#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/10/7031065.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_7031065
loop_
_publ_author_name
'Lin, Ya-Fan'
'Nakajima, Yumiko'
'Ozawa, Fumiyuki'
_publ_section_title
;
 Reduction of an Fe(i) mesityl complex induced by π-acid ligands.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9032
_journal_page_last               9037
_journal_paper_doi               10.1039/c4dt00170b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C56 H76 Fe N3 O0.5 P2 Si2'
_chemical_formula_weight         973.17
_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                112.44(2)
_cell_angle_beta                 103.21(3)
_cell_angle_gamma                92.15(4)
_cell_formula_units_Z            2
_cell_length_a                   10.497(7)
_cell_length_b                   15.346(10)
_cell_length_c                   19.860(14)
_cell_measurement_temperature    173(2)
_cell_volume                     2851(3)
_computing_cell_refinement       'Rigaku AFC10/Saturn 70 CCD'
_computing_data_collection       'Rigaku AFC10/Saturn 70 CCD'
_computing_data_reduction        'Rigaku AFC10/Saturn 70 CCD'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'ORTEP3 for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  ' CCD area detector '
_diffrn_measurement_method       ' phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_sigmaI/netI    0.1265
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22573
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_T_max  0.9881
_exptl_absorpt_correction_T_min  0.8283
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1042
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.350
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.373
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         12429
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.373
_refine_ls_R_factor_all          0.1788
_refine_ls_R_factor_gt           0.1236
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2779
_refine_ls_wR_factor_ref         0.3221
_reflns_number_gt                7169
_reflns_number_total             12429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00170b2.cif
_cod_data_source_block           yfl10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031064--7031065.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C56 H76 Fe N3 O0.50 P2 Si2'
_cod_database_code               7031065
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.38874(8) 0.47066(6) 0.75141(5) 0.0365(3) Uani 1 1 d . . .
P1 P 0.30484(15) 0.33335(10) 0.66306(9) 0.0358(4) Uani 1 1 d . . .
P2 P 0.35364(15) 0.59786(11) 0.83496(9) 0.0388(4) Uani 1 1 d . . .
N1 N 0.3152(4) 0.4135(3) 0.8130(3) 0.0352(11) Uani 1 1 d . . .
C1 C 0.4267(6) 0.5296(4) 0.6950(3) 0.0397(13) Uani 1 1 d . . .
C2 C 0.5668(6) 0.4698(4) 0.7842(3) 0.0415(14) Uani 1 1 d . . .
C3 C 0.2673(5) 0.2603(4) 0.7048(3) 0.0344(12) Uani 1 1 d . . .
C4 C 0.3298(6) 0.5734(4) 0.9095(3) 0.0402(14) Uani 1 1 d . . .
N2 N 0.4598(6) 0.5725(4) 0.6610(3) 0.0557(15) Uani 1 1 d . . .
Si1 Si 0.55371(19) 0.66270(14) 0.65191(12) 0.0531(5) Uani 1 1 d . . .
C5 C 0.6413(8) 0.6059(6) 0.5777(5) 0.074(2) Uani 1 1 d . . .
H5 H 0.6951 0.5610 0.5910 0.111 Uiso 1 1 calc R . .
H5A H 0.6985 0.6550 0.5742 0.111 Uiso 1 1 calc R . .
H5B H 0.5763 0.5716 0.5290 0.111 Uiso 1 1 calc R . .
C6 C 0.4401(8) 0.7417(5) 0.6293(5) 0.070(2) Uani 1 1 d . . .
H6 H 0.3755 0.7059 0.5807 0.105 Uiso 1 1 calc R . .
H6A H 0.4902 0.7946 0.6263 0.105 Uiso 1 1 calc R . .
H6B H 0.3938 0.7668 0.6689 0.105 Uiso 1 1 calc R . .
C7 C 0.6709(8) 0.7273(6) 0.7475(4) 0.079(3) Uani 1 1 d . . .
H7 H 0.6215 0.7608 0.7838 0.118 Uiso 1 1 calc R . .
H7A H 0.7351 0.7735 0.7452 0.118 Uiso 1 1 calc R . .
H7B H 0.7176 0.6816 0.7636 0.118 Uiso 1 1 calc R . .
N3 N 0.6821(5) 0.4734(4) 0.8020(3) 0.0533(14) Uani 1 1 d . . .
Si2 Si 0.85589(18) 0.47365(16) 0.81674(13) 0.0590(6) Uani 1 1 d . . .
C8 C 0.9090(9) 0.5302(7) 0.7571(5) 0.086(3) Uani 1 1 d . . .
H8 H 0.8533 0.4992 0.7051 0.129 Uiso 1 1 calc R . .
H8A H 1.0015 0.5229 0.7575 0.129 Uiso 1 1 calc R . .
H8B H 0.8999 0.5981 0.7774 0.129 Uiso 1 1 calc R . .
C9 C 0.8895(8) 0.3486(6) 0.7843(6) 0.085(3) Uani 1 1 d . . .
