#------------------------------------------------------------------------------
#$Date: 2022-01-27 12:11:38 +0200 (Thu, 27 Jan 2022) $
#$Revision: 272285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/89/4038977.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_4038977
loop_
_publ_author_name
'Rahaman, Ahibur'
'Lisensky, George C.'
'Haukka, Matti'
'Tocher, Derek A.'
'Richmond, Michael G.'
'Colbran, Stephen B.'
'Nordlander, Ebbe'
_publ_section_title
;
 Proton reduction by phosphinidene-capped triiron clusters
;
_journal_name_full               'Journal of Organometallic Chemistry'
_journal_page_first              121816
_journal_paper_doi               10.1016/j.jorganchem.2021.121816
_journal_volume                  943
_journal_year                    2021
_chemical_formula_moiety         'C45 H32 Fe3 O7 P4'
_chemical_formula_sum            'C45 H32 Fe3 O7 P4'
_chemical_formula_weight         976.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 109.037(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9095(3)
_cell_length_b                   10.2409(2)
_cell_length_c                   25.6135(5)
_cell_measurement_reflns_used    14346
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      36.4550
_cell_measurement_theta_min      2.1430
_cell_volume                     4192.87(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics
'CrystaMaker (CrystalMaker Software ltd., 2012)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 16.0107
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            62504
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.649
_diffrn_reflns_theta_min         2.159
_diffrn_source                   micro-source
_exptl_absorpt_coefficient_mu    1.228
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       block
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.122
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         20676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0450P)²+0.9459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1128
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13805
_reflns_number_total             20676
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ar98a.cif
_cod_data_source_block           ar98a
_cod_original_cell_volume        4192.88(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4038977
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.653
_shelx_estimated_absorpt_t_max   0.865
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.37091(2) 0.31406(2) 0.65779(2) 0.01864(5) Uani 1 1 d . . . . .
Fe2 Fe 0.46736(2) 0.30660(3) 0.58491(2) 0.02398(5) Uani 1 1 d . . . . .
Fe3 Fe 0.45966(2) 0.05038(3) 0.60492(2) 0.02449(5) Uani 1 1 d . . . . .
P1 P 0.41287(2) 0.44639(4) 0.73170(2) 0.02074(8) Uani 1 1 d . . . . .
P2 P 0.26178(2) 0.45268(4) 0.62603(2) 0.02086(8) Uani 1 1 d . . . . .
P3 P 0.35433(2) 0.19160(4) 0.58460(2) 0.02002(8) Uani 1 1 d . . . . .
P4 P 0.48879(2) 0.20870(4) 0.66721(2) 0.02169(8) Uani 1 1 d . . . . .
O1 O 0.29457(9) 0.12387(15) 0.70953(6) 0.0395(3) Uani 1 1 d . . . . .
O2 O 0.43783(10) 0.58774(16) 0.57577(8) 0.0504(4) Uani 1 1 d . . . . .
O3 O 0.43205(11) 0.2735(2) 0.46584(6) 0.0632(5) Uani 1 1 d . . . . .
O4 O 0.64989(9) 0.3251(2) 0.61479(7) 0.0612(5) Uani 1 1 d . . . . .
O5 O 0.40492(9) -0.07613(17) 0.49571(6) 0.0455(4) Uani 1 1 d . . . . .
O6 O 0.63631(9) -0.02260(19) 0.62832(6) 0.0516(4) Uani 1 1 d . . . . .
O7 O 0.39107(11) -0.12677(17) 0.66842(7) 0.0504(4) Uani 1 1 d . . . . .
C1 C 0.32443(10) 0.20291(17) 0.68957(6) 0.0247(3) Uani 1 1 d . . . . .
C2 C 0.44597(11) 0.4775(2) 0.58148(8) 0.0346(4) Uani 1 1 d . . . . .
C3 C 0.44530(12) 0.2856(2) 0.51244(8) 0.0387(5) Uani 1 1 d . . . . .
