#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/80/1508039.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_1508039
loop_
_publ_author_name
'Lee, Yunho'
'Mankad, Neal P.'
'Peters, Jonas C.'
_publ_section_title
;
 Triggering N(2) uptake via redox-induced expulsion of coordinated NH(3)
 and N(2) silylation at trigonal bipyramidal iron.
;
_journal_issue                   7
_journal_name_full               'Nature chemistry'
_journal_page_first              558
_journal_page_last               565
_journal_paper_doi               10.1038/nchem.660
_journal_volume                  2
_journal_year                    2010
_chemical_formula_sum            'C65 H62 F3 Fe N2 O4 P3 S Si'
_chemical_formula_weight         1201.09
_chemical_name_common            8
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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                 104.615(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8020(15)
_cell_length_b                   14.0610(13)
_cell_length_c                   25.384(2)
_cell_measurement_temperature    100(2)
_cell_volume                     5803.0(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            109184
_diffrn_reflns_theta_full        29.11
_diffrn_reflns_theta_max         29.11
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_T_max  0.9474
_exptl_absorpt_correction_T_min  0.8756
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2505
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.411
_refine_diff_density_min         -1.200
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         15568
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.163
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1169P)²+14.5483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2082
_refine_ls_wR_factor_ref         0.2389
_reflns_number_gt                10540
_reflns_number_total             15568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.660-s13.cif
_cod_data_source_block           08006
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1508039
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
Fe1 Fe 0.28285(3) 0.94996(4) 0.33962(2) 0.02872(15) Uani 1 1 d .
N1 N 0.3215(2) 0.9942(3) 0.42188(15) 0.0400(8) Uani 1 1 d .
H1A H 0.3133 1.0579 0.4240 0.060 Uiso 1 1 calc R
H1B H 0.3759 0.9808 0.4351 0.060 Uiso 1 1 calc R
H1C H 0.2919 0.9628 0.4419 0.060 Uiso 1 1 calc R
N2 N 0.1713(2) 1.0037(3) 0.32789(15) 0.0363(8) Uani 1 1 d .
P1 P 0.09902(7) 1.02456(8) 0.27501(4) 0.0345(2) Uani 1 1 d .
P2 P 0.37871(6) 1.03242(7) 0.30851(4) 0.0268(2) Uani 1 1 d .
P3 P 0.30351(5) 0.79360(7) 0.35881(4) 0.0252(2) Uani 1 1 d .
Si1 Si 0.25967(6) 0.88789(7) 0.25341(4) 0.0256(2) Uani 1 1 d .
C1 C 0.0830(2) 0.9271(3) 0.22601(16) 0.0302(8) Uani 1 1 d .
C2 C 0.1469(2) 0.8707(3) 0.21637(16) 0.0311(8) Uani 1 1 d .
C3 C 0.1254(2) 0.8012(3) 0.17612(17) 0.0352(8) Uani 1 1 d .
H3 H 0.1674 0.7614 0.1693 0.042 Uiso 1 1 calc R
C4 C 0.0448(3) 0.7877(3) 0.14555(17) 0.0384(9) Uani 1 1 d .
H4 H 0.0325 0.7392 0.1187 0.046 Uiso 1 1 calc R
C5 C -0.0172(2) 0.8452(3) 0.15455(17) 0.0374(9) Uani 1 1 d .
H5 H -0.0722 0.8375 0.1335 0.045 Uiso 1 1 calc R
C6 C 0.0019(2) 0.9136(3) 0.19429(16) 0.0346(8) Uani 1 1 d .
H6 H -0.0407 0.9529 0.2006 0.041 Uiso 1 1 calc R
C7 C 0.3607(2) 1.0340(3) 0.23433(16) 0.0295(7) Uani 1 1 d .
C8 C 0.3046(2) 0.9655(3) 0.20712(16) 0.0295(7) Uani 1 1 d .
C9 C 0.2867(3) 0.9621(3) 0.15045(17) 0.0411(10) Uani 1 1 d .