H9 H 0.8670 0.3202 0.8175 0.128 Uiso 1 1 calc R . .
H9A H 0.9834 0.3470 0.7859 0.128 Uiso 1 1 calc R . .
H9B H 0.8359 0.3124 0.7325 0.128 Uiso 1 1 calc R . .
C10 C 0.9302(8) 0.5480(9) 0.9190(5) 0.117(4) Uani 1 1 d . . .
H10 H 0.8904 0.6069 0.9339 0.176 Uiso 1 1 calc R . .
H10A H 1.0257 0.5634 0.9281 0.176 Uiso 1 1 calc R . .
H10B H 0.9135 0.5126 0.9488 0.176 Uiso 1 1 calc R . .
C11 C 0.2719(6) 0.3142(4) 0.7842(3) 0.0379(13) Uani 1 1 d . . .
C12 C 0.2207(5) 0.2757(4) 0.8280(3) 0.0399(14) Uani 1 1 d . . .
H12 H 0.1890 0.2096 0.8076 0.048 Uiso 1 1 calc R . .
C13 C 0.2159(6) 0.3329(4) 0.9007(3) 0.0432(14) Uani 1 1 d . . .
H13 H 0.1873 0.3056 0.9313 0.052 Uiso 1 1 calc R . .
C14 C 0.2532(6) 0.4298(4) 0.9281(3) 0.0435(14) Uani 1 1 d . . .
H14 H 0.2473 0.4694 0.9772 0.052 Uiso 1 1 calc R . .
C15 C 0.2998(5) 0.4712(4) 0.8844(3) 0.0342(12) Uani 1 1 d . . .
C16 C 0.2810(6) 0.2642(4) 0.5602(3) 0.0387(13) Uani 1 1 d . . .
C17 C 0.3745(5) 0.2037(4) 0.5312(3) 0.0357(13) Uani 1 1 d . . .
C18 C 0.3359(6) 0.1343(4) 0.4572(3) 0.0421(14) Uani 1 1 d . . .
H18 H 0.3969 0.0930 0.4392 0.051 Uiso 1 1 calc R . .
C19 C 0.2124(6) 0.1235(4) 0.4094(3) 0.0381(13) Uani 1 1 d . . .
C20 C 0.1286(6) 0.1883(4) 0.4344(3) 0.0386(13) Uani 1 1 d . . .
H20 H 0.0466 0.1846 0.4003 0.046 Uiso 1 1 calc R . .
C21 C 0.1587(6) 0.2601(4) 0.5083(3) 0.0387(13) Uani 1 1 d . . .
C22 C 0.5249(6) 0.2169(4) 0.5760(3) 0.0422(14) Uani 1 1 d . . .
C23 C 0.5477(6) 0.1979(5) 0.6491(3) 0.0459(15) Uani 1 1 d . . .
H23 H 0.6407 0.1911 0.6658 0.069 Uiso 1 1 calc R . .
H23A H 0.4919 0.1392 0.6388 0.069 Uiso 1 1 calc R . .
H23B H 0.5248 0.2514 0.6888 0.069 Uiso 1 1 calc R . .
C24 C 0.5860(6) 0.3215(4) 0.5965(4) 0.0475(16) Uani 1 1 d . . .
H24 H 0.6804 0.3309 0.6217 0.071 Uiso 1 1 calc R . .
H24A H 0.5412 0.3662 0.6303 0.071 Uiso 1 1 calc R . .
H24B H 0.5746 0.3328 0.5502 0.071 Uiso 1 1 calc R . .
C25 C 0.6070(6) 0.1521(5) 0.5283(4) 0.0481(16) Uani 1 1 d . . .
H25 H 0.5989 0.1627 0.4820 0.072 Uiso 1 1 calc R . .
H25A H 0.5747 0.0854 0.5153 0.072 Uiso 1 1 calc R . .
H25B H 0.6999 0.1667 0.5572 0.072 Uiso 1 1 calc R . .
C26 C 0.1693(6) 0.0401(4) 0.3289(4) 0.0458(15) Uani 1 1 d . . .
C27 C 0.2814(8) 0.0294(5) 0.2883(4) 0.065(2) Uani 1 1 d . . .
H27 H 0.2494 -0.0190 0.2366 0.097 Uiso 1 1 calc R . .
H27A H 0.3572 0.0099 0.3157 0.097 Uiso 1 1 calc R . .
H27B H 0.3085 0.0904 0.2871 0.097 Uiso 1 1 calc R . .
C28 C 0.0428(8) 0.0529(6) 0.2774(4) 0.071(2) Uani 1 1 d . . .
H28 H 0.0573 0.1131 0.2720 0.107 Uiso 1 1 calc R . .
H28A H -0.0312 0.0537 0.3000 0.107 Uiso 1 1 calc R . .
H28B H 0.0223 0.0000 0.2276 0.107 Uiso 1 1 calc R . .
