#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:04:36 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178834 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/88/4108863.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_4108863
loop_
_publ_author_name
'Paul Hamon'
'Frederic Justaud'
'Olivier Cador'
'Philippe Hapiot'
'Stéphane Rigaut'
'Loïc Toupet'
'Lahcène Ouahab'
'Harald Stueger'
'Jean-René Hamon'
'Claude Lapinte'
_publ_section_title
;
 Redox-Active Organometallics: Magnetic and Electronic Couplings through
 Carbon-Silicon Hybrid Molecular Connectors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17372
_journal_page_last               17383
_journal_paper_doi               10.1021/ja804608z
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C40 H45 Fe P2 Si'
_chemical_formula_weight         671.64
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.1630(10)
_cell_angle_beta                 97.1290(10)
_cell_angle_gamma                103.8880(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4917(2)
_cell_length_b                   11.2276(3)
_cell_length_c                   19.7051(6)
_cell_measurement_temperature    120(1)
_cell_volume                     1791.26(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 0.957
_diffrn_measured_fraction_theta_max 0.957
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7865
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.570
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       block
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.082
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0578
_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)+(0.1087P)²+0.3459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1800
_reflns_number_gt                5489
_reflns_number_total             7865
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja804608z_si_002.cif
_cod_data_source_block           Cmpd1
_cod_database_code               4108863
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.11068(5) 0.27506(4) 0.75135(2) 0.01650(15) Uani 1 1 d .
P1 P 0.23777(10) 0.13150(7) 0.76663(4) 0.01781(19) Uani 1 1 d .
P2 P 0.32272(10) 0.36557(7) 0.70706(4) 0.0187(2) Uani 1 1 d .
Si1 Si 0.35701(11) 0.47386(8) 0.98727(4) 0.0196(2) Uani 1 1 d .
C1 C -0.0994(4) 0.2452(3) 0.67397(17) 0.0241(7) Uani 1 1 d .
C2 C -0.0625(4) 0.3683(3) 0.71142(17) 0.0237(7) Uani 1 1 d .
C3 C -0.0750(4) 0.3580(3) 0.78196(17) 0.0230(7) Uani 1 1 d .
C4 C -0.1123(4) 0.2287(3) 0.78948(16) 0.0229(7) Uani 1 1 d .
C5 C -0.1314(4) 0.1603(3) 0.72264(17) 0.0237(7) Uani 1 1 d .
C6 C -0.1293(5) 0.2144(4) 0.59667(18) 0.0355(9) Uani 1 1 d .
H6A H -0.0957 0.2889 0.5766 0.053 Uiso 1 1 calc R
H6B H -0.2441 0.1773 0.5810 0.053 Uiso 1 1 calc R
H6C H -0.0672 0.1574 0.5829 0.053 Uiso 1 1 calc R
C7 C -0.0418(5) 0.4844(4) 0.6782(2) 0.0367(9) Uani 1 1 d .
H7A H -0.0368 0.4648 0.6300 0.055 Uiso 1 1 calc R
H7B H 0.0580 0.5433 0.7001 0.055 Uiso 1 1 calc R
H7C H -0.1333 0.5191 0.6832 0.055 Uiso 1 1 calc R
C8 C -0.0670(5) 0.4624(4) 0.83704(19) 0.0331(8) Uani 1 1 d .
H8A H -0.0790 0.4311 0.8801 0.050 Uiso 1 1 calc R
H8B H -0.1539 0.5010 0.8248 0.050 Uiso 1 1 calc R
H8C H 0.0370 0.5223 0.8417 0.050 Uiso 1 1 calc R
C9 C -0.1338(4) 0.1775(4) 0.85608(18) 0.0299(8) Uani 1 1 d .
H9A H -0.1131 0.2447 0.8933 0.045 Uiso 1 1 calc R
H9B H -0.0580 0.1278 0.8648 0.045 Uiso 1 1 calc R
H9C H -0.2441 0.1274 0.8528 0.045 Uiso 1 1 calc R
C10 C -0.2004(5) 0.0230(3) 0.7054(2) 0.0355(9) Uani 1 1 d .