H9 H 0.2496 0.9154 0.1313 0.049 Uiso 1 1 calc R
C10 C 0.3227(3) 1.0261(4) 0.12157(19) 0.0494(12) Uani 1 1 d .
H10 H 0.3096 1.0232 0.0829 0.059 Uiso 1 1 calc R
C11 C 0.3776(3) 1.0943(4) 0.1488(2) 0.0490(11) Uani 1 1 d .
H11 H 0.4013 1.1385 0.1289 0.059 Uiso 1 1 calc R
C12 C 0.3978(3) 1.0975(3) 0.20544(18) 0.0391(9) Uani 1 1 d .
H12 H 0.4366 1.1428 0.2244 0.047 Uiso 1 1 calc R
C13 C 0.3322(2) 0.7238(3) 0.30595(15) 0.0262(7) Uani 1 1 d .
C14 C 0.3100(2) 0.7669(3) 0.25435(15) 0.0245(7) Uani 1 1 d .
C15 C 0.3260(2) 0.7161(3) 0.21029(16) 0.0288(7) Uani 1 1 d .
H15 H 0.3131 0.7439 0.1751 0.035 Uiso 1 1 calc R
C16 C 0.3602(2) 0.6260(3) 0.21782(17) 0.0330(8) Uani 1 1 d .
H16 H 0.3692 0.5919 0.1875 0.040 Uiso 1 1 calc R
C17 C 0.3815(3) 0.5852(3) 0.26924(18) 0.0362(9) Uani 1 1 d .
H17 H 0.4054 0.5235 0.2740 0.043 Uiso 1 1 calc R
C18 C 0.3682(2) 0.6337(3) 0.31354(17) 0.0320(8) Uani 1 1 d .
H18 H 0.3834 0.6061 0.3488 0.038 Uiso 1 1 calc R
C19 C 0.0028(3) 1.0421(3) 0.29450(18) 0.0367(9) Uani 1 1 d .
C20 C -0.0643(3) 1.0866(3) 0.2612(2) 0.0436(10) Uani 1 1 d .
H20 H -0.0591 1.1169 0.2288 0.052 Uiso 1 1 calc R
C21 C -0.1396(3) 1.0874(4) 0.2747(2) 0.0461(11) Uani 1 1 d .
H21 H -0.1863 1.1162 0.2510 0.055 Uiso 1 1 calc R
C22 C -0.1458(3) 1.0457(3) 0.3234(2) 0.0465(11) Uani 1 1 d .
H22 H -0.1972 1.0449 0.3326 0.056 Uiso 1 1 calc R
C23 C -0.0787(3) 1.0061(3) 0.3575(2) 0.0435(10) Uani 1 1 d .
H23 H -0.0830 0.9808 0.3914 0.052 Uiso 1 1 calc R
C24 C -0.0032(3) 1.0021(3) 0.34358(19) 0.0396(9) Uani 1 1 d .
H24 H 0.0432 0.9726 0.3672 0.048 Uiso 1 1 calc R
C25 C 0.1174(3) 1.1278(3) 0.23730(18) 0.0381(9) Uani 1 1 d .
C26 C 0.1162(3) 1.2174(3) 0.2609(2) 0.0427(10) Uani 1 1 d .
H26 H 0.0991 1.2241 0.2936 0.051 Uiso 1 1 calc R
C27 C 0.1402(3) 1.2963(3) 0.2361(2) 0.0501(12) Uani 1 1 d .
H27 H 0.1388 1.3576 0.2515 0.060 Uiso 1 1 calc R
C28 C 0.1663(3) 1.2858(4) 0.1887(3) 0.0560(14) Uani 1 1 d .
H28 H 0.1839 1.3400 0.1724 0.067 Uiso 1 1 calc R
C29 C 0.1669(3) 1.1985(4) 0.1654(2) 0.0583(15) Uani 1 1 d .
H29 H 0.1846 1.1924 0.1328 0.070 Uiso 1 1 calc R
C30 C 0.1418(3) 1.1183(4) 0.1892(2) 0.0464(11) Uani 1 1 d .
