#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:43:06 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178664 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/75/4077519.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_4077519
loop_
_publ_author_name
'Denis, Raphaël'
'Toupet, Loïc'
'Paul, Frédéric'
'Lapinte, Claude'
_publ_section_title
;
 Electron-Rich Piano-Stool Iron σ-Acetylides Bearing a Functional Aryl
 Group. Synthesis and Characterization of Iron(II) and Iron(III)
 Complexes†
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4240
_journal_paper_doi               10.1021/om000325o
_journal_volume                  19
_journal_year                    2000
_chemical_formula_sum            'C49 H56 Fe P2'
_chemical_formula_weight         762.73
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_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                 107.316(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.806(2)
_cell_length_b                   22.282(2)
_cell_length_c                   14.3920(10)
_cell_measurement_temperature    293(2)
_cell_volume                     4226.7(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9205
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.465
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1624
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.0000(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         8827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          1.767
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0791P)²+0.5025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1529
_reflns_number_gt                5114
_reflns_number_total             8827
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om000325o.cif
_cod_data_source_block           compound_3f
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_database_code               4077519
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 0.77404(4) 0.502014(18) 0.70609(3) 0.04068(15) Uani 1 1 d .
P2 P 0.91678(7) 0.45216(4) 0.75088(6) 0.0432(2) Uani 1 1 d .
P1 P 0.75124(7) 0.47030(4) 0.84093(5) 0.0420(2) Uani 1 1 d .
C1 C 0.6897(3) 0.46696(16) 0.5688(2) 0.0589(10) Uani 1 1 d .
C2 C 0.7542(3) 0.51399(16) 0.5546(2) 0.0567(10) Uani 1 1 d .
C3 C 0.7272(3) 0.56683(14) 0.5940(2) 0.0524(9) Uani 1 1 d .
C4 C 0.6474(3) 0.55399(15) 0.6341(2) 0.0520(9) Uani 1 1 d .
C5 C 0.6226(3) 0.49205(16) 0.6157(2) 0.0584(10) Uani 1 1 d .
C6 C 0.6828(4) 0.40560(17) 0.5245(3) 0.0867(15) Uani 1 1 d .
H6A H 0.6350 0.3818 0.5452 0.104 Uiso 1 1 calc R
H6B H 0.7483 0.3867 0.5452 0.104 Uiso 1 1 calc R
H6C H 0.6609 0.4089 0.4549 0.104 Uiso 1 1 calc R
C7 C 0.8244(4) 0.5092(2) 0.4937(3) 0.0841(14) Uani 1 1 d .
H7A H 0.7881 0.5182 0.4272 0.101 Uiso 1 1 calc R
H7B H 0.8511 0.4692 0.4979 0.101 Uiso 1 1 calc R
H7C H 0.8792 0.5372 0.5168 0.101 Uiso 1 1 calc R
C8 C 0.7692(3) 0.62853(16) 0.5872(3) 0.0742(12) Uani 1 1 d .
H8A H 0.8224 0.6259 0.5571 0.089 Uiso 1 1 calc R
H8B H 0.7958 0.6451 0.6513 0.089 Uiso 1 1 calc R
H8C H 0.7161 0.6540 0.5489 0.089 Uiso 1 1 calc R
C9 C 0.5940(3) 0.59928(18) 0.6783(3) 0.0738(12) Uani 1 1 d .
H9A H 0.5381 0.6161 0.6285 0.089 Uiso 1 1 calc R
H9B H 0.6405 0.6306 0.7084 0.089 Uiso 1 1 calc R
H9C H 0.5692 0.5801 0.7265 0.089 Uiso 1 1 calc R
C10 C 0.5304(3) 0.46255(19) 0.6305(3) 0.0821(14) Uani 1 1 d .
H10A H 0.5292 0.4210 0.6128 0.099 Uiso 1 1 calc R
H10B H 0.4704 0.4820 0.5905 0.099 Uiso 1 1 calc R
H10C H 0.5327 0.4658 0.6976 0.099 Uiso 1 1 calc R
C11 C 0.9405(3) 0.42587(15) 0.8782(2) 0.0525(9) Uani 1 1 d .
H11A H 0.9227 0.3838 0.8782 0.063 Uiso 1 1 calc R
H11B H 1.0121 0.4300 0.9131 0.063 Uiso 1 1 calc R
C12 C 0.8784(3) 0.46212(14) 0.9289(2) 0.0478(8) Uani 1 1 d .
H12A H 0.9090 0.5012 0.9475 0.057 Uiso 1 1 calc R
H12B H 0.8742 0.4415 0.9869 0.057 Uiso 1 1 calc R
C13 C 0.6804(3) 0.51893(14) 0.8995(2) 0.0462(8) Uani 1 1 d .
C14 C 0.7253(3) 0.57001(16) 0.9514(2) 0.0581(10) Uani 1 1 d .
