#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/94/7109485.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_7109485
loop_
_publ_author_name
'Yizhu Liu'
'Tobias Harlang'
'Sophie E. Canton'
'Pavel Chabera'
'Karina Suarez-Alcantara'
'Andre Fleckhaus'
'Dimali A. Vithanage'
'Erik Goransson'
'Alice Corani'
'Reiner Lomoth'
'Villy Sundstrom'
'Kenneth Warnmark'
_publ_section_title
;
 Towards longer-lived metal-to-ligand charge transfer states of iron(II)
 complexes: an N-heterocyclic carbene approach
;
_journal_name_full               Chem.Commun.
_journal_page_first              6412
_journal_paper_doi               10.1039/c3cc43833c
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety
'2(C26 H26 Fe N10), 4(F6 P), 0.22(C2), 0.4(N), 0.38(C)'
_chemical_formula_sum            'C52.82 H52 F24 Fe2 N20.4 P4'
_chemical_formula_weight         1664.73
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.996(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.2230(6)
_cell_length_b                   11.5332(3)
_cell_length_c                   29.2642(8)
_cell_measurement_reflns_used    28857
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9007
_cell_measurement_theta_min      2.4815
_cell_volume                     6741.5(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_structure_refinement
'Bruker SHELXTL (Sheldrick, 2008) and WinGX (Farrugia, 1999)'
_computing_structure_solution
'Bruker SHELXTL (Sheldrick, 2008) and WinGX (Farrugia, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1829
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            148320
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.94
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     949
_refine_ls_number_reflns         16747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0680
_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)+(0.0663P)²+8.2577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1727
_reflns_number_gt                11589
_reflns_number_total             16747
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc43833c.txt
_cod_data_source_block           FeCAB2b
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C52.82 H52 F24 Fe2 N20.40 P4'
_cod_database_code               7109485
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Fe1 Fe 0.94544(2) 0.11204(4) 0.197795(15) 0.03542(12) Uani 1 1 d .
Fe2 Fe 0.20296(2) 0.33078(4) 0.439218(15) 0.03785(12) Uani 1 1 d .
P1 P 0.86253(5) 0.61033(10) 0.30183(4) 0.0572(3) Uani 1 1 d .
P2 P 0.85698(6) 0.20103(12) 0.44335(4) 0.0679(3) Uani 1 1 d .
P3 P 0.52066(5) 0.19141(10) 0.43074(4) 0.0562(3) Uani 1 1 d .
P4 P 0.28369(6) 0.83059(9) 0.32984(4) 0.0575(3) Uani 1 1 d .
F1 F 0.92768(14) 0.6896(3) 0.31653(11) 0.0991(10) Uani 1 1 d .
F2 F 0.81692(14) 0.7117(2) 0.31754(10) 0.0798(7) Uani 1 1 d .
F3 F 0.87296(16) 0.5580(2) 0.35296(9) 0.0872(8) Uani 1 1 d .
F4 F 0.85288(14) 0.6634(3) 0.25126(9) 0.1044(11) Uani 1 1 d .
F5 F 0.90804(17) 0.5085(3) 0.28670(12) 0.1160(12) Uani 1 1 d .
F6 F 0.79681(14) 0.5330(2) 0.28808(10) 0.0823(8) Uani 1 1 d .
F7 F 0.92645(17) 0.2504(3) 0.46843(13) 0.1242(13) Uani 1 1 d .
F8 F 0.86094(16) 0.2817(3) 0.40001(11) 0.0973(9) Uani 1 1 d .
F9 F 0.89490(19) 0.1026(3) 0.41977(12) 0.1137(11) Uani 1 1 d .
F10 F 0.81880(19) 0.3019(3) 0.46487(12) 0.1216(12) Uani 1 1 d .
F11 F 0.85246(19) 0.1180(3) 0.48610(11) 0.1209(12) Uani 1 1 d .
F12 F 0.78731(16) 0.1503(3) 0.41727(11) 0.1068(11) Uani 1 1 d .
F13 F 0.5047(2) 0.1565(5) 0.37863(12) 0.1598(18) Uani 1 1 d .
F14 F 0.50735(19) 0.0630(3) 0.44379(15) 0.1227(13) Uani 1 1 d .