C29 C 0.1408(7) -0.0527(5) 0.3385(4) 0.061(2) Uani 1 1 d . . .
H29 H 0.1168 -0.1061 0.2889 0.092 Uiso 1 1 calc R . .
H29A H 0.0677 -0.0484 0.3622 0.092 Uiso 1 1 calc R . .
H29B H 0.2198 -0.0628 0.3705 0.092 Uiso 1 1 calc R . .
C30 C 0.0558(5) 0.3306(4) 0.5292(4) 0.0401(14) Uani 1 1 d . . .
C31 C 0.1207(6) 0.4360(4) 0.5648(4) 0.0511(17) Uani 1 1 d . . .
H31 H 0.1813 0.4498 0.6143 0.077 Uiso 1 1 calc R . .
H31A H 0.0519 0.4777 0.5709 0.077 Uiso 1 1 calc R . .
H31B H 0.1699 0.4472 0.5318 0.077 Uiso 1 1 calc R . .
C32 C -0.0219(6) 0.3088(5) 0.5803(4) 0.0535(17) Uani 1 1 d . . .
H32 H -0.0613 0.2418 0.5565 0.080 Uiso 1 1 calc R . .
H32A H -0.0919 0.3493 0.5871 0.080 Uiso 1 1 calc R . .
H32B H 0.0386 0.3216 0.6296 0.080 Uiso 1 1 calc R . .
C33 C -0.0516(6) 0.3218(4) 0.4570(4) 0.0527(17) Uani 1 1 d . . .
H33 H -0.0088 0.3347 0.4222 0.079 Uiso 1 1 calc R . .
H33A H -0.1129 0.3679 0.4715 0.079 Uiso 1 1 calc R . .
H33B H -0.1005 0.2572 0.4322 0.079 Uiso 1 1 calc R . .
C34 C 0.3970(6) 0.7247(4) 0.8581(3) 0.0424(14) Uani 1 1 d . . .
C35 C 0.5193(6) 0.7785(5) 0.9121(4) 0.0523(17) Uani 1 1 d . . .
C36 C 0.5469(9) 0.8727(5) 0.9224(4) 0.070(2) Uani 1 1 d . . .
H36 H 0.6227 0.9104 0.9610 0.084 Uiso 1 1 calc R . .
C37 C 0.4711(9) 0.9152(5) 0.8801(4) 0.071(2) Uani 1 1 d . . .
C38 C 0.3509(8) 0.8617(5) 0.8289(4) 0.0570(18) Uani 1 1 d . . .
H38 H 0.2920 0.8912 0.8032 0.068 Uiso 1 1 calc R . .
C39 C 0.3165(7) 0.7666(4) 0.8153(4) 0.0497(16) Uani 1 1 d . . .
C40 C 0.6109(8) 0.7364(6) 0.9586(5) 0.073(2) Uani 1 1 d . . .
H40 H 0.6981 0.7752 0.9799 0.110 Uiso 1 1 calc R . .
H40A H 0.6194 0.6713 0.9264 0.110 Uiso 1 1 calc R . .
H40B H 0.5746 0.7355 0.9997 0.110 Uiso 1 1 calc R . .
C41 C 0.5079(11) 1.0167(5) 0.8899(5) 0.094(3) Uani 1 1 d . . .
H41 H 0.5555 1.0165 0.8528 0.141 Uiso 1 1 calc R . .
H41A H 0.5645 1.0532 0.9410 0.141 Uiso 1 1 calc R . .
H41B H 0.4275 1.0461 0.8824 0.141 Uiso 1 1 calc R . .
C42 C 0.1862(8) 0.7129(5) 0.7561(4) 0.069(2) Uani 1 1 d . . .
H42 H 0.2055 0.6623 0.7131 0.103 Uiso 1 1 calc R . .
H42A H 0.1384 0.7574 0.7389 0.103 Uiso 1 1 calc R . .
H42B H 0.1317 0.6850 0.7788 0.103 Uiso 1 1 calc R . .
C43 C 0.2496(5) 0.1534(4) 0.6732(3) 0.0355(12) Uani 1 1 d . . .
C44 C 0.3196(6) 0.1038(4) 0.7138(4) 0.0439(14) Uani 1 1 d . . .
H44 H 0.3758 0.1390 0.7629 0.053 Uiso 1 1 calc R . .
C45 C 0.3084(6) 0.0058(4) 0.6838(4) 0.0458(15) Uani 1 1 d . . .
H45 H 0.3528 -0.0257 0.7133 0.055 Uiso 1 1 calc R . .
C46 C 0.2320(6) -0.0474(5) 0.6101(4) 0.0518(17) Uani 1 1 d . . .
H46 H 0.2283 -0.1147 0.5884 0.062 Uiso 1 1 calc R . .
C47 C 0.1618(6) -0.0012(5) 0.5691(4) 0.0480(16) Uani 1 1 d . . .
H47 H 0.1077 -0.0377 0.5196 0.058 Uiso 1 1 calc R . .
