970
loop_
_publ_author_name
'Ishtvan Boldog'
'Francisco J. Muñoz-Lara'
'Ana B. Gaspar'
'M. Carmen Muñoz'
'Maksym Seredyuk'
'José A. Real'
_publ_section_title
;
Polynuclear Spin Crossover Complexes: Synthesis, Structure, and Magnetic
Behavior of [Fe4(μ-CN)4(phen)4(L)2)]4+ Squares
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3710
_journal_page_last               3719
_journal_paper_doi               10.1021/ic802306r
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C90 H72 F24 Fe4 N20 P4'
_chemical_formula_weight         2236.96
_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                 114.322(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.1810(11)
_cell_length_b                   12.5580(5)
_cell_length_c                   30.4720(18)
_cell_measurement_temperature    293(2)
_cell_volume                     10175.5(8)
_computing_cell_refinement       'HKL DENZO'
_computing_data_collection       COLLECT
_computing_data_reduction        'HKL DENZO and SCALEPACK'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0847
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8526
_diffrn_reflns_theta_full        19.80
_diffrn_reflns_theta_max         19.80
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.720
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             4528
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.836
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         4559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.836
_refine_ls_R_factor_all          0.1678
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1432P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.2241
_reflns_number_gt                2076
_reflns_number_total             4559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802306r_si_001_4.cif
_cod_data_source_block           2-293K
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4301970
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.13341(6) 0.64238(12) 0.27869(6) 0.0565(6) Uani 1 1 d . . .
Fe2 Fe -0.02756(6) 0.64010(13) 0.12433(6) 0.0661(7) Uani 1 1 d . . .
N1 N 0.1368(4) 0.4885(7) 0.2921(4) 0.057(3) Uani 1 1 d . . .
N2 N 0.1955(4) 0.6434(9) 0.3395(3) 0.059(3) Uani 1 1 d . . .
N3 N 0.1372(4) 0.7964(7) 0.2678(4) 0.058(3) Uani 1 1 d . . .
N4 N 0.1732(3) 0.6337(12) 0.2387(3) 0.058(3) Uani 1 1 d . . .
N5 N 0.0370(4) 0.6264(8) 0.1857(3) 0.061(3) Uani 1 1 d . . .
N6 N 0.0733(4) 0.6670(8) 0.3396(4) 0.067(3) Uani 1 1 d . . .
N7 N -0.0721(5) 0.4889(10) 0.0965(5) 0.078(3) Uani 1 1 d . . .
N8 N -0.0867(4) 0.6786(9) 0.0513(4) 0.081(3) Uani 1 1 d . . .
N9 N 0.0133(6) 0.6114(9) 0.0784(5) 0.081(3) Uani 1 1 d . . .
N10 N -0.0122(6) 0.8093(9) 0.1137(5) 0.084(3) Uani 1 1 d . . .
C1 C 0.1070(5) 0.4105(12) 0.2667(5) 0.070(4) Uani 1 1 d . . .
H1 H 0.0808 0.4263 0.2372 0.120(9) Uiso 1 1 calc R . .
C2 C 0.1140(6) 0.3057(11) 0.2831(6) 0.091(5) Uani 1 1 d . . .
H2 H 0.0933 0.2523 0.2640 0.120(9) Uiso 1 1 calc R . .
C3 C 0.1506(7) 0.2810(12) 0.3265(6) 0.085(4) Uani 1 1 d . . .
H3 H 0.1545 0.2111 0.3376 0.120(9) Uiso 1 1 calc R . .
C4 C 0.1822(5) 0.3597(12) 0.3542(5) 0.064(4) Uani 1 1 d . . .
C5 C 0.1746(5) 0.4637(11) 0.3355(5) 0.054(3) Uani 1 1 d . . .
C6 C 0.2223(6) 0.3403(11) 0.4007(6) 0.072(4) Uani 1 1 d . . .