F15 F 0.44485(15) 0.2272(3) 0.42989(15) 0.1187(12) Uani 1 1 d .
F16 F 0.53729(15) 0.3201(3) 0.41605(13) 0.1054(11) Uani 1 1 d .
F17 F 0.59733(14) 0.1597(3) 0.43054(12) 0.0996(10) Uani 1 1 d .
F18 F 0.5399(2) 0.2247(3) 0.48264(10) 0.1232(13) Uani 1 1 d .
F19 F 0.21718(15) 0.7549(3) 0.31669(14) 0.1195(13) Uani 1 1 d .
F20 F 0.32727(17) 0.7264(3) 0.31517(12) 0.1021(10) Uani 1 1 d .
F21 F 0.29337(17) 0.7803(3) 0.38003(10) 0.1137(12) Uani 1 1 d .
F22 F 0.2729(2) 0.8806(3) 0.27912(10) 0.1274(14) Uani 1 1 d .
F23 F 0.24037(17) 0.9359(3) 0.34449(12) 0.1110(11) Uani 1 1 d .
F24 F 0.34953(16) 0.9061(3) 0.34241(12) 0.1032(10) Uani 1 1 d .
N1 N 1.03504(14) 0.1136(3) 0.11891(10) 0.0462(7) Uani 1 1 d .
N2 N 0.96419(14) 0.2512(3) 0.12166(9) 0.0452(7) Uani 1 1 d .
N3 N 0.90133(13) 0.2551(2) 0.17843(9) 0.0386(6) Uani 1 1 d .
N4 N 0.85006(14) 0.2327(3) 0.24019(10) 0.0445(6) Uani 1 1 d .
N5 N 0.87113(15) 0.0833(3) 0.28409(10) 0.0483(7) Uani 1 1 d .
N6 N 0.82354(14) -0.0093(3) 0.13646(10) 0.0536(8) Uani 1 1 d .
N7 N 0.89965(16) -0.1155(3) 0.17562(11) 0.0518(7) Uani 1 1 d .
N8 N 0.98833(14) -0.0324(2) 0.21831(10) 0.0436(6) Uani 1 1 d .
N9 N 1.06787(14) 0.0806(3) 0.25741(10) 0.0527(8) Uani 1 1 d .
N10 N 1.05969(16) 0.2658(3) 0.25280(11) 0.0579(8) Uani 1 1 d .
N11 N 0.25967(13) 0.3674(2) 0.34621(9) 0.0406(6) Uani 1 1 d .
N12 N 0.29091(13) 0.2184(2) 0.38772(9) 0.0413(6) Uani 1 1 d .
N13 N 0.25363(14) 0.1907(2) 0.45518(9) 0.0404(6) Uani 1 1 d .
N14 N 0.20373(17) 0.1906(3) 0.51825(10) 0.0546(8) Uani 1 1 d .
N15 N 0.13423(17) 0.3261(3) 0.52874(11) 0.0592(8) Uani 1 1 d .
N16 N 0.08889(18) 0.1624(4) 0.39414(12) 0.0709(11) Uani 1 1 d .
N17 N 0.07287(15) 0.3472(4) 0.38883(11) 0.0642(10) Uani 1 1 d .
N18 N 0.15275(14) 0.4704(3) 0.42205(10) 0.0476(7) Uani 1 1 d .
N19 N 0.24230(16) 0.5622(3) 0.45935(11) 0.0524(7) Uani 1 1 d .
N20 N 0.32663(15) 0.4645(3) 0.49331(11) 0.0542(8) Uani 1 1 d .
N21 N 0.9945(7) 0.8919(14) 0.4164(11) 0.105(8) Uani 0.40(3) 1 d P
C1 C 0.98747(16) 0.1483(3) 0.14328(11) 0.0408(7) Uani 1 1 d .
C2 C 1.04205(19) 0.1917(4) 0.08355(13) 0.0566(10) Uani 1 1 d .
H2 H 1.0721 0.1848 0.0627 0.068 Uiso 1 1 calc R
C3 C 0.99853(19) 0.2774(4) 0.08477(13) 0.0549(9) Uani 1 1 d .