H10A H -0.2012 -0.0018 0.6571 0.053 Uiso 1 1 calc R
H10B H -0.3106 0.0011 0.7155 0.053 Uiso 1 1 calc R
H10C H -0.1338 -0.0182 0.7324 0.053 Uiso 1 1 calc R
C11 C 0.4599(4) 0.2073(3) 0.78165(17) 0.0226(7) Uani 1 1 d .
H11A H 0.4916 0.2566 0.8270 0.027 Uiso 1 1 calc R
H11B H 0.5223 0.1455 0.7791 0.027 Uiso 1 1 calc R
C12 C 0.4933(4) 0.2900(3) 0.72568(19) 0.0269(8) Uani 1 1 d .
H12A H 0.5043 0.2407 0.6839 0.032 Uiso 1 1 calc R
H12B H 0.5957 0.3531 0.7408 0.032 Uiso 1 1 calc R
C13 C 0.2075(4) 0.0416(3) 0.83868(17) 0.0251(7) Uani 1 1 d .
C14 C 0.0987(5) -0.0753(3) 0.8285(2) 0.0319(8) Uani 1 1 d .
H14 H 0.0467 -0.1102 0.7840 0.038 Uiso 1 1 calc R
C15 C 0.0655(6) -0.1417(4) 0.8829(2) 0.0419(10) Uani 1 1 d .
H15 H -0.0094 -0.2190 0.8749 0.050 Uiso 1 1 calc R
C16 C 0.1446(7) -0.0917(4) 0.9488(2) 0.0512(12) Uani 1 1 d .
H16 H 0.1232 -0.1354 0.9856 0.061 Uiso 1 1 calc R
C17 C 0.2551(7) 0.0228(4) 0.9602(2) 0.0519(13) Uani 1 1 d .
H17 H 0.3096 0.0555 1.0047 0.062 Uiso 1 1 calc R
C18 C 0.2865(6) 0.0905(3) 0.90581(18) 0.0372(9) Uani 1 1 d .
H18 H 0.3603 0.1684 0.9143 0.045 Uiso 1 1 calc R
C19 C 0.2291(4) 0.0065(3) 0.69649(17) 0.0233(7) Uani 1 1 d .
C20 C 0.3172(5) -0.0819(3) 0.70609(18) 0.0278(8) Uani 1 1 d .
H20 H 0.3799 -0.0782 0.7488 0.033 Uiso 1 1 calc R
C21 C 0.3132(5) -0.1760(4) 0.6527(2) 0.0395(10) Uani 1 1 d .
H21 H 0.3735 -0.2339 0.6595 0.047 Uiso 1 1 calc R
C22 C 0.2177(6) -0.1811(4) 0.5899(2) 0.0485(12) Uani 1 1 d .
H22 H 0.2124 -0.2440 0.5542 0.058 Uiso 1 1 calc R
C23 C 0.1298(6) -0.0940(4) 0.5793(2) 0.0433(10) Uani 1 1 d .
H23 H 0.0661 -0.0983 0.5367 0.052 Uiso 1 1 calc R
C24 C 0.1369(5) 0.0000(3) 0.63239(18) 0.0294(8) Uani 1 1 d .
H24 H 0.0791 0.0593 0.6248 0.035 Uiso 1 1 calc R
C25 C 0.4263(4) 0.5296(3) 0.73958(17) 0.0229(7) Uani 1 1 d .
C26 C 0.5766(5) 0.5850(3) 0.7201(2) 0.0325(8) Uani 1 1 d .
H26 H 0.6198 0.5410 0.6876 0.039 Uiso 1 1 calc R
C27 C 0.6617(5) 0.7048(3) 0.7486(2) 0.0383(9) Uani 1 1 d .
H27 H 0.7615 0.7406 0.7351 0.046 Uiso 1 1 calc R
C28 C 0.5999(5) 0.7711(3) 0.7965(2) 0.0365(9) Uani 1 1 d .
H28 H 0.6589 0.8508 0.8163 0.044 Uiso 1 1 calc R
C29 C 0.4491(5) 0.7188(3) 0.81534(18) 0.0317(8) Uani 1 1 d .
H29 H 0.4055 0.7644 0.8469 0.038 Uiso 1 1 calc R
C30 C 0.3629(4) 0.5985(3) 0.78715(17) 0.0247(7) Uani 1 1 d .