C48 C 0.1686(5) 0.0979(4) 0.5988(3) 0.0389(13) Uani 1 1 d . . .
H48 H 0.1196 0.1283 0.5697 0.047 Uiso 1 1 calc R . .
C49 C 0.3258(6) 0.6434(4) 0.9853(3) 0.0400(14) Uiso 1 1 d . . .
C50 C 0.3997(6) 0.6349(4) 1.0519(4) 0.0476(16) Uani 1 1 d . . .
H50 H 0.4509 0.5843 1.0475 0.057 Uiso 1 1 calc R . .
C51 C 0.3975(7) 0.7007(5) 1.1237(4) 0.0532(17) Uani 1 1 d . . .
H51 H 0.4461 0.6935 1.1675 0.064 Uiso 1 1 calc R . .
C52 C 0.3253(7) 0.7757(5) 1.1313(4) 0.0581(19) Uani 1 1 d . . .
H52 H 0.3263 0.8213 1.1799 0.070 Uiso 1 1 calc R . .
C53 C 0.2521(7) 0.7837(5) 1.0675(4) 0.0595(19) Uani 1 1 d . . .
H53 H 0.2004 0.8343 1.0729 0.071 Uiso 1 1 calc R . .
C54 C 0.2515(7) 0.7186(5) 0.9937(4) 0.0523(17) Uani 1 1 d . . .
H54 H 0.2009 0.7262 0.9506 0.063 Uiso 1 1 calc R . .
O1 O 1.0000 1.0000 1.0000 0.269(10) Uiso 1 2 d SD . .
C55 C 1.0013(19) 0.8626(13) 0.9076(10) 0.195(7) Uiso 0.50 1 d PD A 1
H55A H 0.9414 0.8047 0.8719 0.293 Uiso 0.50 1 calc PR A 1
H55B H 1.0818 0.8452 0.9327 0.293 Uiso 0.50 1 calc PR A 1
H55C H 1.0243 0.8996 0.8803 0.293 Uiso 0.50 1 calc PR A 1
C56 C 0.935(6) 0.920(4) 0.965(3) 0.34(3) Uiso 0.50 1 d PD A 1
H55 H 0.8447 0.9254 0.9396 0.412 Uiso 0.50 1 calc PR A 1
H56 H 0.9294 0.8894 0.9997 0.412 Uiso 0.50 1 calc PR A 1
C58 C 1.0013(19) 0.8626(13) 0.9076(10) 0.195(7) Uiso 0.50 1 d P A 2
H58A H 1.0531 0.8224 0.8758 0.293 Uiso 0.50 1 calc PR A 2
H58B H 0.9205 0.8705 0.8755 0.293 Uiso 0.50 1 calc PR A 2
H58C H 0.9779 0.8324 0.9394 0.293 Uiso 0.50 1 calc PR A 2
C57 C 1.074(5) 0.949(4) 0.952(3) 0.30(3) Uiso 0.50 1 d PD A 2
H57 H 1.0920 0.9832 0.9209 0.363 Uiso 0.50 1 calc PR A 2
H58 H 1.1596 0.9422 0.9818 0.363 Uiso 0.50 1 calc PR A 2
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'
O O 0.0106 0.0060 '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 C2 87.8(3) . .
C1 Fe1 N1 169.8(2) . .
C2 Fe1 N1 101.8(2) . .
C1 Fe1 P2 93.6(2) . .
C2 Fe1 P2 103.3(2) . .
N1 Fe1 P2 80.83(15) . .
C1 Fe1 P1 98.8(2) . .
C2 Fe1 P1 108.0(2) . .
N1 Fe1 P1 81.71(15) . .
P2 Fe1 P1 146.65(8) . .
C3 P1 C16 110.4(3) . .
C3 P1 Fe1 107.6(2) . .
C16 P1 Fe1 141.34(19) . .
C4 P2 C34 114.2(3) . .
C4 P2 Fe1 108.7(2) . .
C34 P2 Fe1 133.2(2) . .
C15 N1 C11 117.9(5) . .
C15 N1 Fe1 121.0(4) . .
C11 N1 Fe1 121.0(4) . .
N2 C1 Fe1 175.5(6) . .
N3 C2 Fe1 174.8(6) . .
C11 C3 C43 119.7(5) . .
C11 C3 P1 111.6(4) . .
C43 C3 P1 128.2(4) . .
C15 C4 C49 123.8(5) . .
C15 C4 P2 108.7(4) . .
C49 C4 P2 127.2(5) . .
C1 N2 Si1 154.4(5) . .
N2 Si1 C6 107.5(3) . .
N2 Si1 C5 108.4(3) . .
C6 Si1 C5 113.2(4) . .
N2 Si1 C7 104.6(3) . .
C6 Si1 C7 110.3(4) . .
C5 Si1 C7 112.2(4) . .
Si1 C5 H5 109.5 . .
Si1 C5 H5A 109.5 . .