H6 H 0.2272 0.2723 0.4139 0.120(9) Uiso 1 1 calc R . .
C7 C 0.2525(5) 0.4201(14) 0.4250(4) 0.075(4) Uani 1 1 d . . .
H7 H 0.2786 0.4061 0.4547 0.120(9) Uiso 1 1 calc R . .
C8 C 0.2456(5) 0.5269(11) 0.4064(5) 0.061(3) Uani 1 1 d . . .
C9 C 0.2062(5) 0.5463(11) 0.3615(5) 0.055(3) Uani 1 1 d . . .
C10 C 0.2739(5) 0.6127(14) 0.4303(5) 0.089(4) Uani 1 1 d . . .
H10 H 0.3001 0.6029 0.4604 0.120(9) Uiso 1 1 calc R . .
C11 C 0.2646(6) 0.7115(12) 0.4108(6) 0.089(4) Uani 1 1 d . . .
H11 H 0.2832 0.7702 0.4273 0.120(9) Uiso 1 1 calc R . .
C12 C 0.2249(6) 0.7217(12) 0.3640(6) 0.079(4) Uani 1 1 d . . .
H12 H 0.2193 0.7887 0.3497 0.120(9) Uiso 1 1 calc R . .
C13 C 0.1178(5) 0.8757(12) 0.2841(4) 0.072(4) Uani 1 1 d . . .
H13 H 0.1002 0.8599 0.3027 0.120(9) Uiso 1 1 calc R . .
C14 C 0.1234(6) 0.9818(12) 0.2734(6) 0.088(4) Uani 1 1 d . . .
H14 H 0.1101 1.0358 0.2856 0.120(9) Uiso 1 1 calc R . .
C15 C 0.1488(6) 1.0073(14) 0.2448(6) 0.097(5) Uani 1 1 d . . .
H15 H 0.1523 1.0779 0.2376 0.120(9) Uiso 1 1 calc R . .
C16 C 0.1694(5) 0.9239(14) 0.2268(5) 0.076(4) Uani 1 1 d . . .
C17 C 0.1619(5) 0.8191(12) 0.2403(5) 0.058(3) Uani 1 1 d . . .
C18 C 0.1935(6) 0.9371(15) 0.1954(6) 0.100(5) Uani 1 1 d . . .
H18 H 0.1972 1.0051 0.1852 0.120(9) Uiso 1 1 calc R . .
C19 C 0.2114(6) 0.852(2) 0.1797(6) 0.109(6) Uani 1 1 d . . .
H19 H 0.2281 0.8625 0.1598 0.120(9) Uiso 1 1 calc R . .
C20 C 0.2049(6) 0.7473(15) 0.1934(6) 0.084(5) Uani 1 1 d . . .
C21 C 0.1813(5) 0.7300(14) 0.2248(5) 0.063(4) Uani 1 1 d . . .
C22 C 0.2222(5) 0.6573(18) 0.1774(6) 0.097(5) Uani 1 1 d . . .
H22 H 0.2381 0.6642 0.1567 0.120(9) Uiso 1 1 calc R . .
C23 C 0.2151(5) 0.5620(14) 0.1926(6) 0.085(4) Uani 1 1 d . . .
H23 H 0.2275 0.5022 0.1831 0.120(9) Uiso 1 1 calc R . .
C24 C 0.1894(5) 0.5481(12) 0.2228(5) 0.074(4) Uani 1 1 d . . .
H24 H 0.1838 0.4800 0.2315 0.120(9) Uiso 1 1 calc R . .
C25 C 0.0725(5) 0.6320(8) 0.2211(5) 0.057(3) Uani 1 1 d . . .
C26 C 0.0951(4) 0.6603(8) 0.3160(4) 0.053(3) Uani 1 1 d . . .
C27 C -0.0595(6) 0.3880(15) 0.1121(6) 0.086(4) Uani 1 1 d . . .