H3 H 0.9921 0.3415 0.0653 0.066 Uiso 1 1 calc R
C4 C 0.91489(17) 0.3113(3) 0.14017(12) 0.0439(8) Uani 1 1 d .
C5 C 0.8824(2) 0.4129(3) 0.12398(13) 0.0554(9) Uani 1 1 d .
H5 H 0.8924 0.4498 0.0976 0.066 Uiso 1 1 calc R
C6 C 0.8345(2) 0.4576(3) 0.14857(15) 0.0628(11) Uani 1 1 d .
H6 H 0.8114 0.5247 0.1382 0.075 Uiso 1 1 calc R
C7 C 0.8210(2) 0.4034(3) 0.18813(14) 0.0565(9) Uani 1 1 d .
H7 H 0.7897 0.4340 0.2050 0.068 Uiso 1 1 calc R
C8 C 0.85532(17) 0.3021(3) 0.20200(12) 0.0444(8) Uani 1 1 d .
C9 C 0.8116(2) 0.2451(4) 0.27565(14) 0.0591(10) Uani 1 1 d .
H9 H 0.7830 0.3060 0.2798 0.071 Uiso 1 1 calc R
C10 C 0.8242(2) 0.1521(4) 0.30217(14) 0.0601(10) Uani 1 1 d .
H10 H 0.8052 0.1353 0.3283 0.072 Uiso 1 1 calc R
C11 C 0.88794(16) 0.1315(3) 0.24552(11) 0.0405(7) Uani 1 1 d .
C12 C 1.0773(2) 0.0104(4) 0.12993(15) 0.0615(10) Uani 1 1 d .
H12A H 1.1074 0.0028 0.1078 0.092 Uiso 1 1 calc R
H12B H 1.0495 -0.0574 0.1288 0.092 Uiso 1 1 calc R
H12C H 1.1026 0.0183 0.1604 0.092 Uiso 1 1 calc R
C13 C 0.8938(2) -0.0312(4) 0.30267(14) 0.0646(11) Uani 1 1 d .
H13A H 0.8753 -0.0463 0.3303 0.097 Uiso 1 1 calc R
H13B H 0.9418 -0.0319 0.3097 0.097 Uiso 1 1 calc R
H13C H 0.8792 -0.0899 0.2801 0.097 Uiso 1 1 calc R
C14 C 0.88193(17) -0.0005(3) 0.16515(11) 0.0445(8) Uani 1 1 d .
C15 C 0.8047(2) -0.1256(5) 0.12932(17) 0.0769(14) Uani 1 1 d .
H15 H 0.7662 -0.1522 0.1107 0.092 Uiso 1 1 calc R
C16 C 0.8516(3) -0.1916(4) 0.15377(18) 0.0751(13) Uani 1 1 d .
H16 H 0.8521 -0.2721 0.1558 0.090 Uiso 1 1 calc R
C17 C 0.95969(19) -0.1352(3) 0.20507(14) 0.0514(9) Uani 1 1 d .
C18 C 0.9883(2) -0.2407(4) 0.22011(18) 0.0710(13) Uani 1 1 d .
H18 H 0.9679 -0.3106 0.2102 0.085 Uiso 1 1 calc R
C19 C 1.0475(3) -0.2383(5) 0.2499(2) 0.0853(16) Uani 1 1 d .
H19 H 1.0676 -0.3078 0.2606 0.102 Uiso 1 1 calc R
C20 C 1.0782(2) -0.1349(5) 0.26457(16) 0.0716(13) Uani 1 1 d .
H20 H 1.1183 -0.1337 0.2850 0.086 Uiso 1 1 calc R
C21 C 1.04725(18) -0.0333(4) 0.24783(13) 0.0511(9) Uani 1 1 d .
C22 C 1.02633(17) 0.1687(3) 0.23794(11) 0.0440(8) Uani 1 1 d .
C23 C 1.1259(2) 0.1246(5) 0.28338(14) 0.0727(13) Uani 1 1 d .
H23 H 1.1612 0.0823 0.2995 0.087 Uiso 1 1 calc R
C24 C 1.1208(2) 0.2387(6) 0.28049(15) 0.0778(14) Uani 1 1 d .