H5 C5 H5A 109.5 . .
Si1 C5 H5B 109.5 . .
H5 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
Si1 C6 H6 109.5 . .
Si1 C6 H6A 109.5 . .
H6 C6 H6A 109.5 . .
Si1 C6 H6B 109.5 . .
H6 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
Si1 C7 H7 109.5 . .
Si1 C7 H7A 109.5 . .
H7 C7 H7A 109.5 . .
Si1 C7 H7B 109.5 . .
H7 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 N3 Si2 172.7(6) . .
N3 Si2 C9 108.4(3) . .
N3 Si2 C10 106.0(4) . .
C9 Si2 C10 115.0(5) . .
N3 Si2 C8 107.0(4) . .
C9 Si2 C8 109.4(4) . .
C10 Si2 C8 110.7(5) . .
Si2 C8 H8 109.5 . .
Si2 C8 H8A 109.5 . .
H8 C8 H8A 109.5 . .
Si2 C8 H8B 109.5 . .
H8 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
Si2 C9 H9 109.5 . .
Si2 C9 H9A 109.5 . .
H9 C9 H9A 109.5 . .
Si2 C9 H9B 109.5 . .
H9 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
Si2 C10 H10 109.5 . .
Si2 C10 H10A 109.5 . .
H10 C10 H10A 109.5 . .
Si2 C10 H10B 109.5 . .
H10 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C12 C11 N1 120.2(5) . .
C12 C11 C3 123.6(5) . .
N1 C11 C3 115.7(5) . .
C13 C12 C11 120.8(5) . .
C13 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C14 C13 C12 119.3(6) . .
C14 C13 H13 120.3 . .
C12 C13 H13 120.3 . .
C13 C14 C15 121.1(6) . .
C13 C14 H14 119.4 . .
C15 C14 H14 119.4 . .
N1 C15 C14 120.4(5) . .
N1 C15 C4 117.5(5) . .
C14 C15 C4 122.1(5) . .
C21 C16 C17 117.9(5) . .
C21 C16 P1 119.7(4) . .
C17 C16 P1 121.9(4) . .
C18 C17 C16 119.2(5) . .
C18 C17 C22 117.0(5) . .
C16 C17 C22 123.5(5) . .
C19 C18 C17 122.6(5) . .
C19 C18 H18 118.7 . .
C17 C18 H18 118.7 . .
C20 C19 C18 118.0(5) . .
C20 C19 C26 121.0(5) . .
C18 C19 C26 121.0(5) . .
C19 C20 C21 123.1(6) . .
C19 C20 H20 118.4 . .
C21 C20 H20 118.4 . .
C20 C21 C16 118.4(5) . .
C20 C21 C30 118.1(5) . .
C16 C21 C30 123.6(5) . .
C25 C22 C23 105.8(5) . .
C25 C22 C24 106.1(5) . .
C23 C22 C24 109.4(5) . .
C25 C22 C17 112.9(5) . .
C23 C22 C17 114.9(5) . .
C24 C22 C17 107.4(5) . .
C22 C23 H23 109.5 . .
C22 C23 H23A 109.5 . .
H23 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C24 H24 109.5 . .
C22 C24 H24A 109.5 . .
H24 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C25 H25 109.5 . .
C22 C25 H25A 109.5 . .
H25 C25 H25A 109.5 . .
C22 C25 H25B 109.5 . .
H25 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C29 C26 C28 107.9(6) . .
C29 C26 C27 108.2(5) . .
C28 C26 C27 108.4(6) . .
C29 C26 C19 108.2(5) . .
C28 C26 C19 113.1(5) . .
C27 C26 C19 111.0(5) . .
C26 C27 H27 109.5 . .
C26 C27 H27A 109.5 . .
H27 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C28 H28 109.5 . .
C26 C28 H28A 109.5 . .
H28 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C29 H29 109.5 . .
C26 C29 H29A 109.5 . .
H29 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
H29 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C31 C30 C32 111.4(5) . .
C31 C30 C33 104.3(5) . .
C32 C30 C33 105.3(5) . .
C31 C30 C21 111.9(5) . .
C32 C30 C21 112.2(5) . .
C33 C30 C21 111.1(5) . .
C30 C31 H31 109.5 . .
C30 C31 H31A 109.5 . .
H31 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C32 H32 109.5 . .
C30 C32 H32A 109.5 . .
H32 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C33 H33 109.5 . .
C30 C33 H33A 109.5 . .
H33 C33 H33A 109.5 . .
C30 C33 H33B 109.5 . .
H33 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C39 C34 C35 119.8(6) . .
C39 C34 P2 118.2(5) . .
C35 C34 P2 121.5(5) . .
C36 C35 C34 117.1(7) . .
C36 C35 C40 120.8(6) . .
C34 C35 C40 122.0(6) . .
C37 C36 C35 124.2(7) . .
C37 C36 H36 117.9 . .
C35 C36 H36 117.9 . .
