#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:21:52 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179057 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/19/4301971.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_4301971
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            'C92 H76 F30 Fe4 N20 P5'
_chemical_formula_weight         2409.98
_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                 107.260(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9350(7)
_cell_length_b                   28.4340(15)
_cell_length_c                   20.8150(10)
_cell_measurement_temperature    160(2)
_cell_volume                     10136.9(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      160(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0791
_diffrn_reflns_av_sigmaI/netI    0.0870
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13749
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.752
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             4868
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         8629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.3288
_refine_ls_R_factor_gt           0.0979
_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)+(0.1529P)²+38.5177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2641
_refine_ls_wR_factor_ref         0.3754
_reflns_number_gt                2851
_reflns_number_total             8629
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802306r_si_001_5.cif
_cod_data_source_block           3-160K
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4301971
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 0.29633(13) 0.08763(8) 0.17804(9) 0.0385(7) Uani 1 1 d . . .
Fe2 Fe 0.52374(13) 0.13671(8) 0.09141(9) 0.0387(7) Uani 1 1 d . . .
N1 N 0.3237(7) 0.0212(5) 0.1787(6) 0.045(3) Uani 1 1 d . . .
N2 N 0.2231(7) 0.0711(5) 0.0889(6) 0.047(4) Uani 1 1 d . . .
N3 N 0.2564(7) 0.1523(4) 0.1765(6) 0.038(3) Uani 1 1 d . . .
N4 N 0.2144(7) 0.0749(5) 0.2247(6) 0.044(3) Uani 1 1 d . . .
N5 N 0.4066(7) 0.1136(4) 0.3150(6) 0.037(3) Uani 1 1 d . . .
N6 N 0.4237(8) 0.1102(5) 0.1108(6) 0.044(3) Uani 1 1 d . . .
N7 N 0.4793(8) 0.2113(4) 0.1008(6) 0.043(3) Uani 1 1 d . . .
N8 N 0.4545(7) 0.1587(4) -0.0112(5) 0.039(3) Uani 1 1 d . . .
N9 N 0.6130(9) 0.1702(4) 0.0538(6) 0.044(3) Uani 1 1 d . . .
N10 N 0.5416(8) 0.0766(4) 0.0200(6) 0.042(3) Uani 1 1 d . . .
C1 C 0.3749(9) -0.0050(7) 0.2230(8) 0.054(5) Uani 1 1 d . . .
H1 H 0.4075 0.0101 0.2605 0.081(10) Uiso 1 1 calc R . .
C2 C 0.3837(12) -0.0537(7) 0.2179(8) 0.064(5) Uani 1 1 d . . .
H2 H 0.4202 -0.0698 0.2519 0.081(10) Uiso 1 1 calc R . .
C3 C 0.3399(14) -0.0770(6) 0.1644(10) 0.076(7) Uani 1 1 d . . .
H3 H 0.3454 -0.1093 0.1612 0.081(10) Uiso 1 1 calc R . .
C4 C 0.2862(12) -0.0529(6) 0.1137(9) 0.060(5) Uani 1 1 d . . .
C5 C 0.2763(10) -0.0031(6) 0.1208(8) 0.047(4) Uani 1 1 d . . .
C6 C 0.2389(13) -0.0716(7) 0.0520(9) 0.075(6) Uani 1 1 d . . .
H6 H 0.2434 -0.1033 0.0429 0.081(10) Uiso 1 1 calc R . .
C7 C 0.1890(14) -0.0455(8) 0.0075(9) 0.083(7) Uani 1 1 d . . .
H7 H 0.1564 -0.0605 -0.0301 0.081(10) Uiso 1 1 calc R . .
C8 C 0.1809(12) 0.0034(10) 0.0122(9) 0.084(7) Uani 1 1 d . . .
C9 C 0.2252(10) 0.0246(6) 0.0746(7) 0.047(4) Uani 1 1 d . . .
C10 C 0.1310(12) 0.0341(9) -0.0310(10) 0.086(7) Uani 1 1 d . . .