H24 H 1.1522 0.2918 0.2944 0.093 Uiso 1 1 calc R
C25 C 0.7835(2) 0.0879(4) 0.11522(14) 0.0704(12) Uani 1 1 d .
H25A H 0.7445 0.0587 0.0956 0.106 Uiso 1 1 calc R
H25B H 0.8097 0.1332 0.0972 0.106 Uiso 1 1 calc R
H25C H 0.7699 0.1356 0.1390 0.106 Uiso 1 1 calc R
C26 C 1.0368(2) 0.3843(4) 0.24028(18) 0.0782(14) Uani 1 1 d .
H26A H 1.0689 0.4390 0.2553 0.117 Uiso 1 1 calc R
H26B H 0.9943 0.3974 0.2500 0.117 Uiso 1 1 calc R
H26C H 1.0324 0.3939 0.2074 0.117 Uiso 1 1 calc R
C27 C 0.25078(15) 0.3157(3) 0.38621(10) 0.0371(7) Uani 1 1 d .
C28 C 0.30286(19) 0.3026(3) 0.32338(13) 0.0521(9) Uani 1 1 d .
H28 H 0.3157 0.3211 0.2951 0.062 Uiso 1 1 calc R
C29 C 0.32266(19) 0.2096(3) 0.34909(12) 0.0507(9) Uani 1 1 d .
H29 H 0.3516 0.1514 0.3425 0.061 Uiso 1 1 calc R
C30 C 0.29437(17) 0.1473(3) 0.42693(11) 0.0422(7) Uani 1 1 d .
C31 C 0.33268(19) 0.0487(3) 0.43740(13) 0.0526(9) Uani 1 1 d .
H31 H 0.3610 0.0217 0.4176 0.063 Uiso 1 1 calc R
C32 C 0.3276(2) -0.0086(3) 0.47836(14) 0.0595(10) Uani 1 1 d .
H32 H 0.3529 -0.0750 0.4863 0.071 Uiso 1 1 calc R
C33 C 0.2847(2) 0.0325(3) 0.50770(14) 0.0597(10) Uani 1 1 d .
H33 H 0.2804 -0.0059 0.5350 0.072 Uiso 1 1 calc R
C34 C 0.24888(19) 0.1328(3) 0.49468(12) 0.0477(8) Uani 1 1 d .
C35 C 0.17493(18) 0.2911(3) 0.49867(12) 0.0488(8) Uani 1 1 d .
C36 C 0.1813(3) 0.1648(4) 0.55990(14) 0.0724(13) Uani 1 1 d .
H36 H 0.1935 0.1017 0.5792 0.087 Uiso 1 1 calc R
C37 C 0.1388(3) 0.2494(4) 0.56625(15) 0.0771(14) Uani 1 1 d .
H37 H 0.1159 0.2563 0.5913 0.092 Uiso 1 1 calc R
C38 C 0.2318(2) 0.4812(3) 0.33009(13) 0.0538(9) Uani 1 1 d .
H38A H 0.2450 0.4992 0.3008 0.081 Uiso 1 1 calc R
H38B H 0.2485 0.5397 0.3522 0.081 Uiso 1 1 calc R
H38C H 0.1838 0.4785 0.3268 0.081 Uiso 1 1 calc R
C39 C 0.0912(3) 0.4284(5) 0.52316(18) 0.0865(15) Uani 1 1 d .
H39A H 0.0675 0.4344 0.5490 0.130 Uiso 1 1 calc R
H39B H 0.0598 0.4216 0.4951 0.130 Uiso 1 1 calc R
H39C H 0.1182 0.4964 0.5217 0.130 Uiso 1 1 calc R
C40 C 0.12030(17) 0.2635(4) 0.40585(12) 0.0508(9) Uani 1 1 d .
C41 C 0.0239(3) 0.1820(7) 0.37045(18) 0.097(2) Uani 1 1 d .
H41 H -0.0066 0.1248 0.3589 0.116 Uiso 1 1 calc R
C42 C 0.0132(2) 0.2956(7) 0.36729(18) 0.0928(19) Uani 1 1 d .
H42 H -0.0257 0.3330 0.3537 0.111 Uiso 1 1 calc R
C43 C 0.09045(19) 0.4629(4) 0.39637(14) 0.0622(11) Uani 1 1 d .