C36 C37 C38 117.1(7) . .
C36 C37 C41 122.9(8) . .
C38 C37 C41 119.9(8) . .
C39 C38 C37 121.7(7) . .
C39 C38 H38 119.2 . .
C37 C38 H38 119.2 . .
C38 C39 C34 119.6(6) . .
C38 C39 C42 117.9(6) . .
C34 C39 C42 122.4(6) . .
C35 C40 H40 109.5 . .
C35 C40 H40A 109.5 . .
H40 C40 H40A 109.5 . .
C35 C40 H40B 109.5 . .
H40 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C41 H41 109.5 . .
C37 C41 H41A 109.5 . .
H41 C41 H41A 109.5 . .
C37 C41 H41B 109.5 . .
H41 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C39 C42 H42 109.5 . .
C39 C42 H42A 109.5 . .
H42 C42 H42A 109.5 . .
C39 C42 H42B 109.5 . .
H42 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C44 C43 C48 117.4(5) . .
C44 C43 C3 121.4(5) . .
C48 C43 C3 121.1(5) . .
C45 C44 C43 121.7(6) . .
C45 C44 H44 119.1 . .
C43 C44 H44 119.1 . .
C44 C45 C46 120.2(6) . .
C44 C45 H45 119.9 . .
C46 C45 H45 119.9 . .
C47 C46 C45 119.4(6) . .
C47 C46 H46 120.3 . .
C45 C46 H46 120.3 . .
C46 C47 C48 121.5(6) . .
C46 C47 H47 119.2 . .
C48 C47 H47 119.2 . .
C47 C48 C43 119.6(6) . .
C47 C48 H48 120.2 . .
C43 C48 H48 120.2 . .
C54 C49 C50 118.2(6) . .
C54 C49 C4 121.8(6) . .
C50 C49 C4 120.1(5) . .
C51 C50 C49 120.7(6) . .
C51 C50 H50 119.6 . .
C49 C50 H50 119.6 . .
C52 C51 C50 120.5(7) . .
C52 C51 H51 119.7 . .
C50 C51 H51 119.7 . .
C53 C52 C51 119.2(7) . .
C53 C52 H52 120.4 . .
C51 C52 H52 120.4 . .
C52 C53 C54 122.0(7) . .
C52 C53 H53 119.0 . .
C54 C53 H53 119.0 . .
C49 C54 C53 119.3(7) . .
C49 C54 H54 120.3 . .
C53 C54 H54 120.3 . .
C56 O1 C56 180.00(2) 2_777 .
C56 O1 C57 75(3) 2_777 2_777
C56 O1 C57 105(3) . 2_777
C56 O1 C57 105(3) 2_777 .
C56 O1 C57 75(3) . .
C57 O1 C57 180(5) 2_777 .
C56 C55 H55A 109.5 . .
C56 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C56 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
O1 C56 C55 109(4) . .
O1 C56 H55 109.9 . .
C55 C56 H55 109.9 . .
O1 C56 H56 109.9 . .
C55 C56 H56 109.9 . .
H55 C56 H56 108.3 . .
O1 C57 H57 110.4 . .
O1 C57 H58 110.4 . .
H57 C57 H58 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C1 1.784(6) .
Fe1 C2 1.835(6) .
Fe1 N1 2.015(5) .
Fe1 P2 2.135(2) .
Fe1 P1 2.151(2) .
P1 C3 1.711(6) .
P1 C16 1.858(6) .
P2 C4 1.725(6) .
P2 C34 1.834(6) .
N1 C15 1.406(7) .
N1 C11 1.421(7) .
C1 N2 1.199(7) .
C2 N3 1.174(7) .
C3 C11 1.462(8) .
C3 C43 1.502(8) .
C4 C15 1.451(8) .
C4 C49 1.491(8) .
N2 Si1 1.758(5) .
Si1 C6 1.837(8) .
Si1 C5 1.864(8) .
Si1 C7 1.873(7) .
C5 H5 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 H6 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 H7 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
N3 Si2 1.780(6) .
Si2 C9 1.853(8) .
Si2 C10 1.865(8) .
Si2 C8 1.876(9) .
C8 H8 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C9 H9 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C10 H10 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C11 C12 1.407(8) .
C12 C13 1.388(8) .
C12 H12 0.9500 .
C13 C14 1.379(8) .
C13 H13 0.9500 .
C14 C15 1.409(8) .
C14 H14 0.9500 .
C16 C21 1.433(8) .
C16 C17 1.441(8) .
C17 C18 1.398(8) .
C17 C22 1.588(8) .
C18 C19 1.383(8) .
C18 H18 0.9500 .
C19 C20 1.378(8) .
C19 C26 1.569(8) .
C20 C21 1.413(8) .
C20 H20 0.9500 .
C21 C30 1.568(8) .
C22 C25 1.533(8) .
C22 C23 1.556(8) .
C22 C24 1.568(8) .
C23 H23 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 H24 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 H25 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C26 C29 1.533(9) .
