#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:18:11 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179684 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/06/7000675.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_7000675
loop_
_publ_author_name
'Chomitz, Wayne A.'
'Arnold, John'
_publ_section_title
;
 Synthesis and characterization of manganese and iron complexes
 supported by multidentate [N2P2] ligands
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              1714
_journal_page_last               1720
_journal_paper_doi               10.1039/b821954k
_journal_year                    2009
_chemical_formula_moiety         'C26 H62 Fe N2 P2 Si2'
_chemical_formula_sum            'C26 H62 Fe N2 P2 Si2'
_chemical_formula_weight         576.75
_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                96.779(2)
_cell_angle_beta                 97.816(2)
_cell_angle_gamma                104.621(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6908(11)
_cell_length_b                   9.9321(13)
_cell_length_c                   21.345(3)
_cell_measurement_reflns_used    2502
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2.5
_cell_volume                     1743.8(4)
_computing_cell_refinement       'Bruker SAINT v7.07'
_computing_data_collection       'Bruker SMART v5.631'
_computing_data_reduction        'Bruker SAINT v7.07'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'ω scans'
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11306
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0700P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                4920
_reflns_number_total             6933
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b821954k.txt
_cod_data_source_block           wac6091xs
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000675
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 0.39469(5) -0.57045(4) -0.27912(2) 0.02371(13) Uani 1 1 d . . .
Si1 Si 0.48478(10) -0.50397(9) -0.14923(4) 0.0270(2) Uani 1 1 d . . .
Si2 Si 0.09081(11) -0.80513(9) -0.38686(4) 0.0359(2) Uani 1 1 d . . .
P1 P 0.51545(9) -0.37932(8) -0.33552(4) 0.02683(19) Uani 1 1 d . . .
P2 P 0.09546(9) -0.19689(8) -0.12655(4) 0.02600(19) Uani 1 1 d . . .
N1 N 0.5403(3) -0.6040(2) -0.20693(12) 0.0263(5) Uani 1 1 d . . .
N2 N 0.4303(3) -0.3830(2) -0.19804(11) 0.0229(5) Uani 1 1 d . . .
C1 C 0.6385(4) -0.7042(3) -0.20058(16) 0.0340(7) Uani 1 1 d . . .
C2 C 0.6234(5) -0.7910(4) -0.26644(18) 0.0509(10) Uani 1 1 d . . .
H2A H 0.5097 -0.8406 -0.2828 0.076 Uiso 1 1 calc R . .
H2B H 0.6861 -0.8598 -0.2627 0.076 Uiso 1 1 calc R . .
H2C H 0.6646 -0.7282 -0.2961 0.076 Uiso 1 1 calc R . .
C3 C 0.8167(4) -0.6263(4) -0.17526(19) 0.0447(9) Uani 1 1 d . . .
H3A H 0.8265 -0.5698 -0.1333 0.067 Uiso 1 1 calc R . .
H3B H 0.8579 -0.5644 -0.2053 0.067 Uiso 1 1 calc R . .
H3C H 0.8795 -0.6950 -0.1711 0.067 Uiso 1 1 calc R . .
C4 C 0.5795(4) -0.8062(4) -0.15516(19) 0.0479(9) Uani 1 1 d . . .
H4A H 0.4658 -0.8569 -0.1708 0.072 Uiso 1 1 calc R . .
H4B H 0.5907 -0.7533 -0.1123 0.072 Uiso 1 1 calc R . .
H4C H 0.6442 -0.8739 -0.1533 0.072 Uiso 1 1 calc R . .
C5 C 0.6401(4) -0.4067(4) -0.07777(16) 0.0437(9) Uani 1 1 d . . .
H5A H 0.5983 -0.4270 -0.0385 0.065 Uiso 1 1 calc R . .
H5B H 0.6645 -0.3052 -0.0788 0.065 Uiso 1 1 calc R . .
H5C H 0.7388 -0.4372 -0.0787 0.065 Uiso 1 1 calc R . .
C6 C 0.3010(4) -0.5934(3) -0.11757(16) 0.0363(8) Uani 1 1 d . . .