H10 H 0.0983 0.0225 -0.0714 0.081(10) Uiso 1 1 calc R . .
C11 C 0.1276(12) 0.0802(8) -0.0173(9) 0.080(7) Uani 1 1 d . . .
H11 H 0.0946 0.1000 -0.0486 0.081(10) Uiso 1 1 calc R . .
C12 C 0.1732(10) 0.0976(6) 0.0432(8) 0.053(5) Uani 1 1 d . . .
H12 H 0.1689 0.1293 0.0526 0.081(10) Uiso 1 1 calc R . .
C13 C 0.2789(10) 0.1908(6) 0.1541(7) 0.053(5) Uani 1 1 d . . .
H13 H 0.3169 0.1889 0.1320 0.081(10) Uiso 1 1 calc R . .
C14 C 0.2485(11) 0.2346(6) 0.1618(8) 0.060(5) Uani 1 1 d . . .
H14 H 0.2634 0.2607 0.1415 0.081(10) Uiso 1 1 calc R . .
C15 C 0.1977(11) 0.2405(7) 0.1980(8) 0.061(5) Uani 1 1 d . . .
H15 H 0.1794 0.2701 0.2047 0.081(10) Uiso 1 1 calc R . .
C16 C 0.1744(11) 0.2009(6) 0.2242(7) 0.054(5) Uani 1 1 d . . .
C17 C 0.2054(9) 0.1564(6) 0.2139(7) 0.040(4) Uani 1 1 d . . .
C18 C 0.1194(11) 0.2004(9) 0.2641(7) 0.072(6) Uani 1 1 d . . .
H18 H 0.0981 0.2285 0.2730 0.081(10) Uiso 1 1 calc R . .
C19 C 0.0987(11) 0.1589(8) 0.2887(9) 0.071(6) Uani 1 1 d . . .
H19 H 0.0653 0.1599 0.3154 0.081(10) Uiso 1 1 calc R . .
C20 C 0.1272(10) 0.1148(7) 0.2741(7) 0.054(5) Uani 1 1 d . . .
C21 C 0.1792(9) 0.1146(6) 0.2365(7) 0.043(4) Uani 1 1 d . . .
C22 C 0.1060(9) 0.0704(8) 0.2960(8) 0.061(6) Uani 1 1 d . . .
H22 H 0.0701 0.0689 0.3202 0.081(10) Uiso 1 1 calc R . .
C23 C 0.1379(10) 0.0315(7) 0.2813(8) 0.061(5) Uani 1 1 d . . .
H23 H 0.1239 0.0026 0.2950 0.081(10) Uiso 1 1 calc R . .
C24 C 0.1928(10) 0.0335(7) 0.2454(8) 0.058(5) Uani 1 1 d . . .
H24 H 0.2148 0.0058 0.2357 0.081(10) Uiso 1 1 calc R . .
C25 C 0.3669(9) 0.1021(5) 0.2635(7) 0.037(4) Uani 1 1 d . . .
C26 C 0.3746(9) 0.1023(5) 0.1353(6) 0.032(4) Uani 1 1 d . . .
C27 C 0.5076(13) 0.2428(7) 0.1507(9) 0.065(6) Uani 1 1 d . . .
C28 C 0.4733(15) 0.2849(8) 0.1492(9) 0.072(6) Uani 1 1 d . . .
H28 H 0.4969 0.3069 0.1820 0.081(10) Uiso 1 1 calc R . .
C29 C 0.4080(15) 0.2965(7) 0.1034(12) 0.080(7) Uani 1 1 d . . .
H29 H 0.3821 0.3242 0.1069 0.081(10) Uiso 1 1 calc R . .
C30 C 0.3786(13) 0.2658(8) 0.0494(10) 0.079(7) Uani 1 1 d . . .
H30 H 0.3354 0.2738 0.0137 0.081(10) Uiso 1 1 calc R . .
C31 C 0.4163(10) 0.2227(6) 0.0510(8) 0.046(4) Uani 1 1 d . . .
C32 C 0.3873(9) 0.1858(6) -0.0035(7) 0.048(4) Uani 1 1 d . . .