C4 C 0.57861(12) 0.3180(2) 0.60318(8) 0.0387(5) Uani 1 1 d . . . . .
C5 C 0.42639(11) -0.0272(2) 0.53806(7) 0.0315(4) Uani 1 1 d . . . . .
C6 C 0.56753(11) 0.0041(2) 0.61929(7) 0.0335(4) Uani 1 1 d . . . . .
C7 C 0.41936(12) -0.06066(19) 0.64300(8) 0.0330(4) Uani 1 1 d . . . . .
C8 C 0.41833(10) 0.36815(17) 0.79703(6) 0.0239(3) Uani 1 1 d . . . . .
C9 C 0.46425(12) 0.2535(2) 0.81265(7) 0.0343(4) Uani 1 1 d . . . . .
H9 H 0.4921 0.2175 0.7893 0.041 Uiso 1 1 calc R U . . .
C10 C 0.46999(13) 0.1910(2) 0.86181(7) 0.0373(4) Uani 1 1 d . . . . .
H10 H 0.5024 0.1137 0.8721 0.045 Uiso 1 1 calc R U . . .
C11 C 0.42874(12) 0.2411(2) 0.89581(7) 0.0352(4) Uani 1 1 d . . . . .
H11 H 0.4327 0.1986 0.9295 0.042 Uiso 1 1 calc R U . . .
C12 C 0.38188(13) 0.3529(2) 0.88047(7) 0.0367(4) Uani 1 1 d . . . . .
H12 H 0.3528 0.3867 0.9036 0.044 Uiso 1 1 calc R U . . .
C13 C 0.37633(11) 0.41721(19) 0.83152(7) 0.0309(4) Uani 1 1 d . . . . .
H13 H 0.3439 0.4946 0.8216 0.037 Uiso 1 1 calc R U . . .
C14 C 0.50740(10) 0.54713(17) 0.75119(6) 0.0240(3) Uani 1 1 d . . . . .
C15 C 0.56725(11) 0.54489(19) 0.80362(7) 0.0302(4) Uani 1 1 d . . . . .
H15 H 0.5591 0.4906 0.8315 0.036 Uiso 1 1 calc R U . . .
C16 C 0.63857(12) 0.6214(2) 0.81537(8) 0.0387(4) Uani 1 1 d . . . . .
H16 H 0.6793 0.6180 0.8511 0.046 Uiso 1 1 calc R U . . .
C17 C 0.65078(13) 0.7016(2) 0.77603(10) 0.0466(5) Uani 1 1 d . . . . .
H17 H 0.7000 0.7531 0.7843 0.056 Uiso 1 1 calc R U . . .
C18 C 0.59083(14) 0.7073(2) 0.72394(10) 0.0495(6) Uani 1 1 d . . . . .
H18 H 0.5987 0.7639 0.6967 0.059 Uiso 1 1 calc R U . . .
C19 C 0.51957(12) 0.6306(2) 0.71155(8) 0.0366(4) Uani 1 1 d . . . . .
H19 H 0.4788 0.6349 0.6758 0.044 Uiso 1 1 calc R U . . .
C20 C 0.33515(10) 0.57332(17) 0.72430(7) 0.0255(3) Uani 1 1 d . . . . .
H20 H 0.3406 0.6351 0.7529 0.031 Uiso 1 1 calc R U . . .
C21 C 0.27065(10) 0.57792(17) 0.67805(7) 0.0259(3) Uani 1 1 d . . . . .
H21 H 0.2299 0.6451 0.6721 0.031 Uiso 1 1 calc R U . . .
C22 C 0.15558(10) 0.39577(17) 0.61932(7) 0.0255(3) Uani 1 1 d . . . . .
C23 C 0.13968(11) 0.3620(2) 0.66786(8) 0.0345(4) Uani 1 1 d . . . . .
H23 H 0.1835 0.3668 0.7023 0.041 Uiso 1 1 calc R U . . .
C24 C 0.06077(12) 0.3215(2) 0.66627(10) 0.0450(5) Uani 1 1 d . . . . .