H6A H 0.3231 -0.5747 -0.0706 0.054 Uiso 1 1 calc R . .
H6B H 0.2732 -0.6952 -0.1323 0.054 Uiso 1 1 calc R . .
H6C H 0.2106 -0.5570 -0.1333 0.054 Uiso 1 1 calc R . .
C7 C 0.5705(3) -0.2686(3) -0.20589(14) 0.0279(7) Uani 1 1 d . . .
H7A H 0.6697 -0.3002 -0.1977 0.034 Uiso 1 1 calc R . .
H7B H 0.5823 -0.1852 -0.1734 0.034 Uiso 1 1 calc R . .
C8 C 0.5554(4) -0.2252(3) -0.27272(14) 0.0302(7) Uani 1 1 d . . .
H8A H 0.6567 -0.1557 -0.2763 0.036 Uiso 1 1 calc R . .
H8B H 0.4664 -0.1798 -0.2787 0.036 Uiso 1 1 calc R . .
C9 C 0.7118(4) -0.3680(4) -0.36165(15) 0.0353(8) Uani 1 1 d . . .
H9A H 0.7521 -0.2739 -0.3749 0.042 Uiso 1 1 calc R . .
C10 C 0.8343(4) -0.3850(4) -0.30725(17) 0.0457(9) Uani 1 1 d . . .
H10A H 0.9378 -0.3787 -0.3218 0.069 Uiso 1 1 calc R . .
H10B H 0.7955 -0.4771 -0.2940 0.069 Uiso 1 1 calc R . .
H10C H 0.8488 -0.3103 -0.2709 0.069 Uiso 1 1 calc R . .
C11 C 0.6897(5) -0.4836(5) -0.41896(18) 0.0559(11) Uani 1 1 d . . .
H11A H 0.7935 -0.4774 -0.4331 0.084 Uiso 1 1 calc R . .
H11B H 0.6119 -0.4712 -0.4541 0.084 Uiso 1 1 calc R . .
H11C H 0.6495 -0.5761 -0.4064 0.084 Uiso 1 1 calc R . .
C12 C 0.3902(4) -0.3359(3) -0.40332(16) 0.0355(8) Uani 1 1 d . . .
H12A H 0.3701 -0.4151 -0.4396 0.043 Uiso 1 1 calc R . .
C13 C 0.4703(4) -0.2008(4) -0.42780(18) 0.0502(10) Uani 1 1 d . . .
H13A H 0.3969 -0.1864 -0.4639 0.075 Uiso 1 1 calc R . .
H13B H 0.5706 -0.2095 -0.4418 0.075 Uiso 1 1 calc R . .
H13C H 0.4945 -0.1203 -0.3933 0.075 Uiso 1 1 calc R . .
C14 C 0.2249(4) -0.3322(4) -0.38704(17) 0.0412(8) Uani 1 1 d . . .
H14A H 0.1599 -0.3103 -0.4237 0.062 Uiso 1 1 calc R . .
H14B H 0.2393 -0.2596 -0.3498 0.062 Uiso 1 1 calc R . .
H14C H 0.1698 -0.4242 -0.3773 0.062 Uiso 1 1 calc R . .
C15 C 0.2825(3) -0.3377(3) -0.19315(14) 0.0251(6) Uani 1 1 d . . .
H15A H 0.1927 -0.4221 -0.1932 0.030 Uiso 1 1 calc R . .
H15B H 0.2550 -0.2963 -0.2317 0.030 Uiso 1 1 calc R . .
C16 C 0.2939(3) -0.2304(3) -0.13368(14) 0.0278(7) Uani 1 1 d . . .
H16A H 0.3730 -0.1407 -0.1361 0.033 Uiso 1 1 calc R . .
H16B H 0.3334 -0.2661 -0.0950 0.033 Uiso 1 1 calc R . .
C17 C 0.1148(4) -0.1556(3) -0.03786(15) 0.0325(7) Uani 1 1 d . . .
H17A H 0.0183 -0.1231 -0.0297 0.039 Uiso 1 1 calc R . .