H30 H 0.2622 0.5638 0.8002 0.030 Uiso 1 1 calc R
C31 C 0.3122(4) 0.3673(3) 0.61268(18) 0.0265(7) Uani 1 1 d .
C32 C 0.3174(5) 0.2631(4) 0.56837(19) 0.0376(9) Uani 1 1 d .
H32 H 0.3330 0.1931 0.5867 0.045 Uiso 1 1 calc R
C33 C 0.2994(7) 0.2622(4) 0.4972(2) 0.0516(12) Uani 1 1 d .
H33 H 0.3047 0.1925 0.4684 0.062 Uiso 1 1 calc R
C34 C 0.2736(7) 0.3648(4) 0.4691(2) 0.0543(13) Uani 1 1 d .
H34 H 0.2610 0.3642 0.4214 0.065 Uiso 1 1 calc R
C35 C 0.2667(6) 0.4674(4) 0.5117(2) 0.0464(11) Uani 1 1 d .
H35 H 0.2481 0.5360 0.4927 0.056 Uiso 1 1 calc R
C36 C 0.2868(5) 0.4705(4) 0.58272(19) 0.0331(8) Uani 1 1 d .
H36 H 0.2834 0.5415 0.6109 0.040 Uiso 1 1 calc R
C37 C 0.2290(4) 0.3480(3) 0.83948(16) 0.0177(6) Uani 1 1 d .
C38 C 0.2892(4) 0.3955(3) 0.89930(17) 0.0222(7) Uani 1 1 d .
C39 C 0.2838(5) 0.6194(3) 0.99859(18) 0.0297(8) Uani 1 1 d .
H39A H 0.3201 0.6604 1.0452 0.045 Uiso 1 1 calc R
H39B H 0.1660 0.5984 0.9891 0.045 Uiso 1 1 calc R
H39C H 0.3279 0.6736 0.9672 0.045 Uiso 1 1 calc R
C40 C 0.2678(5) 0.3684(3) 1.04795(18) 0.0308(8) Uani 1 1 d .
H40A H 0.3031 0.4093 1.0946 0.046 Uiso 1 1 calc R
H40B H 0.3045 0.2939 1.0425 0.046 Uiso 1 1 calc R
H40C H 0.1502 0.3479 1.0379 0.046 Uiso 1 1 calc R
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'
Si Si 0.0817 0.0704 '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_3
C37 Fe1 C4 92.63(13) .
C37 Fe1 C5 130.26(13) .
C4 Fe1 C5 39.44(12) .
C37 Fe1 C2 114.51(13) .
C4 Fe1 C2 66.61(13) .
C5 Fe1 C2 65.96(14) .
C37 Fe1 C3 85.03(13) .
C4 Fe1 C3 39.80(13) .
C5 Fe1 C3 65.75(13) .
C2 Fe1 C3 39.05(13) .
C37 Fe1 C1 150.78(13) .
C4 Fe1 C1 66.49(13) .
C5 Fe1 C1 39.24(13) .
C2 Fe1 C1 39.51(13) .
C3 Fe1 C1 65.81(13) .
C37 Fe1 P1 83.43(9) .
C4 Fe1 P1 108.71(10) .
C5 Fe1 P1 98.45(10) .
C2 Fe1 P1 161.15(10) .
C3 Fe1 P1 145.71(10) .
C1 Fe1 P1 121.64(10) .
C37 Fe1 P2 88.12(10) .
C4 Fe1 P2 165.41(10) .
C5 Fe1 P2 141.59(9) .
C2 Fe1 P2 99.87(10) .
C3 Fe1 P2 125.92(10) .
C1 Fe1 P2 107.04(10) .
P1 Fe1 P2 85.86(3) .
C13 P1 C19 100.19(15) .
C13 P1 C11 104.25(16) .
C19 P1 C11 100.08(15) .
C13 P1 Fe1 120.72(11) .
C19 P1 Fe1 121.60(11) .
C11 P1 Fe1 107.06(11) .
C25 P2 C31 100.48(15) .
C25 P2 C12 101.45(16) .
C31 P2 C12 101.43(16) .
C25 P2 Fe1 118.89(11) .
C31 P2 Fe1 121.47(12) .
C12 P2 Fe1 110.10(12) .
C38 Si1 C40 108.96(17) .
C38 Si1 C39 109.90(16) .
C40 Si1 C39 108.95(16) .