H24 H 0.0507 0.2989 0.6995 0.054 Uiso 1 1 calc R U . . .
C25 C -0.00347(13) 0.3140(2) 0.61626(10) 0.0470(5) Uani 1 1 d . . . . .
H25 H -0.0575 0.2856 0.6151 0.056 Uiso 1 1 calc R U . . .
C26 C 0.01126(12) 0.3479(2) 0.56824(9) 0.0434(5) Uani 1 1 d . . . . .
H26 H -0.0329 0.3428 0.5340 0.052 Uiso 1 1 calc R U . . .
C27 C 0.09015(11) 0.3894(2) 0.56929(7) 0.0321(4) Uani 1 1 d . . . . .
H27 H 0.0994 0.4133 0.5359 0.039 Uiso 1 1 calc R U . . .
C28 C 0.24712(10) 0.54829(17) 0.56342(6) 0.0251(3) Uani 1 1 d . . . . .
C29 C 0.25411(11) 0.68398(19) 0.56545(8) 0.0321(4) Uani 1 1 d . . . . .
H29 H 0.2638 0.7281 0.5996 0.038 Uiso 1 1 calc R U . . .
C30 C 0.24711(13) 0.7552(2) 0.51816(9) 0.0414(5) Uani 1 1 d . . . . .
H30 H 0.2514 0.8477 0.5200 0.050 Uiso 1 1 calc R U . . .
C31 C 0.23396(14) 0.6921(2) 0.46834(9) 0.0450(5) Uani 1 1 d . . . . .
H31 H 0.2298 0.7411 0.4360 0.054 Uiso 1 1 calc R U . . .
C32 C 0.22698(14) 0.5586(2) 0.46558(8) 0.0450(5) Uani 1 1 d . . . . .
H32 H 0.2176 0.5154 0.4313 0.054 Uiso 1 1 calc R U . . .
C33 C 0.23351(12) 0.4861(2) 0.51280(7) 0.0339(4) Uani 1 1 d . . . . .
H33 H 0.2287 0.3937 0.5105 0.041 Uiso 1 1 calc R U . . .
C34 C 0.25732(9) 0.14948(16) 0.53068(6) 0.0228(3) Uani 1 1 d . . . . .
C35 C 0.18775(10) 0.12050(18) 0.54611(7) 0.0276(3) Uani 1 1 d . . . . .
H35 H 0.1909 0.1275 0.5837 0.033 Uiso 1 1 calc R U . . .
C36 C 0.11346(11) 0.0811(2) 0.50642(8) 0.0361(4) Uani 1 1 d . . . . .
H36 H 0.0661 0.0611 0.5171 0.043 Uiso 1 1 calc R U . . .
C37 C 0.10835(11) 0.0710(2) 0.45164(8) 0.0383(4) Uani 1 1 d . . . . .
H37 H 0.0577 0.0436 0.4247 0.046 Uiso 1 1 calc R U . . .
C38 C 0.17685(12) 0.1006(2) 0.43624(7) 0.0405(5) Uani 1 1 d . . . . .
H38 H 0.1729 0.0947 0.3985 0.049 Uiso 1 1 calc R U . . .
C39 C 0.25177(11) 0.1391(2) 0.47515(7) 0.0327(4) Uani 1 1 d . . . . .
H39 H 0.2990 0.1582 0.4641 0.039 Uiso 1 1 calc R U . . .
C40 C 0.58591(10) 0.20079(19) 0.72515(6) 0.0279(3) Uani 1 1 d . . . . .
C41 C 0.60684(12) 0.0839(2) 0.75432(7) 0.0379(4) Uani 1 1 d . . . . .
H41 H 0.5729 0.0088 0.7420 0.046 Uiso 1 1 calc R U . . .
C42 C 0.67725(14) 0.0767(3) 0.80136(8) 0.0516(6) Uani 1 1 d . . . . .