H30 H 0.1413 1.0577 0.1727 0.056 Uiso 1 1 calc R
C31 C 0.3922(2) 1.1589(3) 0.32662(15) 0.0299(8) Uani 1 1 d .
C32 C 0.3245(3) 1.2074(3) 0.33626(17) 0.0357(9) Uani 1 1 d .
H32 H 0.2752 1.1739 0.3354 0.043 Uiso 1 1 calc R
C33 C 0.3292(3) 1.3044(3) 0.3470(2) 0.0473(11) Uani 1 1 d .
H33 H 0.2832 1.3371 0.3536 0.057 Uiso 1 1 calc R
C34 C 0.4014(3) 1.3533(3) 0.34814(18) 0.0463(11) Uani 1 1 d .
H34 H 0.4046 1.4196 0.3555 0.056 Uiso 1 1 calc R
C35 C 0.4689(3) 1.3065(3) 0.33870(17) 0.0408(10) Uani 1 1 d .
H35 H 0.5180 1.3405 0.3393 0.049 Uiso 1 1 calc R
C36 C 0.4644(3) 1.2095(3) 0.32826(16) 0.0364(9) Uani 1 1 d .
H36 H 0.5109 1.1771 0.3222 0.044 Uiso 1 1 calc R
C37 C 0.4825(2) 0.9836(3) 0.33177(15) 0.0279(7) Uani 1 1 d .
C38 C 0.5316(2) 1.0036(3) 0.38384(17) 0.0343(8) Uani 1 1 d .
H38 H 0.5125 1.0474 0.4064 0.041 Uiso 1 1 calc R
C39 C 0.6078(3) 0.9604(3) 0.40307(19) 0.0421(10) Uani 1 1 d .
H39 H 0.6403 0.9744 0.4386 0.051 Uiso 1 1 calc R
C40 C 0.6361(3) 0.8968(3) 0.3702(2) 0.0445(10) Uani 1 1 d .
H40 H 0.6883 0.8673 0.3832 0.053 Uiso 1 1 calc R
C41 C 0.5885(3) 0.8762(3) 0.31827(19) 0.0377(9) Uani 1 1 d .
H41 H 0.6082 0.8329 0.2958 0.045 Uiso 1 1 calc R
C42 C 0.5120(2) 0.9188(3) 0.29911(17) 0.0313(8) Uani 1 1 d .
H42 H 0.4795 0.9040 0.2637 0.038 Uiso 1 1 calc R
C43 C 0.3858(2) 0.7745(3) 0.42030(15) 0.0294(7) Uani 1 1 d .
C44 C 0.3687(3) 0.7706(3) 0.47151(18) 0.0404(9) Uani 1 1 d .
H44 H 0.3132 0.7686 0.4739 0.049 Uiso 1 1 calc R
C45 C 0.4319(3) 0.7695(3) 0.51883(18) 0.0454(11) Uani 1 1 d .
H45 H 0.4196 0.7677 0.5533 0.054 Uiso 1 1 calc R
C46 C 0.5128(3) 0.7712(3) 0.51572(18) 0.0430(10) Uani 1 1 d .
H46 H 0.5561 0.7701 0.5481 0.052 Uiso 1 1 calc R
C47 C 0.5308(3) 0.7745(3) 0.46511(19) 0.0411(10) Uani 1 1 d .
H47 H 0.5864 0.7751 0.4629 0.049 Uiso 1 1 calc R
C48 C 0.4674(2) 0.7770(3) 0.41792(17) 0.0334(8) Uani 1 1 d .
H48 H 0.4801 0.7804 0.3835 0.040 Uiso 1 1 calc R
C49 C 0.2169(2) 0.7257(3) 0.37141(16) 0.0302(8) Uani 1 1 d .
C50 C 0.1391(2) 0.7652(3) 0.35770(18) 0.0368(9) Uani 1 1 d .
H50 H 0.1310 0.8270 0.3421 0.044 Uiso 1 1 calc R
C51 C 0.0720(3) 0.7140(4) 0.3667(2) 0.0457(11) Uani 1 1 d .
