#------------------------------------------------------------------------------
#$Date: 2017-06-04 13:27:59 +0300 (Sun, 04 Jun 2017) $
#$Revision: 197296 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/61/4126169.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_4126169
loop_
_publ_author_name
'Araake, Ryoichi'
'Sakadani, Kazuki'
'Tada, Mizuki'
'Sakai, Yoichi'
'Ohki, Yasuhiro'
_publ_section_title
;
 [Fe4] and [Fe6] Hydride Clusters Supported by Phosphines: Synthesis,
 Characterization, and Application in N2 Reduction.
;
_journal_issue                   15
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5596
_journal_page_last               5606
_journal_paper_doi               10.1021/jacs.7b01965
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C55 H94 Fe4 N2 O P2 Si6'
_chemical_formula_sum            'C55 H94 Fe4 N2 O P2 Si6'
_chemical_formula_weight         1253.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.3430
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   17.0100
_cell_length_b                   14.8254
_cell_length_c                   27.4100
_cell_measurement_reflns_used    17797
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.00
_cell_volume                     6696.801
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            104349
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        27.670
_diffrn_reflns_theta_max         27.670
_diffrn_reflns_theta_min         3.033
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.377
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2656.00
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.97
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     672
_refine_ls_number_reflns         15549
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0590P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                11753
_reflns_number_total             15549
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja7b01965_si_002.cif
_cod_data_source_block           araake011
_cod_original_cell_volume        6696.8008
_cod_database_code               4126169
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+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 0.56103(2) 0.40523(3) 0.321588(12) 0.02416(9) Uani 1 1 d .
Fe2 Fe 0.57578(2) 0.45934(2) 0.231382(12) 0.01827(8) Uani 1 1 d .
Fe3 Fe 0.45274(2) 0.56021(3) 0.173031(14) 0.02812(10) Uani 1 1 d .
Fe4 Fe 0.43724(2) 0.49559(2) 0.263095(12) 0.01908(8) Uani 1 1 d .
P1 P 0.68928(4) 0.42652(4) 0.21089(2) 0.02214(14) Uani 1 1 d .
P2 P 0.32731(4) 0.52267(5) 0.28915(2) 0.02409(14) Uani 1 1 d .
Si1 Si 0.56736(5) 0.39261(6) 0.43676(3) 0.03007(17) Uani 1 1 d .
Si2 Si 0.68063(4) 0.27730(5) 0.39549(3) 0.02635(16) Uani 1 1 d .
Si3 Si 0.28955(5) 0.63253(6) 0.10791(3) 0.0392(2) Uani 1 1 d .
Si4 Si 0.43356(5) 0.64606(6) 0.06354(3) 0.03480(19) Uani 1 1 d .
Si5 Si 0.55179(4) 0.58586(4) 0.27318(2) 0.02085(14) Uani 1 1 d .
Si6 Si 0.46188(4) 0.36999(4) 0.21935(2) 0.01955(14) Uani 1 1 d .
O1 O 0.4379(5) 1.0789(6) 0.1096(3) 0.229(3) Uani 1 1 d .
N1 N 0.60628(13) 0.35769(15) 0.38784(7) 0.0253(5) Uani 1 1 d .
N2 N 0.39120(14) 0.61639(16) 0.11140(8) 0.0315(5) Uani 1 1 d .
C1 C 0.53325(18) 0.5121(2) 0.42966(10) 0.0347(6) Uani 1 1 d .
H1A H 0.4908 0.5189 0.3984 0.042 Uiso 1 1 calc R
H1B H 0.5793 0.5510 0.4286 0.042 Uiso 1 1 calc R
H1C H 0.5116 0.5293 0.4583 0.042 Uiso 1 1 calc R
C2 C 0.47985(19) 0.3200(2) 0.44194(13) 0.0464(8) Uani 1 1 d .
H2A H 0.4981 0.2574 0.4481 0.056 Uiso 1 1 calc R
H2B H 0.4372 0.3234 0.4105 0.056 Uiso 1 1 calc R
H2C H 0.4583 0.3412 0.4699 0.056 Uiso 1 1 calc R
C3 C 0.6433(2) 0.3890(3) 0.49926(10) 0.0536(10) Uani 1 1 d .
H3A H 0.6894 0.4280 0.4983 0.064 Uiso 1 1 calc R
H3B H 0.6624 0.3269 0.5066 0.064 Uiso 1 1 calc R
H3C H 0.6178 0.4101 0.5256 0.064 Uiso 1 1 calc R
C4 C 0.78292(17) 0.3232(2) 0.42715(11) 0.0380(7) Uani 1 1 d .
H4A H 0.7848 0.3370 0.4624 0.046 Uiso 1 1 calc R
H4B H 0.7930 0.3783 0.4099 0.046 Uiso 1 1 calc R
H4C H 0.8246 0.2783 0.4257 0.046 Uiso 1 1 calc R
C5 C 0.6584(2) 0.1766(2) 0.43072(11) 0.0430(7) Uani 1 1 d .
H5A H 0.6073 0.1490 0.4122 0.052 Uiso 1 1 calc R
H5B H 0.6537 0.1952 0.4642 0.052 Uiso 1 1 calc R
H5C H 0.7026 0.1327 0.4342 0.052 Uiso 1 1 calc R
C6 C 0.69219(19) 0.2335(2) 0.33401(10) 0.0375(7) Uani 1 1 d .
H6A H 0.6408 0.2069 0.3153 0.045 Uiso 1 1 calc R
H6B H 0.7348 0.1874 0.3399 0.045 Uiso 1 1 calc R
H6C H 0.7071 0.2831 0.3144 0.045 Uiso 1 1 calc R
C7 C 0.2311(3) 0.6900(4) 0.04975(15) 0.0945(18) Uani 1 1 d .
H7A H 0.2342 0.6543 0.0202 0.113 Uiso 1 1 calc R
H7B H 0.2540 0.7500 0.0475 0.113 Uiso 1 1 calc R
H7C H 0.1742 0.6959 0.0510 0.113 Uiso 1 1 calc R
C8 C 0.2752(2) 0.7065(2) 0.16005(13) 0.0482(8) Uani 1 1 d .
H8A H 0.3003 0.7653 0.1578 0.058 Uiso 1 1 calc R
H8B H 0.3007 0.6784 0.1925 0.058 Uiso 1 1 calc R
H8C H 0.2171 0.7146 0.1573 0.058 Uiso 1 1 calc R
C9 C 0.2376(2) 0.5234(3) 0.11073(13) 0.0534(9) Uani 1 1 d .
H9A H 0.2622 0.4932 0.1427 0.064 Uiso 1 1 calc R
H9B H 0.2432 0.4851 0.0827 0.064 Uiso 1 1 calc R
H9C H 0.1800 0.5343 0.1084 0.064 Uiso 1 1 calc R
C10 C 0.4326(2) 0.7704(2) 0.05263(14) 0.0604(10) Uani 1 1 d .