H42 H 0.6911 -0.0030 0.8212 0.062 Uiso 1 1 calc R U . . .
C43 C 0.72684(14) 0.1856(3) 0.81902(9) 0.0566(7) Uani 1 1 d . . . . .
H43 H 0.7746 0.1807 0.8513 0.068 Uiso 1 1 calc R U . . .
C44 C 0.70777(12) 0.3008(3) 0.79033(9) 0.0487(6) Uani 1 1 d . . . . .
H44 H 0.7426 0.3750 0.8027 0.058 Uiso 1 1 calc R U . . .
C45 C 0.63716(10) 0.3096(2) 0.74292(8) 0.0350(4) Uani 1 1 d . . . . .
H45 H 0.6243 0.3894 0.7230 0.042 Uiso 1 1 calc R U . . .
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'
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'
P P 0.1023 0.0942 '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
C1 Fe1 P3 94.29(6) . .
C1 Fe1 P4 99.18(6) . .
P3 Fe1 P4 70.960(16) . .
C1 Fe1 P1 93.87(5) . .
P3 Fe1 P1 168.829(18) . .
P4 Fe1 P1 100.188(16) . .
C1 Fe1 P2 98.03(6) . .
P3 Fe1 P2 100.933(16) . .
P4 Fe1 P2 161.462(18) . .
P1 Fe1 P2 85.450(16) . .
C1 Fe1 Fe2 137.29(6) . .
P3 Fe1 Fe2 50.738(12) . .
P4 Fe1 Fe2 50.978(12) . .
P1 Fe1 Fe2 118.473(14) . .
P2 Fe1 Fe2 110.822(14) . .
C3 Fe2 C2 95.54(10) . .
C3 Fe2 C4 97.20(9) . .
C2 Fe2 C4 97.34(10) . .
C3 Fe2 P3 92.55(6) . .
C2 Fe2 P3 110.87(6) . .
C4 Fe2 P3 149.08(7) . .
C3 Fe2 P4 146.64(8) . .
C2 Fe2 P4 116.79(6) . .
C4 Fe2 P4 87.13(6) . .
P3 Fe2 P4 69.305(16) . .
C3 Fe2 Fe3 94.27(8) . .
C2 Fe2 Fe3 161.22(6) . .
C4 Fe2 Fe3 97.27(8) . .
P3 Fe2 Fe3 52.634(13) . .
P4 Fe2 Fe3 52.397(13) . .
C3 Fe2 Fe1 135.59(6) . .
C2 Fe2 Fe1 81.72(6) . .
C4 Fe2 Fe1 127.17(6) . .
P3 Fe2 Fe1 49.297(12) . .
P4 Fe2 Fe1 49.593(12) . .
Fe3 Fe2 Fe1 80.068(9) . .
C7 Fe3 C6 105.31(9) . .
C7 Fe3 C5 100.54(9) . .
C6 Fe3 C5 93.42(8) . .
C7 Fe3 P4 96.22(6) . .
C6 Fe3 P4 94.18(6) . .
C5 Fe3 P4 159.06(7) . .
C7 Fe3 P3 97.12(6) . .
C6 Fe3 P3 154.16(7) . .
C5 Fe3 P3 94.96(6) . .
P4 Fe3 P3 70.423(16) . .
C7 Fe3 Fe2 141.56(6) . .
C6 Fe3 Fe2 100.78(7) . .
C5 Fe3 Fe2 105.60(7) . .
P4 Fe3 Fe2 53.755(13) . .
P3 Fe3 Fe2 53.403(13) . .
C20 P1 C14 99.39(8) . .
C20 P1 C8 103.18(8) . .
C14 P1 C8 102.61(7) . .
C20 P1 Fe1 108.99(5) . .
C14 P1 Fe1 125.29(5) . .
C8 P1 Fe1 114.47(6) . .
C21 P2 C28 102.72(8) . .
C21 P2 C22 97.84(8) . .
C28 P2 C22 103.81(7) . .
C21 P2 Fe1 108.46(5) . .