H32A H 0.3510 0.1648 0.0085 0.081(10) Uiso 1 1 calc R . .
H32B H 0.3602 0.2010 -0.0458 0.081(10) Uiso 1 1 calc R . .
C33 C 0.5044(11) 0.1882(7) -0.0412(7) 0.063(6) Uani 1 1 d . . .
H33A H 0.4909 0.2210 -0.0380 0.081(10) Uiso 1 1 calc R . .
H33B H 0.4924 0.1805 -0.0886 0.081(10) Uiso 1 1 calc R . .
C34 C 0.5909(10) 0.1824(5) -0.0087(7) 0.042(4) Uani 1 1 d . . .
C35 C 0.6431(13) 0.1965(6) -0.0427(9) 0.063(6) Uani 1 1 d . . .
H35 H 0.6243 0.2064 -0.0871 0.081(10) Uiso 1 1 calc R . .
C36 C 0.7191(12) 0.1958(7) -0.0124(9) 0.066(6) Uani 1 1 d . . .
H36 H 0.7547 0.2037 -0.0352 0.081(10) Uiso 1 1 calc R . .
C37 C 0.7438(12) 0.1828(6) 0.0553(9) 0.064(5) Uani 1 1 d . . .
H37 H 0.7965 0.1830 0.0797 0.081(10) Uiso 1 1 calc R . .
C38 C 0.6885(12) 0.1699(6) 0.0846(8) 0.052(5) Uani 1 1 d . . .
H38 H 0.7051 0.1603 0.1293 0.081(10) Uiso 1 1 calc R . .
C39 C 0.4238(10) 0.1149(6) -0.0493(7) 0.050(4) Uani 1 1 d . . .
H39A H 0.4018 0.1223 -0.0967 0.081(10) Uiso 1 1 calc R . .
H39B H 0.3826 0.1019 -0.0333 0.081(10) Uiso 1 1 calc R . .
C40 C 0.4887(9) 0.0784(5) -0.0407(7) 0.037(4) Uani 1 1 d . . .
C41 C 0.4861(12) 0.0480(6) -0.0929(7) 0.058(5) Uani 1 1 d . . .
H41 H 0.4485 0.0514 -0.1344 0.081(10) Uiso 1 1 calc R . .
C42 C 0.5402(11) 0.0126(6) -0.0822(9) 0.056(5) Uani 1 1 d . . .
H42 H 0.5386 -0.0096 -0.1154 0.081(10) Uiso 1 1 calc R . .
C43 C 0.5955(10) 0.0110(6) -0.0227(8) 0.047(4) Uani 1 1 d . . .
H43 H 0.6338 -0.0121 -0.0153 0.081(10) Uiso 1 1 calc R . .
C44 C 0.5972(10) 0.0428(6) 0.0283(8) 0.053(5) Uani 1 1 d . . .
C45 C 0.5817(13) 0.2298(7) 0.2032(10) 0.087(7) Uani 1 1 d . . .
H45A H 0.5959 0.1982 0.1955 0.081(10) Uiso 1 1 calc R . .
H45B H 0.5741 0.2318 0.2469 0.081(10) Uiso 1 1 calc R . .
H45C H 0.6225 0.2509 0.2010 0.081(10) Uiso 1 1 calc R . .
C46 C 0.6617(10) 0.0426(6) 0.0947(7) 0.064(6) Uani 1 1 d . . .
H46A H 0.6972 0.0173 0.0950 0.081(10) Uiso 1 1 calc R . .
H46B H 0.6394 0.0385 0.1309 0.081(10) Uiso 1 1 calc R . .
H46C H 0.6893 0.0720 0.1001 0.081(10) Uiso 1 1 calc R . .
P1 P 0.2876(3) 0.3879(2) 0.1919(3) 0.0704(16) Uani 1 1 d . . .
P2 P 0.0222(6) 0.1631(4) 0.4556(4) 0.131(3) Uani 1 1 d . . .
P3 P 0.0000 0.3215(2) 0.2500 0.0481(18) Uani 1 2 d S . .