C28 C -0.0907(8) 0.3016(13) 0.0918(7) 0.098(5) Uani 1 1 d . . .
H28 H -0.0809 0.2328 0.1031 0.120(9) Uiso 1 1 calc R . .
C29 C -0.1373(9) 0.3212(17) 0.0537(8) 0.123(7) Uani 1 1 d . . .
H29 H -0.1591 0.2649 0.0395 0.120(9) Uiso 1 1 calc R . .
C30 C -0.1510(6) 0.4220(19) 0.0374(6) 0.098(5) Uani 1 1 d . . .
H30 H -0.1820 0.4356 0.0123 0.120(9) Uiso 1 1 calc R . .
C31 C -0.1177(8) 0.5039(15) 0.0590(7) 0.093(5) Uani 1 1 d . . .
C32 C -0.1320(5) 0.6186(15) 0.0454(5) 0.106(5) Uani 1 1 d . . .
H32A H -0.1565 0.6228 0.0122 0.120(9) Uiso 1 1 calc R . .
H32B H -0.1470 0.6487 0.0657 0.120(9) Uiso 1 1 calc R . .
C33 C -0.0691(6) 0.6516(12) 0.0130(5) 0.103(5) Uani 1 1 d . . .
H33A H -0.0800 0.7068 -0.0115 0.120(9) Uiso 1 1 calc R . .
H33B H -0.0844 0.5851 -0.0022 0.120(9) Uiso 1 1 calc R . .
C34 C -0.0129(6) 0.6411(11) 0.0325(7) 0.089(4) Uani 1 1 d . . .
C35 C 0.0105(9) 0.6551(13) 0.0001(6) 0.123(6) Uani 1 1 d . . .
H35 H -0.0074 0.6750 -0.0319 0.120(9) Uiso 1 1 calc R . .
C36 C 0.0618(10) 0.6369(17) 0.0199(10) 0.150(8) Uani 1 1 d . . .
H36 H 0.0794 0.6477 0.0008 0.120(9) Uiso 1 1 calc R . .
C37 C 0.0879(8) 0.6033(17) 0.0668(9) 0.143(7) Uani 1 1 d . . .
H37 H 0.1221 0.5882 0.0794 0.120(9) Uiso 1 1 calc R . .
C38 C 0.0607(8) 0.5938(12) 0.0932(6) 0.102(5) Uani 1 1 d . . .
H38 H 0.0778 0.5724 0.1250 0.120(9) Uiso 1 1 calc R . .
C39 C -0.0968(6) 0.7945(12) 0.0519(6) 0.120(6) Uani 1 1 d . . .
H39A H -0.1177 0.8069 0.0692 0.120(9) Uiso 1 1 calc R . .
H39B H -0.1148 0.8197 0.0191 0.120(9) Uiso 1 1 calc R . .
C40 C -0.0479(7) 0.8553(15) 0.0758(7) 0.104(5) Uani 1 1 d . . .
C41 C -0.0419(10) 0.954(2) 0.0581(9) 0.170(9) Uani 1 1 d . . .
H41 H -0.0664 0.9813 0.0298 0.120(9) Uiso 1 1 calc R . .
C42 C 0.0010(13) 1.0093(18) 0.0836(10) 0.203(12) Uani 1 1 d . . .
H42 H 0.0046 1.0784 0.0745 0.120(9) Uiso 1 1 calc R . .
C43 C 0.0373(8) 0.9652(16) 0.1209(8) 0.156(8) Uani 1 1 d . . .
H43 H 0.0673 1.0016 0.1375 0.120(9) Uiso 1 1 calc R . .
C44 C 0.0304(7) 0.8652(15) 0.1349(6) 0.104(5) Uani 1 1 d . . .
H44 H 0.0568 0.8343 0.1607 0.120(9) Uiso 1 1 calc R . .
