#------------------------------------------------------------------------------
#$Date: 2016-03-21 15:14:41 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178741 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/52/4085279.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_4085279
loop_
_publ_author_name
'Lissel, Franziska'
'Blacque, Olivier'
'Venkatesan, Koushik'
'Berke, Heinz'
_publ_section_title
;
 Structural and Electronic Variations of sp/sp2Carbon-Based Bridges in Di-
 and Trinuclear Redox-Active Iron Complexes Bearing Fe(diphosphine)2X (X =
 I, NCS) Moieties
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              408
_journal_paper_doi               10.1021/om500602m
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C50 H100 Fe2 I2 P8'
_chemical_formula_sum            'C50 H100 Fe2 I2 P8'
_chemical_formula_weight         1314.56
_chemical_name_systematic
(μ²-1,4-Benzenediethynyl)-tetrakis(ethane-1,2-diylbis(diethylphosphine))-diiodo-diiron
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.748(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.5189(4)
_cell_length_b                   9.9102(2)
_cell_length_c                   18.2717(3)
_cell_measurement_reflns_used    18605
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      32.43
_cell_measurement_theta_min      2.86
_cell_volume                     2963.87(11)
_computing_cell_refinement
;
CrysAlisPro, version 1.171.36.20 ((Agilent Technologies, 2012)
;
_computing_data_collection
;
CrysAlisPro, version 1.171.36.24a (Agilent Technologies, 2012)
;
_computing_data_reduction
;
CrysAlisPro, version 1.171.36.20 (Agilent Technologies, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and/or Mercury (Macrae et
al.,
2006)
;
_computing_publication_material
; 
WinGX (Farrugia, 1999), PLATON for Windows (Spek, 2003) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement  ' SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    ' SHELXS97 (Sheldrick, 2008) '
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'omega 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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47537
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.779
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Version 1.171.36.20 (Agilent Technologies, 2012)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.722
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         8570
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0396P)²+6.3761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                7514
_reflns_number_total             8570
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500602m_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4085279--4085285.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4085279
#BEGIN Tags that were not found in dictionaries:
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.18561(15) 0.7088(3) 0.11853(13) 0.0188(5) Uani 1 1 d . . .
C2 C 0.13176(17) 0.6420(3) 0.08368(14) 0.0231(5) Uani 1 1 d . . .
C3 C 0.06564(15) 0.5708(3) 0.04165(13) 0.0196(5) Uani 1 1 d . . .
C4 C 0.05351(16) 0.4328(3) 0.05215(15) 0.0227(5) Uani 1 1 d . . .
H4 H 0.0890 0.3865 0.0873 0.027 Uiso 1 1 calc R . .
C5 C 0.01020(17) 0.6366(3) -0.01130(15) 0.0242(5) Uani 1 1 d . . .
H5 H 0.0162 0.7285 -0.0192 0.029 Uiso 1 1 calc R . .
C6 C 0.42568(18) 0.6215(3) 0.16360(15) 0.0293(6) Uani 1 1 d . . .
H6A H 0.4564 0.5665 0.1331 0.035 Uiso 1 1 calc R . .
H6B H 0.4640 0.6691 0.1995 0.035 Uiso 1 1 calc R . .
C7 C 0.3689(2) 0.5324(3) 0.20309(16) 0.0306(6) Uani 1 1 d . . .
H7A H 0.4007 0.4763 0.2398 0.037 Uiso 1 1 calc R . .
H7B H 0.3366 0.4742 0.1678 0.037 Uiso 1 1 calc R . .
C8 C 0.4344(2) 0.8573(3) 0.07046(18) 0.0330(7) Uani 1 1 d . . .
H8A H 0.4145 0.8765 0.0191 0.040 Uiso 1 1 calc R . .
H8B H 0.4342 0.9417 0.0973 0.040 Uiso 1 1 calc R . .
C9 C 0.5232(2) 0.8104(4) 0.0746(2) 0.0489(10) Uani 1 1 d . . .