H10A H 0.4628 0.8007 0.0833 0.072 Uiso 1 1 calc R
H10B H 0.3764 0.7921 0.0438 0.072 Uiso 1 1 calc R
H10C H 0.4579 0.7836 0.0250 0.072 Uiso 1 1 calc R
C11 C 0.3839(2) 0.5940(3) 0.00147(12) 0.0583(10) Uani 1 1 d .
H11A H 0.3268 0.6123 -0.0085 0.070 Uiso 1 1 calc R
H11B H 0.3873 0.5282 0.0044 0.070 Uiso 1 1 calc R
H11C H 0.4115 0.6143 -0.0240 0.070 Uiso 1 1 calc R
C12 C 0.5421(2) 0.6096(3) 0.07750(12) 0.0507(9) Uani 1 1 d .
H12A H 0.5707 0.6312 0.1110 0.061 Uiso 1 1 calc R
H12B H 0.5677 0.6350 0.0522 0.061 Uiso 1 1 calc R
H12C H 0.5448 0.5437 0.0766 0.061 Uiso 1 1 calc R
C13 C 0.53616(15) 0.69441(17) 0.23564(9) 0.0252(5) Uani 1 1 d .
C14 C 0.47798(17) 0.75754(19) 0.23989(11) 0.0348(6) Uani 1 1 d .
H14 H 0.4417 0.7441 0.2603 0.042 Uiso 1 1 calc R
C15 C 0.47159(19) 0.8397(2) 0.21515(12) 0.0422(7) Uani 1 1 d .
H15 H 0.4324 0.8826 0.2195 0.051 Uiso 1 1 calc R
C16 C 0.52172(19) 0.8590(2) 0.18451(11) 0.0408(7) Uani 1 1 d .
H16 H 0.5168 0.9150 0.1672 0.049 Uiso 1 1 calc R
C17 C 0.57915(18) 0.79745(19) 0.17879(11) 0.0364(6) Uani 1 1 d .
H17 H 0.6136 0.8107 0.1572 0.044 Uiso 1 1 calc R
C18 C 0.58680(16) 0.71647(18) 0.20433(10) 0.0294(6) Uani 1 1 d .
H18 H 0.6273 0.6748 0.2006 0.035 Uiso 1 1 calc R
C19 C 0.60966(18) 0.69981(19) 0.35963(10) 0.0345(6) Uani 1 1 d .
H19 H 0.5681 0.7401 0.3432 0.041 Uiso 1 1 calc R
C20 C 0.6586(2) 0.7222(2) 0.40668(11) 0.0439(8) Uani 1 1 d .
H20 H 0.6498 0.7774 0.4222 0.053 Uiso 1 1 calc R
C21 C 0.7191(2) 0.6655(2) 0.43077(11) 0.0458(8) Uani 1 1 d .
H21 H 0.7518 0.6810 0.4631 0.055 Uiso 1 1 calc R
C22 C 0.73249(18) 0.5864(2) 0.40840(11) 0.0393(7) Uani 1 1 d .
H22 H 0.7750 0.5472 0.4250 0.047 Uiso 1 1 calc R
C23 C 0.68417(16) 0.56365(18) 0.36177(10) 0.0289(6) Uani 1 1 d .
H23 H 0.6944 0.5087 0.3466 0.035 Uiso 1 1 calc R
C24 C 0.62091(15) 0.61868(18) 0.33623(9) 0.0258(5) Uani 1 1 d .
C25 C 0.40402(15) 0.34469(17) 0.15267(9) 0.0241(5) Uani 1 1 d .
C26 C 0.43158(18) 0.3706(2) 0.11082(10) 0.0331(6) Uani 1 1 d .
H26 H 0.4809 0.4033 0.1157 0.040 Uiso 1 1 calc R
C27 C 0.3883(2) 0.3495(2) 0.06227(11) 0.0455(8) Uani 1 1 d .
H27 H 0.4079 0.3686 0.0343 0.055 Uiso 1 1 calc R
C28 C 0.3174(2) 0.3013(2) 0.05441(11) 0.0486(8) Uani 1 1 d .
H28 H 0.2880 0.2866 0.0212 0.058 Uiso 1 1 calc R
C29 C 0.28942(19) 0.2747(2) 0.09477(11) 0.0443(8) Uani 1 1 d .
H29 H 0.2402 0.2416 0.0895 0.053 Uiso 1 1 calc R
C30 C 0.33212(17) 0.2955(2) 0.14293(10) 0.0335(6) Uani 1 1 d .
H30 H 0.3119 0.2756 0.1704 0.040 Uiso 1 1 calc R
C31 C 0.46721(14) 0.25623(16) 0.25158(9) 0.0229(5) Uani 1 1 d .
C32 C 0.49707(17) 0.18227(19) 0.23047(11) 0.0329(6) Uani 1 1 d .
H32 H 0.5138 0.1898 0.2001 0.039 Uiso 1 1 calc R
C33 C 0.50281(17) 0.09798(19) 0.25279(12) 0.0378(7) Uani 1 1 d .
H33 H 0.5232 0.0484 0.2377 0.045 Uiso 1 1 calc R
C34 C 0.47899(18) 0.08611(19) 0.29673(12) 0.0381(7) Uani 1 1 d .
H34 H 0.4834 0.0284 0.3122 0.046 Uiso 1 1 calc R
C35 C 0.44900(19) 0.1573(2) 0.31823(11) 0.0388(7) Uani 1 1 d .
H35 H 0.4326 0.1491 0.3486 0.047 Uiso 1 1 calc R
C36 C 0.44253(16) 0.24168(19) 0.29548(10) 0.0302(6) Uani 1 1 d .
H36 H 0.4207 0.2905 0.3104 0.036 Uiso 1 1 calc R
C37 C 0.70570(17) 0.30725(18) 0.19964(10) 0.0322(6) Uani 1 1 d .
H37A H 0.7634 0.2986 0.1997 0.039 Uiso 1 1 calc R
H37B H 0.6953 0.2717 0.2280 0.039 Uiso 1 1 calc R
C38 C 0.6536(2) 0.2698(2) 0.15088(11) 0.0397(7) Uani 1 1 d .
H38A H 0.6643 0.3034 0.1224 0.048 Uiso 1 1 calc R
H38B H 0.5962 0.2759 0.1508 0.048 Uiso 1 1 calc R
H38C H 0.6665 0.2060 0.1479 0.048 Uiso 1 1 calc R
C39 C 0.78164(16) 0.45490(19) 0.25894(10) 0.0310(6) Uani 1 1 d .
H39A H 0.7783 0.4267 0.2911 0.037 Uiso 1 1 calc R
H39B H 0.8286 0.4277 0.2491 0.037 Uiso 1 1 calc R
C40 C 0.79783(17) 0.5548(2) 0.26793(11) 0.0369(7) Uani 1 1 d .
H40A H 0.7501 0.5837 0.2750 0.044 Uiso 1 1 calc R
H40B H 0.8093 0.5821 0.2379 0.044 Uiso 1 1 calc R
H40C H 0.8446 0.5632 0.2967 0.044 Uiso 1 1 calc R
C41 C 0.70545(17) 0.48024(18) 0.15421(10) 0.0304(6) Uani 1 1 d .