C26 C28 1.550(9) .
C26 C27 1.553(9) .
C27 H27 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C28 H28 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C29 H29 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 C31 1.552(8) .
C30 C32 1.557(8) .
C30 C33 1.564(9) .
C31 H31 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C32 H32 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C33 H33 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C34 C39 1.407(9) .
C34 C35 1.447(8) .
C35 C36 1.391(9) .
C35 C40 1.513(10) .
C36 C37 1.384(11) .
C36 H36 0.9500 .
C37 C38 1.413(11) .
C37 C41 1.518(9) .
C38 C39 1.396(8) .
C38 H38 0.9500 .
C39 C42 1.540(10) .
C40 H40 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C41 H41 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C42 H42 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C43 C44 1.416(8) .
C43 C48 1.430(8) .
C44 C45 1.379(8) .
C44 H44 0.9500 .
C45 C46 1.398(9) .
C45 H45 0.9500 .
C46 C47 1.384(9) .
C46 H46 0.9500 .
C47 C48 1.398(8) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C54 1.396(9) .
C49 C50 1.426(9) .
C50 C51 1.404(8) .
C50 H50 0.9500 .
C51 C52 1.382(10) .
C51 H51 0.9500 .
C52 C53 1.375(10) .
C52 H52 0.9500 .
C53 C54 1.422(9) .
C53 H53 0.9500 .
C54 H54 0.9500 .
O1 C56 1.23(5) 2_777
O1 C56 1.23(5) .
O1 C57 1.39(5) 2_777
O1 C57 1.39(5) .
C55 C56 1.48(5) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H55 0.9900 .
C56 H56 0.9900 .
C57 H57 0.9900 .
C57 H58 0.9900 .
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
C1 Fe1 P1 C3 177.0(3) .
C2 Fe1 P1 C3 86.5(3) .
N1 Fe1 P1 C3 -13.4(2) .
P2 Fe1 P1 C3 -72.4(2) .
C1 Fe1 P1 C16 8.3(4) .
C2 Fe1 P1 C16 -82.2(4) .
N1 Fe1 P1 C16 178.0(3) .
P2 Fe1 P1 C16 118.9(3) .
C1 Fe1 P2 C4 -173.3(3) .
C2 Fe1 P2 C4 -84.8(3) .
N1 Fe1 P2 C4 15.3(2) .
P1 Fe1 P2 C4 74.6(3) .
C1 Fe1 P2 C34 -17.4(3) .
C2 Fe1 P2 C34 71.1(3) .
N1 Fe1 P2 C34 171.2(3) .
P1 Fe1 P2 C34 -129.5(3) .
C1 Fe1 N1 C15 -70.0(14) .
C2 Fe1 N1 C15 89.4(4) .
P2 Fe1 N1 C15 -12.4(4) .
P1 Fe1 N1 C15 -163.9(4) .
C1 Fe1 N1 C11 107.1(13) .
C2 Fe1 N1 C11 -93.5(4) .
P2 Fe1 N1 C11 164.7(4) .
P1 Fe1 N1 C11 13.3(4) .
C2 Fe1 C1 N2 -36(7) .
N1 Fe1 C1 N2 124(7) .
P2 Fe1 C1 N2 67(7) .
P1 Fe1 C1 N2 -144(7) .
C1 Fe1 C2 N3 6(7) .
N1 Fe1 C2 N3 -171(7) .
P2 Fe1 C2 N3 -88(7) .
P1 Fe1 C2 N3 104(7) .
C16 P1 C3 C11 -174.1(4) .
Fe1 P1 C3 C11 13.5(4) .
C16 P1 C3 C43 14.5(6) .
Fe1 P1 C3 C43 -158.0(4) .
C34 P2 C4 C15 -178.5(4) .
Fe1 P2 C4 C15 -17.6(4) .
C34 P2 C4 C49 7.5(6) .
Fe1 P2 C4 C49 168.4(5) .
Fe1 C1 N2 Si1 -13(8) .
C1 N2 Si1 C6 -114.6(13) .
C1 N2 Si1 C5 122.7(13) .
C1 N2 Si1 C7 2.7(14) .
Fe1 C2 N3 Si2 -52(10) .
C2 N3 Si2 C9 -72(4) .
C2 N3 Si2 C10 164(4) .
C2 N3 Si2 C8 45(4) .
C15 N1 C11 C12 -2.7(8) .
Fe1 N1 C11 C12 -180.0(4) .
C15 N1 C11 C3 169.1(4) .
Fe1 N1 C11 C3 -8.1(6) .
C43 C3 C11 C12 -20.8(8) .
P1 C3 C11 C12 167.0(5) .
C43 C3 C11 N1 167.7(5) .
P1 C3 C11 N1 -4.5(6) .
N1 C11 C12 C13 -2.3(8) .
C3 C11 C12 C13 -173.4(5) .
C11 C12 C13 C14 4.6(9) .
C12 C13 C14 C15 -2.0(9) .