H51 H 0.0190 0.7423 0.3585 0.055 Uiso 1 1 calc R
C52 C 0.0826(3) 0.6235(4) 0.3874(2) 0.0503(12) Uani 1 1 d .
H52 H 0.0366 0.5887 0.3923 0.060 Uiso 1 1 calc R
C53 C 0.1600(3) 0.5824(4) 0.4010(2) 0.0514(12) Uani 1 1 d .
H53 H 0.1673 0.5201 0.4158 0.062 Uiso 1 1 calc R
C54 C 0.2272(3) 0.6332(3) 0.3928(2) 0.0413(10) Uani 1 1 d .
H54 H 0.2803 0.6049 0.4017 0.050 Uiso 1 1 calc R
C55 C 0.1715(5) 0.2146(7) 0.5082(3) 0.092(2) Uani 1 1 d .
C56 C 0.2306(5) 0.6493(8) 0.0521(3) 0.101(3) Uani 1 1 d U
H56A H 0.2854 0.6798 0.0632 0.121 Uiso 1 1 calc R
H56B H 0.2206 0.6135 0.0834 0.121 Uiso 1 1 calc R
C57 C 0.1640(8) 0.7225(8) 0.0320(5) 0.136(3) Uani 1 1 d U
H57A H 0.1804 0.7704 0.0081 0.164 Uiso 1 1 calc R
H57B H 0.1479 0.7549 0.0623 0.164 Uiso 1 1 calc R
C58 C 0.0955(6) 0.6559(9) -0.0001(5) 0.134(4) Uani 1 1 d U
H58A H 0.0658 0.6244 0.0242 0.161 Uiso 1 1 calc R
H58B H 0.0557 0.6902 -0.0293 0.161 Uiso 1 1 calc R
C59 C 0.1458(6) 0.5864(7) -0.0228(4) 0.107(3) Uani 1 1 d U
H59A H 0.1233 0.5215 -0.0218 0.129 Uiso 1 1 calc R
H59B H 0.1428 0.6026 -0.0612 0.129 Uiso 1 1 calc R
F1 F 0.1796(4) 0.1311(5) 0.5317(2) 0.139(2) Uani 1 1 d .
F2 F 0.0946(3) 0.2428(6) 0.5002(2) 0.152(3) Uani 1 1 d .
F3 F 0.2216(4) 0.2738(4) 0.54583(18) 0.126(2) Uani 1 1 d .
O1 O 0.1514(2) 0.1605(3) 0.40920(16) 0.0672(11) Uani 1 1 d .
O2 O 0.2883(2) 0.1828(3) 0.46419(19) 0.0728(13) Uani 1 1 d .
O3 O 0.1983(3) 0.3192(3) 0.4327(2) 0.0749(12) Uani 1 1 d .
O4 O 0.2251(3) 0.5884(4) 0.0065(2) 0.0981(16) Uani 1 1 d U
S1 S 0.20619(7) 0.21945(10) 0.44672(5) 0.0505(3) Uani 1 1 d .
C63 C 0.5227(6) 0.5074(6) 0.4606(3) 0.099(2) Uani 1 1 d DU
H63A H 0.5313 0.5475 0.4305 0.118 Uiso 1 1 calc R
H63B H 0.5290 0.4410 0.4492 0.118 Uiso 1 1 calc R
C64 C 0.4354(7) 0.5159(6) 0.4561(5) 0.161(5) Uani 1 1 d DU
H64A H 0.4250 0.5849 0.4581 0.193 Uiso 1 1 calc R
H64B H 0.4082 0.4964 0.4184 0.193 Uiso 1 1 calc R
C65 C 0.3902(9) 0.4737(9) 0.4881(5) 0.147(4) Uani 1 1 d DU
H65A H 0.3767 0.4060 0.4797 0.177 Uiso 1 1 calc R
H65B H 0.3415 0.5104 0.4916 0.177 Uiso 1 1 calc R
C60 C 0.0835(11) 0.4728(11) 0.5231(6) 0.192(8) Uani 1 1 d D
H60 H 0.1389 0.4518 0.5302 0.230 Uiso 1 1 calc R
C62 C -0.0597(12) 0.4687(11) 0.4519(7) 0.190(7) Uani 1 1 d DU
H62 H -0.0893 0.4468 0.4170 0.228 Uiso 1 1 calc R
C61 C 0.0155(12) 0.4358(12) 0.4790(6) 0.224(9) Uani 1 1 d DU
H61 H 0.0271 0.3747 0.4668 0.269 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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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'
F F 0.0171 0.0103 '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
N2 Fe1 N1 94.57(15) . .