C44 C 0.0535(3) 0.5609(6) 0.38201(18) 0.0932(18) Uani 1 1 d .
H44 H 0.0107 0.5552 0.3650 0.112 Uiso 1 1 calc R
C45 C 0.0823(3) 0.6678(6) 0.3939(2) 0.102(2) Uani 1 1 d .
H45 H 0.0586 0.7348 0.3841 0.122 Uiso 1 1 calc R
C46 C 0.1455(3) 0.6781(4) 0.41982(18) 0.0843(15) Uani 1 1 d .
H46 H 0.1644 0.7501 0.4279 0.101 Uiso 1 1 calc R
C47 C 0.1790(2) 0.5760(3) 0.43313(13) 0.0546(9) Uani 1 1 d .
C48 C 0.26616(17) 0.4495(3) 0.46736(11) 0.0434(8) Uani 1 1 d .
C49 C 0.2889(3) 0.6428(4) 0.48047(17) 0.0732(13) Uani 1 1 d .
H49 H 0.2846 0.7231 0.4800 0.088 Uiso 1 1 calc R
C50 C 0.3407(2) 0.5817(4) 0.50131(16) 0.0702(13) Uani 1 1 d .
H50 H 0.3796 0.6118 0.5183 0.084 Uiso 1 1 calc R
C51 C 0.1186(3) 0.0483(5) 0.4043(2) 0.102(2) Uani 1 1 d .
H51A H 0.0868 -0.0105 0.3927 0.153 Uiso 1 1 calc R
H51B H 0.1309 0.0395 0.4371 0.153 Uiso 1 1 calc R
H51C H 0.1578 0.0408 0.3897 0.153 Uiso 1 1 calc R
C52 C 0.3733(2) 0.3710(5) 0.50997(16) 0.0757(13) Uani 1 1 d .
H52A H 0.4130 0.4034 0.5277 0.113 Uiso 1 1 calc R
H52B H 0.3851 0.3291 0.4840 0.113 Uiso 1 1 calc R
H52C H 0.3525 0.3192 0.5291 0.113 Uiso 1 1 calc R
C53 C 0.9902(7) 0.9201(19) 0.4497(13) 0.098(12) Uani 0.39(4) 1 d P
C54 C 0.9819(11) 0.9562(19) 0.4997(11) 0.147(12) Uani 0.43(2) 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'
F F 0.0171 0.0103 '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'
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
N3 Fe1 N8 178.63(12) .
N3 Fe1 C11 79.17(13) .
N8 Fe1 C11 99.48(13) .
N3 Fe1 C14 100.72(14) .
N8 Fe1 C14 79.00(14) .
C11 Fe1 C14 90.39(13) .
N3 Fe1 C1 79.48(13) .
N8 Fe1 C1 101.88(13) .
C11 Fe1 C1 158.62(15) .
C14 Fe1 C1 94.51(13) .
N3 Fe1 C22 101.27(13) .
N8 Fe1 C22 79.03(14) .
C11 Fe1 C22 93.82(13) .
C14 Fe1 C22 158.01(16) .
C1 Fe1 C22 89.39(13) .
N18 Fe2 N13 178.86(12) .
N18 Fe2 C40 80.06(15) .
N13 Fe2 C40 99.68(15) .
N18 Fe2 C27 99.96(13) .
N13 Fe2 C27 78.94(12) .
C40 Fe2 C27 93.35(13) .
N18 Fe2 C48 78.97(14) .
N13 Fe2 C48 101.31(13) .
C40 Fe2 C48 158.99(17) .
C27 Fe2 C48 91.41(13) .
N18 Fe2 C35 102.23(14) .
N13 Fe2 C35 78.87(14) .
C40 Fe2 C35 90.41(14) .
C27 Fe2 C35 157.81(15) .
C48 Fe2 C35 92.86(14) .
F4 P1 F5 91.0(2) .
F4 P1 F3 179.3(2) .
F5 P1 F3 89.10(18) .
F4 P1 F6 90.27(17) .
F5 P1 F6 90.71(18) .
F3 P1 F6 90.43(16) .
F4 P1 F2 89.64(17) .