H9A H 0.5443 0.7901 0.1250 0.073 Uiso 1 1 calc R . .
H9B H 0.5553 0.8807 0.0567 0.073 Uiso 1 1 calc R . .
H9C H 0.5256 0.7311 0.0449 0.073 Uiso 1 1 calc R . .
C10 C 0.32421(17) 0.6378(3) 0.02513(15) 0.0245(5) Uani 1 1 d . . .
H10A H 0.2850 0.5741 0.0400 0.029 Uiso 1 1 calc R . .
H10B H 0.2949 0.6959 -0.0122 0.029 Uiso 1 1 calc R . .
C11 C 0.38674(19) 0.5584(3) -0.01115(16) 0.0291(6) Uani 1 1 d . . .
H11A H 0.4260 0.6194 -0.0270 0.044 Uiso 1 1 calc R . .
H11B H 0.3596 0.5103 -0.0530 0.044 Uiso 1 1 calc R . .
H11C H 0.4141 0.4955 0.0237 0.044 Uiso 1 1 calc R . .
C12 C 0.2204(2) 0.5319(3) 0.26929(19) 0.0319(6) Uani 1 1 d . . .
H12A H 0.1922 0.5743 0.3064 0.038 Uiso 1 1 calc R . .
H12B H 0.1812 0.5216 0.2251 0.038 Uiso 1 1 calc R . .
C13 C 0.2477(3) 0.3906(3) 0.2970(2) 0.0442(9) Uani 1 1 d . . .
H13A H 0.2759 0.3468 0.2609 0.066 Uiso 1 1 calc R . .
H13B H 0.2007 0.3382 0.3047 0.066 Uiso 1 1 calc R . .
H13C H 0.2837 0.3983 0.3427 0.066 Uiso 1 1 calc R . .
C14 C 0.35824(18) 0.6676(3) 0.34198(14) 0.0275(6) Uani 1 1 d . . .
H14A H 0.3386 0.7490 0.3632 0.033 Uiso 1 1 calc R . .
H14B H 0.3444 0.5925 0.3720 0.033 Uiso 1 1 calc R . .
C15 C 0.45144(19) 0.6762(4) 0.34878(17) 0.0367(7) Uani 1 1 d . . .
H15A H 0.4721 0.5987 0.3258 0.055 Uiso 1 1 calc R . .
H15B H 0.4739 0.6787 0.4000 0.055 Uiso 1 1 calc R . .
H15C H 0.4667 0.7566 0.3248 0.055 Uiso 1 1 calc R . .
C16 C 0.1363(2) 1.0609(3) 0.20139(17) 0.0341(7) Uani 1 1 d . . .
H16A H 0.0856 1.0881 0.2182 0.041 Uiso 1 1 calc R . .
H16B H 0.1779 1.1275 0.2178 0.041 Uiso 1 1 calc R . .
C17 C 0.1250(2) 1.0493(4) 0.11688(18) 0.0377(8) Uani 1 1 d . A .
H17A H 0.1132 1.1373 0.0947 0.045 Uiso 1 1 calc R . .
H17B H 0.0798 0.9895 0.1003 0.045 Uiso 1 1 calc R . .
C18 C 0.0695(2) 0.8039(4) 0.2263(3) 0.0449(9) Uani 1 1 d . . .
H18A H 0.0544 0.7876 0.1739 0.054 Uiso 1 1 calc R . .
H18B H 0.0784 0.7165 0.2499 0.054 Uiso 1 1 calc R . .
C19 C -0.0026(2) 0.8683(4) 0.2550(3) 0.0478(9) Uani 1 1 d . . .
H19A H 0.0070 0.8713 0.3079 0.072 Uiso 1 1 calc R . .
H19B H -0.0508 0.8162 0.2394 0.072 Uiso 1 1 calc R . .
H19C H -0.0098 0.9583 0.2358 0.072 Uiso 1 1 calc R . .
C20 C 0.1888(2) 0.9140(4) 0.33895(17) 0.0396(8) Uani 1 1 d . . .