N2 Fe1 P3 119.59(11) . .
N1 Fe1 P3 94.64(11) . .
N2 Fe1 P2 118.68(11) . .
N1 Fe1 P2 97.16(11) . .
P3 Fe1 P2 119.05(4) . .
N2 Fe1 Si1 94.33(11) . .
N1 Fe1 Si1 170.92(11) . .
P3 Fe1 Si1 79.36(4) . .
P2 Fe1 Si1 80.10(4) . .
Fe1 N1 H1A 109.5 . .
Fe1 N1 H1B 109.5 . .
H1A N1 H1B 109.5 . .
Fe1 N1 H1C 109.5 . .
H1A N1 H1C 109.5 . .
H1B N1 H1C 109.5 . .
P1 N2 Fe1 133.7(2) . .
N2 P1 C25 113.4(2) . .
N2 P1 C19 109.6(2) . .
C25 P1 C19 108.5(2) . .
N2 P1 C1 112.71(19) . .
C25 P1 C1 104.9(2) . .
C19 P1 C1 107.36(18) . .
C37 P2 C7 103.51(17) . .
C37 P2 C31 103.64(18) . .
C7 P2 C31 102.95(17) . .
C37 P2 Fe1 113.35(12) . .
C7 P2 Fe1 114.46(13) . .
C31 P2 Fe1 117.30(13) . .
C13 P3 C43 105.44(17) . .
C13 P3 C49 102.54(17) . .
C43 P3 C49 103.71(18) . .
C13 P3 Fe1 114.82(13) . .
C43 P3 Fe1 111.69(13) . .
C49 P3 Fe1 117.30(13) . .
C8 Si1 C14 106.17(16) . .
C8 Si1 C2 105.59(17) . .
C14 Si1 C2 106.07(16) . .
C8 Si1 Fe1 111.95(13) . .
C14 Si1 Fe1 111.17(12) . .
C2 Si1 Fe1 115.27(13) . .
C2 C1 C6 119.7(4) . .
C2 C1 P1 123.7(3) . .
C6 C1 P1 116.5(3) . .
C3 C2 C1 117.0(3) . .
C3 C2 Si1 119.5(3) . .
C1 C2 Si1 123.4(3) . .
C2 C3 C4 122.7(4) . .
C2 C3 H3 118.7 . .
C4 C3 H3 118.7 . .
C5 C4 C3 119.7(4) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C6 C5 C4 119.0(4) . .
C6 C5 H5 120.5 . .
C4 C5 H5 120.5 . .
C5 C6 C1 121.9(4) . .
C5 C6 H6 119.1 . .
C1 C6 H6 119.1 . .
C12 C7 C8 120.9(4) . .
C12 C7 P2 124.5(3) . .
C8 C7 P2 114.5(3) . .
C9 C8 C7 118.4(4) . .
C9 C8 Si1 127.2(3) . .
C7 C8 Si1 114.4(3) . .
C10 C9 C8 120.8(4) . .
C10 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
C11 C10 C9 120.4(4) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C10 C11 C12 119.7(4) . .
C10 C11 H11 120.1 . .
C12 C11 H11 120.1 . .
C11 C12 C7 119.7(4) . .
C11 C12 H12 120.1 . .
C7 C12 H12 120.1 . .
C18 C13 C14 121.6(3) . .
C18 C13 P3 124.9(3) . .
C14 C13 P3 113.4(3) . .
C13 C14 C15 117.6(3) . .