C45 C -0.0108(5) 0.3734(11) 0.1548(5) 0.108(5) Uani 1 1 d . . .
H45A H 0.0057 0.4410 0.1642 0.120(9) Uiso 1 1 calc R . .
H45B H 0.0102 0.3257 0.1467 0.120(9) Uiso 1 1 calc R . .
H45C H -0.0170 0.3441 0.1809 0.120(9) Uiso 1 1 calc R . .
P1 P 0.3041(2) 0.5047(3) 0.07494(16) 0.1011(15) Uani 1 1 d . . .
F1 F 0.2756(4) 0.6077(6) 0.0466(3) 0.145(4) Uani 1 1 d . . .
F2 F 0.3341(4) 0.4996(7) 0.0408(3) 0.143(3) Uani 1 1 d . . .
F3 F 0.3314(4) 0.4020(7) 0.1018(3) 0.152(4) Uani 1 1 d . . .
F4 F 0.2782(5) 0.5122(10) 0.1095(4) 0.201(5) Uani 1 1 d . . .
F5 F 0.3482(4) 0.5734(8) 0.1102(4) 0.172(4) Uani 1 1 d . . .
F6 F 0.2620(4) 0.4387(7) 0.0379(4) 0.174(5) Uani 1 1 d . . .
P2 P 0.1271(2) 0.2665(3) 0.1425(2) 0.1113(16) Uani 1 1 d . . .
F7 F 0.1424(7) 0.1644(9) 0.1285(7) 0.279(9) Uani 1 1 d . . .
F8 F 0.1012(5) 0.2015(8) 0.1694(4) 0.182(5) Uani 1 1 d . . .
F9 F 0.1124(4) 0.3694(8) 0.1606(4) 0.181(4) Uani 1 1 d . . .
F10 F 0.1507(6) 0.3338(9) 0.1164(6) 0.231(7) Uani 1 1 d . . .
F11 F 0.1752(5) 0.2664(12) 0.1870(6) 0.281(9) Uani 1 1 d . . .
F12 F 0.0745(6) 0.2678(13) 0.1009(4) 0.268(8) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
N1 Fe1 N2 82.2(5) . . ?
N1 Fe1 N3 174.4(5) . . ?
N1 Fe1 N4 94.6(5) . . ?
C25 Fe1 N1 94.1(5) . . ?
C26 Fe1 N1 89.1(4) . . ?
N3 Fe1 N2 93.3(4) . . ?
N2 Fe1 N4 91.9(4) . . ?
C25 Fe1 N2 176.2(5) . . ?
C26 Fe1 N2 88.7(4) . . ?
N3 Fe1 N4 82.2(5) . . ?
C25 Fe1 N3 90.4(4) . . ?
C26 Fe1 N3 94.1(5) . . ?
C25 Fe1 N4 89.5(4) . . ?
C26 Fe1 N4 176.3(5) . . ?
C25 Fe1 C26 90.2(5) . . ?
N5 Fe2 N6 94.6(4) . 2 ?
N5 Fe2 N7 116.4(5) . . ?
N5 Fe2 N8 166.4(4) . . ?
N5 Fe2 N9 91.8(5) . . ?
N5 Fe2 N10 92.8(5) . . ?
N6 Fe2 N7 86.5(4) 2 . ?
N6 Fe2 N8 95.2(4) 2 . ?
N6 Fe2 N9 173.6(5) 2 . ?
N6 Fe2 N10 97.7(4) 2 . ?
N8 Fe2 N7 73.7(5) . . ?
N9 Fe2 N7 90.1(4) . . ?
N10 Fe2 N7 150.2(5) . . ?
N9 Fe2 N8 78.6(5) . . ?
N8 Fe2 N10 76.5(5) . . ?
N9 Fe2 N10 82.5(4) . . ?
C1 N1 C5 118.2(10) . . ?
C1 N1 Fe1 129.6(10) . . ?