H20A H 0.1676 0.8351 0.3614 0.047 Uiso 1 1 calc R . .
H20B H 0.2476 0.9136 0.3526 0.047 Uiso 1 1 calc R . .
C21 C 0.1549(3) 1.0394(4) 0.3734(2) 0.0468(9) Uani 1 1 d . . .
H21A H 0.1778 1.1190 0.3543 0.070 Uiso 1 1 calc R . .
H21B H 0.1691 1.0365 0.4260 0.070 Uiso 1 1 calc R . .
H21C H 0.0965 1.0413 0.3613 0.070 Uiso 1 1 calc R . .
C22A C 0.2855(3) 1.1310(5) 0.0808(3) 0.0361(12) Uani 0.747(9) 1 d PD A 1
H22A H 0.2937 1.1760 0.1284 0.043 Uiso 0.747(9) 1 calc PR A 1
H22B H 0.3385 1.0991 0.0710 0.043 Uiso 0.747(9) 1 calc PR A 1
C23A C 0.2561(3) 1.2358(5) 0.0226(3) 0.0461(15) Uani 0.747(9) 1 d PD A 1
H23A H 0.2554 1.1972 -0.0256 0.069 Uiso 0.747(9) 1 calc PR A 1
H23B H 0.2923 1.3120 0.0277 0.069 Uiso 0.747(9) 1 calc PR A 1
H23C H 0.2020 1.2646 0.0290 0.069 Uiso 0.747(9) 1 calc PR A 1
C22B C 0.2464(9) 1.1638(6) 0.0881(10) 0.042(4) Uani 0.253(9) 1 d PD A 2
H22C H 0.1999 1.2138 0.0640 0.050 Uiso 0.253(9) 1 calc PR A 2
H22D H 0.2581 1.1962 0.1385 0.050 Uiso 0.253(9) 1 calc PR A 2
C23B C 0.3199(10) 1.1903(19) 0.0482(11) 0.062(6) Uani 0.253(9) 1 d PD A 2
H23D H 0.3684 1.1576 0.0777 0.093 Uiso 0.253(9) 1 calc PR A 2
H23E H 0.3249 1.2855 0.0403 0.093 Uiso 0.253(9) 1 calc PR A 2
H23F H 0.3126 1.1446 0.0015 0.093 Uiso 0.253(9) 1 calc PR A 2
C24 C 0.1891(2) 0.9321(4) -0.00815(16) 0.0327(6) Uani 1 1 d . A .
H24A H 0.2358 0.9440 -0.0345 0.039 Uiso 1 1 calc R . .
H24B H 0.1763 0.8365 -0.0091 0.039 Uiso 1 1 calc R . .
C25 C 0.1163(2) 1.0069(4) -0.0510(2) 0.0484(10) Uani 1 1 d . . .
H25A H 0.0681 0.9898 -0.0284 0.073 Uiso 1 1 calc R . .
H25B H 0.1080 0.9757 -0.1012 0.073 Uiso 1 1 calc R . .
H25C H 0.1273 1.1020 -0.0502 0.073 Uiso 1 1 calc R . .
P1 P 0.36065(4) 0.74321(7) 0.10571(3) 0.01928(13) Uani 1 1 d . . .
P2 P 0.30107(4) 0.64644(7) 0.24806(4) 0.02153(14) Uani 1 1 d . . .
P3 P 0.16765(4) 0.89441(7) 0.23834(4) 0.01875(13) Uani 1 1 d . . .
P4 P 0.22019(5) 0.98193(7) 0.08913(4) 0.02203(14) Uani 1 1 d D . .
Fe1 Fe 0.26457(2) 0.82091(4) 0.172005(18) 0.01518(8) Uani 1 1 d . A .
I1 I 0.371082(11) 0.990399(19) 0.249262(10) 0.02740(6) 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'
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'
I I -0.4742 1.8119 '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
C2 C1 Fe1 176.6(2) .
C1 C2 C3 176.5(3) .
C4 C3 C5 117.2(2) .
C4 C3 C2 121.4(2) .