C28 P2 Fe1 120.95(5) . .
C22 P2 Fe1 119.46(6) . .
C34 P3 Fe1 128.04(6) . .
C34 P3 Fe3 118.65(6) . .
Fe1 P3 Fe3 107.614(17) . .
C34 P3 Fe2 133.14(6) . .
Fe1 P3 Fe2 79.965(16) . .
Fe3 P3 Fe2 73.963(15) . .
C34 P3 P4 169.45(6) . .
Fe1 P3 P4 54.766(14) . .
Fe3 P3 P4 54.683(14) . .
Fe2 P3 P4 55.559(14) . .
C40 P4 Fe1 130.72(6) . .
C40 P4 Fe3 118.96(6) . .
Fe1 P4 Fe3 107.342(18) . .
C40 P4 Fe2 127.52(6) . .
Fe1 P4 Fe2 79.429(16) . .
Fe3 P4 Fe2 73.849(15) . .
C40 P4 P3 173.42(7) . .
Fe1 P4 P3 54.274(14) . .
Fe3 P4 P3 54.894(14) . .
Fe2 P4 P3 55.136(14) . .
O1 C1 Fe1 176.75(16) . .
O2 C2 Fe2 172.47(18) . .
O3 C3 Fe2 179.0(2) . .
O4 C4 Fe2 179.8(3) . .
O5 C5 Fe3 179.65(18) . .
O6 C6 Fe3 178.6(2) . .
O7 C7 Fe3 176.22(18) . .
C9 C8 C13 118.23(16) . .
C9 C8 P1 119.27(12) . .
C13 C8 P1 122.48(14) . .
C10 C9 C8 121.14(17) . .
C10 C9 H9 119.4 . .
C8 C9 H9 119.4 . .
C11 C10 C9 120.09(19) . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C12 C11 C10 119.46(17) . .
C12 C11 H11 120.3 . .
C10 C11 H11 120.3 . .
C11 C12 C13 120.99(17) . .
C11 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
C12 C13 C8 120.07(18) . .
C12 C13 H13 120.0 . .
C8 C13 H13 120.0 . .
C19 C14 C15 118.62(16) . .
C19 C14 P1 118.08(13) . .
C15 C14 P1 123.30(13) . .
C16 C15 C14 120.46(17) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C17 C16 C15 120.62(18) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C16 C17 C18 119.67(19) . .
C16 C17 H17 120.2 . .
C18 C17 H17 120.2 . .
C19 C18 C17 120.3(2) . .
C19 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
C18 C19 C14 120.33(18) . .
C18 C19 H19 119.8 . .
C14 C19 H19 119.8 . .
C21 C20 P1 118.45(13) . .
C21 C20 H20 120.8 . .
P1 C20 H20 120.8 . .
C20 C21 P2 118.50(13) . .
C20 C21 H21 120.8 . .
P2 C21 H21 120.8 . .
C27 C22 C23 118.70(16) . .
C27 C22 P2 123.90(13) . .
C23 C22 P2 117.36(12) . .
C24 C23 C22 120.71(18) . .
C24 C23 H23 119.6 . .
C22 C23 H23 119.6 . .
C23 C24 C25 120.06(19) . .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C26 C25 C24 119.78(19) . .
C26 C25 H25 120.1 . .
C24 C25 H25 120.1 . .
C25 C26 C27 120.73(19) . .
C25 C26 H26 119.6 . .
C27 C26 H26 119.6 . .
C26 C27 C22 120.01(18) . .
C26 C27 H27 120.0 . .
C22 C27 H27 120.0 . .
C29 C28 C33 118.42(16) . .
C29 C28 P2 121.09(13) . .
C33 C28 P2 120.38(14) . .
C30 C29 C28 120.68(19) . .
C30 C29 H29 119.7 . .
C28 C29 H29 119.7 . .
C31 C30 C29 120.2(2) . .
C31 C30 H30 119.9 . .
C29 C30 H30 119.9 . .
