#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:21:52 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179057 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/19/4301969.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_4301969
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 H73 F24 Fe4 N21 O P4'
_chemical_formula_weight         2267.97
_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                 116.748(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.2470(7)
_cell_length_b                   12.6580(4)
_cell_length_c                   30.1260(10)
_cell_measurement_temperature    100(2)
_cell_volume                     9619.0(5)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0893
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            13345
_diffrn_reflns_theta_full        23.51
_diffrn_reflns_theta_max         23.51
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    0.764
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             4592
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.371
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         7018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.2309
_refine_ls_R_factor_gt           0.0996
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1142P)²+24.2433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2141
_refine_ls_wR_factor_ref         0.2747
_reflns_number_gt                3062
_reflns_number_total             7018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802306r_si_001_3.cif
_cod_data_source_block           1-100K
_cod_original_cell_volume        9618.9(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4301969
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 0.13249(7) 0.60203(13) 0.27866(5) 0.0464(5) Uani 1 1 d . . .
Fe2 Fe -0.03388(6) 0.62689(12) 0.11973(5) 0.0436(5) Uani 1 1 d . . .
N1 N 0.1282(4) 0.4542(7) 0.2906(3) 0.043(2) Uani 1 1 d . . .
N2 N 0.1992(4) 0.5919(8) 0.3426(3) 0.046(2) Uani 1 1 d . . .
N3 N 0.1431(4) 0.7510(7) 0.2678(3) 0.048(2) Uani 1 1 d . . .
N4 N 0.1702(3) 0.5794(9) 0.2369(3) 0.050(3) Uani 1 1 d . . .
N5 N 0.0309(4) 0.6060(6) 0.1803(3) 0.038(2) Uani 1 1 d . . .
N8 N -0.0993(4) 0.6529(8) 0.0575(3) 0.049(2) Uani 1 1 d . . .
N9 N 0.0023(4) 0.6178(7) 0.0774(3) 0.040(2) Uani 1 1 d . . .
N7 N -0.0559(4) 0.4807(7) 0.1062(3) 0.041(2) Uani 1 1 d . . .
N10 N -0.0273(4) 0.7829(7) 0.1189(3) 0.049(2) Uani 1 1 d . . .
N6 N 0.0721(4) 0.6379(7) 0.3403(3) 0.046(2) Uani 1 1 d . . .
C1 C 0.0921(5) 0.3815(9) 0.2659(4) 0.048(3) Uani 1 1 d . . .
H1 H 0.0645 0.4014 0.2356 0.072(8) Uiso 1 1 calc R . .
C2 C 0.0920(6) 0.2775(10) 0.2815(5) 0.065(4) Uani 1 1 d . . .
H2 H 0.0647 0.2316 0.2624 0.072(8) Uiso 1 1 calc R . .
C3 C 0.1341(6) 0.2431(10) 0.3268(4) 0.062(4) Uani 1 1 d . . .
H3 H 0.1361 0.1735 0.3374 0.072(8) Uiso 1 1 calc R . .
C4 C 0.1725(5) 0.3174(10) 0.3551(4) 0.053(3) Uani 1 1 d . . .
C5 C 0.1688(5) 0.4173(10) 0.3358(4) 0.047(3) Uani 1 1 d . . .
C6 C 0.2154(6) 0.2939(10) 0.4027(4) 0.060(4) Uani 1 1 d . . .
H6 H 0.2186 0.2266 0.4161 0.072(8) Uiso 1 1 calc R . .
C7 C 0.2521(5) 0.3710(11) 0.4289(5) 0.057(3) Uani 1 1 d . . .
H7 H 0.2795 0.3555 0.4601 0.072(8) Uiso 1 1 calc R . .
C8 C 0.2483(5) 0.4710(10) 0.4090(4) 0.047(3) Uani 1 1 d . . .
C9 C 0.2076(5) 0.4960(10) 0.3631(4) 0.046(3) Uani 1 1 d . . .