C13 C14 Si1 114.2(3) . .
C15 C14 Si1 128.2(3) . .
C16 C15 C14 120.6(4) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C15 C16 C17 120.6(4) . .
C15 C16 H16 119.7 . .
C17 C16 H16 119.7 . .
C18 C17 C16 120.3(4) . .
C18 C17 H17 119.8 . .
C16 C17 H17 119.8 . .
C17 C18 C13 119.3(4) . .
C17 C18 H18 120.3 . .
C13 C18 H18 120.3 . .
C20 C19 C24 120.0(4) . .
C20 C19 P1 122.6(3) . .
C24 C19 P1 117.2(3) . .
C19 C20 C21 120.5(4) . .
C19 C20 H20 119.8 . .
C21 C20 H20 119.8 . .
C20 C21 C22 119.3(4) . .
C20 C21 H21 120.3 . .
C22 C21 H21 120.3 . .
C23 C22 C21 120.2(4) . .
C23 C22 H22 119.9 . .
C21 C22 H22 119.9 . .
C22 C23 C24 120.9(5) . .
C22 C23 H23 119.5 . .
C24 C23 H23 119.5 . .
C19 C24 C23 118.9(4) . .
C19 C24 H24 120.5 . .
C23 C24 H24 120.5 . .
C30 C25 C26 120.1(4) . .
C30 C25 P1 121.1(4) . .
C26 C25 P1 118.3(3) . .
C27 C26 C25 119.4(5) . .
C27 C26 H26 120.3 . .
C25 C26 H26 120.3 . .
C26 C27 C28 120.0(5) . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
C29 C28 C27 120.7(5) . .
C29 C28 H28 119.6 . .
C27 C28 H28 119.6 . .
C28 C29 C30 120.2(5) . .
C28 C29 H29 119.9 . .
C30 C29 H29 119.9 . .
C25 C30 C29 119.5(5) . .
C25 C30 H30 120.2 . .
C29 C30 H30 120.2 . .
C36 C31 C32 118.9(4) . .
C36 C31 P2 123.5(3) . .
C32 C31 P2 117.5(3) . .
C33 C32 C31 120.4(4) . .
C33 C32 H32 119.8 . .
C31 C32 H32 119.8 . .
C32 C33 C34 119.6(4) . .
C32 C33 H33 120.2 . .
C34 C33 H33 120.2 . .
C35 C34 C33 120.8(4) . .
C35 C34 H34 119.6 . .
C33 C34 H34 119.6 . .
C34 C35 C36 119.6(4) . .
C34 C35 H35 120.2 . .
C36 C35 H35 120.2 . .
C35 C36 C31 120.7(4) . .
C35 C36 H36 119.6 . .
C31 C36 H36 119.6 . .
C38 C37 C42 118.5(4) . .
C38 C37 P2 121.1(3) . .
C42 C37 P2 120.2(3) . .
C39 C38 C37 121.0(4) . .
C39 C38 H38 119.5 . .
C37 C38 H38 119.5 . .
C40 C39 C38 119.8(4) . .
C40 C39 H39 120.1 . .
C38 C39 H39 120.1 . .
C39 C40 C41 120.1(4) . .
C39 C40 H40 119.9 . .
C41 C40 H40 119.9 . .
C42 C41 C40 120.2(4) . .
C42 C41 H41 119.9 . .
C40 C41 H41 119.9 . .
C41 C42 C37 120.4(4) . .
C41 C42 H42 119.8 . .
C37 C42 H42 119.8 . .
C48 C43 C44 118.5(4) . .
C48 C43 P3 120.2(3) . .
C44 C43 P3 120.7(3) . .
C45 C44 C43 120.8(4) . .
C45 C44 H44 119.6 . .
C43 C44 H44 119.6 . .
C46 C45 C44 120.0(4) . .
C46 C45 H45 120.0 . .
C44 C45 H45 120.0 . .
C45 C46 C47 119.9(4) . .
C45 C46 H46 120.0 . .
C47 C46 H46 120.0 . .