C18 C 0.1018(4) -0.2913(4) -0.00901(16) 0.0418(8) Uani 1 1 d . . .
H18A H 0.1117 -0.2698 0.0376 0.063 Uiso 1 1 calc R . .
H18B H 0.1885 -0.3323 -0.0194 0.063 Uiso 1 1 calc R . .
H18C H -0.0030 -0.3587 -0.0268 0.063 Uiso 1 1 calc R . .
C19 C 0.2625(4) -0.0388(4) -0.00324(16) 0.0460(9) Uani 1 1 d . . .
H19A H 0.2602 -0.0259 0.0428 0.069 Uiso 1 1 calc R . .
H19B H 0.2616 0.0492 -0.0195 0.069 Uiso 1 1 calc R . .
H19C H 0.3608 -0.0648 -0.0108 0.069 Uiso 1 1 calc R . .
C20 C 0.1270(4) -0.0200(3) -0.15037(16) 0.0345(8) Uani 1 1 d . . .
H20A H 0.2287 0.0440 -0.1239 0.041 Uiso 1 1 calc R . .
C21 C 0.1433(5) -0.0279(4) -0.22102(17) 0.0500(10) Uani 1 1 d . . .
H21A H 0.1605 0.0665 -0.2329 0.075 Uiso 1 1 calc R . .
H21B H 0.0445 -0.0909 -0.2474 0.075 Uiso 1 1 calc R . .
H21C H 0.2354 -0.0643 -0.2281 0.075 Uiso 1 1 calc R . .
C22 C -0.0141(4) 0.0393(4) -0.1381(2) 0.0568(11) Uani 1 1 d . . .
H22A H 0.0031 0.1330 -0.1507 0.085 Uiso 1 1 calc R . .
H22B H -0.0212 0.0465 -0.0924 0.085 Uiso 1 1 calc R . .
H22C H -0.1147 -0.0235 -0.1632 0.085 Uiso 1 1 calc R . .
C23 C 0.1555(3) -0.6796(3) -0.31155(14) 0.0285(7) Uani 1 1 d . . .
H23A H 0.1185 -0.7320 -0.2772 0.034 Uiso 1 1 calc R . .
H23B H 0.0943 -0.6084 -0.3151 0.034 Uiso 1 1 calc R . .
C24 C 0.1077(8) -0.7147(5) -0.4573(2) 0.097(2) Uani 1 1 d . . .
H24A H 0.2188 -0.6568 -0.4540 0.145 Uiso 1 1 calc R . .
H24B H 0.0342 -0.6544 -0.4590 0.145 Uiso 1 1 calc R . .
H24C H 0.0789 -0.7849 -0.4963 0.145 Uiso 1 1 calc R . .
C25 C -0.1230(6) -0.9130(7) -0.3971(3) 0.138(3) Uani 1 1 d . . .
H25A H -0.1379 -0.9622 -0.3603 0.207 Uiso 1 1 calc R . .
H25B H -0.1487 -0.9821 -0.4364 0.207 Uiso 1 1 calc R . .
H25C H -0.1948 -0.8512 -0.4000 0.207 Uiso 1 1 calc R . .
C26 C 0.2136(8) -0.9311(6) -0.3928(2) 0.101(2) Uani 1 1 d . . .
H26A H 0.2075 -0.9829 -0.3565 0.151 Uiso 1 1 calc R . .
H26B H 0.3262 -0.8798 -0.3923 0.151 Uiso 1 1 calc R . .
H26C H 0.1726 -0.9976 -0.4329 0.151 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'
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
_geom_angle_publ_flag
N1 Fe1 C23 126.78(11) . . ?
N1 Fe1 N2 74.28(9) . . ?
C23 Fe1 N2 113.49(10) . . ?
N1 Fe1 P1 115.46(7) . . ?
C23 Fe1 P1 117.76(9) . . ?
N2 Fe1 P1 81.76(6) . . ?
N1 Fe1 Si1 37.95(7) . . ?
C23 Fe1 Si1 115.58(9) . . ?
N2 Fe1 Si1 40.51(6) . . ?
P1 Fe1 Si1 112.89(3) . . ?