C5 C3 C2 121.4(2) .
C5 C4 C3 121.5(2) 3_565
C5 C4 H4 119.2 3_565
C3 C4 H4 119.2 .
C4 C5 C3 121.3(2) 3_565
C4 C5 H5 119.4 3_565
C3 C5 H5 119.4 .
C7 C6 P1 107.38(19) .
C7 C6 H6A 110.2 .
P1 C6 H6A 110.2 .
C7 C6 H6B 110.2 .
P1 C6 H6B 110.2 .
H6A C6 H6B 108.5 .
C6 C7 P2 107.5(2) .
C6 C7 H7A 110.2 .
P2 C7 H7A 110.2 .
C6 C7 H7B 110.2 .
P2 C7 H7B 110.2 .
H7A C7 H7B 108.5 .
C9 C8 P1 118.1(3) .
C9 C8 H8A 107.8 .
P1 C8 H8A 107.8 .
C9 C8 H8B 107.8 .
P1 C8 H8B 107.8 .
H8A C8 H8B 107.1 .
C8 C9 H9A 109.5 .
C8 C9 H9B 109.5 .
H9A C9 H9B 109.5 .
C8 C9 H9C 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
C11 C10 P1 118.4(2) .
C11 C10 H10A 107.7 .
P1 C10 H10A 107.7 .
C11 C10 H10B 107.7 .
P1 C10 H10B 107.7 .
H10A C10 H10B 107.1 .
C10 C11 H11A 109.5 .
C10 C11 H11B 109.5 .
H11A C11 H11B 109.5 .
C10 C11 H11C 109.5 .
H11A C11 H11C 109.5 .
H11B C11 H11C 109.5 .
C13 C12 P2 116.4(3) .
C13 C12 H12A 108.2 .
P2 C12 H12A 108.2 .
C13 C12 H12B 108.2 .
P2 C12 H12B 108.2 .
H12A C12 H12B 107.3 .
C12 C13 H13A 109.5 .
C12 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C12 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C15 C14 P2 117.5(2) .
C15 C14 H14A 107.9 .
P2 C14 H14A 107.9 .
C15 C14 H14B 107.9 .
P2 C14 H14B 107.9 .
H14A C14 H14B 107.2 .
C14 C15 H15A 109.5 .
C14 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C14 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C17 C16 P3 107.1(2) .
C17 C16 H16A 110.3 .
P3 C16 H16A 110.3 .
C17 C16 H16B 110.3 .
P3 C16 H16B 110.3 .
H16A C16 H16B 108.6 .
C16 C17 P4 108.2(2) .
C16 C17 H17A 110.1 .
P4 C17 H17A 110.1 .
C16 C17 H17B 110.1 .
P4 C17 H17B 110.1 .
H17A C17 H17B 108.4 .
C19 C18 P3 118.5(3) .
C19 C18 H18A 107.7 .
P3 C18 H18A 107.7 .
C19 C18 H18B 107.7 .
P3 C18 H18B 107.7 .
H18A C18 H18B 107.1 .
C18 C19 H19A 109.5 .
C18 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C18 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
C21 C20 P3 117.8(3) .
C21 C20 H20A 107.9 .
P3 C20 H20A 107.9 .
C21 C20 H20B 107.9 .
P3 C20 H20B 107.9 .
H20A C20 H20B 107.2 .
C20 C21 H21A 109.5 .
C20 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C20 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
C23A C22A P4 118.0(3) .
C23A C22A H22A 107.8 .
P4 C22A H22A 107.8 .
C23A C22A H22B 107.8 .
P4 C22A H22B 107.8 .
H22A C22A H22B 107.1 .
C23B C22B P4 112.1(10) .
C23B C22B H22C 109.2 .
P4 C22B H22C 109.2 .
C23B C22B H22D 109.2 .
P4 C22B H22D 109.2 .
H22C C22B H22D 107.9 .
C22B C23B H23D 109.5 .
C22B C23B H23E 109.5 .
H23D C23B H23E 109.5 .