C5 N1 Fe1 112.1(9) . . ?
C12 N2 C9 115.1(10) . . ?
C12 N2 Fe1 131.6(9) . . ?
C9 N2 Fe1 112.9(9) . . ?
C13 N3 C17 119.5(12) . . ?
C13 N3 Fe1 127.3(11) . . ?
C17 N3 Fe1 113.2(9) . . ?
C21 N4 C24 118.5(11) . . ?
C21 N4 Fe1 111.5(10) . . ?
C24 N4 Fe1 129.9(11) . . ?
C25 N5 Fe2 171.4(10) . . ?
C26 N6 Fe2 165.2(10) . 2 ?
C27 N7 C31 117.0(13) . . ?
C27 N7 Fe2 128.7(12) . . ?
C31 N7 Fe2 114.3(12) . . ?
C32 N8 C39 109.5(13) . . ?
C32 N8 C33 111.6(11) . . ?
C39 N8 C33 111.3(12) . . ?
C32 N8 Fe2 107.4(9) . . ?
C39 N8 Fe2 106.0(8) . . ?
C33 N8 Fe2 110.8(8) . . ?
C38 N9 C34 118.8(14) . . ?
C38 N9 Fe2 126.2(13) . . ?
C34 N9 Fe2 113.0(12) . . ?
C40 N10 C44 115.7(13) . . ?
C40 N10 Fe2 114.1(12) . . ?
C44 N10 Fe2 129.3(11) . . ?
N1 C1 C2 121.6(12) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C3 C2 C1 120.6(12) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 119.6(13) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 117.7(13) . . ?
C3 C4 C6 123.3(14) . . ?
C5 C4 C6 119.0(13) . . ?
N1 C5 C4 122.3(12) . . ?
N1 C5 C9 117.5(12) . . ?
C4 C5 C9 120.2(14) . . ?
C7 C6 C4 120.1(12) . . ?
C7 C6 H6 120.0 . . ?
C4 C6 H6 120.0 . . ?
C6 C7 C8 121.9(11) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C10 C8 C9 117.1(12) . . ?
C10 C8 C7 124.7(13) . . ?
C9 C8 C7 118.2(12) . . ?
N2 C9 C8 124.5(11) . . ?
N2 C9 C5 114.9(13) . . ?
C8 C9 C5 120.6(13) . . ?
C11 C10 C8 121.3(12) . . ?
C11 C10 H10 119.3 . . ?
C8 C10 H10 119.3 . . ?
C10 C11 C12 117.0(12) . . ?
C10 C11 H11 121.5 . . ?
C12 C11 H11 121.5 . . ?
N2 C12 C11 124.9(12) . . ?
N2 C12 H12 117.6 . . ?
C11 C12 H12 117.6 . . ?
N3 C13 C14 121.1(13) . . ?
N3 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 120.5(14) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.3(15) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C18 C16 C17 118.9(16) . . ?
C18 C16 C15 125.6(17) . . ?
C17 C16 C15 115.5(16) . . ?
N3 C17 C16 124.2(15) . . ?
N3 C17 C21 115.5(13) . . ?
C16 C17 C21 120.2(16) . . ?
C16 C18 C19 121.0(15) . . ?
C16 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C20 120.7(16) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C19 120.3(17) . . ?
C21 C20 C22 117.3(16) . . ?
C19 C20 C22 122.4(19) . . ?
N4 C21 C20 123.7(15) . . ?
N4 C21 C17 117.6(14) . . ?
C20 C21 C17 118.6(17) . . ?
C23 C22 C20 118.4(15) . . ?
C23 C22 H22 120.8 . . ?
C20 C22 H22 120.8 . . ?
C22 C23 C24 122.4(14) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
N4 C24 C23 119.7(12) . . ?
N4 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
N5 C25 Fe1 177.6(10) . . ?
N6 C26 Fe1 176.7(11) . . ?