N1 Si1 N2 96.88(11) . . ?
N1 Si1 C6 115.74(14) . . ?
N2 Si1 C6 107.78(13) . . ?
N1 Si1 C5 118.70(15) . . ?
N2 Si1 C5 110.40(14) . . ?
C6 Si1 C5 106.55(16) . . ?
N1 Si1 Fe1 45.92(8) . . ?
N2 Si1 Fe1 57.19(8) . . ?
C6 Si1 Fe1 104.09(11) . . ?
C5 Si1 Fe1 149.30(12) . . ?
C23 Si2 C26 112.40(18) . . ?
C23 Si2 C24 111.71(18) . . ?
C26 Si2 C24 106.4(3) . . ?
C23 Si2 C25 112.92(19) . . ?
C26 Si2 C25 106.3(3) . . ?
C24 Si2 C25 106.7(3) . . ?
C8 P1 C9 104.55(15) . . ?
C8 P1 C12 103.85(15) . . ?
C9 P1 C12 104.52(15) . . ?
C8 P1 Fe1 101.09(10) . . ?
C9 P1 Fe1 120.87(11) . . ?
C12 P1 Fe1 119.54(11) . . ?
C20 P2 C16 100.72(14) . . ?
C20 P2 C17 102.13(15) . . ?
C16 P2 C17 100.95(13) . . ?
C1 N1 Si1 129.3(2) . . ?
C1 N1 Fe1 133.4(2) . . ?
Si1 N1 Fe1 96.13(11) . . ?
C15 N2 C7 114.1(2) . . ?
C15 N2 Si1 120.66(18) . . ?
C7 N2 Si1 113.37(18) . . ?
C15 N2 Fe1 113.64(16) . . ?
C7 N2 Fe1 108.06(17) . . ?
Si1 N2 Fe1 82.30(9) . . ?
N1 C1 C4 111.4(3) . . ?
N1 C1 C2 108.7(3) . . ?
C4 C1 C2 107.9(3) . . ?
N1 C1 C3 110.9(3) . . ?
C4 C1 C3 108.6(3) . . ?
C2 C1 C3 109.3(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 113.4(2) . . ?
N2 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
N2 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 P1 110.78(19) . . ?
C7 C8 H8A 109.5 . . ?
P1 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
P1 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C11 109.8(3) . . ?
C10 C9 P1 110.4(2) . . ?
C11 C9 P1 109.3(2) . . ?
C10 C9 H9A 109.1 . . ?
C11 C9 H9A 109.1 . . ?
P1 C9 H9A 109.1 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C12 C13 111.0(3) . . ?
C14 C12 P1 110.7(2) . . ?
C13 C12 P1 114.7(2) . . ?
C14 C12 H12A 106.7 . . ?
C13 C12 H12A 106.7 . . ?
P1 C12 H12A 106.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C16 115.0(2) . . ?
N2 C15 H15A 108.5 . . ?
C16 C15 H15A 108.5 . . ?
N2 C15 H15B 108.5 . . ?
C16 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 P2 111.81(19) . . ?
C15 C16 H16A 109.3 . . ?
P2 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
P2 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C19 C17 C18 111.2(3) . . ?
C19 C17 P2 116.4(2) . . ?
C18 C17 P2 109.4(2) . . ?
C19 C17 H17A 106.4 . . ?
C18 C17 H17A 106.4 . . ?
P2 C17 H17A 106.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 110.3(3) . . ?
C21 C20 P2 110.3(2) . . ?
C22 C20 P2 109.7(2) . . ?
C21 C20 H20A 108.8 . . ?
C22 C20 H20A 108.8 . . ?
P2 C20 H20A 108.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 Fe1 121.92(16) . . ?
Si2 C23 H23A 106.8 . . ?
Fe1 C23 H23A 106.8 . . ?
Si2 C23 H23B 106.8 . . ?
Fe1 C23 H23B 106.8 . . ?
H23A C23 H23B 106.7 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.972(2) . ?
Fe1 C23 2.066(3) . ?
Fe1 N2 2.315(2) . ?
Fe1 P1 2.4560(9) . ?