C38 Si1 Si1 110.41(12) 2_667
C40 Si1 Si1 109.55(13) 2_667
C39 Si1 Si1 109.04(13) 2_667
C5 C1 C2 107.3(3) .
C5 C1 C6 126.8(3) .
C2 C1 C6 124.9(3) .
C5 C1 Fe1 69.85(18) .
C2 C1 Fe1 69.87(18) .
C6 C1 Fe1 134.1(2) .
C3 C2 C1 108.1(3) .
C3 C2 C7 126.9(3) .
C1 C2 C7 124.3(3) .
C3 C2 Fe1 70.77(18) .
C1 C2 Fe1 70.62(18) .
C7 C2 Fe1 131.6(2) .
C2 C3 C4 108.1(3) .
C2 C3 C8 125.8(3) .
C4 C3 C8 125.9(3) .
C2 C3 Fe1 70.18(18) .
C4 C3 Fe1 68.74(17) .
C8 C3 Fe1 131.1(2) .
C5 C4 C3 107.5(3) .
C5 C4 C9 127.2(3) .
C3 C4 C9 125.3(3) .
C5 C4 Fe1 71.22(18) .
C3 C4 Fe1 71.46(18) .
C9 C4 Fe1 124.7(2) .
C4 C5 C1 108.8(3) .
C4 C5 C10 124.7(3) .
C1 C5 C10 125.8(3) .
C4 C5 Fe1 69.35(18) .
C1 C5 Fe1 70.90(19) .
C10 C5 Fe1 133.3(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 P1 107.3(2) .
C12 C11 H11A 110.2 .
P1 C11 H11A 110.2 .
C12 C11 H11B 110.2 .
P1 C11 H11B 110.2 .
H11A C11 H11B 108.5 .
C11 C12 P2 110.5(2) .
C11 C12 H12A 109.5 .
P2 C12 H12A 109.5 .
C11 C12 H12B 109.5 .
P2 C12 H12B 109.5 .
H12A C12 H12B 108.1 .
C14 C13 C18 117.8(3) .
C14 C13 P1 120.8(3) .
C18 C13 P1 121.3(3) .
C15 C14 C13 121.9(4) .
C15 C14 H14 119.0 .
C13 C14 H14 119.0 .
C16 C15 C14 119.4(4) .
C16 C15 H15 120.3 .
C14 C15 H15 120.3 .
C17 C16 C15 119.9(4) .
C17 C16 H16 120.0 .
C15 C16 H16 120.0 .
C16 C17 C18 120.7(4) .
C16 C17 H17 119.6 .
C18 C17 H17 119.6 .
C17 C18 C13 120.2(4) .
C17 C18 H18 119.9 .
C13 C18 H18 119.9 .
C24 C19 C20 118.6(3) .
C24 C19 P1 120.4(3) .
C20 C19 P1 121.0(3) .
C19 C20 C21 121.3(3) .
C19 C20 H20 119.3 .
C21 C20 H20 119.3 .
C22 C21 C20 118.6(4) .
C22 C21 H21 120.7 .
C20 C21 H21 120.7 .
C21 C22 C23 120.8(4) .
C21 C22 H22 119.6 .
C23 C22 H22 119.6 .
C22 C23 C24 119.9(4) .
C22 C23 H23 120.0 .
C24 C23 H23 120.0 .
C19 C24 C23 120.7(3) .
C19 C24 H24 119.6 .
C23 C24 H24 119.6 .
C30 C25 C26 118.5(3) .
C30 C25 P2 121.1(3) .
C26 C25 P2 120.3(3) .
C27 C26 C25 120.6(3) .
C27 C26 H26 119.7 .
C25 C26 H26 119.7 .
C28 C27 C26 120.5(4) .
C28 C27 H27 119.8 .
C26 C27 H27 119.8 .
C27 C28 C29 119.8(3) .
C27 C28 H28 120.1 .
C29 C28 H28 120.1 .
C28 C29 C30 120.2(3) .
C28 C29 H29 119.9 .
C30 C29 H29 119.9 .
C29 C30 C25 120.4(4) .
C29 C30 H30 119.8 .
C25 C30 H30 119.8 .
C32 C31 C36 117.6(3) .
C32 C31 P2 121.2(3) .
C36 C31 P2 121.0(3) .