H41A H 0.6612 0.4611 0.1253 0.037 Uiso 1 1 calc R
H41B H 0.7006 0.5463 0.1578 0.037 Uiso 1 1 calc R
C42 C 0.7863(2) 0.4608(2) 0.14155(13) 0.0454(8) Uani 1 1 d .
H42A H 0.7937 0.3955 0.1396 0.054 Uiso 1 1 calc R
H42B H 0.8307 0.4862 0.1679 0.054 Uiso 1 1 calc R
H42C H 0.7865 0.4884 0.1091 0.054 Uiso 1 1 calc R
C43 C 0.31080(17) 0.63896(19) 0.30643(11) 0.0339(6) Uani 1 1 d .
H43A H 0.3103 0.6782 0.2771 0.041 Uiso 1 1 calc R
H43B H 0.2565 0.6429 0.3134 0.041 Uiso 1 1 calc R
C44 C 0.37265(19) 0.6757(2) 0.35155(11) 0.0412(7) Uani 1 1 d .
H44A H 0.4267 0.6739 0.3449 0.049 Uiso 1 1 calc R
H44B H 0.3725 0.6389 0.3812 0.049 Uiso 1 1 calc R
H44C H 0.3588 0.7382 0.3577 0.049 Uiso 1 1 calc R
C45 C 0.22941(16) 0.5008(2) 0.24494(11) 0.0357(6) Uani 1 1 d .
H45A H 0.1860 0.5230 0.2601 0.043 Uiso 1 1 calc R
H45B H 0.2267 0.5364 0.2140 0.043 Uiso 1 1 calc R
C46 C 0.21185(18) 0.4035(2) 0.23004(12) 0.0455(8) Uani 1 1 d .
H46A H 0.2125 0.3674 0.2601 0.055 Uiso 1 1 calc R
H46B H 0.2533 0.3808 0.2139 0.055 Uiso 1 1 calc R
H46C H 0.1583 0.3990 0.2064 0.055 Uiso 1 1 calc R
C47 C 0.32037(17) 0.4589(2) 0.34485(10) 0.0321(6) Uani 1 1 d .
H47A H 0.3213 0.3939 0.3367 0.039 Uiso 1 1 calc R
H47B H 0.3697 0.4716 0.3719 0.039 Uiso 1 1 calc R
C48 C 0.2467(2) 0.4760(2) 0.36594(12) 0.0464(8) Uani 1 1 d .
H48A H 0.1970 0.4617 0.3402 0.056 Uiso 1 1 calc R
H48B H 0.2457 0.5395 0.3757 0.056 Uiso 1 1 calc R
H48C H 0.2499 0.4377 0.3955 0.056 Uiso 1 1 calc R
C49 C 0.4848(5) 0.8939(6) 0.4017(2) 0.148(3) Uani 1 1 d .
C50 C 0.5189(7) 0.9590(6) 0.4336(4) 0.076(3) Uani 0.50 1 d P
C51 C 0.4912(6) 0.9569(7) 0.4856(3) 0.172(3) Uani 1 1 d .
C53 C 0.3960(5) 1.0533(6) 0.0597(3) 0.145(3) Uani 1 1 d .
C54 C 0.4608(4) 1.1035(6) 0.0396(2) 0.136(3) Uani 1 1 d .
C55 C 0.5443(4) 1.0638(7) 0.0762(4) 0.206(5) Uani 1 1 d .
C56 C 0.4942(14) 0.8765(13) 0.4534(7) 0.185(9) Uani 0.50 1 d P
C57 C 0.5167(2) 1.0642(2) 0.12512(13) 0.0441(7) Uani 1 1 d .
H13 H 0.6239(18) 0.409(2) 0.2796(11) 0.043(8) Uiso 1 1 d .
H24 H 0.4606(19) 0.444(2) 0.3128(11) 0.048(9) Uiso 1 1 d .
H25 H 0.3878(17) 0.5487(19) 0.2143(10) 0.033(8) Uiso 1 1 d .
H31 H 0.6263(19) 0.542(2) 0.2484(11) 0.046(9) Uiso 1 1 d .
H56 H 0.4655(17) 0.5837(19) 0.2883(10) 0.035(8) Uiso 1 1 d .
H57 H 0.5505(17) 0.3726(19) 0.2081(10) 0.033(7) Uiso 1 1 d .
H58 H 0.3889(18) 0.416(2) 0.2461(11) 0.043(9) Uiso 1 1 d .
H59 H 0.547(2) 0.504(2) 0.1802(12) 0.049(9) 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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Si Si 0.0817 0.0704
;
International Tables for Crystallography
(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
N1 Fe1 Fe4 145.40(6) . .
N1 Fe1 Fe2 151.36(6) . .
Fe4 Fe1 Fe2 62.232(12) . .
N1 Fe1 H13 117.8(10) . .
Fe4 Fe1 H13 96.1(10) . .
Fe2 Fe1 H13 33.9(10) . .
N1 Fe1 H24 113.4(10) . .
Fe4 Fe1 H24 32.9(10) . .
Fe2 Fe1 H24 94.9(10) . .
H13 Fe1 H24 128.8(14) . .
P1 Fe2 Si5 125.98(3) . .
P1 Fe2 Si6 126.74(3) . .
Si5 Fe2 Si6 107.18(3) . .
P1 Fe2 Fe1 117.44(2) . .
Si5 Fe2 Fe1 73.33(2) . .
Si6 Fe2 Fe1 72.00(2) . .
P1 Fe2 Fe3 124.36(2) . .
Si5 Fe2 Fe3 68.88(2) . .
Si6 Fe2 Fe3 74.72(2) . .
Fe1 Fe2 Fe3 118.092(15) . .
P1 Fe2 Fe4 176.32(2) . .
Si5 Fe2 Fe4 53.844(19) . .
Si6 Fe2 Fe4 53.350(18) . .
Fe1 Fe2 Fe4 58.881(12) . .
Fe3 Fe2 Fe4 59.295(12) . .
P1 Fe2 H13 78.6(11) . .
Si5 Fe2 H13 94.9(11) . .
Si6 Fe2 H13 95.4(11) . .
Fe1 Fe2 H13 38.9(11) . .
Fe3 Fe2 H13 156.7(11) . .
Fe4 Fe2 H13 97.7(11) . .
P1 Fe2 H31 77.7(12) . .
Si5 Fe2 H31 48.4(12) . .
Si6 Fe2 H31 155.5(12) . .
Fe1 Fe2 H31 97.7(11) . .
Fe3 Fe2 H31 91.9(12) . .
Fe4 Fe2 H31 102.2(12) . .
H13 Fe2 H31 89.0(16) . .
P1 Fe2 H57 82.8(11) . .
Si5 Fe2 H57 151.2(11) . .
Si6 Fe2 H57 44.0(11) . .
Fe1 Fe2 H57 93.2(10) . .
Fe3 Fe2 H57 97.3(11) . .
Fe4 Fe2 H57 97.4(11) . .
H13 Fe2 H57 89.3(15) . .
H31 Fe2 H57 160.4(16) . .
P1 Fe2 H59 88.2(12) . .
Si5 Fe2 H59 92.5(12) . .