F5 P1 F2 179.36(19) .
F3 P1 F2 90.26(15) .
F6 P1 F2 89.21(15) .
F4 P1 F1 90.36(17) .
F5 P1 F1 90.5(2) .
F3 P1 F1 88.94(17) .
F6 P1 F1 178.64(18) .
F2 P1 F1 89.59(17) .
F10 P2 F8 88.6(2) .
F10 P2 F7 90.2(2) .
F8 P2 F7 90.4(2) .
F10 P2 F9 177.6(2) .
F8 P2 F9 89.07(18) .
F7 P2 F9 90.3(2) .
F10 P2 F11 92.2(2) .
F8 P2 F11 178.8(2) .
F7 P2 F11 90.4(2) .
F9 P2 F11 90.2(2) .
F10 P2 F12 90.6(2) .
F8 P2 F12 89.10(17) .
F7 P2 F12 179.0(2) .
F9 P2 F12 88.9(2) .
F11 P2 F12 90.01(19) .
F18 P3 F13 177.4(3) .
F18 P3 F14 91.2(2) .
F13 P3 F14 88.7(3) .
F18 P3 F15 92.6(2) .
F13 P3 F15 90.0(2) .
F14 P3 F15 92.7(2) .
F18 P3 F17 88.0(2) .
F13 P3 F17 89.4(2) .
F14 P3 F17 89.32(19) .
F15 P3 F17 177.9(2) .
F18 P3 F16 90.1(2) .
F13 P3 F16 89.8(2) .
F14 P3 F16 177.0(2) .
F15 P3 F16 89.88(18) .
F17 P3 F16 88.08(17) .
F21 P4 F22 179.2(2) .
F21 P4 F24 90.5(2) .
F22 P4 F24 90.3(2) .
F21 P4 F20 88.85(19) .
F22 P4 F20 91.3(2) .
F24 P4 F20 89.82(19) .
F21 P4 F23 91.3(2) .
F22 P4 F23 88.5(2) .
F24 P4 F23 89.77(19) .
F20 P4 F23 179.6(2) .
F21 P4 F19 90.0(2) .
F22 P4 F19 89.2(2) .
F24 P4 F19 179.5(2) .
F20 P4 F19 90.19(19) .
F23 P4 F19 90.21(19) .
C1 N1 C2 111.4(3) .
C1 N1 C12 124.3(3) .
C2 N1 C12 124.2(3) .
C4 N2 C1 117.4(3) .
C4 N2 C3 131.5(3) .
C1 N2 C3 111.1(3) .
C8 N3 C4 118.2(3) .
C8 N3 Fe1 121.2(2) .
C4 N3 Fe1 120.6(2) .
C11 N4 C8 117.5(3) .
C11 N4 C9 111.3(3) .
C8 N4 C9 131.1(3) .
C11 N5 C10 110.9(3) .
C11 N5 C13 125.0(3) .
C10 N5 C13 123.9(3) .
C14 N6 C15 111.0(4) .
C14 N6 C25 125.6(3) .
C15 N6 C25 123.4(4) .
C16 N7 C17 131.4(4) .
C16 N7 C14 111.3(4) .
C17 N7 C14 117.4(3) .
C17 N8 C21 118.0(3) .
C17 N8 Fe1 121.1(2) .
C21 N8 Fe1 120.8(3) .
C22 N9 C23 111.3(4) .
C22 N9 C21 117.8(3) .
C23 N9 C21 130.9(4) .
C22 N10 C24 110.7(4) .
C22 N10 C26 124.9(3) .
C24 N10 C26 124.4(4) .
C27 N11 C28 110.8(3) .
C27 N11 C38 125.0(3) .
C28 N11 C38 124.0(3) .
C27 N12 C29 112.2(3) .
C27 N12 C30 117.0(3) .
C29 N12 C30 130.8(3) .
C30 N13 C34 118.2(3) .
C30 N13 Fe2 120.9(2) .
C34 N13 Fe2 120.9(2) .
C35 N14 C34 117.5(3) .
C35 N14 C36 111.6(4) .
C34 N14 C36 130.9(4) .
C35 N15 C37 110.4(4) .
C35 N15 C39 125.4(4) .