F1 F 0.2143(8) 0.3655(5) 0.2050(7) 0.130(5) Uani 1 1 d . . .
F2 F 0.3405(8) 0.3462(4) 0.2240(6) 0.117(5) Uani 1 1 d . . .
F3 F 0.3603(8) 0.4098(5) 0.1755(7) 0.128(5) Uani 1 1 d . . .
F4 F 0.2337(8) 0.4306(5) 0.1581(8) 0.133(5) Uani 1 1 d . . .
F5 F 0.2635(7) 0.3607(5) 0.1213(6) 0.109(4) Uani 1 1 d . . .
F6 F 0.3108(8) 0.4143(5) 0.2605(6) 0.121(5) Uani 1 1 d . . .
F7 F 0.0169(15) 0.1257(8) 0.5088(11) 0.240(11) Uani 1 1 d . . .
F8 F 0.1011(11) 0.1403(9) 0.4538(13) 0.236(12) Uani 1 1 d . . .
F9 F 0.0223(13) 0.2012(6) 0.4040(9) 0.189(8) Uani 1 1 d . . .
F10 F -0.0590(10) 0.1849(8) 0.4497(12) 0.205(9) Uani 1 1 d . . .
F11 F -0.0227(13) 0.1284(8) 0.3924(10) 0.212(10) Uani 1 1 d . . .
F12 F 0.0621(13) 0.1971(8) 0.5142(10) 0.230(11) Uani 1 1 d . . .
F13 F 0.0002(5) 0.2822(3) 0.3045(4) 0.052(2) Uani 1 1 d . . .
F14 F 0.0926(6) 0.3212(3) 0.2738(4) 0.063(3) Uani 1 1 d . . .
F15 F 0.0001(6) 0.3618(3) 0.3044(4) 0.061(3) 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 82.7(6) . . ?
N1 Fe1 N3 173.4(5) . . ?
N1 Fe1 N4 92.3(5) . . ?
C25 Fe1 N1 96.1(6) . . ?
C26 Fe1 N1 89.8(5) . . ?
N3 Fe1 N2 94.0(5) . . ?
N2 Fe1 N4 91.9(5) . . ?
C25 Fe1 N2 178.8(6) . . ?
C26 Fe1 N2 89.4(5) . . ?
N3 Fe1 N4 82.1(5) . . ?
C25 Fe1 N3 87.2(6) . . ?
C26 Fe1 N3 95.9(5) . . ?
C25 Fe1 N4 88.1(5) . . ?
C26 Fe1 N4 177.6(6) . . ?
C25 Fe1 C26 90.6(6) . . ?
N5 Fe2 N6 91.0(5) 2_655 . ?
N5 Fe2 N9 99.9(5) 2_655 . ?
N6 Fe2 N9 169.1(5) . . ?
N5 Fe2 N8 176.3(5) 2_655 . ?
N6 Fe2 N8 91.2(4) . . ?
N9 Fe2 N8 78.1(5) . . ?
N5 Fe2 N7 109.9(5) 2_655 . ?
N6 Fe2 N7 88.7(5) . . ?
N9 Fe2 N7 86.5(4) . . ?
N8 Fe2 N7 73.3(5) . . ?
N5 Fe2 N10 101.8(4) 2_655 . ?
N6 Fe2 N10 98.3(5) . . ?
N9 Fe2 N10 80.7(4) . . ?
N8 Fe2 N10 74.8(5) . . ?
N7 Fe2 N10 147.4(4) . . ?
C1 N1 C5 115.7(14) . . ?
C1 N1 Fe1 132.2(12) . . ?
C5 N1 Fe1 112.1(10) . . ?
C12 N2 C9 116.8(14) . . ?
C12 N2 Fe1 130.8(13) . . ?
C9 N2 Fe1 112.4(10) . . ?
C13 N3 C17 117.6(14) . . ?
C13 N3 Fe1 129.9(11) . . ?
C17 N3 Fe1 111.8(11) . . ?
C24 N4 C21 118.5(14) . . ?
C24 N4 Fe1 128.9(12) . . ?