C33 C32 C31 121.0(4) .
C33 C32 H32 119.5 .
C31 C32 H32 119.5 .
C34 C33 C32 120.2(4) .
C34 C33 H33 119.9 .
C32 C33 H33 119.9 .
C35 C34 C33 119.6(4) .
C35 C34 H34 120.2 .
C33 C34 H34 120.2 .
C34 C35 C36 121.0(4) .
C34 C35 H35 119.5 .
C36 C35 H35 119.5 .
C35 C36 C31 120.6(4) .
C35 C36 H36 119.7 .
C31 C36 H36 119.7 .
C38 C37 Fe1 172.7(3) .
C37 C38 Si1 173.1(3) .
Si1 C39 H39A 109.5 .
Si1 C39 H39B 109.5 .
H39A C39 H39B 109.5 .
Si1 C39 H39C 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
Si1 C40 H40A 109.5 .
Si1 C40 H40B 109.5 .
H40A C40 H40B 109.5 .
Si1 C40 H40C 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C37 1.888(3) .
Fe1 C4 2.094(3) .
Fe1 C5 2.119(3) .
Fe1 C2 2.123(3) .
Fe1 C3 2.130(3) .
Fe1 C1 2.133(3) .
Fe1 P1 2.1708(9) .
Fe1 P2 2.1767(9) .
P1 C13 1.837(3) .
P1 C19 1.842(3) .
P1 C11 1.846(3) .
P2 C25 1.846(3) .
P2 C31 1.853(3) .
P2 C12 1.865(3) .
Si1 C38 1.814(3) .
Si1 C40 1.872(4) .
Si1 C39 1.885(3) .
Si1 Si1 2.3332(18) 2_667
C1 C5 1.428(5) .
C1 C2 1.438(5) .
C1 C6 1.501(5) .
C2 C3 1.422(5) .
C2 C7 1.504(5) .
C3 C4 1.438(5) .
C3 C8 1.492(5) .
C4 C5 1.422(4) .
C4 C9 1.502(5) .
C5 C10 1.496(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 1.527(5) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.390(5) .
C13 C18 1.396(5) .
C14 C15 1.388(5) .
C14 H14 0.9300 .
C15 C16 1.379(6) .
C15 H15 0.9300 .
C16 C17 1.375(7) .
C16 H16 0.9300 .
C17 C18 1.395(5) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C24 1.386(5) .
C19 C20 1.393(5) .
C20 C21 1.399(5) .
C20 H20 0.9300 .
C21 C22 1.382(6) .
C21 H21 0.9300 .
C22 C23 1.383(6) .
C22 H22 0.9300 .
C23 C24 1.389(5) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C30 1.392(5) .
C25 C26 1.398(5) .
C26 C27 1.385(5) .
C26 H26 0.9300 .
C27 C28 1.371(6) .
C27 H27 0.9300 .
C28 C29 1.388(6) .
C28 H28 0.9300 .
C29 C30 1.390(5) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.396(5) .
C31 C36 1.404(5) .
C32 C33 1.391(6) .
C32 H32 0.9300 .
C33 C34 1.382(7) .
C33 H33 0.9300 .
C34 C35 1.368(6) .
C34 H34 0.9300 .
C35 C36 1.384(5) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C38 1.233(5) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
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
C37 Fe1 P1 C13 61.47(17) .
C4 Fe1 P1 C13 -29.09(17) .
C5 Fe1 P1 C13 -68.37(16) .
C2 Fe1 P1 C13 -101.3(3) .
C3 Fe1 P1 C13 -9.6(2) .
C1 Fe1 P1 C13 -102.46(17) .
P2 Fe1 P1 C13 150.05(14) .
C37 Fe1 P1 C19 -171.15(16) .
C4 Fe1 P1 C19 98.30(16) .
C5 Fe1 P1 C19 59.02(16) .
C2 Fe1 P1 C19 26.1(3) .
C3 Fe1 P1 C19 117.7(2) .
C1 Fe1 P1 C19 24.92(17) .
P2 Fe1 P1 C19 -82.57(13) .
C37 Fe1 P1 C11 -57.34(15) .
C4 Fe1 P1 C11 -147.89(15) .
C5 Fe1 P1 C11 172.83(15) .