C10 C 0.2832(6) 0.5492(12) 0.4336(4) 0.063(4) Uani 1 1 d . . .
H10 H 0.3112 0.5354 0.4647 0.072(8) Uiso 1 1 calc R . .
C11 C 0.2779(5) 0.6501(12) 0.4131(5) 0.071(4) Uani 1 1 d . . .
H11 H 0.3018 0.7040 0.4294 0.072(8) Uiso 1 1 calc R . .
C12 C 0.2334(5) 0.6658(11) 0.3654(5) 0.059(3) Uani 1 1 d . . .
H12 H 0.2289 0.7315 0.3502 0.072(8) Uiso 1 1 calc R . .
C13 C 0.1302(5) 0.8386(11) 0.2849(4) 0.061(3) Uani 1 1 d . . .
H13 H 0.1156 0.8319 0.3070 0.072(8) Uiso 1 1 calc R . .
C14 C 0.1379(6) 0.9412(11) 0.2704(5) 0.080(5) Uani 1 1 d . . .
H14 H 0.1287 0.9998 0.2834 0.072(8) Uiso 1 1 calc R . .
C15 C 0.1585(6) 0.9557(12) 0.2379(5) 0.075(4) Uani 1 1 d . . .
H15 H 0.1626 1.0227 0.2275 0.072(8) Uiso 1 1 calc R . .
C16 C 0.1730(5) 0.8672(12) 0.2213(5) 0.061(4) Uani 1 1 d . . .
C17 C 0.1658(5) 0.7662(10) 0.2367(4) 0.057(3) Uani 1 1 d . . .
C18 C 0.1954(6) 0.8729(13) 0.1871(6) 0.076(4) Uani 1 1 d . . .
H18 H 0.2005 0.9384 0.1759 0.072(8) Uiso 1 1 calc R . .
C19 C 0.2089(6) 0.7867(16) 0.1716(5) 0.085(5) Uani 1 1 d . . .
H19 H 0.2233 0.7940 0.1493 0.072(8) Uiso 1 1 calc R . .
C20 C 0.2030(5) 0.6803(16) 0.1866(5) 0.081(5) Uani 1 1 d . . .
C21 C 0.1799(4) 0.6727(12) 0.2202(4) 0.053(3) Uani 1 1 d . . .
C22 C 0.2147(6) 0.5844(18) 0.1717(6) 0.091(5) Uani 1 1 d . . .
H22 H 0.2292 0.5840 0.1494 0.072(8) Uiso 1 1 calc R . .
C23 C 0.2058(6) 0.4926(14) 0.1883(5) 0.083(5) Uani 1 1 d . . .
H23 H 0.2144 0.4291 0.1782 0.072(8) Uiso 1 1 calc R . .
C24 C 0.1829(5) 0.4937(11) 0.2216(4) 0.065(4) Uani 1 1 d . . .
H24 H 0.1767 0.4295 0.2331 0.072(8) Uiso 1 1 calc R . .
C25 C 0.0673(5) 0.6017(8) 0.2180(4) 0.037(3) Uani 1 1 d . . .
C33 C -0.0874(5) 0.6458(9) 0.0129(4) 0.056(3) Uani 1 1 d . . .
H33A H -0.1059 0.5854 -0.0073 0.064(14) Uiso 1 1 calc R . .
H33B H -0.1006 0.7088 -0.0073 0.064(14) Uiso 1 1 calc R . .
C34 C -0.0295(5) 0.6351(8) 0.0288(4) 0.045(3) Uani 1 1 d . . .
C35 C -0.0095(6) 0.6419(9) -0.0062(4) 0.056(3) Uani 1 1 d . . .
H35 H -0.0320 0.6546 -0.0396 0.072(8) Uiso 1 1 calc R . .
C36 C 0.0425(7) 0.6298(10) 0.0096(5) 0.071(4) Uani 1 1 d . . .