C37 N15 C39 124.2(4) .
C40 N16 C41 110.7(5) .
C40 N16 C51 124.5(4) .
C41 N16 C51 124.8(5) .
C43 N17 C40 117.6(3) .
C43 N17 C42 131.2(5) .
C40 N17 C42 111.2(5) .
C47 N18 C43 119.0(4) .
C47 N18 Fe2 121.4(2) .
C43 N18 Fe2 119.6(3) .
C48 N19 C47 117.5(3) .
C48 N19 C49 110.7(4) .
C47 N19 C49 131.7(4) .
C48 N20 C50 111.3(4) .
C48 N20 C52 125.0(3) .
C50 N20 C52 123.6(4) .
N1 C1 N2 103.4(3) .
N1 C1 Fe1 143.4(3) .
N2 C1 Fe1 113.1(2) .
C3 C2 N1 108.4(3) .
C2 C3 N2 105.6(3) .
N3 C4 C5 122.6(3) .
N3 C4 N2 109.4(3) .
C5 C4 N2 128.0(3) .
C4 C5 C6 117.7(4) .
C7 C6 C5 120.7(4) .
C6 C7 C8 118.1(4) .
N3 C8 C7 122.7(3) .
N3 C8 N4 108.9(3) .
C7 C8 N4 128.4(3) .
C10 C9 N4 105.8(4) .
C9 C10 N5 108.5(3) .
N5 C11 N4 103.5(3) .
N5 C11 Fe1 143.4(3) .
N4 C11 Fe1 113.1(2) .
N6 C14 N7 103.7(3) .
N6 C14 Fe1 143.0(3) .
N7 C14 Fe1 113.3(2) .
C16 C15 N6 108.2(4) .
C15 C16 N7 105.9(4) .
N8 C17 C18 122.7(4) .
N8 C17 N7 109.1(3) .
C18 C17 N7 128.2(4) .
C19 C18 C17 117.7(5) .
C18 C19 C20 121.4(4) .
C19 C20 C21 117.8(4) .
N8 C21 C20 122.4(4) .
N8 C21 N9 109.0(3) .
C20 C21 N9 128.6(4) .
N10 C22 N9 103.7(3) .
N10 C22 Fe1 142.8(3) .
N9 C22 Fe1 113.4(3) .
C24 C23 N9 106.1(4) .
C23 C24 N10 108.2(4) .
N11 C27 N12 103.3(3) .
N11 C27 Fe2 142.7(3) .
N12 C27 Fe2 114.0(2) .
C29 C28 N11 108.4(3) .
C28 C29 N12 105.3(3) .
N13 C30 C31 122.9(3) .
N13 C30 N12 109.1(3) .
C31 C30 N12 128.0(3) .
C30 C31 C32 118.0(4) .
C31 C32 C33 120.5(4) .
C34 C33 C32 117.6(4) .
N13 C34 C33 122.9(4) .
N13 C34 N14 109.0(3) .
C33 C34 N14 128.1(3) .
N15 C35 N14 103.9(3) .
N15 C35 Fe2 142.4(3) .
N14 C35 Fe2 113.6(3) .
C37 C36 N14 105.7(4) .
C36 C37 N15 108.5(4) .
N16 C40 N17 103.7(3) .
N16 C40 Fe2 143.3(3) .
N17 C40 Fe2 112.9(3) .
C42 C41 N16 108.8(4) .
C41 C42 N17 105.5(5) .
N18 C43 C44 121.6(5) .
N18 C43 N17 109.8(3) .
C44 C43 N17 128.6(4) .
C43 C44 C45 117.7(5) .
C46 C45 C44 122.0(5) .
C47 C46 C45 116.8(5) .
N18 C47 C46 123.0(4) .
N18 C47 N19 108.8(3) .
C46 C47 N19 128.2(4) .
N20 C48 N19 103.6(3) .
N20 C48 Fe2 143.2(3) .
N19 C48 Fe2 113.2(2) .
C50 C49 N19 106.2(4) .
C49 C50 N20 108.1(4) .
N21 C53 C54 177(2) .
C54 C54 C53 95(3) 3_776
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N3 1.919(3) .
Fe1 N8 1.930(3) .