H14 H 0.7941 0.5771 0.9618 0.070 Uiso 1 1 calc R
C15 C 0.6692(4) 0.60986(18) 0.9873(3) 0.0734(12) Uani 1 1 d .
H15 H 0.7006 0.6435 1.0215 0.088 Uiso 1 1 calc R
C16 C 0.5675(4) 0.6007(2) 0.9735(3) 0.0806(13) Uani 1 1 d .
H16 H 0.5302 0.6278 0.9981 0.097 Uiso 1 1 calc R
C17 C 0.5220(3) 0.55137(19) 0.9230(3) 0.0747(12) Uani 1 1 d .
H17 H 0.4530 0.5451 0.9128 0.090 Uiso 1 1 calc R
C18 C 0.5775(3) 0.51023(16) 0.8867(3) 0.0619(10) Uani 1 1 d .
H18 H 0.5453 0.4765 0.8535 0.074 Uiso 1 1 calc R
C19 C 0.6976(3) 0.39650(14) 0.8552(2) 0.0486(8) Uani 1 1 d .
C20 C 0.6822(3) 0.37971(16) 0.9435(3) 0.0643(10) Uani 1 1 d .
H20 H 0.6960 0.4069 0.9948 0.077 Uiso 1 1 calc R
C21 C 0.6466(4) 0.3231(2) 0.9551(4) 0.0832(14) Uani 1 1 d .
H21 H 0.6371 0.3121 1.0141 0.100 Uiso 1 1 calc R
C22 C 0.6256(4) 0.28340(19) 0.8794(4) 0.0913(16) Uani 1 1 d .
H22 H 0.6013 0.2454 0.8874 0.110 Uiso 1 1 calc R
C23 C 0.6394(4) 0.29847(17) 0.7923(4) 0.0798(13) Uani 1 1 d .
H23 H 0.6246 0.2710 0.7412 0.096 Uiso 1 1 calc R
C24 C 0.6758(3) 0.35511(15) 0.7807(3) 0.0589(10) Uani 1 1 d .
H24 H 0.6857 0.3654 0.7215 0.071 Uiso 1 1 calc R
C25 C 1.0356(3) 0.49070(14) 0.7551(2) 0.0487(8) Uani 1 1 d .
C26 C 1.0350(3) 0.54564(15) 0.7110(3) 0.0572(9) Uani 1 1 d .
H26 H 0.9735 0.5638 0.6790 0.069 Uiso 1 1 calc R
C27 C 1.1249(4) 0.57428(18) 0.7138(3) 0.0729(12) Uani 1 1 d .
H27 H 1.1233 0.6111 0.6829 0.087 Uiso 1 1 calc R
C28 C 1.2155(4) 0.5488(2) 0.7616(3) 0.0792(13) Uani 1 1 d .
H28 H 1.2755 0.5684 0.7637 0.095 Uiso 1 1 calc R
C29 C 1.2188(3) 0.4946(2) 0.8064(3) 0.0803(13) Uani 1 1 d .
H29 H 1.2807 0.4772 0.8393 0.096 Uiso 1 1 calc R
C30 C 1.1289(3) 0.46584(18) 0.8023(3) 0.0653(10) Uani 1 1 d .
H30 H 1.1314 0.4286 0.8322 0.078 Uiso 1 1 calc R
C31 C 0.9330(3) 0.38345(15) 0.6859(2) 0.0533(9) Uani 1 1 d .
C32 C 0.9783(3) 0.38656(17) 0.6117(3) 0.0682(11) Uani 1 1 d .
H32 H 1.0073 0.4224 0.6003 0.082 Uiso 1 1 calc R
C33 C 0.9807(4) 0.3370(2) 0.5547(3) 0.0887(14) Uani 1 1 d .
H33 H 1.0099 0.3402 0.5044 0.106 Uiso 1 1 calc R
C34 C 0.9410(4) 0.2837(2) 0.5711(4) 0.0979(16) Uani 1 1 d .
H34 H 0.9438 0.2504 0.5329 0.117 Uiso 1 1 calc R
C35 C 0.8969(4) 0.27933(19) 0.6443(4) 0.0928(16) Uani 1 1 d .
H35 H 0.8695 0.2430 0.6559 0.111 Uiso 1 1 calc R
C36 C 0.8927(3) 0.32912(16) 0.7017(3) 0.0699(11) Uani 1 1 d .
H36 H 0.8624 0.3257 0.7512 0.084 Uiso 1 1 calc R
C37 C 0.8444(3) 0.56573(13) 0.7848(2) 0.0429(8) Uani 1 1 d .
C38 C 0.8866(3) 0.60849(14) 0.8314(2) 0.0488(8) Uani 1 1 d .
C39 C 0.9336(3) 0.65900(13) 0.8885(2) 0.0492(9) Uani 1 1 d .
C40 C 0.8785(4) 0.69686(16) 0.9294(3) 0.0741(12) Uani 1 1 d .