Si6 Fe2 H59 92.9(12) . .
Fe1 Fe2 H59 154.4(12) . .
Fe3 Fe2 H59 36.4(12) . .
Fe4 Fe2 H59 95.5(12) . .
H13 Fe2 H59 166.7(16) . .
H31 Fe2 H59 87.7(17) . .
H57 Fe2 H59 89.5(16) . .
N2 Fe3 Fe4 142.01(7) . .
N2 Fe3 Fe2 155.64(7) . .
Fe4 Fe3 Fe2 60.674(12) . .
N2 Fe3 Si5 146.97(8) . .
Fe4 Fe3 Si5 49.033(16) . .
Fe2 Fe3 Si5 48.047(16) . .
N2 Fe3 H25 108.0(9) . .
Fe4 Fe3 H25 34.1(9) . .
Fe2 Fe3 H25 94.7(9) . .
Si5 Fe3 H25 73.3(9) . .
N2 Fe3 H59 125.2(10) . .
Fe4 Fe3 H59 91.2(10) . .
Fe2 Fe3 H59 30.7(10) . .
Si5 Fe3 H59 69.8(10) . .
H25 Fe3 H59 124.9(14) . .
P2 Fe4 Si6 126.49(3) . .
P2 Fe4 Si5 127.75(3) . .
Si6 Fe4 Si5 105.76(3) . .
P2 Fe4 Fe1 120.30(2) . .
Si6 Fe4 Fe1 71.91(2) . .
Si5 Fe4 Fe1 72.79(2) . .
P2 Fe4 Fe3 120.80(2) . .
Si6 Fe4 Fe3 75.04(2) . .
Si5 Fe4 Fe3 68.79(2) . .
Fe1 Fe4 Fe3 118.833(16) . .
P2 Fe4 Fe2 179.12(3) . .
Si6 Fe4 Fe2 53.140(18) . .
Si5 Fe4 Fe2 52.632(18) . .
Fe1 Fe4 Fe2 58.888(12) . .
Fe3 Fe4 Fe2 60.031(12) . .
P2 Fe4 H24 81.7(12) . .
Si6 Fe4 H24 91.2(12) . .
Si5 Fe4 H24 99.0(12) . .
Fe1 Fe4 H24 38.8(12) . .
Fe3 Fe4 H24 157.5(12) . .
Fe2 Fe4 H24 97.5(12) . .
P2 Fe4 H25 82.4(10) . .
Si6 Fe4 H25 95.1(10) . .
Si5 Fe4 H25 93.9(10) . .
Fe1 Fe4 H25 157.3(10) . .
Fe3 Fe4 H25 38.5(10) . .
Fe2 Fe4 H25 98.4(10) . .
H24 Fe4 H25 163.6(15) . .
P2 Fe4 H56 83.9(10) . .
Si6 Fe4 H56 149.6(11) . .
Si5 Fe4 H56 43.9(10) . .
Fe1 Fe4 H56 92.6(11) . .
Fe3 Fe4 H56 91.1(10) . .
Fe2 Fe4 H56 96.5(11) . .
H24 Fe4 H56 92.4(16) . .
H25 Fe4 H56 89.9(15) . .
P2 Fe4 H58 78.0(11) . .
Si6 Fe4 H58 48.5(11) . .
Si5 Fe4 H58 154.3(11) . .
Fe1 Fe4 H58 94.8(12) . .
Fe3 Fe4 H58 99.8(11) . .
Fe2 Fe4 H58 101.6(11) . .
H24 Fe4 H58 83.2(17) . .
H25 Fe4 H58 89.7(16) . .
H56 Fe4 H58 161.8(16) . .
C41 P1 C37 102.52(12) . .
C41 P1 C39 103.21(13) . .
C37 P1 C39 101.76(13) . .
C41 P1 Fe2 116.65(9) . .
C37 P1 Fe2 116.00(9) . .
C39 P1 Fe2 114.66(9) . .
C47 P2 C43 103.07(13) . .
C47 P2 C45 103.01(13) . .
C43 P2 C45 99.56(14) . .
C47 P2 Fe4 114.45(9) . .
C43 P2 Fe4 117.02(9) . .
C45 P2 Fe4 117.42(9) . .
N1 Si1 C1 112.13(12) . .
N1 Si1 C2 110.74(13) . .
C1 Si1 C2 108.81(14) . .
N1 Si1 C3 113.19(13) . .
C1 Si1 C3 104.46(16) . .
C2 Si1 C3 107.18(17) . .
N1 Si2 C6 111.86(11) . .
N1 Si2 C5 112.45(13) . .
C6 Si2 C5 105.65(14) . .
N1 Si2 C4 112.20(13) . .
C6 Si2 C4 104.61(14) . .
C5 Si2 C4 109.59(14) . .
N2 Si3 C9 110.99(14) . .
N2 Si3 C7 115.23(15) . .
C9 Si3 C7 106.0(2) . .
N2 Si3 C8 111.02(14) . .
C9 Si3 C8 109.08(16) . .
C7 Si3 C8 104.1(2) . .
N2 Si4 C10 112.93(15) . .
N2 Si4 C11 114.35(16) . .
C10 Si4 C11 106.12(17) . .
N2 Si4 C12 110.64(13) . .
C10 Si4 C12 106.68(18) . .
C11 Si4 C12 105.56(17) . .
C13 Si5 C24 104.42(11) . .
C13 Si5 Fe2 116.32(8) . .
C24 Si5 Fe2 121.30(9) . .
C13 Si5 Fe4 115.11(8) . .
C24 Si5 Fe4 124.64(8) . .
Fe2 Si5 Fe4 73.52(2) . .
C13 Si5 Fe3 67.82(8) . .
C24 Si5 Fe3 172.04(8) . .
Fe2 Si5 Fe3 63.076(19) . .
Fe4 Si5 Fe3 62.178(19) . .
C13 Si5 H31 97.3(10) . .
C24 Si5 H31 96.1(10) . .
Fe2 Si5 H31 41.0(10) . .
Fe4 Si5 H31 114.5(11) . .
Fe3 Si5 H31 83.5(10) . .
C13 Si5 H56 98.1(10) . .
C24 Si5 H56 99.7(10) . .
Fe2 Si5 H56 113.4(10) . .
Fe4 Si5 H56 39.9(10) . .
Fe3 Si5 H56 83.5(10) . .
H31 Si5 H56 154.3(15) . .
C25 Si6 C31 103.17(11) . .
C25 Si6 Fe2 118.15(8) . .
C31 Si6 Fe2 120.25(8) . .
C25 Si6 Fe4 123.05(8) . .
C31 Si6 Fe4 117.99(8) . .
Fe2 Si6 Fe4 73.51(2) . .
C25 Si6 H57 96.2(9) . .
C31 Si6 H57 99.9(10) . .
Fe2 Si6 H57 38.7(10) . .
Fe4 Si6 H57 112.2(10) . .
C25 Si6 H58 103.4(10) . .
C31 Si6 H58 96.2(10) . .
Fe2 Si6 H58 112.3(10) . .
Fe4 Si6 H58 38.8(10) . .