C48 C47 C46 120.0(4) . .
C48 C47 H47 120.0 . .
C46 C47 H47 120.0 . .
C47 C48 C43 120.9(4) . .
C47 C48 H48 119.6 . .
C43 C48 H48 119.6 . .
C50 C49 C54 119.1(4) . .
C50 C49 P3 119.2(3) . .
C54 C49 P3 121.6(3) . .
C49 C50 C51 120.0(4) . .
C49 C50 H50 120.0 . .
C51 C50 H50 120.0 . .
C52 C51 C50 120.4(4) . .
C52 C51 H51 119.8 . .
C50 C51 H51 119.8 . .
C51 C52 C53 120.4(4) . .
C51 C52 H52 119.8 . .
C53 C52 H52 119.8 . .
C52 C53 C54 119.6(5) . .
C52 C53 H53 120.2 . .
C54 C53 H53 120.2 . .
C53 C54 C49 120.4(4) . .
C53 C54 H54 119.8 . .
C49 C54 H54 119.8 . .
F1 C55 F2 109.0(9) . .
F1 C55 F3 104.4(7) . .
F2 C55 F3 109.1(7) . .
F1 C55 S1 114.3(6) . .
F2 C55 S1 112.0(6) . .
F3 C55 S1 107.6(6) . .
O4 C56 C57 104.2(7) . .
O4 C56 H56A 110.9 . .
C57 C56 H56A 110.9 . .
O4 C56 H56B 110.9 . .
C57 C56 H56B 110.9 . .
H56A C56 H56B 108.9 . .
C56 C57 C58 98.8(9) . .
C56 C57 H57A 112.0 . .
C58 C57 H57A 112.0 . .
C56 C57 H57B 112.0 . .
C58 C57 H57B 112.0 . .
H57A C57 H57B 109.7 . .
C59 C58 C57 100.3(8) . .
C59 C58 H58A 111.7 . .
C57 C58 H58A 111.7 . .
C59 C58 H58B 111.7 . .
C57 C58 H58B 111.7 . .
H58A C58 H58B 109.5 . .
O4 C59 C58 110.4(9) . .
O4 C59 H59A 109.6 . .
C58 C59 H59A 109.6 . .
O4 C59 H59B 109.6 . .
C58 C59 H59B 109.6 . .
H59A C59 H59B 108.1 . .
C59 O4 C56 108.2(7) . .
O1 S1 O2 114.2(2) . .
O1 S1 O3 113.5(3) . .
O2 S1 O3 116.5(3) . .
O1 S1 C55 105.2(4) . .
O2 S1 C55 102.4(4) . .
O3 S1 C55 102.8(4) . .
C64 C63 C65 134.4(9) . 3_666
C64 C63 H63A 103.6 . .
C65 C63 H63A 103.6 3_666 .
C64 C63 H63B 103.6 . .
C65 C63 H63B 103.6 3_666 .
H63A C63 H63B 105.3 . .
C65 C64 C63 128.1(13) . .
C65 C64 H64A 105.3 . .
C63 C64 H64A 105.3 . .
C65 C64 H64B 105.3 . .
C63 C64 H64B 105.3 . .
H64A C64 H64B 106.0 . .
C64 C65 C63 83.7(10) . 3_666
C64 C65 H65A 114.7 . .
C63 C65 H65A 114.7 3_666 .
C64 C65 H65B 114.7 . .
C63 C65 H65B 114.7 3_666 .
H65A C65 H65B 111.8 . .
C62 C60 C61 110.7(17) 3_566 .
C62 C60 H60 124.5 3_566 .
C61 C60 H60 124.8 . .
C60 C62 C61 111.4(17) 3_566 .
C60 C62 H62 124.4 3_566 .
C61 C62 H62 124.2 . .
C62 C61 C60 135.0(17) . .
C62 C61 H61 112.5 . .
C60 C61 H61 112.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 1.973(3) .
Fe1 N1 2.117(4) .
Fe1 P3 2.2597(11) .
Fe1 P2 2.2814(11) .
Fe1 Si1 2.2961(12) .