H36 H 0.0569 0.6369 -0.0126 0.072(8) Uiso 1 1 calc R . .
C37 C 0.0750(5) 0.6067(9) 0.0589(5) 0.060(3) Uani 1 1 d . . .
H37 H 0.1108 0.5924 0.0697 0.072(8) Uiso 1 1 calc R . .
C38 C 0.0531(5) 0.6054(9) 0.0920(4) 0.053(3) Uani 1 1 d . . .
H38 H 0.0753 0.5952 0.1257 0.072(8) Uiso 1 1 calc R . .
C32 C -0.1370(5) 0.5650(10) 0.0537(4) 0.063(4) Uani 1 1 d . . .
H32A H -0.1556 0.5825 0.0730 0.064(14) Uiso 1 1 calc R . .
H32B H -0.1629 0.5556 0.0193 0.064(14) Uiso 1 1 calc R . .
C31 C -0.1057(5) 0.4649(10) 0.0732(4) 0.044(3) Uani 1 1 d . . .
C30 C -0.1259(6) 0.3654(13) 0.0586(5) 0.062(4) Uani 1 1 d . . .
H30 H -0.1605 0.3572 0.0340 0.072(8) Uiso 1 1 calc R . .
C29 C -0.0961(7) 0.2789(12) 0.0797(5) 0.069(4) Uani 1 1 d . . .
H29 H -0.1108 0.2116 0.0717 0.072(8) Uiso 1 1 calc R . .
C28 C -0.0420(6) 0.2926(11) 0.1144(5) 0.063(4) Uani 1 1 d . . .
H28 H -0.0194 0.2357 0.1287 0.072(8) Uiso 1 1 calc R . .
C27 C -0.0250(5) 0.3965(10) 0.1254(4) 0.052(3) Uani 1 1 d . . .
H27 H 0.0103 0.4082 0.1478 0.072(8) Uiso 1 1 calc R . .
C39 C -0.1185(5) 0.7600(10) 0.0612(4) 0.057(3) Uani 1 1 d . . .
H39A H -0.1376 0.7577 0.0811 0.064(14) Uiso 1 1 calc R . .
H39B H -0.1424 0.7859 0.0284 0.064(14) Uiso 1 1 calc R . .
C40 C -0.0720(6) 0.8308(11) 0.0847(4) 0.062(4) Uani 1 1 d . . .
C41 C -0.0720(7) 0.9404(11) 0.0745(5) 0.088(5) Uani 1 1 d . . .
H41 H -0.1018 0.9740 0.0505 0.072(8) Uiso 1 1 calc R . .
C42 C -0.0264(8) 0.9932(12) 0.1012(6) 0.097(6) Uani 1 1 d . . .
H42 H -0.0256 1.0654 0.0958 0.072(8) Uiso 1 1 calc R . .
C43 C 0.0178(7) 0.9468(13) 0.1351(5) 0.097(5) Uani 1 1 d . . .
H43 H 0.0482 0.9866 0.1531 0.072(8) Uiso 1 1 calc R . .
C44 C 0.0178(6) 0.8395(11) 0.1430(5) 0.064(4) Uani 1 1 d . . .
H44 H 0.0488 0.8059 0.1650 0.072(8) Uiso 1 1 calc R . .
C26 C 0.0955(4) 0.6290(8) 0.3166(4) 0.044(3) Uani 1 1 d . . .
P1 P 0.1141(2) 0.2154(4) 0.14429(18) 0.0921(15) Uani 1 1 d . . .
P2 P 0.27600(16) 0.4704(3) 0.07456(13) 0.0699(12) Uani 1 1 d . . .
F1 F 0.1678(4) 0.2384(7) 0.1901(4) 0.137(4) Uani 1 1 d . . .
F2 F 0.1327(5) 0.2592(8) 0.1061(4) 0.147(4) Uani 1 1 d . . .