C22B C23B H23F 109.5 .
H23D C23B H23F 109.5 .
H23E C23B H23F 109.5 .
C25 C24 P4 117.3(3) .
C25 C24 H24A 108.0 .
P4 C24 H24A 108.0 .
C25 C24 H24B 108.0 .
P4 C24 H24B 108.0 .
H24A C24 H24B 107.2 .
C24 C25 H25A 109.5 .
C24 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
C24 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C10 P1 C8 103.25(14) .
C10 P1 C6 100.94(14) .
C8 P1 C6 103.86(15) .
C10 P1 Fe1 116.45(10) .
C8 P1 Fe1 121.65(11) .
C6 P1 Fe1 108.16(9) .
C12 P2 C14 99.69(15) .
C12 P2 C7 102.45(16) .
C14 P2 C7 102.46(14) .
C12 P2 Fe1 117.72(11) .
C14 P2 Fe1 123.04(11) .
C7 P2 Fe1 108.76(10) .
C16 P3 C20 106.28(16) .
C16 P3 C18 101.24(18) .
C20 P3 C18 102.54(19) .
C16 P3 Fe1 106.17(11) .
C20 P3 Fe1 121.29(12) .
C18 P3 Fe1 117.16(12) .
C17 P4 C22A 105.2(2) .
C17 P4 C24 103.00(15) .
C22A P4 C24 102.9(2) .
C17 P4 C22B 81.9(4) .
C24 P4 C22B 106.6(6) .
C17 P4 Fe1 106.52(11) .
C22A P4 Fe1 118.75(15) .
C24 P4 Fe1 118.67(11) .
C22B P4 Fe1 129.8(5) .
C1 Fe1 P2 88.65(8) .
C1 Fe1 P4 85.94(8) .
P2 Fe1 P4 174.55(3) .
C1 Fe1 P3 88.69(8) .
P2 Fe1 P3 93.83(3) .
P4 Fe1 P3 86.69(3) .
C1 Fe1 P1 90.47(8) .
P2 Fe1 P1 85.41(3) .
P4 Fe1 P1 93.99(3) .
P3 Fe1 P1 178.89(3) .
C1 Fe1 I1 176.98(8) .
P2 Fe1 I1 93.09(2) .
P4 Fe1 I1 92.35(2) .
P3 Fe1 I1 88.73(2) .
P1 Fe1 I1 92.13(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.218(4) .
C1 Fe1 1.883(2) .
C2 C3 1.433(3) .
C3 C4 1.399(4) .
C3 C5 1.400(4) .
C4 C5 1.387(3) 3_565
C4 H4 0.9300 .
C5 C4 1.387(3) 3_565
C5 H5 0.9300 .
C6 C7 1.538(5) .
C6 P1 1.850(3) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 P2 1.859(3) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.530(5) .
C8 P1 1.841(3) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C11 1.520(4) .
C10 P1 1.839(3) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C13 1.537(4) .
C12 P2 1.831(3) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C15 1.530(4) .
C14 P2 1.856(3) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C17 1.534(4) .
C16 P3 1.830(3) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 P4 1.841(4) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.506(5) .
C18 P3 1.839(3) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C21 1.533(5) .
C20 P3 1.835(3) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22A C23A 1.518(6) .
C22A P4 1.848(4) .
C22A H22A 0.9700 .
C22A H22B 0.9700 .
C23A H23A 0.9600 .
C23A H23B 0.9600 .
C23A H23C 0.9600 .
C22B C23B 1.520(7) .
C22B P4 1.855(6) .
C22B H22C 0.9700 .
C22B H22D 0.9700 .
C23B H23D 0.9600 .
C23B H23E 0.9600 .
C23B H23F 0.9600 .
C24 C25 1.534(5) .
C24 P4 1.850(3) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
P1 Fe1 2.2579(8) .
P2 Fe1 2.2492(7) .
P3 Fe1 2.2552(8) .
P4 Fe1 2.2532(7) .
Fe1 I1 2.6907(4) .