H57 Si6 H58 151.0(14) . .
C57 O1 C53 119.4(7) . .
Si2 N1 Si1 122.04(12) . .
Si2 N1 Fe1 118.80(11) . .
Si1 N1 Fe1 119.07(12) . .
Si4 N2 Si3 122.08(13) . .
Si4 N2 Fe3 122.77(13) . .
Si3 N2 Fe3 115.14(11) . .
Si1 C1 H1A 109.5 . .
Si1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
Si1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
Si1 C2 H2A 109.5 . .
Si1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
Si1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
Si1 C3 H3A 109.5 . .
Si1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
Si1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
Si2 C4 H4A 109.5 . .
Si2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
Si2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
Si2 C5 H5A 109.5 . .
Si2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
Si2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
Si2 C6 H6A 109.5 . .
Si2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
Si2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
Si3 C7 H7A 109.5 . .
Si3 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
Si3 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
Si3 C8 H8A 109.5 . .
Si3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
Si3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
Si3 C9 H9A 109.5 . .
Si3 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
Si3 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
Si4 C10 H10A 109.5 . .
Si4 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
Si4 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
Si4 C11 H11A 109.5 . .
Si4 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
Si4 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
Si4 C12 H12A 109.5 . .
Si4 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
Si4 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 C18 117.0(2) . .
C14 C13 Si5 122.32(19) . .
C18 C13 Si5 120.53(19) . .
C15 C14 C13 121.5(3) . .
C15 C14 H14 119.2 . .
C13 C14 H14 119.2 . .
C16 C15 C14 120.0(3) . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C15 C16 C17 120.0(3) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C16 C17 C18 120.0(3) . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C17 C18 C13 121.4(3) . .
C17 C18 H18 119.3 . .
C13 C18 H18 119.3 . .
C20 C19 C24 120.8(3) . .
C20 C19 H19 119.6 . .
C24 C19 H19 119.6 . .
C21 C20 C19 120.5(3) . .
C21 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
C20 C21 C22 120.0(3) . .
C20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C21 C22 C23 119.8(3) . .
C21 C22 H22 120.1 . .
C23 C22 H22 120.1 . .
C22 C23 C24 122.1(3) . .
C22 C23 H23 118.9 . .
C24 C23 H23 118.9 . .
C23 C24 C19 116.7(2) . .
C23 C24 Si5 122.34(19) . .
C19 C24 Si5 120.9(2) . .
C30 C25 C26 116.4(2) . .
C30 C25 Si6 120.85(19) . .
C26 C25 Si6 122.7(2) . .
C27 C26 C25 121.3(3) . .
C27 C26 H26 119.3 . .
C25 C26 H26 119.3 . .
C28 C27 C26 120.3(3) . .
C28 C27 H27 119.9 . .
C26 C27 H27 119.9 . .
C29 C28 C27 119.5(3) . .
C29 C28 H28 120.3 . .
C27 C28 H28 120.3 . .
C28 C29 C30 120.4(3) . .
C28 C29 H29 119.8 . .
C30 C29 H29 119.8 . .
C29 C30 C25 122.1(3) . .
C29 C30 H30 118.9 . .
C25 C30 H30 118.9 . .
C36 C31 C32 117.3(2) . .
C36 C31 Si6 123.60(19) . .
C32 C31 Si6 119.13(18) . .
C33 C32 C31 121.3(2) . .
C33 C32 H32 119.3 . .
C31 C32 H32 119.3 . .
C34 C33 C32 120.0(3) . .
C34 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
C35 C34 C33 120.1(3) . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C34 C35 C36 119.9(3) . .
C34 C35 H35 120.1 . .
C36 C35 H35 120.1 . .
C31 C36 C35 121.5(3) . .
C31 C36 H36 119.3 . .
C35 C36 H36 119.3 . .
C38 C37 P1 115.0(2) . .
C38 C37 H37A 108.5 . .
P1 C37 H37A 108.5 . .
C38 C37 H37B 108.5 . .
P1 C37 H37B 108.5 . .
H37A C37 H37B 107.5 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C40 C39 P1 115.5(2) . .
C40 C39 H39A 108.4 . .
P1 C39 H39A 108.4 . .
C40 C39 H39B 108.4 . .
P1 C39 H39B 108.4 . .
H39A C39 H39B 107.5 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C42 C41 P1 116.4(2) . .
C42 C41 H41A 108.2 . .
P1 C41 H41A 108.2 . .
C42 C41 H41B 108.2 . .
P1 C41 H41B 108.2 . .
H41A C41 H41B 107.3 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C44 C43 P2 115.6(2) . .
C44 C43 H43A 108.4 . .
P2 C43 H43A 108.4 . .
C44 C43 H43B 108.4 . .
P2 C43 H43B 108.4 . .
H43A C43 H43B 107.5 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C46 C45 P2 115.8(2) . .
C46 C45 H45A 108.3 . .
P2 C45 H45A 108.3 . .
C46 C45 H45B 108.3 . .
P2 C45 H45B 108.3 . .
H45A C45 H45B 107.4 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C48 C47 P2 117.4(2) . .
C48 C47 H47A 108.0 . .
P2 C47 H47A 108.0 . .
C48 C47 H47B 108.0 . .
P2 C47 H47B 108.0 . .
H47A C47 H47B 107.2 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C50 C49 C56 63.3(10) . .
C49 C50 C56 60.9(9) . .
C49 C50 C51 113.0(8) . .
C56 C50 C51 58.2(8) . .
C56 C51 C51 164.9(15) . 3_676
C56 C51 C50 55.3(7) . .
C51 C51 C50 112.9(10) 3_676 .
O1 C53 C54 89.0(6) . .
C53 C54 C55 101.3(6) . .
C57 C55 C54 97.4(4) . .
C49 C56 C50 55.8(8) . .
C49 C56 C51 115.9(14) . .
C50 C56 C51 66.5(10) . .
O1 C57 C55 103.1(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.922(2) .
Fe1 Fe4 2.6696(5) .
Fe1 Fe2 2.6698(5) .
Fe1 H13 1.75(3) .
Fe1 H24 1.76(3) .
Fe2 P1 2.1947(7) .
Fe2 Si5 2.2868(7) .
Fe2 Si6 2.3023(7) .
Fe2 Fe3 2.7416(5) .
Fe2 Fe4 2.7592(5) .
Fe2 H13 1.56(3) .
Fe2 H31 1.50(3) .
Fe2 H57 1.45(3) .
Fe2 H59 1.52(3) .
Fe3 N2 1.941(2) .
Fe3 Fe4 2.7211(5) .
Fe3 Si5 2.8683(8) .
Fe3 H25 1.77(3) .
Fe3 H59 1.77(3) .
Fe4 P2 2.1975(7) .
Fe4 Si6 2.3086(7) .
Fe4 Si5 2.3232(7) .
Fe4 H24 1.53(3) .
Fe4 H25 1.60(3) .
Fe4 H56 1.50(3) .
Fe4 H58 1.45(3) .
P1 C41 1.826(3) .
P1 C37 1.828(3) .
P1 C39 1.832(3) .