H40 H 0.8095 0.6900 0.9178 0.089 Uiso 1 1 calc R
C41 C 0.9238(6) 0.7448(2) 0.9873(4) 0.110(2) Uani 1 1 d .
H41 H 0.8851 0.7699 1.0138 0.132 Uiso 1 1 calc R
C42 C 1.0246(6) 0.7552(2) 1.0055(4) 0.122(2) Uani 1 1 d .
H42 H 1.0554 0.7871 1.0450 0.146 Uiso 1 1 calc R
C43 C 1.0793(4) 0.7192(2) 0.9661(4) 0.1014(17) Uani 1 1 d .
H43 H 1.1481 0.7268 0.9778 0.122 Uiso 1 1 calc R
C44 C 1.0356(3) 0.67114(16) 0.9083(3) 0.0694(11) Uani 1 1 d .
H44 H 1.0756 0.6466 0.8823 0.083 Uiso 1 1 calc R
C60 C 0.7328(17) 0.7220(10) 1.2435(16) 0.335(10) Uiso 1 1 d .
C61 C 1.278(2) 0.7316(12) 0.6789(19) 0.230(11) Uiso 0.50 1 d P
C62 C 0.796(3) 0.7578(17) 1.247(3) 0.273(14) Uiso 0.50 1 d P
C63 C 1.3552(10) 0.6968(6) 0.7265(10) 0.244(5) Uiso 1 1 d .
C64 C 0.656(2) 0.7024(11) 1.2265(17) 0.214(9) Uiso 0.50 1 d P
C65 C 1.2853(19) 0.3308(11) 0.7069(16) 0.207(9) Uiso 0.50 1 d P
C66 C 0.3593(9) 0.3607(5) 0.7133(8) 0.214(4) Uiso 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'
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
C37 Fe1 C4 94.89(14) . .
C37 Fe1 C3 86.00(13) . .
C4 Fe1 C3 39.31(14) . .
C37 Fe1 C5 132.99(14) . .
C4 Fe1 C5 39.58(13) . .
C3 Fe1 C5 65.32(14) . .
C37 Fe1 C1 151.00(13) . .
C4 Fe1 C1 66.24(14) . .
C3 Fe1 C1 65.36(13) . .
C5 Fe1 C1 38.94(14) . .
C37 Fe1 C2 113.88(14) . .
C4 Fe1 C2 65.86(14) . .
C3 Fe1 C2 38.59(13) . .
C5 Fe1 C2 65.33(15) . .
C1 Fe1 C2 39.26(14) . .
C37 Fe1 P1 83.93(9) . .
C4 Fe1 P1 107.43(10) . .
C3 Fe1 P1 144.01(11) . .
C5 Fe1 P1 97.77(11) . .
C1 Fe1 P1 121.77(11) . .
C2 Fe1 P1 160.88(11) . .
C37 Fe1 P2 87.02(10) . .
C4 Fe1 P2 166.63(10) . .
C3 Fe1 P2 127.96(11) . .
C5 Fe1 P2 139.98(11) . .
C1 Fe1 P2 106.52(11) . .
C2 Fe1 P2 101.27(11) . .
P1 Fe1 P2 85.92(4) . .
C25 P2 C31 99.41(16) . .
C25 P2 C11 102.76(16) . .
C31 P2 C11 103.07(15) . .
C25 P2 Fe1 119.34(11) . .
C31 P2 Fe1 120.52(12) . .
C11 P2 Fe1 109.28(12) . .
C13 P1 C19 100.99(16) . .
C13 P1 C12 105.88(15) . .
C19 P1 C12 99.65(15) . .
C13 P1 Fe1 117.31(10) . .
C19 P1 Fe1 124.05(11) . .
C12 P1 Fe1 106.48(11) . .
C5 C1 C2 107.6(3) . .
C5 C1 C6 126.6(4) . .
C2 C1 C6 124.8(4) . .
C5 C1 Fe1 70.43(19) . .
C2 C1 Fe1 70.73(18) . .
C6 C1 Fe1 132.8(3) . .
C3 C2 C1 107.8(3) . .
C3 C2 C7 126.4(4) . .
C1 C2 C7 125.0(4) . .
C3 C2 Fe1 70.19(18) . .
C1 C2 Fe1 70.02(18) . .
C7 C2 Fe1 133.2(3) . .
C2 C3 C4 109.1(3) . .
C2 C3 C8 125.9(4) . .
C4 C3 C8 124.8(3) . .
C2 C3 Fe1 71.22(18) . .
C4 C3 Fe1 69.52(17) . .
C8 C3 Fe1 129.5(2) . .
C3 C4 C5 107.0(3) . .
C3 C4 C9 125.3(3) . .
C5 C4 C9 127.5(4) . .
C3 C4 Fe1 71.2(2) . .
C5 C4 Fe1 71.08(19) . .