Fe1 Si1 2.7298(10) . ?
Si1 N1 1.688(3) . ?
Si1 N2 1.789(2) . ?
Si1 C6 1.875(3) . ?
Si1 C5 1.875(3) . ?
Si2 C23 1.839(3) . ?
Si2 C26 1.842(5) . ?
Si2 C24 1.844(4) . ?
Si2 C25 1.865(5) . ?
P1 C8 1.839(3) . ?
P1 C9 1.847(3) . ?
P1 C12 1.850(3) . ?
P2 C20 1.851(3) . ?
P2 C16 1.860(3) . ?
P2 C17 1.864(3) . ?
N1 C1 1.473(4) . ?
N2 C15 1.477(3) . ?
N2 C7 1.485(3) . ?
C1 C4 1.528(4) . ?
C1 C2 1.531(5) . ?
C1 C3 1.536(4) . ?
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 C8 1.537(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.521(5) . ?
C9 C11 1.531(5) . ?
C9 H9A 1.0000 . ?
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 C14 1.531(4) . ?
C12 C13 1.533(4) . ?
C12 H12A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.533(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C19 1.526(4) . ?
C17 C18 1.532(5) . ?
C17 H17A 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.528(5) . ?
C20 C22 1.528(4) . ?
C20 H20A 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C23 Fe1 Si1 N1 117.75(15) . . . . ?
N2 Fe1 Si1 N1 -145.36(15) . . . . ?
P1 Fe1 Si1 N1 -102.56(12) . . . . ?
N1 Fe1 Si1 N2 145.36(15) . . . . ?
C23 Fe1 Si1 N2 -96.89(13) . . . . ?
P1 Fe1 Si1 N2 42.81(9) . . . . ?
N1 Fe1 Si1 C6 -112.35(16) . . . . ?
C23 Fe1 Si1 C6 5.40(14) . . . . ?
N2 Fe1 Si1 C6 102.28(14) . . . . ?
P1 Fe1 Si1 C6 145.09(11) . . . . ?
N1 Fe1 Si1 C5 71.2(3) . . . . ?
C23 Fe1 Si1 C5 -171.0(3) . . . . ?
N2 Fe1 Si1 C5 -74.1(3) . . . . ?
P1 Fe1 Si1 C5 -31.3(2) . . . . ?
N1 Fe1 P1 C8 -66.02(13) . . . . ?
C23 Fe1 P1 C8 114.40(14) . . . . ?
N2 Fe1 P1 C8 2.14(12) . . . . ?
Si1 Fe1 P1 C8 -24.35(11) . . . . ?
N1 Fe1 P1 C9 48.53(15) . . . . ?
C23 Fe1 P1 C9 -131.06(16) . . . . ?
N2 Fe1 P1 C9 116.68(14) . . . . ?
Si1 Fe1 P1 C9 90.19(13) . . . . ?
N1 Fe1 P1 C12 -179.06(14) . . . . ?
C23 Fe1 P1 C12 1.36(16) . . . . ?
N2 Fe1 P1 C12 -110.90(14) . . . . ?
Si1 Fe1 P1 C12 -137.39(13) . . . . ?
N2 Si1 N1 C1 162.6(2) . . . . ?
C6 Si1 N1 C1 -83.8(3) . . . . ?
C5 Si1 N1 C1 44.8(3) . . . . ?
Fe1 Si1 N1 C1 -168.6(3) . . . . ?
N2 Si1 N1 Fe1 -28.76(12) . . . . ?
C6 Si1 N1 Fe1 84.80(15) . . . . ?
C5 Si1 N1 Fe1 -146.56(14) . . . . ?
C23 Fe1 N1 C1 82.6(3) . . . . ?
N2 Fe1 N1 C1 -169.6(3) . . . . ?
P1 Fe1 N1 C1 -96.9(3) . . . . ?
Si1 Fe1 N1 C1 167.9(3) . . . . ?
C23 Fe1 N1 Si1 -85.30(15) . . . . ?
N2 Fe1 N1 Si1 22.55(10) . . . . ?
P1 Fe1 N1 Si1 95.16(10) . . . . ?