P2 C47 1.825(3) .
P2 C43 1.828(3) .
P2 C45 1.830(3) .
Si1 N1 1.716(2) .
Si1 C1 1.859(3) .
Si1 C2 1.870(3) .
Si1 C3 1.874(3) .
Si2 N1 1.712(2) .
Si2 C6 1.861(3) .
Si2 C5 1.867(3) .
Si2 C4 1.870(3) .
Si3 N2 1.725(2) .
Si3 C9 1.854(4) .
Si3 C7 1.863(4) .
Si3 C8 1.864(3) .
Si4 N2 1.703(2) .
Si4 C10 1.866(4) .
Si4 C11 1.868(3) .
Si4 C12 1.870(3) .
Si5 C13 1.893(3) .
Si5 C24 1.897(3) .
Si5 H31 1.71(3) .
Si5 H56 1.62(3) .
Si6 C25 1.886(2) .
Si6 C31 1.896(2) .
Si6 H57 1.61(3) .
Si6 H58 1.73(3) .
O1 C57 1.321(7) .
O1 C53 1.428(8) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.388(4) .
C13 C18 1.397(3) .
C14 C15 1.385(4) .
C14 H14 0.9500 .
C15 C16 1.367(4) .
C15 H15 0.9500 .
C16 C17 1.374(4) .
C16 H16 0.9500 .
C17 C18 1.380(4) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.391(4) .
C19 C24 1.398(4) .
C19 H19 0.9500 .
C20 C21 1.365(5) .
C20 H20 0.9500 .
C21 C22 1.369(4) .
C21 H21 0.9500 .
C22 C23 1.379(4) .
C22 H22 0.9500 .
C23 C24 1.393(4) .
C23 H23 0.9500 .
C25 C30 1.392(4) .
C25 C26 1.396(3) .
C26 C27 1.387(4) .
C26 H26 0.9500 .
C27 C28 1.373(5) .
C27 H27 0.9500 .
C28 C29 1.366(4) .
C28 H28 0.9500 .
C29 C30 1.375(4) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C36 1.386(3) .
C31 C32 1.393(4) .
C32 C33 1.384(4) .
C32 H32 0.9500 .
C33 C34 1.374(4) .
C33 H33 0.9500 .
C34 C35 1.368(4) .
C34 H34 0.9500 .
C35 C36 1.390(4) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.514(4) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C40 1.516(4) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.527(4) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.513(4) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C46 1.508(4) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 C48 1.526(4) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C50 1.334(11) .
C49 C56 1.410(17) .
C50 C56 1.442(19) .
C50 C51 1.609(13) .
C51 C56 1.491(18) .
C51 C51 1.492(17) 3_676
C53 C54 1.541(10) .
C54 C55 1.633(12) .
C55 C57 1.527(9) .
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
N1 Fe1 Fe2 P1 12.17(14) . .
Fe4 Fe1 Fe2 P1 179.80(3) . .
N1 Fe1 Fe2 Si5 -110.21(14) . .
Fe4 Fe1 Fe2 Si5 57.41(2) . .
N1 Fe1 Fe2 Si6 134.85(14) . .
Fe4 Fe1 Fe2 Si6 -57.52(2) . .
N1 Fe1 Fe2 Fe3 -164.32(14) . .
Fe4 Fe1 Fe2 Fe3 3.305(17) . .
N1 Fe1 Fe2 Fe4 -167.63(14) . .
P1 Fe2 Fe3 N2 18.48(19) . .
Si5 Fe2 Fe3 N2 138.41(19) . .
Si6 Fe2 Fe3 N2 -105.89(19) . .
Fe1 Fe2 Fe3 N2 -165.30(18) . .
Fe4 Fe2 Fe3 N2 -162.00(19) . .
P1 Fe2 Fe3 Fe4 -179.52(3) . .
Si5 Fe2 Fe3 Fe4 -59.59(2) . .
Si6 Fe2 Fe3 Fe4 56.118(19) . .
Fe1 Fe2 Fe3 Fe4 -3.291(17) . .
P1 Fe2 Fe3 Si5 -119.93(3) . .
Si6 Fe2 Fe3 Si5 115.71(3) . .
Fe1 Fe2 Fe3 Si5 56.30(2) . .
Fe4 Fe2 Fe3 Si5 59.59(2) . .
N1 Fe1 Fe4 P2 -10.84(13) . .
Fe2 Fe1 Fe4 P2 179.58(3) . .
N1 Fe1 Fe4 Si6 -133.10(12) . .
Fe2 Fe1 Fe4 Si6 57.320(19) . .
N1 Fe1 Fe4 Si5 113.30(12) . .
Fe2 Fe1 Fe4 Si5 -56.277(19) . .
N1 Fe1 Fe4 Fe3 166.23(12) . .
Fe2 Fe1 Fe4 Fe3 -3.354(17) . .
N1 Fe1 Fe4 Fe2 169.58(12) . .
N2 Fe3 Fe4 P2 -11.58(13) . .
Fe2 Fe3 Fe4 P2 -179.64(3) . .
Si5 Fe3 Fe4 P2 122.22(3) . .
N2 Fe3 Fe4 Si6 112.29(12) . .
Fe2 Fe3 Fe4 Si6 -55.759(19) . .
Si5 Fe3 Fe4 Si6 -113.91(3) . .
N2 Fe3 Fe4 Si5 -133.80(12) . .
Fe2 Fe3 Fe4 Si5 58.15(2) . .
N2 Fe3 Fe4 Fe1 171.37(12) . .
Fe2 Fe3 Fe4 Fe1 3.315(17) . .
Si5 Fe3 Fe4 Fe1 -54.83(2) . .
N2 Fe3 Fe4 Fe2 168.05(12) . .
Si5 Fe3 Fe4 Fe2 -58.15(2) . .
P1 Fe2 Fe4 P2 -26.9(19) . .
Si5 Fe2 Fe4 P2 -115.6(18) . .
Si6 Fe2 Fe4 P2 65.9(18) . .
Fe1 Fe2 Fe4 P2 -24.1(18) . .
Fe3 Fe2 Fe4 P2 159.3(18) . .
P1 Fe2 Fe4 Si6 -92.8(4) . .
Si5 Fe2 Fe4 Si6 178.55(3) . .
Fe1 Fe2 Fe4 Si6 -89.96(2) . .
Fe3 Fe2 Fe4 Si6 93.44(2) . .
P1 Fe2 Fe4 Si5 88.7(4) . .
Si6 Fe2 Fe4 Si5 -178.55(3) . .
Fe1 Fe2 Fe4 Si5 91.49(2) . .
Fe3 Fe2 Fe4 Si5 -85.12(2) . .
P1 Fe2 Fe4 Fe1 -2.8(4) . .
Si5 Fe2 Fe4 Fe1 -91.49(2) . .
Si6 Fe2 Fe4 Fe1 89.96(2) . .
Fe3 Fe2 Fe4 Fe1 -176.608(18) . .
P1 Fe2 Fe4 Fe3 173.8(4) . .
Si5 Fe2 Fe4 Fe3 85.12(2) . .