C9 C4 Fe1 127.3(2) . .
C1 C5 C4 108.4(3) . .
C1 C5 C10 126.7(4) . .
C4 C5 C10 124.2(4) . .
C1 C5 Fe1 70.6(2) . .
C4 C5 Fe1 69.35(19) . .
C10 C5 Fe1 133.0(2) . .
C1 C6 H6A 109.5 . .
C1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 P2 110.4(2) . .
C12 C11 H11A 109.6 . .
P2 C11 H11A 109.6 . .
C12 C11 H11B 109.6 . .
P2 C11 H11B 109.6 . .
H11A C11 H11B 108.1 . .
C11 C12 P1 106.4(2) . .
C11 C12 H12A 110.4 . .
P1 C12 H12A 110.4 . .
C11 C12 H12B 110.4 . .
P1 C12 H12B 110.4 . .
H12A C12 H12B 108.6 . .
C18 C13 C14 117.1(3) . .
C18 C13 P1 121.5(3) . .
C14 C13 P1 121.1(3) . .
C15 C14 C13 121.1(4) . .
C15 C14 H14 119.5 . .
C13 C14 H14 119.5 . .
C16 C15 C14 120.9(4) . .
C16 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
C17 C16 C15 119.1(4) . .
C17 C16 H16 120.4 . .
C15 C16 H16 120.4 . .
C16 C17 C18 120.9(4) . .
C16 C17 H17 119.6 . .
C18 C17 H17 119.6 . .
C13 C18 C17 120.9(4) . .
C13 C18 H18 119.6 . .
C17 C18 H18 119.6 . .
C24 C19 C20 118.1(3) . .
C24 C19 P1 120.9(3) . .
C20 C19 P1 121.0(3) . .
C21 C20 C19 120.6(4) . .
C21 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
C22 C21 C20 119.6(4) . .
C22 C21 H21 120.2 . .
C20 C21 H21 120.2 . .
C21 C22 C23 121.2(4) . .
C21 C22 H22 119.4 . .
C23 C22 H22 119.4 . .
C22 C23 C24 119.3(4) . .
C22 C23 H23 120.4 . .
C24 C23 H23 120.4 . .
C19 C24 C23 121.3(4) . .
C19 C24 H24 119.4 . .
C23 C24 H24 119.4 . .
C26 C25 C30 117.3(4) . .
C26 C25 P2 121.2(3) . .
C30 C25 P2 121.5(3) . .
C25 C26 C27 120.9(4) . .
C25 C26 H26 119.5 . .
C27 C26 H26 119.5 . .
C28 C27 C26 120.2(4) . .
C28 C27 H27 119.9 . .
C26 C27 H27 119.9 . .
C27 C28 C29 120.4(4) . .
C27 C28 H28 119.8 . .
C29 C28 H28 119.8 . .
C28 C29 C30 119.2(4) . .
C28 C29 H29 120.4 . .
C30 C29 H29 120.4 . .
C25 C30 C29 122.0(4) . .
C25 C30 H30 119.0 . .
C29 C30 H30 119.0 . .
C36 C31 C32 117.8(3) . .
C36 C31 P2 122.0(3) . .
C32 C31 P2 119.9(3) . .
C33 C32 C31 120.8(4) . .
C33 C32 H32 119.6 . .
C31 C32 H32 119.6 . .
C34 C33 C32 120.9(5) . .
C34 C33 H33 119.6 . .
C32 C33 H33 119.6 . .
C33 C34 C35 119.4(4) . .
C33 C34 H34 120.3 . .
C35 C34 H34 120.3 . .
C34 C35 C36 120.4(4) . .
C34 C35 H35 119.8 . .
C36 C35 H35 119.8 . .
C31 C36 C35 120.7(4) . .
C31 C36 H36 119.6 . .
C35 C36 H36 119.6 . .
C38 C37 Fe1 176.6(3) . .
C37 C38 C39 177.7(4) . .
C44 C39 C40 116.8(3) . .
C44 C39 C38 122.3(3) . .
C40 C39 C38 120.9(4) . .
C39 C40 C41 121.4(5) . .
C39 C40 H40 119.3 . .
C41 C40 H40 119.3 . .
C42 C41 C40 120.1(5) . .
C42 C41 H41 120.0 . .
C40 C41 H41 120.0 . .
C43 C42 C41 119.5(5) . .
C43 C42 H42 120.3 . .
C41 C42 H42 120.3 . .
C42 C43 C44 121.4(5) . .
C42 C43 H43 119.3 . .
C44 C43 H43 119.3 . .
C39 C44 C43 120.9(4) . .
C39 C44 H44 119.6 . .
C43 C44 H44 119.6 . .
C64 C60 C62 159(4) . .
C64 C60 C65 59.3(19) . 3_767
C62 C60 C65 141(4) . 3_767
C64 C60 C61 129(3) . 4_576
C62 C60 C61 36(2) . 4_576
C65 C60 C61 163(2) 3_767 4_576
C62 C61 C63 72(3) 4_675 .