C2 Fe1 P1 C11 139.9(3) .
C3 Fe1 P1 C11 -128.5(2) .
C1 Fe1 P1 C11 138.73(16) .
P2 Fe1 P1 C11 31.24(12) .
C37 Fe1 P2 C25 -44.80(15) .
C4 Fe1 P2 C25 48.4(4) .
C5 Fe1 P2 C25 133.26(19) .
C2 Fe1 P2 C25 69.76(15) .
C3 Fe1 P2 C25 37.68(17) .
C1 Fe1 P2 C25 109.78(15) .
P1 Fe1 P2 C25 -128.35(12) .
C37 Fe1 P2 C31 -170.35(16) .
C4 Fe1 P2 C31 -77.2(4) .
C5 Fe1 P2 C31 7.7(2) .
C2 Fe1 P2 C31 -55.79(17) .
C3 Fe1 P2 C31 -87.87(18) .
C1 Fe1 P2 C31 -15.77(17) .
P1 Fe1 P2 C31 106.10(14) .
C37 Fe1 P2 C12 71.52(16) .
C4 Fe1 P2 C12 164.7(4) .
C5 Fe1 P2 C12 -110.4(2) .
C2 Fe1 P2 C12 -173.92(16) .
C3 Fe1 P2 C12 154.00(17) .
C1 Fe1 P2 C12 -133.89(16) .
P1 Fe1 P2 C12 -12.03(13) .
C37 Fe1 C1 C5 -84.5(3) .
C4 Fe1 C1 C5 -36.99(19) .
C2 Fe1 C1 C5 -118.2(3) .
C3 Fe1 C1 C5 -80.7(2) .
P1 Fe1 C1 C5 61.2(2) .
P2 Fe1 C1 C5 156.97(16) .
C37 Fe1 C1 C2 33.7(4) .
C4 Fe1 C1 C2 81.2(2) .
C5 Fe1 C1 C2 118.2(3) .
C3 Fe1 C1 C2 37.5(2) .
P1 Fe1 C1 C2 179.42(16) .
P2 Fe1 C1 C2 -84.84(19) .
C37 Fe1 C1 C6 153.2(3) .
C4 Fe1 C1 C6 -159.3(4) .
C5 Fe1 C1 C6 -122.3(4) .
C2 Fe1 C1 C6 119.5(5) .
C3 Fe1 C1 C6 157.0(4) .
P1 Fe1 C1 C6 -61.0(4) .
P2 Fe1 C1 C6 34.7(4) .
C5 C1 C2 C3 -1.1(4) .
C6 C1 C2 C3 168.5(3) .
Fe1 C1 C2 C3 -61.1(2) .
C5 C1 C2 C7 -172.2(3) .
C6 C1 C2 C7 -2.7(5) .
Fe1 C1 C2 C7 127.7(3) .
C5 C1 C2 Fe1 60.1(2) .
C6 C1 C2 Fe1 -130.3(3) .
C37 Fe1 C2 C3 -44.5(2) .
C4 Fe1 C2 C3 37.3(2) .
C5 Fe1 C2 C3 80.6(2) .
C1 Fe1 C2 C3 118.2(3) .
P1 Fe1 C2 C3 116.6(3) .
P2 Fe1 C2 C3 -136.95(19) .
C37 Fe1 C2 C1 -162.68(19) .
C4 Fe1 C2 C1 -80.9(2) .
C5 Fe1 C2 C1 -37.63(19) .
C3 Fe1 C2 C1 -118.2(3) .
P1 Fe1 C2 C1 -1.5(4) .
P2 Fe1 C2 C1 104.87(18) .
C37 Fe1 C2 C7 78.1(4) .
C4 Fe1 C2 C7 160.0(4) .
C5 Fe1 C2 C7 -156.8(4) .
C3 Fe1 C2 C7 122.7(4) .
C1 Fe1 C2 C7 -119.2(4) .
P1 Fe1 C2 C7 -120.7(4) .
P2 Fe1 C2 C7 -14.3(4) .
C1 C2 C3 C4 2.6(4) .
C7 C2 C3 C4 173.5(3) .
Fe1 C2 C3 C4 -58.4(2) .
C1 C2 C3 C8 -171.9(3) .
C7 C2 C3 C8 -1.0(6) .
Fe1 C2 C3 C8 127.0(3) .