Si6 Fe2 Fe4 Fe3 -93.44(2) . .
Fe1 Fe2 Fe4 Fe3 176.608(18) . .
Si5 Fe2 P1 C41 -81.10(11) . .
Si6 Fe2 P1 C41 102.87(11) . .
Fe1 Fe2 P1 C41 -169.82(10) . .
Fe3 Fe2 P1 C41 6.43(11) . .
Fe4 Fe2 P1 C41 -167.1(4) . .
Si5 Fe2 P1 C37 157.92(10) . .
Si6 Fe2 P1 C37 -18.10(11) . .
Fe1 Fe2 P1 C37 69.21(11) . .
Fe3 Fe2 P1 C37 -114.54(10) . .
Fe4 Fe2 P1 C37 71.9(4) . .
Si5 Fe2 P1 C39 39.67(11) . .
Si6 Fe2 P1 C39 -136.36(10) . .
Fe1 Fe2 P1 C39 -49.05(10) . .
Fe3 Fe2 P1 C39 127.20(10) . .
Fe4 Fe2 P1 C39 -46.3(4) . .
Si6 Fe4 P2 C47 76.41(11) . .
Si5 Fe4 P2 C47 -103.83(11) . .
Fe1 Fe4 P2 C47 -12.74(11) . .
Fe3 Fe4 P2 C47 170.26(11) . .
Fe2 Fe4 P2 C47 11.1(18) . .
Si6 Fe4 P2 C43 -162.88(11) . .
Si5 Fe4 P2 C43 16.88(11) . .
Fe1 Fe4 P2 C43 107.97(11) . .
Fe3 Fe4 P2 C43 -69.03(11) . .
Fe2 Fe4 P2 C43 131.9(18) . .
Si6 Fe4 P2 C45 -44.55(12) . .
Si5 Fe4 P2 C45 135.21(12) . .
Fe1 Fe4 P2 C45 -133.69(11) . .
Fe3 Fe4 P2 C45 49.30(12) . .
Fe2 Fe4 P2 C45 -109.8(18) . .
P1 Fe2 Si5 C13 74.22(9) . .
Si6 Fe2 Si5 C13 -109.11(9) . .
Fe1 Fe2 Si5 C13 -173.63(9) . .
Fe3 Fe2 Si5 C13 -43.64(9) . .
Fe4 Fe2 Si5 C13 -110.33(9) . .
P1 Fe2 Si5 C24 -54.53(10) . .
Si6 Fe2 Si5 C24 122.14(9) . .
Fe1 Fe2 Si5 C24 57.63(9) . .
Fe3 Fe2 Si5 C24 -172.38(9) . .
Fe4 Fe2 Si5 C24 120.92(10) . .
P1 Fe2 Si5 Fe4 -175.45(3) . .
Si6 Fe2 Si5 Fe4 1.22(3) . .
Fe1 Fe2 Si5 Fe4 -63.299(16) . .
Fe3 Fe2 Si5 Fe4 66.691(17) . .
P1 Fe2 Si5 Fe3 117.86(3) . .
Si6 Fe2 Si5 Fe3 -65.48(2) . .
Fe1 Fe2 Si5 Fe3 -129.991(17) . .
Fe4 Fe2 Si5 Fe3 -66.691(17) . .
P2 Fe4 Si5 C13 -69.17(9) . .
Si6 Fe4 Si5 C13 110.64(9) . .
Fe1 Fe4 Si5 C13 175.48(9) . .
Fe3 Fe4 Si5 C13 44.04(9) . .
Fe2 Fe4 Si5 C13 111.84(9) . .
P2 Fe4 Si5 C24 61.98(11) . .
Si6 Fe4 Si5 C24 -118.21(10) . .
Fe1 Fe4 Si5 C24 -53.37(10) . .
Fe3 Fe4 Si5 C24 175.19(11) . .
Fe2 Fe4 Si5 C24 -117.01(11) . .
P2 Fe4 Si5 Fe2 178.99(3) . .
Si6 Fe4 Si5 Fe2 -1.20(3) . .
Fe1 Fe4 Si5 Fe2 63.635(17) . .
Fe3 Fe4 Si5 Fe2 -67.800(17) . .
P2 Fe4 Si5 Fe3 -113.21(3) . .
Si6 Fe4 Si5 Fe3 66.60(2) . .
Fe1 Fe4 Si5 Fe3 131.435(17) . .
Fe2 Fe4 Si5 Fe3 67.800(17) . .
N2 Fe3 Si5 C13 -11.76(15) . .
Fe4 Fe3 Si5 C13 -137.17(9) . .
Fe2 Fe3 Si5 C13 138.09(9) . .
N2 Fe3 Si5 C24 -24.7(6) . .
Fe4 Fe3 Si5 C24 -150.1(6) . .
Fe2 Fe3 Si5 C24 125.1(6) . .
N2 Fe3 Si5 Fe2 -149.85(12) . .
Fe4 Fe3 Si5 Fe2 84.74(2) . .
N2 Fe3 Si5 Fe4 125.41(12) . .
Fe2 Fe3 Si5 Fe4 -84.74(2) . .
P1 Fe2 Si6 C25 -65.46(10) . .
Si5 Fe2 Si6 C25 117.90(9) . .
Fe1 Fe2 Si6 C25 -176.70(9) . .
Fe3 Fe2 Si6 C25 56.29(9) . .
Fe4 Fe2 Si6 C25 119.12(9) . .
P1 Fe2 Si6 C31 62.21(10) . .
Si5 Fe2 Si6 C31 -114.43(9) . .
Fe1 Fe2 Si6 C31 -49.02(9) . .
Fe3 Fe2 Si6 C31 -176.04(9) . .
Fe4 Fe2 Si6 C31 -113.20(9) . .
P1 Fe2 Si6 Fe4 175.41(3) . .
Si5 Fe2 Si6 Fe4 -1.22(3) . .
Fe1 Fe2 Si6 Fe4 64.179(16) . .
Fe3 Fe2 Si6 Fe4 -62.835(17) . .
P2 Fe4 Si6 C25 67.78(10) . .
Si5 Fe4 Si6 C25 -112.03(10) . .
Fe1 Fe4 Si6 C25 -177.47(10) . .
Fe3 Fe4 Si6 C25 -49.71(9) . .
Fe2 Fe4 Si6 C25 -113.23(10) . .
P2 Fe4 Si6 C31 -63.05(9) . .
Si5 Fe4 Si6 C31 117.14(9) . .
Fe1 Fe4 Si6 C31 51.70(9) . .
Fe3 Fe4 Si6 C31 179.47(9) . .
Fe2 Fe4 Si6 C31 115.95(9) . .
P2 Fe4 Si6 Fe2 -179.00(3) . .
Si5 Fe4 Si6 Fe2 1.20(3) . .
Fe1 Fe4 Si6 Fe2 -64.246(16) . .
Fe3 Fe4 Si6 Fe2 63.517(16) . .
C6 Si2 N1 Si1 165.90(15) . .
C5 Si2 N1 Si1 47.2(2) . .
C4 Si2 N1 Si1 -76.89(18) . .
C6 Si2 N1 Fe1 -10.60(19) . .