C62 C61 C60 46(3) 4_675 4_675
C63 C61 C60 117(2) . 4_675
C61 C62 C60 99(5) 4_576 .
C61 C62 C63 67(3) 4_576 4_576
C60 C62 C63 165(4) . 4_576
C61 C63 C62 41.6(17) . 4_675
C60 C64 C65 73(2) . 3_767
C60 C64 C66 118(3) . 3_667
C65 C64 C66 44.9(16) 3_767 3_667
C66 C65 C64 86(2) 1_655 3_767
C66 C65 C60 133(3) 1_655 3_767
C64 C65 C60 47.7(16) 3_767 3_767
C65 C66 C64 49.4(14) 1_455 3_667
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C37 1.894(3) .
Fe1 C4 2.096(3) .
Fe1 C3 2.118(3) .
Fe1 C5 2.119(4) .
Fe1 C1 2.122(3) .
Fe1 C2 2.131(3) .
Fe1 P1 2.1745(9) .
Fe1 P2 2.1857(10) .
P2 C25 1.836(4) .
P2 C31 1.842(3) .
P2 C11 1.857(3) .
P1 C13 1.825(3) .
P1 C19 1.840(3) .
P1 C12 1.842(3) .
C1 C5 1.414(5) .
C1 C2 1.429(5) .
C1 C6 1.499(5) .
C2 C3 1.404(5) .
C2 C7 1.491(5) .
C3 C4 1.418(5) .
C3 C8 1.506(5) .
C4 C5 1.427(5) .
C4 C9 1.498(5) .
C5 C10 1.503(5) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.514(5) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C18 1.391(5) .
C13 C14 1.401(5) .
C14 C15 1.376(5) .
C14 H14 0.9300 .
C15 C16 1.373(6) .
C15 H15 0.9300 .
C16 C17 1.363(6) .
C16 H16 0.9300 .
C17 C18 1.392(5) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C24 1.378(5) .
C19 C20 1.401(5) .
C20 C21 1.381(5) .
C20 H20 0.9300 .
C21 C22 1.366(6) .
C21 H21 0.9300 .
C22 C23 1.366(6) .
C22 H22 0.9300 .
C23 C24 1.387(5) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C26 1.378(5) .
C25 C30 1.381(5) .
C26 C27 1.385(5) .
C26 H26 0.9300 .
C27 C28 1.359(6) .
C27 H27 0.9300 .
C28 C29 1.363(6) .
C28 H28 0.9300 .
C29 C30 1.382(6) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C36 1.379(5) .
C31 C32 1.391(5) .
C32 C33 1.382(5) .
C32 H32 0.9300 .
C33 C34 1.359(7) .
C33 H33 0.9300 .
C34 C35 1.369(7) .
C34 H34 0.9300 .
C35 C36 1.395(5) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C38 1.210(4) .
C38 C39 1.430(4) .
C39 C44 1.378(5) .
C39 C40 1.380(5) .
C40 C41 1.384(6) .
C40 H40 0.9300 .
C41 C42 1.358(8) .
C41 H41 0.9300 .
C42 C43 1.337(7) .
C42 H42 0.9300 .
C43 C44 1.380(5) .
C43 H43 0.9300 .
C44 H44 0.9300 .
C60 C64 1.11(3) .
C60 C62 1.18(4) .
C60 C65 1.44(3) 3_767
C60 C61 1.63(3) 4_576
C61 C62 0.97(4) 4_675
C61 C63 1.34(3) .
C61 C60 1.63(3) 4_675
C62 C61 0.97(4) 4_576
C62 C63 1.38(4) 4_576
C63 C62 1.38(4) 4_675
C64 C65 1.29(3) 3_767
C64 C66 1.70(3) 3_667
C65 C66 1.20(2) 1_655
C65 C64 1.29(3) 3_767
C65 C60 1.44(3) 3_767
C66 C65 1.20(2) 1_455
C66 C64 1.70(3) 3_667
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C37 Fe1 P2 C25 -42.79(15) . .
C4 Fe1 P2 C25 55.8(5) . .
C3 Fe1 P2 C25 39.79(17) . .
C5 Fe1 P2 C25 135.9(2) . .
C1 Fe1 P2 C25 111.12(16) . .
C2 Fe1 P2 C25 70.98(15) . .
P1 Fe1 P2 C25 -126.92(12) . .
C37 Fe1 P2 C31 -166.10(17) . .
C4 Fe1 P2 C31 -67.5(5) . .
C3 Fe1 P2 C31 -83.52(18) . .
C5 Fe1 P2 C31 12.5(2) . .
C1 Fe1 P2 C31 -12.19(19) . .
C2 Fe1 P2 C31 -52.33(18) . .
P1 Fe1 P2 C31 109.78(15) . .