C1 C2 C3 Fe1 61.0(2) .
C7 C2 C3 Fe1 -128.1(4) .
C37 Fe1 C3 C2 140.2(2) .
C4 Fe1 C3 C2 -119.7(3) .
C5 Fe1 C3 C2 -81.2(2) .
C1 Fe1 C3 C2 -37.9(2) .
P1 Fe1 C3 C2 -149.16(18) .
P2 Fe1 C3 C2 56.1(2) .
C37 Fe1 C3 C4 -100.2(2) .
C5 Fe1 C3 C4 38.50(19) .
C2 Fe1 C3 C4 119.7(3) .
C1 Fe1 C3 C4 81.7(2) .
P1 Fe1 C3 C4 -29.5(3) .
P2 Fe1 C3 C4 175.80(14) .
C37 Fe1 C3 C8 19.5(3) .
C4 Fe1 C3 C8 119.7(4) .
C5 Fe1 C3 C8 158.2(4) .
C2 Fe1 C3 C8 -120.7(4) .
C1 Fe1 C3 C8 -158.6(4) .
P1 Fe1 C3 C8 90.2(4) .
P2 Fe1 C3 C8 -64.5(4) .
C2 C3 C4 C5 -3.2(4) .
C8 C3 C4 C5 171.4(3) .
Fe1 C3 C4 C5 -62.5(2) .
C2 C3 C4 C9 179.3(3) .
C8 C3 C4 C9 -6.2(5) .
Fe1 C3 C4 C9 119.9(3) .
C2 C3 C4 Fe1 59.3(2) .
C8 C3 C4 Fe1 -126.1(3) .
C37 Fe1 C4 C5 -164.3(2) .
C2 Fe1 C4 C5 80.1(2) .
C3 Fe1 C4 C5 116.7(3) .
C1 Fe1 C4 C5 36.8(2) .
P1 Fe1 C4 C5 -80.36(19) .
P2 Fe1 C4 C5 103.1(4) .
C37 Fe1 C4 C3 79.01(19) .
C5 Fe1 C4 C3 -116.7(3) .
C2 Fe1 C4 C3 -36.62(19) .
C1 Fe1 C4 C3 -79.9(2) .
P1 Fe1 C4 C3 162.96(16) .
P2 Fe1 C4 C3 -13.6(5) .
C37 Fe1 C4 C9 -41.6(3) .
C5 Fe1 C4 C9 122.7(4) .
C2 Fe1 C4 C9 -157.2(3) .
C3 Fe1 C4 C9 -120.6(4) .
C1 Fe1 C4 C9 159.6(3) .
P1 Fe1 C4 C9 42.4(3) .
P2 Fe1 C4 C9 -134.2(3) .
C3 C4 C5 C1 2.5(4) .
C9 C4 C5 C1 -180.0(3) .
Fe1 C4 C5 C1 -60.1(2) .
C3 C4 C5 C10 -168.3(3) .
C9 C4 C5 C10 9.2(5) .
Fe1 C4 C5 C10 129.1(3) .
C3 C4 C5 Fe1 62.7(2) .
C9 C4 C5 Fe1 -119.8(3) .
C2 C1 C5 C4 -0.9(4) .
C6 C1 C5 C4 -170.2(3) .
Fe1 C1 C5 C4 59.2(2) .
C2 C1 C5 C10 169.7(3) .
C6 C1 C5 C10 0.4(6) .
Fe1 C1 C5 C10 -130.2(3) .
C2 C1 C5 Fe1 -60.1(2) .
C6 C1 C5 Fe1 130.6(3) .
C37 Fe1 C5 C4 20.7(3) .
C2 Fe1 C5 C4 -81.8(2) .
C3 Fe1 C5 C4 -38.9(2) .
C1 Fe1 C5 C4 -119.7(3) .
P1 Fe1 C5 C4 109.26(19) .
P2 Fe1 C5 C4 -156.73(17) .
C37 Fe1 C5 C1 140.4(2) .
C4 Fe1 C5 C1 119.7(3) .
C2 Fe1 C5 C1 37.88(19) .
C3 Fe1 C5 C1 80.9(2) .
P1 Fe1 C5 C1 -131.03(17) .
P2 Fe1 C5 C1 -37.0(3) .