N1 H1A 0.9100 .
N1 H1B 0.9100 .
N1 H1C 0.9100 .
N2 P1 1.594(4) .
P1 C25 1.808(4) .
P1 C19 1.823(4) .
P1 C1 1.825(4) .
P2 C37 1.828(4) .
P2 C7 1.830(4) .
P2 C31 1.837(4) .
P3 C13 1.823(4) .
P3 C43 1.825(4) .
P3 C49 1.835(4) .
Si1 C8 1.894(4) .
Si1 C14 1.898(4) .
Si1 C2 1.906(4) .
C1 C2 1.405(5) .
C1 C6 1.409(5) .
C2 C3 1.394(6) .
C3 C4 1.393(6) .
C3 H3 0.9500 .
C4 C5 1.383(6) .
C4 H4 0.9500 .
C5 C6 1.371(6) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C12 1.398(5) .
C7 C8 1.401(5) .
C8 C9 1.394(6) .
C9 C10 1.392(6) .
C9 H9 0.9500 .
C10 C11 1.388(7) .
C10 H10 0.9500 .
C11 C12 1.391(6) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C18 1.396(5) .
C13 C14 1.405(5) .
C14 C15 1.408(5) .
C15 C16 1.384(5) .
C15 H15 0.9500 .
C16 C17 1.388(6) .
C16 H16 0.9500 .
C17 C18 1.381(6) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.376(6) .
C19 C24 1.394(6) .
C20 C21 1.393(6) .
C20 H20 0.9500 .
C21 C22 1.396(7) .
C21 H21 0.9500 .
C22 C23 1.356(7) .
C22 H22 0.9500 .
C23 C24 1.403(6) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C30 1.388(6) .
C25 C26 1.397(7) .
C26 C27 1.384(6) .
C26 H26 0.9500 .
C27 C28 1.387(8) .
C27 H27 0.9500 .
C28 C29 1.364(8) .
C28 H28 0.9500 .
C29 C30 1.395(7) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C36 1.397(6) .
C31 C32 1.399(5) .
C32 C33 1.389(6) .
C32 H32 0.9500 .
C33 C34 1.389(7) .
C33 H33 0.9500 .
C34 C35 1.382(7) .
C34 H34 0.9500 .
C35 C36 1.388(6) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.399(6) .
C37 C42 1.404(5) .
C38 C39 1.390(6) .
C38 H38 0.9500 .
C39 C40 1.386(7) .
C39 H39 0.9500 .
C40 C41 1.390(7) .
C40 H40 0.9500 .
C41 C42 1.389(6) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C48 1.389(5) .
C43 C44 1.401(6) .
C44 C45 1.389(6) .
C44 H44 0.9500 .
C45 C46 1.381(7) .
C45 H45 0.9500 .
C46 C47 1.393(7) .
C46 H46 0.9500 .
C47 C48 1.388(6) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C50 1.382(6) .
C49 C54 1.402(6) .
C50 C51 1.404(6) .
C50 H50 0.9500 .
C51 C52 1.371(7) .
C51 H51 0.9500 .
C52 C53 1.384(7) .
C52 H52 0.9500 .
C53 C54 1.396(6) .
C53 H53 0.9500 .
C54 H54 0.9500 .
C55 F1 1.309(10) .
C55 F2 1.318(9) .
C55 F3 1.383(10) .
C55 S1 1.799(8) .
C56 O4 1.424(10) .
C56 C57 1.511(13) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 C58 1.547(16) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C59 1.499(14) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 O4 1.352(10) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
O1 S1 1.414(4) .
O2 S1 1.434(4) .
O3 S1 1.445(5) .
C63 C64 1.449(11) .
C63 C65 1.715(16) 3_666
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C65 1.377(11) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C63 1.715(16) 3_666
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C60 C62 1.169(18) 3_566
C60 C61 1.477(15) .
C60 H60 0.9500 .
C62 C60 1.169(18) 3_566
C62 C61 1.359(16) .
C62 H62 0.9500 .
C61 H61 0.9500 .