C37 Fe1 P2 C11 74.93(15) . .
C4 Fe1 P2 C11 173.5(4) . .
C3 Fe1 P2 C11 157.51(16) . .
C5 Fe1 P2 C11 -106.4(2) . .
C1 Fe1 P2 C11 -131.16(17) . .
C2 Fe1 P2 C11 -171.30(16) . .
P1 Fe1 P2 C11 -9.19(12) . .
C37 Fe1 P1 C13 61.40(17) . .
C4 Fe1 P1 C13 -31.84(17) . .
C3 Fe1 P1 C13 -13.2(2) . .
C5 Fe1 P1 C13 -71.26(17) . .
C1 Fe1 P1 C13 -104.24(18) . .
C2 Fe1 P1 C13 -98.1(3) . .
P2 Fe1 P1 C13 148.82(13) . .
C37 Fe1 P1 C19 -171.17(17) . .
C4 Fe1 P1 C19 95.60(17) . .
C3 Fe1 P1 C19 114.2(2) . .
C5 Fe1 P1 C19 56.18(17) . .
C1 Fe1 P1 C19 23.19(19) . .
C2 Fe1 P1 C19 29.4(4) . .
P2 Fe1 P1 C19 -83.74(14) . .
C37 Fe1 P1 C12 -56.90(15) . .
C4 Fe1 P1 C12 -150.13(15) . .
C3 Fe1 P1 C12 -131.5(2) . .
C5 Fe1 P1 C12 170.45(15) . .
C1 Fe1 P1 C12 137.46(17) . .
C2 Fe1 P1 C12 143.6(3) . .
P2 Fe1 P1 C12 30.53(11) . .
C37 Fe1 C1 C5 -90.3(4) . .
C4 Fe1 C1 C5 -37.33(19) . .
C3 Fe1 C1 C5 -80.6(2) . .
C2 Fe1 C1 C5 -117.7(3) . .
P1 Fe1 C1 C5 59.1(2) . .
P2 Fe1 C1 C5 154.66(17) . .
C37 Fe1 C1 C2 27.4(4) . .
C4 Fe1 C1 C2 80.4(2) . .
C3 Fe1 C1 C2 37.1(2) . .
C5 Fe1 C1 C2 117.7(3) . .
P1 Fe1 C1 C2 176.81(18) . .
P2 Fe1 C1 C2 -87.7(2) . .
C37 Fe1 C1 C6 147.5(4) . .
C4 Fe1 C1 C6 -159.6(5) . .
C3 Fe1 C1 C6 157.2(5) . .
C5 Fe1 C1 C6 -122.2(5) . .
C2 Fe1 C1 C6 120.1(6) . .
P1 Fe1 C1 C6 -63.1(5) . .
P2 Fe1 C1 C6 32.4(5) . .
C5 C1 C2 C3 0.8(4) . .
C6 C1 C2 C3 170.5(3) . .
Fe1 C1 C2 C3 -60.3(2) . .
C5 C1 C2 C7 -169.6(3) . .
C6 C1 C2 C7 0.1(6) . .
Fe1 C1 C2 C7 129.3(4) . .
C5 C1 C2 Fe1 61.1(2) . .
C6 C1 C2 Fe1 -129.3(3) . .
C37 Fe1 C2 C3 -47.4(3) . .
C4 Fe1 C2 C3 37.1(2) . .
C5 Fe1 C2 C3 80.7(2) . .
C1 Fe1 C2 C3 118.5(3) . .
P1 Fe1 C2 C3 110.2(3) . .
P2 Fe1 C2 C3 -139.1(2) . .
C37 Fe1 C2 C1 -165.9(2) . .
C4 Fe1 C2 C1 -81.4(2) . .
C3 Fe1 C2 C1 -118.5(3) . .
C5 Fe1 C2 C1 -37.8(2) . .
P1 Fe1 C2 C1 -8.3(5) . .
P2 Fe1 C2 C1 102.4(2) . .
C37 Fe1 C2 C7 74.4(4) . .
C4 Fe1 C2 C7 158.9(4) . .
C3 Fe1 C2 C7 121.8(5) . .
C5 Fe1 C2 C7 -157.5(4) . .
C1 Fe1 C2 C7 -119.7(5) . .
P1 Fe1 C2 C7 -128.0(4) . .
P2 Fe1 C2 C7 -17.3(4) . .
C1 C2 C3 C4 0.7(4) . .
C7 C2 C3 C4 171.0(3) . .
Fe1 C2 C3 C4 -59.4(2) . .
C1 C2 C3 C8 -174.2(3) . .
C7 C2 C3 C8 -3.9(6) . .
Fe1 C2 C3 C8 125.7(3) . .
C1 C2 C3 Fe1 60.2(2) . .
C7 C2 C3 Fe1 -129.6(4) . .
C37 Fe1 C3 C2 137.6(2) . .