F3 F 0.0560(4) 0.1880(7) 0.0973(4) 0.125(3) Uani 1 1 d . . .
F4 F 0.0910(4) 0.1697(7) 0.1788(3) 0.116(3) Uani 1 1 d . . .
F5 F 0.1340(4) 0.1016(6) 0.1393(3) 0.114(3) Uani 1 1 d . . .
F6 F 0.0930(3) 0.3292(7) 0.1491(4) 0.112(3) Uani 1 1 d . . .
F7 F 0.2945(3) 0.5428(5) 0.1222(2) 0.074(2) Uani 1 1 d . . .
F8 F 0.3162(5) 0.5350(9) 0.0594(4) 0.148(4) Uani 1 1 d . . .
F9 F 0.2612(4) 0.4029(7) 0.0264(3) 0.127(4) Uani 1 1 d . . .
F10 F 0.2373(4) 0.4113(7) 0.0890(5) 0.140(4) Uani 1 1 d . . .
F11 F 0.3203(3) 0.3878(6) 0.1041(2) 0.092(3) Uani 1 1 d . . .
F12 F 0.2316(4) 0.5541(6) 0.0464(3) 0.135(4) Uani 1 1 d . . .
C46 C 0.0000 0.823(2) 0.2500 0.132(9) Uiso 1 2 d S . .
N11 N 0.0000 1.042(3) 0.2500 0.217(13) Uiso 1 2 d S . .
C45 C 0.0000 0.936(4) 0.2500 0.194(15) Uiso 1 2 d S . .
O1 O 0.8907(10) 0.1237(18) 0.9813(9) 0.126(8) Uiso 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'
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'
O O 0.0106 0.0060 '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 82.5(4) . . ?
N1 Fe1 N3 175.2(4) . . ?
N1 Fe1 N4 94.3(4) . . ?
N1 Fe1 C25 93.5(4) . . ?
C26 Fe1 N1 87.9(4) . . ?
N3 Fe1 N2 94.2(4) . . ?
N4 Fe1 N2 93.4(3) . . ?
C25 Fe1 N2 176.0(4) . . ?
C26 Fe1 N2 88.1(4) . . ?
N3 Fe1 N4 82.4(4) . . ?
C25 Fe1 N3 89.8(4) . . ?
C26 Fe1 N3 95.4(4) . . ?
C25 Fe1 N4 87.4(4) . . ?
C26 Fe1 N4 177.5(4) . . ?
C26 Fe1 C25 91.3(4) . . ?
N5 Fe2 N6 88.8(3) . 2 ?
N5 Fe2 N7 98.4(4) . . ?
N5 Fe2 N8 178.1(4) . . ?
N5 Fe2 N9 93.3(4) . . ?
N5 Fe2 N10 95.4(4) . . ?
N7 Fe2 N6 89.0(3) . 2 ?
N6 Fe2 N8 91.8(4) 2 . ?
N6 Fe2 N9 177.9(4) 2 . ?
N6 Fe2 N10 91.0(4) 2 . ?
N7 Fe2 N8 83.4(4) . . ?
N7 Fe2 N9 91.1(3) . . ?
N7 Fe2 N10 166.2(4) . . ?
N9 Fe2 N8 86.1(4) . . ?
N8 Fe2 N10 82.9(4) . . ?
N9 Fe2 N10 88.3(4) . . ?
C1 N1 C5 113.5(10) . . ?
C1 N1 Fe1 132.1(8) . . ?
C5 N1 Fe1 114.3(8) . . ?
C12 N2 C9 118.4(11) . . ?
C12 N2 Fe1 128.1(9) . . ?
C9 N2 Fe1 113.4(8) . . ?
C13 N3 C17 116.1(10) . . ?
C13 N3 Fe1 130.0(8) . . ?
C17 N3 Fe1 113.8(8) . . ?
C24 N4 C21 117.6(10) . . ?