C21 N4 Fe1 112.6(11) . . ?
C25 N5 Fe2 177.9(12) . 2_655 ?
C26 N6 Fe2 163.3(12) . . ?
C31 N7 C27 118.5(15) . . ?
C31 N7 Fe2 113.3(11) . . ?
C27 N7 Fe2 128.1(12) . . ?
C32 N8 C33 111.2(13) . . ?
C32 N8 C39 108.0(12) . . ?
C33 N8 C39 114.8(11) . . ?
C32 N8 Fe2 106.5(8) . . ?
C33 N8 Fe2 109.1(9) . . ?
C39 N8 Fe2 106.8(9) . . ?
C34 N9 C38 117.2(14) . . ?
C34 N9 Fe2 116.0(12) . . ?
C38 N9 Fe2 125.2(11) . . ?
C40 N10 C44 115.8(13) . . ?
C40 N10 Fe2 112.3(10) . . ?
C44 N10 Fe2 131.9(11) . . ?
N1 C1 C2 125.0(17) . . ?
N1 C1 H1 117.5 . . ?
C2 C1 H1 117.5 . . ?
C3 C2 C1 120.1(18) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 119.8(17) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C6 126.8(18) . . ?
C3 C4 C5 119.2(16) . . ?
C6 C4 C5 113.9(17) . . ?
C9 C5 N1 115.0(15) . . ?
C9 C5 C4 124.9(15) . . ?
N1 C5 C4 120.1(15) . . ?
C7 C6 C4 121.8(18) . . ?
C7 C6 H6 119.1 . . ?
C4 C6 H6 119.1 . . ?
C6 C7 C8 125.1(17) . . ?
C6 C7 H7 117.5 . . ?
C8 C7 H7 117.5 . . ?
C10 C8 C7 130(2) . . ?
C10 C8 C9 114(2) . . ?
C7 C8 C9 116.0(19) . . ?
N2 C9 C5 117.7(14) . . ?
N2 C9 C8 124.2(17) . . ?
C5 C9 C8 118.0(19) . . ?
C11 C10 C8 123(2) . . ?
C11 C10 H10 118.6 . . ?
C8 C10 H10 118.6 . . ?
C10 C11 C12 119.6(18) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
N2 C12 C11 122.8(18) . . ?
N2 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
N3 C13 C14 122.6(16) . . ?
N3 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C15 C14 C13 121.8(17) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 117.2(16) . . ?
C14 C15 H15 121.4 . . ?
C16 C15 H15 121.4 . . ?
C15 C16 C17 119.4(15) . . ?
C15 C16 C18 124.9(17) . . ?
C17 C16 C18 115.8(16) . . ?
N3 C17 C21 117.5(15) . . ?
N3 C17 C16 121.2(14) . . ?
C21 C17 C16 121.0(14) . . ?
C19 C18 C16 121.4(18) . . ?
C19 C18 H18 119.3 . . ?
C16 C18 H18 119.3 . . ?
C18 C19 C20 121.4(17) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C21 C20 C19 118.0(17) . . ?
C21 C20 C22 117.5(17) . . ?
C19 C20 C22 124.4(15) . . ?
N4 C21 C20 122.5(16) . . ?
N4 C21 C17 115.0(14) . . ?
C20 C21 C17 122.2(16) . . ?
C23 C22 C20 119.4(15) . . ?
C23 C22 H22 120.3 . . ?
C20 C22 H22 120.3 . . ?
C22 C23 C24 120.7(18) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
N4 C24 C23 121.2(18) . . ?
N4 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
N5 C25 Fe1 175.3(13) . . ?
N6 C26 Fe1 177.8(13) . . ?
C28 C27 N7 120.6(19) . . ?
C28 C27 C45 123(2) . . ?
N7 C27 C45 116.5(16) . . ?
C29 C28 C27 123(2) . . ?
C29 C28 H28 118.5 . . ?
C27 C28 H28 118.5 . . ?
C28 C29 C30 118(2) . . ?
C28 C29 H29 121.0 . . ?
C30 C29 H29 121.0 . . ?