C4 Fe1 C3 C2 -119.7(3) . .
C5 Fe1 C3 C2 -80.8(2) . .
C1 Fe1 C3 C2 -37.7(2) . .
P1 Fe1 C3 C2 -148.5(2) . .
P2 Fe1 C3 C2 54.5(3) . .
C37 Fe1 C3 C4 -102.7(2) . .
C5 Fe1 C3 C4 38.9(2) . .
C1 Fe1 C3 C4 82.0(2) . .
C2 Fe1 C3 C4 119.7(3) . .
P1 Fe1 C3 C4 -28.8(3) . .
P2 Fe1 C3 C4 174.21(16) . .
C37 Fe1 C3 C8 16.1(4) . .
C4 Fe1 C3 C8 118.8(4) . .
C5 Fe1 C3 C8 157.8(4) . .
C1 Fe1 C3 C8 -159.2(4) . .
C2 Fe1 C3 C8 -121.5(5) . .
P1 Fe1 C3 C8 90.1(4) . .
P2 Fe1 C3 C8 -66.9(4) . .
C2 C3 C4 C5 -2.0(4) . .
C8 C3 C4 C5 173.0(3) . .
Fe1 C3 C4 C5 -62.5(2) . .
C2 C3 C4 C9 -176.7(3) . .
C8 C3 C4 C9 -1.7(5) . .
Fe1 C3 C4 C9 122.8(3) . .
C2 C3 C4 Fe1 60.5(2) . .
C8 C3 C4 Fe1 -124.5(3) . .
C37 Fe1 C4 C3 77.6(2) . .
C5 Fe1 C4 C3 -116.3(3) . .
C1 Fe1 C4 C3 -79.6(2) . .
C2 Fe1 C4 C3 -36.42(19) . .
P1 Fe1 C4 C3 162.76(17) . .
P2 Fe1 C4 C3 -20.1(5) . .
C37 Fe1 C4 C5 -166.1(2) . .
C3 Fe1 C4 C5 116.3(3) . .
C1 Fe1 C4 C5 36.7(2) . .
C2 Fe1 C4 C5 79.9(2) . .
P1 Fe1 C4 C5 -80.9(2) . .
P2 Fe1 C4 C5 96.2(5) . .
C37 Fe1 C4 C9 -42.9(4) . .
C3 Fe1 C4 C9 -120.5(4) . .
C5 Fe1 C4 C9 123.2(4) . .
C1 Fe1 C4 C9 160.0(4) . .
C2 Fe1 C4 C9 -156.9(4) . .
P1 Fe1 C4 C9 42.3(4) . .
P2 Fe1 C4 C9 -140.6(4) . .
C2 C1 C5 C4 -2.0(4) . .
C6 C1 C5 C4 -171.4(3) . .
Fe1 C1 C5 C4 59.2(2) . .
C2 C1 C5 C10 169.0(3) . .
C6 C1 C5 C10 -0.4(5) . .
Fe1 C1 C5 C10 -129.7(3) . .
C2 C1 C5 Fe1 -61.3(2) . .
C6 C1 C5 Fe1 129.3(3) . .
C3 C4 C5 C1 2.5(3) . .
C9 C4 C5 C1 177.0(3) . .
Fe1 C4 C5 C1 -60.0(2) . .
C3 C4 C5 C10 -168.8(3) . .
C9 C4 C5 C10 5.7(5) . .
Fe1 C4 C5 C10 128.6(3) . .
C3 C4 C5 Fe1 62.5(2) . .
C9 C4 C5 Fe1 -122.9(3) . .
C37 Fe1 C5 C1 138.5(2) . .
C4 Fe1 C5 C1 119.4(3) . .
C3 Fe1 C5 C1 80.7(2) . .
C2 Fe1 C5 C1 38.1(2) . .
P1 Fe1 C5 C1 -132.57(19) . .
P2 Fe1 C5 C1 -39.7(3) . .
C37 Fe1 C5 C4 19.1(3) . .
C3 Fe1 C5 C4 -38.7(2) . .
C1 Fe1 C5 C4 -119.4(3) . .
C2 Fe1 C5 C4 -81.3(2) . .
P1 Fe1 C5 C4 108.0(2) . .
P2 Fe1 C5 C4 -159.05(17) . .
C37 Fe1 C5 C10 -99.0(4) . .
C4 Fe1 C5 C10 -118.1(5) . .
C3 Fe1 C5 C10 -156.8(5) . .
C1 Fe1 C5 C10 122.5(5) . .
C2 Fe1 C5 C10 160.6(5) . .
P1 Fe1 C5 C10 -10.0(4) . .
P2 Fe1 C5 C10 82.9(5) . .
C25 P2 C11 C12 108.2(3) . .
C31 P2 C11 C12 -148.8(3) . .
Fe1 P2 C11 C12 -19.5(3) . .
P2 C11 C12 P1 42.8(3) . .