C37 Fe1 C5 C10 -98.0(4) .
C4 Fe1 C5 C10 -118.7(4) .
C2 Fe1 C5 C10 159.5(4) .
C3 Fe1 C5 C10 -157.6(4) .
C1 Fe1 C5 C10 121.6(4) .
P1 Fe1 C5 C10 -9.4(4) .
P2 Fe1 C5 C10 84.6(4) .
C13 P1 C11 C12 -176.9(2) .
C19 P1 C11 C12 79.8(2) .
Fe1 P1 C11 C12 -47.9(2) .
P1 C11 C12 P2 38.1(3) .
C25 P2 C12 C11 112.5(3) .
C31 P2 C12 C11 -144.2(3) .
Fe1 P2 C12 C11 -14.3(3) .
C19 P1 C13 C14 -38.3(3) .
C11 P1 C13 C14 -141.5(3) .
Fe1 P1 C13 C14 98.3(3) .
C19 P1 C13 C18 144.8(3) .
C11 P1 C13 C18 41.6(3) .
Fe1 P1 C13 C18 -78.6(3) .
C18 C13 C14 C15 1.3(6) .
P1 C13 C14 C15 -175.7(3) .
C13 C14 C15 C16 -1.3(6) .
C14 C15 C16 C17 0.0(7) .
C15 C16 C17 C18 1.1(8) .
C16 C17 C18 C13 -1.0(7) .
C14 C13 C18 C17 -0.2(6) .
P1 C13 C18 C17 176.8(3) .
C13 P1 C19 C24 134.4(3) .
C11 P1 C19 C24 -119.0(3) .
Fe1 P1 C19 C24 -1.6(3) .
C13 P1 C19 C20 -46.8(3) .
C11 P1 C19 C20 59.8(3) .
Fe1 P1 C19 C20 177.1(2) .
C24 C19 C20 C21 -0.3(5) .
P1 C19 C20 C21 -179.0(3) .
C19 C20 C21 C22 -0.8(6) .
C20 C21 C22 C23 1.0(7) .
C21 C22 C23 C24 -0.1(7) .
C20 C19 C24 C23 1.3(6) .
P1 C19 C24 C23 -180.0(3) .
C22 C23 C24 C19 -1.1(7) .
C31 P2 C25 C30 129.5(3) .
C12 P2 C25 C30 -126.5(3) .
Fe1 P2 C25 C30 -5.6(3) .
C31 P2 C25 C26 -54.6(3) .
C12 P2 C25 C26 49.4(3) .
Fe1 P2 C25 C26 170.2(2) .
C30 C25 C26 C27 1.3(5) .
P2 C25 C26 C27 -174.7(3) .
C25 C26 C27 C28 0.1(6) .
C26 C27 C28 C29 -1.6(6) .
C27 C28 C29 C30 1.8(6) .
C28 C29 C30 C25 -0.4(5) .
C26 C25 C30 C29 -1.1(5) .
P2 C25 C30 C29 174.8(3) .
C25 P2 C31 C32 149.2(3) .
C12 P2 C31 C32 45.1(4) .
Fe1 P2 C31 C32 -77.2(3) .
C25 P2 C31 C36 -35.5(3) .
C12 P2 C31 C36 -139.6(3) .
Fe1 P2 C31 C36 98.1(3) .
C36 C31 C32 C33 0.6(6) .
P2 C31 C32 C33 176.0(3) .
C31 C32 C33 C34 -0.9(7) .
C32 C33 C34 C35 0.3(8) .
C33 C34 C35 C36 0.7(8) .
C34 C35 C36 C31 -1.0(7) .
C32 C31 C36 C35 0.4(6) .
P2 C31 C36 C35 -175.1(3) .
C4 Fe1 C37 C38 -15(2) .
C5 Fe1 C37 C38 -28(2) .
C2 Fe1 C37 C38 50(2) .
C3 Fe1 C37 C38 24(2) .
C1 Fe1 C37 C38 27(2) .
P1 Fe1 C37 C38 -124(2) .
P2 Fe1 C37 C38 150(2) .
Fe1 C37 C38 Si1 -31(4) .
C40 Si1 C38 C37 91(3) .
C39 Si1 C38 C37 -28(3) .
Si1 Si1 C38 C37 -149(2) 2_667