C5 Si2 N1 Fe1 -129.31(15) . .
C4 Si2 N1 Fe1 106.61(15) . .
C1 Si1 N1 Si2 149.71(15) . .
C2 Si1 N1 Si2 -88.54(18) . .
C3 Si1 N1 Si2 31.8(2) . .
C1 Si1 N1 Fe1 -33.80(18) . .
C2 Si1 N1 Fe1 87.94(17) . .
C3 Si1 N1 Fe1 -151.67(17) . .
Fe4 Fe1 N1 Si2 162.68(6) . .
Fe2 Fe1 N1 Si2 -36.8(2) . .
Fe4 Fe1 N1 Si1 -13.9(2) . .
Fe2 Fe1 N1 Si1 146.57(8) . .
C10 Si4 N2 Si3 65.6(2) . .
C11 Si4 N2 Si3 -55.8(2) . .
C12 Si4 N2 Si3 -174.86(18) . .
C10 Si4 N2 Fe3 -115.53(18) . .
C11 Si4 N2 Fe3 122.98(19) . .
C12 Si4 N2 Fe3 4.0(2) . .
C9 Si3 N2 Si4 117.40(19) . .
C7 Si3 N2 Si4 -3.1(3) . .
C8 Si3 N2 Si4 -121.09(18) . .
C9 Si3 N2 Fe3 -61.52(19) . .
C7 Si3 N2 Fe3 178.0(2) . .
C8 Si3 N2 Fe3 59.99(18) . .
Fe4 Fe3 N2 Si4 179.47(7) . .
Fe2 Fe3 N2 Si4 -26.5(3) . .
Si5 Fe3 N2 Si4 88.59(18) . .
Fe4 Fe3 N2 Si3 -1.6(2) . .
Fe2 Fe3 N2 Si3 152.43(9) . .
Si5 Fe3 N2 Si3 -92.50(17) . .
C24 Si5 C13 C14 -83.8(2) . .
Fe2 Si5 C13 C14 139.7(2) . .
Fe4 Si5 C13 C14 56.5(2) . .
Fe3 Si5 C13 C14 98.1(2) . .
C24 Si5 C13 C18 92.5(2) . .
Fe2 Si5 C13 C18 -44.1(2) . .
Fe4 Si5 C13 C18 -127.31(19) . .
Fe3 Si5 C13 C18 -85.7(2) . .
C18 C13 C14 C15 -1.5(4) . .
Si5 C13 C14 C15 174.9(2) . .
C13 C14 C15 C16 1.9(5) . .
C14 C15 C16 C17 -0.8(5) . .
C15 C16 C17 C18 -0.6(5) . .
C16 C17 C18 C13 1.1(4) . .
C14 C13 C18 C17 0.0(4) . .
Si5 C13 C18 C17 -176.5(2) . .
C24 C19 C20 C21 0.5(5) . .
C19 C20 C21 C22 0.7(5) . .
C20 C21 C22 C23 -0.7(5) . .
C21 C22 C23 C24 -0.4(4) . .
C22 C23 C24 C19 1.5(4) . .
C22 C23 C24 Si5 -177.7(2) . .
C20 C19 C24 C23 -1.5(4) . .
C20 C19 C24 Si5 177.7(2) . .
C13 Si5 C24 C23 -139.8(2) . .
Fe2 Si5 C24 C23 -6.0(2) . .
Fe4 Si5 C24 C23 85.0(2) . .
Fe3 Si5 C24 C23 -127.4(5) . .
C13 Si5 C24 C19 41.0(2) . .
Fe2 Si5 C24 C19 174.84(18) . .
Fe4 Si5 C24 C19 -94.2(2) . .
Fe3 Si5 C24 C19 53.4(7) . .
C31 Si6 C25 C30 48.4(2) . .
Fe2 Si6 C25 C30 -176.25(19) . .
Fe4 Si6 C25 C30 -88.3(2) . .
C31 Si6 C25 C26 -129.2(2) . .
Fe2 Si6 C25 C26 6.2(3) . .
Fe4 Si6 C25 C26 94.2(2) . .
C30 C25 C26 C27 1.2(4) . .
Si6 C25 C26 C27 178.8(2) . .
C25 C26 C27 C28 -0.8(5) . .
C26 C27 C28 C29 0.4(5) . .
C27 C28 C29 C30 -0.4(5) . .
C28 C29 C30 C25 0.8(5) . .
C26 C25 C30 C29 -1.2(4) . .
Si6 C25 C30 C29 -178.9(2) . .
C25 Si6 C31 C36 -126.9(2) . .
Fe2 Si6 C31 C36 98.9(2) . .
Fe4 Si6 C31 C36 12.5(2) . .
C25 Si6 C31 C32 52.9(2) . .
Fe2 Si6 C31 C32 -81.4(2) . .
Fe4 Si6 C31 C32 -167.79(18) . .
C36 C31 C32 C33 -0.8(4) . .
Si6 C31 C32 C33 179.5(2) . .
C31 C32 C33 C34 -0.2(4) . .
C32 C33 C34 C35 0.5(5) . .
C33 C34 C35 C36 0.1(5) . .
C32 C31 C36 C35 1.5(4) . .
Si6 C31 C36 C35 -178.8(2) . .
C34 C35 C36 C31 -1.1(4) . .
C41 P1 C37 C38 -55.3(2) . .
C39 P1 C37 C38 -161.9(2) . .
Fe2 P1 C37 C38 73.0(2) . .
C41 P1 C39 C40 59.5(2) . .
C37 P1 C39 C40 165.6(2) . .
Fe2 P1 C39 C40 -68.4(2) . .
C37 P1 C41 C42 -55.0(3) . .
C39 P1 C41 C42 50.4(3) . .
Fe2 P1 C41 C42 177.09(19) . .
C47 P2 C43 C44 61.6(2) . .
C45 P2 C43 C44 167.4(2) . .
Fe4 P2 C43 C44 -65.0(2) . .
C47 P2 C45 C46 -61.6(2) . .
C43 P2 C45 C46 -167.5(2) . .
Fe4 P2 C45 C46 65.1(2) . .
C43 P2 C47 C48 50.3(3) . .
C45 P2 C47 C48 -52.9(3) . .
Fe4 P2 C47 C48 178.5(2) . .
C56 C49 C50 C51 -26.9(11) . .
C49 C50 C51 C56 27.8(13) . .
C49 C50 C51 C51 -163.0(10) . 3_676
C56 C50 C51 C51 169.3(18) . 3_676
C57 O1 C53 C54 -50.4(9) . .
O1 C53 C54 C55 49.2(7) . .
C53 C54 C55 C57 -40.4(7) . .
C50 C49 C56 C51 30.0(14) . .
C51 C50 C56 C49 150.6(13) . .
C49 C50 C56 C51 -150.6(13) . .
C51 C51 C56 C49 -68(6) 3_676 .
C50 C51 C56 C49 -26.8(12) . .
C51 C51 C56 C50 -41(6) 3_676 .
C53 O1 C57 C55 25.9(9) . .
C54 C55 C57 O1 11.6(7) . .