C29 C30 C31 118(2) . . ?
C29 C30 H30 121.1 . . ?
C31 C30 H30 121.1 . . ?
N7 C31 C30 121.8(17) . . ?
N7 C31 C32 116.0(14) . . ?
C30 C31 C32 122.2(17) . . ?
N8 C32 C31 109.3(13) . . ?
N8 C32 H32A 109.8 . . ?
C31 C32 H32A 109.8 . . ?
N8 C32 H32B 109.8 . . ?
C31 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
N8 C33 C34 114.7(13) . . ?
N8 C33 H33A 108.6 . . ?
C34 C33 H33A 108.6 . . ?
N8 C33 H33B 108.6 . . ?
C34 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
N9 C34 C35 122.7(16) . . ?
N9 C34 C33 116.6(14) . . ?
C35 C34 C33 120.0(15) . . ?
C36 C35 C34 120.6(17) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 117.3(17) . . ?
C35 C36 H36 121.3 . . ?
C37 C36 H36 121.3 . . ?
C38 C37 C36 117.9(18) . . ?
C38 C37 H37 121.0 . . ?
C36 C37 H37 121.0 . . ?
N9 C38 C37 124.2(16) . . ?
N9 C38 H38 117.9 . . ?
C37 C38 H38 117.9 . . ?
N8 C39 C40 110.9(13) . . ?
N8 C39 H39A 109.5 . . ?
C40 C39 H39A 109.5 . . ?
N8 C39 H39B 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
N10 C40 C41 124.7(16) . . ?
N10 C40 C39 116.0(12) . . ?
C41 C40 C39 119.1(15) . . ?
C42 C41 C40 118.4(17) . . ?
C42 C41 H41 120.8 . . ?
C40 C41 H41 120.8 . . ?
C43 C42 C41 118.0(16) . . ?
C43 C42 H42 121.0 . . ?
C41 C42 H42 121.0 . . ?
C42 C43 C44 121.9(17) . . ?
C42 C43 H43 119.0 . . ?
C44 C43 H43 119.0 . . ?
N10 C44 C43 121.0(16) . . ?
N10 C44 C46 116.8(15) . . ?
C43 C44 C46 122.2(16) . . ?
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 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
F2 P1 F1 93.0(9) . . ?
F2 P1 F6 90.6(7) . . ?
F1 P1 F6 92.6(8) . . ?
F2 P1 F3 87.5(8) . . ?
F1 P1 F3 177.5(8) . . ?
F6 P1 F3 89.8(8) . . ?
F2 P1 F4 179.2(9) . . ?
F1 P1 F4 87.4(8) . . ?
F6 P1 F4 90.0(8) . . ?
F3 P1 F4 92.1(9) . . ?
F2 P1 F5 89.4(7) . . ?
F1 P1 F5 87.2(8) . . ?
F6 P1 F5 179.8(10) . . ?
F3 P1 F5 90.4(7) . . ?
F4 P1 F5 90.0(8) . . ?
F9 P2 F12 90.8(14) . . ?
F9 P2 F10 81.8(13) . . ?
F12 P2 F10 90.9(13) . . ?
F9 P2 F7 176.1(14) . . ?
F12 P2 F7 88.8(14) . . ?
F10 P2 F7 94.3(13) . . ?
F9 P2 F8 94.9(12) . . ?
F12 P2 F8 93.8(14) . . ?
F10 P2 F8 174.3(14) . . ?
F7 P2 F8 89.0(13) . . ?
F9 P2 F11 88.0(12) . . ?
F12 P2 F11 177.9(16) . . ?
F10 P2 F11 87.2(12) . . ?
F7 P2 F11 92.3(14) . . ?
F8 P2 F11 88.0(14) . . ?
F14 P3 F14 179.5(8) . 2 ?
F14 P3 F13 90.0(5) . 2 ?
F14 P3 F13 89.6(5) 2 2 ?
F14 P3 F13 89.6(5) . . ?
F14 P3 F13 90.0(5) 2 . ?
F13 P3 F13 90.8(6) 2 . ?