N7 C27 C28 122.9(15) . . ?
N7 C27 C45 116.5(15) . . ?
C28 C27 C45 120.6(18) . . ?
C27 C28 C29 117.9(16) . . ?
C27 C28 H28 121.0 . . ?
C29 C28 H28 121.0 . . ?
C30 C29 C28 120.4(17) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 118.5(17) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 H30 120.8 . . ?
C30 C31 N7 123.3(16) . . ?
C30 C31 C32 121.2(19) . . ?
N7 C31 C32 115.2(16) . . ?
N8 C32 C31 108.9(12) . . ?
N8 C32 H32A 109.9 . . ?
C31 C32 H32A 109.9 . . ?
N8 C32 H32B 109.9 . . ?
C31 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
N8 C33 C34 112.4(12) . . ?
N8 C33 H33A 109.1 . . ?
C34 C33 H33A 109.1 . . ?
N8 C33 H33B 109.1 . . ?
C34 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
N9 C34 C35 121.9(15) . . ?
N9 C34 C33 119.9(16) . . ?
C35 C34 C33 118.1(19) . . ?
C36 C35 C34 114.8(16) . . ?
C36 C35 H35 122.6 . . ?
C34 C35 H35 122.6 . . ?
C37 C36 C35 122.6(18) . . ?
C37 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
C38 C37 C36 115.8(19) . . ?
C38 C37 H37 122.1 . . ?
C36 C37 H37 122.1 . . ?
N9 C38 C37 126.2(17) . . ?
N9 C38 H38 116.9 . . ?
C37 C38 H38 116.9 . . ?
N8 C39 C40 110.4(13) . . ?
N8 C39 H39A 109.6 . . ?
C40 C39 H39A 109.6 . . ?
N8 C39 H39B 109.6 . . ?
C40 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
N10 C40 C41 122.9(17) . . ?
N10 C40 C39 116.5(16) . . ?
C41 C40 C39 121(2) . . ?
C42 C41 C40 118(2) . . ?
C42 C41 H41 121.0 . . ?
C40 C41 H41 121.0 . . ?
C43 C42 C41 120(2) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 119.1(19) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
N10 C44 C43 123.8(15) . . ?
N10 C44 H44 118.1 . . ?
C43 C44 H44 118.1 . . ?
C27 C45 H45A 109.5 . . ?
C27 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C27 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
F6 P1 F3 91.2(5) . . ?
F6 P1 F5 176.6(8) . . ?
F3 P1 F5 89.9(6) . . ?
F6 P1 F4 93.7(8) . . ?
F3 P1 F4 88.9(6) . . ?
F5 P1 F4 89.5(7) . . ?
F6 P1 F1 87.6(5) . . ?
F3 P1 F1 178.7(6) . . ?
F5 P1 F1 91.3(5) . . ?
F4 P1 F1 91.6(6) . . ?
F6 P1 F2 89.3(6) . . ?
F3 P1 F2 90.5(5) . . ?
F5 P1 F2 87.4(6) . . ?
F4 P1 F2 176.9(7) . . ?
F1 P1 F2 89.1(5) . . ?
F7 P2 F11 88.8(10) . . ?
F7 P2 F10 94.4(8) . . ?
F11 P2 F10 90.9(10) . . ?
F7 P2 F9 176.0(10) . . ?
F11 P2 F9 88.4(9) . . ?
F10 P2 F9 88.5(6) . . ?
F7 P2 F8 88.1(7) . . ?
F11 P2 F8 90.0(9) . . ?
F10 P2 F8 177.4(7) . . ?
F9 P2 F8 89.1(7) . . ?
F7 P2 F12 95.1(10) . . ?
F11 P2 F12 173.1(11) . . ?
F10 P2 F12 94.4(9) . . ?
F9 P2 F12 87.5(8) . . ?
F8 P2 F12 84.4(8) . . ?
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 N1 1.970(9) . ?