C11 N1 C15 C14 5.3(7) .
Fe1 N1 C15 C14 -177.4(4) .
C11 N1 C15 C4 -173.0(5) .
Fe1 N1 C15 C4 4.3(6) .
C13 C14 C15 N1 -3.0(8) .
C13 C14 C15 C4 175.2(5) .
C49 C4 C15 N1 -176.3(5) .
P2 C4 C15 N1 9.4(6) .
C49 C4 C15 C14 5.4(8) .
P2 C4 C15 C14 -168.9(5) .
C3 P1 C16 C21 95.2(5) .
Fe1 P1 C16 C21 -96.3(5) .
C3 P1 C16 C17 -76.3(5) .
Fe1 P1 C16 C17 92.2(5) .
C21 C16 C17 C18 -9.2(8) .
P1 C16 C17 C18 162.4(4) .
C21 C16 C17 C22 165.2(5) .
P1 C16 C17 C22 -23.1(7) .
C16 C17 C18 C19 2.6(9) .
C22 C17 C18 C19 -172.2(5) .
C17 C18 C19 C20 4.7(9) .
C17 C18 C19 C26 -175.5(5) .
C18 C19 C20 C21 -5.3(9) .
C26 C19 C20 C21 174.9(5) .
C19 C20 C21 C16 -1.5(9) .
C19 C20 C21 C30 179.0(5) .
C17 C16 C21 C20 8.7(8) .
P1 C16 C21 C20 -163.2(4) .
C17 C16 C21 C30 -171.8(5) .
P1 C16 C21 C30 16.3(8) .
C18 C17 C22 C25 2.4(7) .
C16 C17 C22 C25 -172.2(5) .
C18 C17 C22 C23 -119.1(6) .
C16 C17 C22 C23 66.4(7) .
C18 C17 C22 C24 118.9(6) .
C16 C17 C22 C24 -55.7(7) .
C20 C19 C26 C29 -106.4(7) .
C18 C19 C26 C29 73.8(7) .
C20 C19 C26 C28 13.0(8) .
C18 C19 C26 C28 -166.8(6) .
C20 C19 C26 C27 135.1(6) .
C18 C19 C26 C27 -44.7(8) .
C20 C21 C30 C31 -128.6(6) .
C16 C21 C30 C31 51.8(8) .
C20 C21 C30 C32 105.2(6) .
C16 C21 C30 C32 -74.3(7) .
C20 C21 C30 C33 -12.4(7) .
C16 C21 C30 C33 168.0(5) .
C4 P2 C34 C39 -123.2(5) .
Fe1 P2 C34 C39 81.9(6) .
C4 P2 C34 C35 64.6(6) .
Fe1 P2 C34 C35 -90.3(6) .
C39 C34 C35 C36 4.1(10) .
P2 C34 C35 C36 176.2(6) .
C39 C34 C35 C40 -178.9(7) .
P2 C34 C35 C40 -6.8(9) .
C34 C35 C36 C37 -5.7(12) .
C40 C35 C36 C37 177.3(8) .
C35 C36 C37 C38 7.0(12) .
C35 C36 C37 C41 -176.6(8) .
C36 C37 C38 C39 -6.9(11) .
C41 C37 C38 C39 176.6(7) .
C37 C38 C39 C34 5.8(10) .
C37 C38 C39 C42 -177.5(7) .
C35 C34 C39 C38 -4.3(10) .
P2 C34 C39 C38 -176.6(5) .
C35 C34 C39 C42 179.1(6) .
P2 C34 C39 C42 6.8(9) .
C11 C3 C43 C44 -43.3(7) .
P1 C3 C43 C44 127.5(5) .
C11 C3 C43 C48 141.2(5) .
P1 C3 C43 C48 -48.0(7) .
C48 C43 C44 C45 -1.4(8) .
C3 C43 C44 C45 -177.1(5) .
C43 C44 C45 C46 3.4(9) .
C44 C45 C46 C47 -3.6(9) .
C45 C46 C47 C48 2.0(9) .
C46 C47 C48 C43 0.0(9) .
C44 C43 C48 C47 -0.3(8) .
C3 C43 C48 C47 175.4(5) .
C15 C4 C49 C54 -126.2(7) .
P2 C4 C49 C54 47.0(8) .
C15 C4 C49 C50 54.2(8) .
P2 C4 C49 C50 -132.7(6) .
C54 C49 C50 C51 -0.1(9) .
C4 C49 C50 C51 179.6(5) .
C49 C50 C51 C52 -1.0(9) .
C50 C51 C52 C53 2.0(10) .
C51 C52 C53 C54 -1.9(11) .
C50 C49 C54 C53 0.2(9) .
C4 C49 C54 C53 -179.5(6) .
C52 C53 C54 C49 0.8(10) .
C56 O1 C56 C55 16(52) 2_777
C57 O1 C56 C55 176(3) 2_777
C57 O1 C56 C55 -4(3) .