F14 P3 F15 90.3(5) . 2 ?
F14 P3 F15 90.0(5) 2 2 ?
F13 P3 F15 90.0(4) 2 2 ?
F13 P3 F15 179.2(5) . 2 ?
F14 P3 F15 90.0(5) . . ?
F14 P3 F15 90.3(5) 2 . ?
F13 P3 F15 179.2(5) 2 . ?
F13 P3 F15 90.0(4) . . ?
F15 P3 F15 89.2(7) 2 . ?
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 1.952(13) . ?
Fe1 N2 1.985(13) . ?
Fe1 N3 1.971(13) . ?
Fe1 N4 2.020(12) . ?
Fe1 C25 1.897(15) . ?
Fe1 C26 1.918(17) . ?
Fe2 N5 2.084(13) 2_655 ?
Fe2 N6 2.092(14) . ?
Fe2 N7 2.294(13) . ?
Fe2 N8 2.219(11) . ?
Fe2 N9 2.196(13) . ?
Fe2 N10 2.347(12) . ?
N1 C1 1.320(19) . ?
N1 C5 1.429(18) . ?
N2 C12 1.330(19) . ?
N2 C9 1.359(19) . ?
N3 C13 1.301(19) . ?
N3 C17 1.370(17) . ?
N4 C24 1.35(2) . ?
N4 C21 1.351(18) . ?
N5 C25 1.145(16) . ?
N5 Fe2 2.084(13) 2_655 ?
N6 C26 1.164(17) . ?
N7 C31 1.326(19) . ?
N7 C27 1.35(2) . ?
N8 C32 1.478(17) . ?
N8 C33 1.491(18) . ?
N8 C39 1.492(19) . ?
N9 C34 1.290(17) . ?
N9 C38 1.32(2) . ?
N10 C40 1.337(17) . ?
N10 C44 1.361(19) . ?
C1 C2 1.40(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.33(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.38(2) . ?
C3 H3 0.9300 . ?
C4 C6 1.42(2) . ?
C4 C5 1.44(2) . ?
C5 C9 1.36(2) . ?
C6 C7 1.31(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.40(3) . ?
C7 H7 0.9300 . ?
C8 C10 1.38(3) . ?
C8 C9 1.44(2) . ?
C10 C11 1.35(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.38(2) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.39(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.35(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.37(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.42(2) . ?
C16 C18 1.47(2) . ?
C17 C21 1.41(2) . ?
C18 C19 1.38(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.42(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.38(2) . ?
C20 C22 1.43(2) . ?
C22 C23 1.32(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.40(2) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C27 C28 1.34(2) . ?
C27 C45 1.50(3) . ?
C28 C29 1.31(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.40(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.40(2) . ?
C30 H30 0.9300 . ?
C31 C32 1.52(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.51(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.39(2) . ?
C35 C36 1.32(2) . ?
C35 H35 0.9300 . ?
C36 C37 1.40(2) . ?
C36 H36 0.9300 . ?
C37 C38 1.36(2) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.53(2) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.380(19) . ?
C41 C42 1.37(2) . ?
C41 H41 0.9300 . ?
C42 C43 1.34(2) . ?
C42 H42 0.9300 . ?
C43 C44 1.39(2) . ?
C43 H43 0.9300 . ?
C44 C46 1.52(2) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
P1 F2 1.544(12) . ?
P1 F1 1.555(14) . ?
P1 F6 1.556(11) . ?
P1 F3 1.572(14) . ?
P1 F4 1.579(14) . ?
P1 F5 1.602(11) . ?
P2 F9 1.528(17) . ?
P2 F12 1.554(18) . ?
P2 F10 1.553(18) . ?
P2 F7 1.557(18) . ?
P2 F8 1.567(19) . ?
P2 F11 1.65(2) . ?
P3 F14 1.585(10) . ?
P3 F14 1.585(10) 2 ?
P3 F13 1.592(9) 2 ?
P3 F13 1.592(9) . ?
P3 F15 1.612(9) 2 ?
P3 F15 1.612(9) . ?