Fe1 C11 1.965(3) .
Fe1 C14 1.965(3) .
Fe1 C1 1.966(3) .
Fe1 C22 1.970(3) .
Fe2 N18 1.928(3) .
Fe2 N13 1.931(3) .
Fe2 C40 1.960(3) .
Fe2 C27 1.960(3) .
Fe2 C48 1.964(3) .
Fe2 C35 1.966(4) .
P1 F4 1.585(3) .
P1 F5 1.597(3) .
P1 F3 1.597(3) .
P1 F6 1.599(3) .
P1 F2 1.600(3) .
P1 F1 1.606(3) .
P2 F10 1.581(3) .
P2 F8 1.585(3) .
P2 F7 1.586(3) .
P2 F9 1.587(3) .
P2 F11 1.589(3) .
P2 F12 1.604(3) .
P3 F18 1.556(3) .
P3 F13 1.561(3) .
P3 F14 1.563(3) .
P3 F15 1.584(3) .
P3 F17 1.594(3) .
P3 F16 1.595(3) .
P4 F21 1.562(3) .
P4 F22 1.576(3) .
P4 F24 1.585(3) .
P4 F20 1.589(3) .
P4 F23 1.595(3) .
P4 F19 1.599(3) .
N1 C1 1.345(4) .
N1 C2 1.396(5) .
N1 C12 1.472(5) .
N2 C4 1.392(4) .
N2 C1 1.392(4) .
N2 C3 1.405(4) .
N3 C8 1.355(4) .
N3 C4 1.358(4) .
N4 C11 1.391(4) .
N4 C8 1.392(4) .
N4 C9 1.399(4) .
N5 C11 1.348(4) .
N5 C10 1.402(5) .
N5 C13 1.474(5) .
N6 C14 1.341(4) .
N6 C15 1.401(6) .
N6 C25 1.464(5) .
N7 C16 1.389(5) .
N7 C17 1.393(5) .
N7 C14 1.396(5) .
N8 C17 1.350(5) .
N8 C21 1.358(4) .
N9 C22 1.383(5) .
N9 C23 1.391(5) .
N9 C21 1.393(5) .
N10 C22 1.345(5) .
N10 C24 1.403(6) .
N10 C26 1.471(6) .
N11 C27 1.351(4) .
N11 C28 1.397(5) .
N11 C38 1.476(4) .
N12 C27 1.381(4) .
N12 C29 1.388(4) .
N12 C30 1.403(4) .
N13 C30 1.351(4) .
N13 C34 1.352(4) .
N14 C35 1.381(5) .
N14 C34 1.397(5) .
N14 C36 1.398(5) .
N15 C35 1.357(5) .
N15 C37 1.402(6) .
N15 C39 1.459(6) .
N16 C40 1.346(5) .
N16 C41 1.405(7) .
N16 C51 1.459(7) .
N17 C43 1.390(6) .
N17 C40 1.397(5) .
N17 C42 1.404(6) .
N18 C47 1.347(5) .
N18 C43 1.365(5) .
N19 C48 1.393(5) .
N19 C47 1.395(5) .
N19 C49 1.397(5) .
N20 C48 1.346(4) .
N20 C50 1.393(5) .
N20 C52 1.466(6) .
N21 C53 1.04(2) .
C2 C3 1.328(6) .
C4 C5 1.389(5) .
C5 C6 1.393(6) .
C6 C7 1.380(6) .
C7 C8 1.388(5) .
C9 C10 1.325(6) .
C15 C16 1.334(7) .
C17 C18 1.389(6) .
C18 C19 1.368(7) .
C19 C20 1.380(7) .
C20 C21 1.382(5) .
C23 C24 1.322(7) .
C28 C29 1.335(5) .
C30 C31 1.384(5) .
C31 C32 1.387(5) .
C32 C33 1.395(6) .
C33 C34 1.387(5) .
C36 C37 1.333(7) .
C41 C42 1.328(9) .
C43 C44 1.384(7) .
C44 C45 1.385(8) .
C45 C46 1.385(8) .
C46 C47 1.384(6) .
C49 C50 1.330(7) .
C53 C54 1.55(5) .
C54 C54 1.24(4) 3_776