C13 P1 C12 C11 -175.7(2) . .
C19 P1 C12 C11 79.9(2) . .
Fe1 P1 C12 C11 -50.1(2) . .
C19 P1 C13 C18 -40.3(3) . .
C12 P1 C13 C18 -143.7(3) . .
Fe1 P1 C13 C18 97.7(3) . .
C19 P1 C13 C14 146.0(3) . .
C12 P1 C13 C14 42.5(3) . .
Fe1 P1 C13 C14 -76.1(3) . .
C18 C13 C14 C15 -0.5(5) . .
P1 C13 C14 C15 173.5(3) . .
C13 C14 C15 C16 0.1(6) . .
C14 C15 C16 C17 -0.2(7) . .
C15 C16 C17 C18 0.7(6) . .
C14 C13 C18 C17 1.0(5) . .
P1 C13 C18 C17 -173.0(3) . .
C16 C17 C18 C13 -1.1(6) . .
C13 P1 C19 C24 139.0(3) . .
C12 P1 C19 C24 -112.6(3) . .
Fe1 P1 C19 C24 4.9(4) . .
C13 P1 C19 C20 -44.0(3) . .
C12 P1 C19 C20 64.4(3) . .
Fe1 P1 C19 C20 -178.0(2) . .
C24 C19 C20 C21 0.3(6) . .
P1 C19 C20 C21 -176.8(3) . .
C19 C20 C21 C22 -0.6(7) . .
C20 C21 C22 C23 0.3(7) . .
C21 C22 C23 C24 0.2(7) . .
C20 C19 C24 C23 0.2(6) . .
P1 C19 C24 C23 177.3(3) . .
C22 C23 C24 C19 -0.4(7) . .
C31 P2 C25 C26 118.7(3) . .
C11 P2 C25 C26 -135.5(3) . .
Fe1 P2 C25 C26 -14.5(3) . .
C31 P2 C25 C30 -61.2(3) . .
C11 P2 C25 C30 44.7(3) . .
Fe1 P2 C25 C30 165.7(2) . .
C30 C25 C26 C27 0.4(5) . .
P2 C25 C26 C27 -179.5(3) . .
C25 C26 C27 C28 -0.9(6) . .
C26 C27 C28 C29 0.6(7) . .
C27 C28 C29 C30 0.3(7) . .
C26 C25 C30 C29 0.5(5) . .
P2 C25 C30 C29 -179.6(3) . .
C28 C29 C30 C25 -0.9(6) . .
C25 P2 C31 C36 149.2(3) . .
C11 P2 C31 C36 43.6(4) . .
Fe1 P2 C31 C36 -78.4(3) . .
C25 P2 C31 C32 -37.3(3) . .
C11 P2 C31 C32 -142.8(3) . .
Fe1 P2 C31 C32 95.1(3) . .
C36 C31 C32 C33 1.3(6) . .
P2 C31 C32 C33 -172.5(3) . .
C31 C32 C33 C34 -1.5(7) . .
C32 C33 C34 C35 0.9(8) . .
C33 C34 C35 C36 0.0(8) . .
C32 C31 C36 C35 -0.5(6) . .
P2 C31 C36 C35 173.2(3) . .
C34 C35 C36 C31 -0.1(7) . .
C4 Fe1 C37 C38 -28(5) . .
C3 Fe1 C37 C38 11(5) . .
C5 Fe1 C37 C38 -40(5) . .
C1 Fe1 C37 C38 20(6) . .
C2 Fe1 C37 C38 38(5) . .
P1 Fe1 C37 C38 -135(5) . .
P2 Fe1 C37 C38 139(5) . .
Fe1 C37 C38 C39 97(9) . .
C37 C38 C39 C44 152(8) . .
C37 C38 C39 C40 -25(9) . .
C44 C39 C40 C41 0.1(6) . .
C38 C39 C40 C41 177.9(4) . .
C39 C40 C41 C42 -0.4(8) . .
C40 C41 C42 C43 0.8(10) . .
C41 C42 C43 C44 -0.9(9) . .
C40 C39 C44 C43 -0.3(6) . .
C38 C39 C44 C43 -178.0(4) . .
C42 C43 C44 C39 0.7(8) . .
C64 C60 C62 C61 -52(11) . 4_576
C65 C60 C62 C61 152(4) 3_767 4_576
C64 C60 C62 C63 -40(20) . 4_576
C65 C60 C62 C63 165(10) 3_767 4_576
C61 C60 C62 C63 13(10) 4_576 4_576
C60 C61 C63 C62 -3(2) 4_675 4_675
C62 C60 C64 C65 -162(10) . 3_767
C61 C60 C64 C65 161(3) 4_576 3_767
C62 C60 C64 C66 -163(9) . 3_667
C65 C60 C64 C66 -1.1(18) 3_767 3_667
C61 C60 C64 C66 160.2(18) 4_576 3_667