C24 N4 Fe1 131.1(9) . . ?
C21 N4 Fe1 111.2(8) . . ?
C25 N5 Fe2 173.0(8) . . ?
C39 N8 C32 114.3(9) . . ?
C39 N8 C33 110.6(8) . . ?
C32 N8 C33 108.4(9) . . ?
C39 N8 Fe2 107.3(7) . . ?
C32 N8 Fe2 106.0(7) . . ?
C33 N8 Fe2 110.0(7) . . ?
C38 N9 C34 118.7(9) . . ?
C38 N9 Fe2 126.9(7) . . ?
C34 N9 Fe2 114.1(7) . . ?
C27 N7 C31 118.2(10) . . ?
C27 N7 Fe2 125.9(8) . . ?
C31 N7 Fe2 115.8(8) . . ?
C44 N10 C40 120.0(11) . . ?
C44 N10 Fe2 126.2(9) . . ?
C40 N10 Fe2 113.1(9) . . ?
C26 N6 Fe2 170.4(9) . 2 ?
N1 C1 C2 125.7(11) . . ?
N1 C1 H1 117.1 . . ?
C2 C1 H1 117.1 . . ?
C1 C2 C3 119.0(12) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 117.7(11) . . ?
C4 C3 H3 121.2 . . ?
C2 C3 H3 121.2 . . ?
C5 C4 C3 118.0(11) . . ?
C5 C4 C6 118.9(12) . . ?
C3 C4 C6 123.1(12) . . ?
C4 C5 N1 125.9(11) . . ?
C4 C5 C9 120.2(11) . . ?
N1 C5 C9 113.8(10) . . ?
C7 C6 C4 120.3(11) . . ?
C7 C6 H6 119.9 . . ?
C4 C6 H6 119.9 . . ?
C6 C7 C8 120.4(12) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C10 C8 C9 116.9(12) . . ?
C10 C8 C7 122.4(13) . . ?
C9 C8 C7 120.7(12) . . ?
N2 C9 C8 124.6(12) . . ?
N2 C9 C5 115.8(10) . . ?
C8 C9 C5 119.5(11) . . ?
C11 C10 C8 121.2(12) . . ?
C11 C10 H10 119.4 . . ?
C8 C10 H10 119.4 . . ?
C10 C11 C12 116.1(13) . . ?
C10 C11 H11 121.9 . . ?
C12 C11 H11 121.9 . . ?
N2 C12 C11 122.6(12) . . ?
N2 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
N3 C13 C14 122.1(12) . . ?
N3 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C15 C14 C13 121.5(13) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 116.7(12) . . ?
C14 C15 H15 121.6 . . ?
C16 C15 H15 121.6 . . ?
C15 C16 C17 121.0(12) . . ?
C15 C16 C18 121.6(13) . . ?
C17 C16 C18 117.3(14) . . ?
N3 C17 C16 122.4(12) . . ?
N3 C17 C21 114.8(10) . . ?
C16 C17 C21 122.7(12) . . ?
C19 C18 C16 120.6(13) . . ?
C19 C18 H18 119.7 . . ?
C16 C18 H18 119.7 . . ?
C18 C19 C20 124.5(14) . . ?
C18 C19 H19 117.8 . . ?
C20 C19 H19 117.7 . . ?
C22 C20 C21 115.0(15) . . ?
C22 C20 C19 129.1(15) . . ?
C21 C20 C19 115.9(15) . . ?
N4 C21 C20 123.5(13) . . ?
N4 C21 C17 117.5(10) . . ?
C20 C21 C17 119.0(13) . . ?
C23 C22 C20 121.9(14) . . ?
C23 C22 H22 119.1 . . ?
C20 C22 H22 119.1 . . ?
C22 C23 C24 118.7(14) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
N4 C24 C23 123.3(13) . . ?
N4 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
N5 C25 Fe1 174.3(9) . . ?
C34 C33 N8 111.5(9) . . ?