C32 C31 C30 119.88(19) . .
C32 C31 H31 120.1 . .
C30 C31 H31 120.1 . .
C31 C32 C33 120.4(2) . .
C31 C32 H32 119.8 . .
C33 C32 H32 119.8 . .
C32 C33 C28 120.4(2) . .
C32 C33 H33 119.8 . .
C28 C33 H33 119.8 . .
C35 C34 C39 119.38(15) . .
C35 C34 P3 118.18(12) . .
C39 C34 P3 122.36(13) . .
C34 C35 C36 119.99(16) . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C37 C36 C35 120.37(18) . .
C37 C36 H36 119.8 . .
C35 C36 H36 119.8 . .
C38 C37 C36 119.73(16) . .
C38 C37 H37 120.1 . .
C36 C37 H37 120.1 . .
C37 C38 C39 120.91(17) . .
C37 C38 H38 119.5 . .
C39 C38 H38 119.5 . .
C38 C39 C34 119.62(17) . .
C38 C39 H39 120.2 . .
C34 C39 H39 120.2 . .
C45 C40 C41 119.29(16) . .
C45 C40 P4 122.01(15) . .
C41 C40 P4 118.60(14) . .
C42 C41 C40 120.3(2) . .
C42 C41 H41 119.8 . .
C40 C41 H41 119.8 . .
C43 C42 C41 119.8(2) . .
C43 C42 H42 120.1 . .
C41 C42 H42 120.1 . .
C44 C43 C42 120.52(19) . .
C44 C43 H43 119.7 . .
C42 C43 H43 119.7 . .
C43 C44 C45 120.3(2) . .
C43 C44 H44 119.8 . .
C45 C44 H44 119.8 . .
C40 C45 C44 119.7(2) . .
C40 C45 H45 120.2 . .
C44 C45 H45 120.2 . .
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 C1 1.7303(17) . yes
Fe1 P3 2.1960(4) . yes
Fe1 P4 2.2095(4) . yes
Fe1 P1 2.2466(4) . yes
Fe1 P2 2.2590(5) . yes
Fe1 Fe2 2.8525(3) . yes
Fe2 C3 1.7829(19) . yes
Fe2 C2 1.783(2) . yes
Fe2 C4 1.7880(19) . yes
Fe2 P3 2.2429(5) . yes
Fe2 P4 2.2543(5) . yes
Fe2 Fe3 2.6849(4) . yes
Fe3 C7 1.773(2) . yes
Fe3 C6 1.8026(18) . yes
Fe3 C5 1.8033(18) . yes
Fe3 P4 2.2145(5) . yes
Fe3 P3 2.2203(5) . yes
P1 C20 1.8138(17) . ?
P1 C14 1.8297(17) . ?
P1 C8 1.8304(16) . ?
P2 C21 1.8199(17) . ?
P2 C28 1.8255(16) . ?
P2 C22 1.8420(16) . ?
P3 C34 1.8184(15) . ?
P3 P4 2.5571(5) . ?
P4 C40 1.8209(16) . ?
O1 C1 1.157(2) . ?
O2 C2 1.141(3) . ?
O3 C3 1.147(2) . ?
O4 C4 1.146(2) . ?
O5 C5 1.141(2) . ?
O6 C6 1.143(2) . ?
O7 C7 1.146(2) . ?
C8 C9 1.392(3) . ?
C8 C13 1.395(2) . ?
C9 C10 1.387(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.393(2) . ?
C14 C15 1.393(2) . ?
C15 C16 1.386(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.367(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.324(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.395(2) . ?
C22 C23 1.398(2) . ?
C23 C24 1.385(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.394(3) . ?
C28 C33 1.395(2) . ?
C29 C30 1.385(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.373(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.390(2) . ?
C34 C39 1.399(2) . ?
C35 C36 1.393(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.374(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(2) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C45 1.394(3) . ?
C40 C41 1.394(3) . ?
C41 C42 1.392(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.380(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.372(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.401(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