Fe1 N2 1.987(10) . ?
Fe1 N3 1.974(9) . ?
Fe1 N4 2.004(10) . ?
Fe1 C25 1.920(15) . ?
Fe1 C26 1.908(14) . ?
Fe2 N5 2.042(10) . ?
Fe2 N6 2.075(11) 2 ?
Fe2 N7 2.260(11) . ?
Fe2 N8 2.236(10) . ?
Fe2 N9 2.209(12) . ?
Fe2 N10 2.224(12) . ?
N1 C1 1.326(13) . ?
N1 C5 1.364(13) . ?
N2 C12 1.316(14) . ?
N2 C9 1.364(13) . ?
N3 C13 1.337(14) . ?
N3 C17 1.342(14) . ?
N4 C21 1.334(14) . ?
N4 C24 1.344(15) . ?
N5 C25 1.151(12) . ?
N6 C26 1.144(13) . ?
N6 Fe2 2.075(11) 2 ?
N7 C27 1.351(16) . ?
N7 C31 1.363(17) . ?
N8 C32 1.467(15) . ?
N8 C39 1.485(15) . ?
N8 C33 1.497(15) . ?
N9 C38 1.285(16) . ?
N9 C34 1.342(17) . ?
N10 C40 1.327(17) . ?
N10 C44 1.339(16) . ?
C1 C2 1.393(16) . ?
C1 H1 0.9300 . ?
C2 C3 1.350(17) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(17) . ?
C3 H3 0.9300 . ?
C4 C5 1.406(15) . ?
C4 C6 1.439(16) . ?
C5 C9 1.397(14) . ?
C6 C7 1.338(15) . ?
C6 H6 0.9300 . ?
C7 C8 1.437(16) . ?
C7 H7 0.9300 . ?
C8 C10 1.371(16) . ?
C8 C9 1.400(15) . ?
C10 C11 1.354(16) . ?
C10 H10 0.9300 . ?
C11 C12 1.427(17) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.397(16) . ?
C13 H13 0.9300 . ?
C14 C15 1.396(19) . ?
C14 H14 0.9300 . ?
C15 C16 1.423(19) . ?
C15 H15 0.9300 . ?
C16 C18 1.414(19) . ?
C16 C17 1.423(16) . ?
C17 C21 1.419(16) . ?
C18 C19 1.361(19) . ?
C18 H18 0.9300 . ?
C19 C20 1.413(19) . ?
C19 H19 0.9300 . ?
C20 C21 1.409(18) . ?
C20 C22 1.402(19) . ?
C22 C23 1.330(17) . ?
C22 H22 0.9300 . ?
C23 C24 1.415(17) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C27 C28 1.387(18) . ?
C27 C45 1.491(17) . ?
C28 C29 1.40(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.359(19) . ?
C29 H29 0.9300 . ?
C30 C31 1.380(18) . ?
C30 H30 0.9300 . ?
C31 C32 1.510(19) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.501(18) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.424(19) . ?
C35 C36 1.38(2) . ?
C35 H35 0.9300 . ?
C36 C37 1.38(2) . ?
C36 H36 0.9300 . ?
C37 C38 1.35(2) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.513(19) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.39(2) . ?
C41 C42 1.36(2) . ?
C41 H41 0.9300 . ?
C42 C43 1.31(2) . ?
C42 H42 0.9300 . ?
C43 C44 1.368(19) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
P1 F6 1.526(10) . ?
P1 F3 1.559(8) . ?
P1 F5 1.554(10) . ?
P1 F4 1.532(12) . ?
P1 F1 1.587(9) . ?
P1 F2 1.614(11) . ?
P2 F7 1.477(11) . ?
P2 F11 1.498(14) . ?
P2 F10 1.509(12) . ?
P2 F9 1.534(10) . ?
P2 F8 1.555(11) . ?
P2 F12 1.536(14) . ?