C34 C33 H33A 109.3 . . ?
N8 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
N8 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
N9 C34 C35 121.9(11) . . ?
N9 C34 C33 117.6(9) . . ?
C35 C34 C33 120.5(10) . . ?
C36 C35 C34 118.4(11) . . ?
C36 C35 H35 120.8 . . ?
C34 C35 H35 120.8 . . ?
C35 C36 C37 120.0(12) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C38 118.7(12) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 H37 120.7 . . ?
N9 C38 C37 122.1(11) . . ?
N9 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
C31 C32 N8 108.7(10) . . ?
C31 C32 H32A 110.0 . . ?
N8 C32 H32A 109.9 . . ?
C31 C32 H32B 110.0 . . ?
N8 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
N7 C31 C30 121.9(11) . . ?
N7 C31 C32 113.9(11) . . ?
C30 C31 C32 124.2(12) . . ?
C29 C30 C31 120.8(13) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C30 C29 C28 118.8(13) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C27 C28 C29 115.7(13) . . ?
C27 C28 H28 122.2 . . ?
C29 C28 H28 122.2 . . ?
N7 C27 C28 124.4(12) . . ?
N7 C27 H27 117.8 . . ?
C28 C27 H27 117.8 . . ?
N8 C39 C40 108.3(10) . . ?
N8 C39 H39A 110.1 . . ?
C40 C39 H39A 110.0 . . ?
N8 C39 H39B 110.0 . . ?
C40 C39 H39B 110.0 . . ?
H39A C39 H39B 108.4 . . ?
N10 C40 C41 120.4(14) . . ?
N10 C40 C39 114.4(12) . . ?
C41 C40 C39 125.1(13) . . ?
C42 C41 C40 116.7(14) . . ?
C42 C41 H41 121.7 . . ?
C40 C41 H41 121.7 . . ?
C41 C42 C43 123.3(15) . . ?
C41 C42 H42 118.4 . . ?
C43 C42 H42 118.4 . . ?
C42 C43 C44 119.3(15) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.4 . . ?
N10 C44 C43 120.2(13) . . ?
N10 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
N6 C26 Fe1 175.1(10) . . ?
F2 P1 F1 94.1(7) . . ?
F2 P1 F4 175.3(7) . . ?
F1 P1 F4 90.6(6) . . ?
F2 P1 F5 90.0(5) . . ?
F1 P1 F5 90.4(6) . . ?
F4 P1 F5 90.0(5) . . ?
F2 P1 F6 90.5(5) . . ?
F1 P1 F6 90.3(5) . . ?
F4 P1 F6 89.4(5) . . ?
F5 P1 F6 179.0(6) . . ?
F2 P1 F3 88.6(6) . . ?
F1 P1 F3 177.3(6) . . ?
F4 P1 F3 86.7(6) . . ?
F5 P1 F3 89.2(6) . . ?
F6 P1 F3 90.0(5) . . ?
F10 P2 F11 90.1(6) . . ?
F10 P2 F9 94.0(6) . . ?
F11 P2 F9 88.5(4) . . ?
F10 P2 F7 90.6(5) . . ?
F11 P2 F7 91.0(4) . . ?
F9 P2 F7 175.4(6) . . ?
F10 P2 F12 89.1(6) . . ?
F11 P2 F12 178.4(5) . . ?
F9 P2 F12 93.0(5) . . ?
F7 P2 F12 87.6(4) . . ?
F10 P2 F8 178.8(6) . . ?
F11 P2 F8 90.9(6) . . ?
F9 P2 F8 86.7(6) . . ?
F7 P2 F8 88.7(5) . . ?
F12 P2 F8 89.9(6) . . ?
N11 C45 C46 180.000(19) . . ?
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 1.919(9) . ?
Fe1 N2 2.003(9) . ?
Fe1 N3 1.960(9) . ?
Fe1 N4 2.001(9) . ?
Fe1 C25 1.924(13) . ?
Fe1 C26 1.893(11) . ?
Fe2 N5 1.934(10) . ?
Fe2 N6 1.950(9) 2 ?
Fe2 N7 1.937(9) . ?
Fe2 N8 1.979(9) . ?
Fe2 N9 1.964(8) . ?
Fe2 N10 1.985(9) . ?
N1 C1 1.324(13) . ?
N1 C5 1.408(13) . ?
N2 C12 1.297(15) . ?
N2 C9 1.334(13) . ?
N3 C13 1.341(14) . ?
N3 C17 1.366(13) . ?
N4 C24 1.290(13) . ?
N4 C21 1.360(14) . ?
N5 C25 1.140(12) . ?
N8 C39 1.483(13) . ?
N8 C32 1.507(15) . ?
N8 C33 1.528(12) . ?
N9 C38 1.307(14) . ?
N9 C34 1.346(12) . ?
N7 C27 1.334(14) . ?
N7 C31 1.321(13) . ?
N10 C44 1.352(15) . ?
N10 C40 1.362(14) . ?
N6 C26 1.179(12) . ?
N6 Fe2 1.950(9) 2 ?
C1 C2 1.398(15) . ?
C1 H1 0.9300 . ?
C2 C3 1.417(16) . ?
C2 H2 0.9300 . ?
C3 C4 1.398(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(16) . ?
C4 C6 1.432(15) . ?
C5 C9 1.435(16) . ?
C6 C7 1.383(16) . ?
C6 H6 0.9300 . ?
C7 C8 1.384(15) . ?
C7 H7 0.9300 . ?
C8 C10 1.358(16) . ?
C8 C9 1.380(15) . ?
C10 C11 1.396(17) . ?
C10 H10 0.9300 . ?
C11 C12 1.435(17) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.418(18) . ?
C13 H13 0.9300 . ?
C14 C15 1.357(19) . ?
C14 H14 0.9300 . ?
C15 C16 1.361(18) . ?
C15 H15 0.9300 . ?
C16 C17 1.406(15) . ?
C16 C18 1.434(18) . ?
C17 C21 1.410(16) . ?
C18 C19 1.310(18) . ?
C18 H18 0.9300 . ?
C19 C20 1.45(2) . ?
C19 H19 0.9300 . ?
C20 C22 1.39(2) . ?
C20 C21 1.430(16) . ?
C22 C23 1.333(19) . ?
C22 H22 0.9300 . ?
C23 C24 1.418(17) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C33 C34 1.489(16) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.407(14) . ?
C35 C36 1.334(17) . ?
C35 H35 0.9300 . ?
C36 C37 1.380(17) . ?
C36 H36 0.9300 . ?
C37 C38 1.392(14) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C32 C31 1.505(16) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C31 C30 1.371(16) . ?
C30 C29 1.352(17) . ?
C30 H30 0.9300 . ?
C29 C28 1.422(18) . ?
C29 H29 0.9300 . ?
C28 C27 1.388(15) . ?
C28 H28 0.9300 . ?
C27 H27 0.9300 . ?
C39 C40 1.479(17) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.422(18) . ?
C41 C42 1.35(2) . ?
C41 H41 0.9300 . ?
C42 C43 1.343(19) . ?
C42 H42 0.9300 . ?
C43 C44 1.379(18) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
P1 F2 1.565(9) . ?
P1 F1 1.552(11) . ?
P1 F4 1.564(9) . ?
P1 F5 1.578(8) . ?
P1 F6 1.589(9) . ?
P1 F3 1.652(12) . ?
P2 F10 1.540(10) . ?
P2 F11 1.565(7) . ?
P2 F9 1.571(8) . ?
P2 F7 1.580(7) . ?
P2 F12 1.567(8) . ?
P2 F8 1.622(11) . ?
C46 C45 1.43(4) . ?
N11 C45 1.34(4) . ?