N1 Si1 N2 C15 137.3(2) . . . . ?
C6 Si1 N2 C15 17.4(2) . . . . ?
C5 Si1 N2 C15 -98.6(2) . . . . ?
Fe1 Si1 N2 C15 113.0(2) . . . . ?
N1 Si1 N2 C7 -82.1(2) . . . . ?
C6 Si1 N2 C7 158.0(2) . . . . ?
C5 Si1 N2 C7 42.0(2) . . . . ?
Fe1 Si1 N2 C7 -106.40(19) . . . . ?
N1 Si1 N2 Fe1 24.28(10) . . . . ?
C6 Si1 N2 Fe1 -95.60(12) . . . . ?
C5 Si1 N2 Fe1 148.40(13) . . . . ?
N1 Fe1 N2 C15 -141.5(2) . . . . ?
C23 Fe1 N2 C15 -17.7(2) . . . . ?
P1 Fe1 N2 C15 99.07(18) . . . . ?
Si1 Fe1 N2 C15 -120.2(2) . . . . ?
N1 Fe1 N2 C7 90.86(18) . . . . ?
C23 Fe1 N2 C7 -145.37(18) . . . . ?
P1 Fe1 N2 C7 -28.62(17) . . . . ?
Si1 Fe1 N2 C7 112.1(2) . . . . ?
N1 Fe1 N2 Si1 -21.29(9) . . . . ?
C23 Fe1 N2 Si1 102.48(11) . . . . ?
P1 Fe1 N2 Si1 -140.76(8) . . . . ?
Si1 N1 C1 C4 49.0(4) . . . . ?
Fe1 N1 C1 C4 -115.3(3) . . . . ?
Si1 N1 C1 C2 167.8(2) . . . . ?
Fe1 N1 C1 C2 3.4(4) . . . . ?
Si1 N1 C1 C3 -72.0(3) . . . . ?
Fe1 N1 C1 C3 123.6(3) . . . . ?
C15 N2 C7 C8 -72.9(3) . . . . ?
Si1 N2 C7 C8 143.8(2) . . . . ?
Fe1 N2 C7 C8 54.6(3) . . . . ?
N2 C7 C8 P1 -53.6(3) . . . . ?
C9 P1 C8 C7 -102.4(2) . . . . ?
C12 P1 C8 C7 148.2(2) . . . . ?
Fe1 P1 C8 C7 23.8(2) . . . . ?
C8 P1 C9 C10 64.7(3) . . . . ?
C12 P1 C9 C10 173.5(2) . . . . ?
Fe1 P1 C9 C10 -48.0(3) . . . . ?
C8 P1 C9 C11 -174.4(2) . . . . ?
C12 P1 C9 C11 -65.5(3) . . . . ?
Fe1 P1 C9 C11 72.9(3) . . . . ?
C8 P1 C12 C14 -67.2(3) . . . . ?
C9 P1 C12 C14 -176.6(2) . . . . ?
Fe1 P1 C12 C14 44.3(3) . . . . ?
C8 P1 C12 C13 59.3(3) . . . . ?
C9 P1 C12 C13 -50.1(3) . . . . ?
Fe1 P1 C12 C13 170.8(2) . . . . ?
C7 N2 C15 C16 -64.9(3) . . . . ?
Si1 N2 C15 C16 75.5(3) . . . . ?
Fe1 N2 C15 C16 170.60(19) . . . . ?
N2 C15 C16 P2 -172.93(19) . . . . ?
C20 P2 C16 C15 -105.7(2) . . . . ?
C17 P2 C16 C15 149.5(2) . . . . ?
C20 P2 C17 C19 -49.5(3) . . . . ?
C16 P2 C17 C19 54.1(3) . . . . ?
C20 P2 C17 C18 -176.6(2) . . . . ?
C16 P2 C17 C18 -73.0(2) . . . . ?
C16 P2 C20 C21 66.9(3) . . . . ?
C17 P2 C20 C21 170.7(2) . . . . ?
C16 P2 C20 C22 -171.3(3) . . . . ?
C17 P2 C20 C22 -67.5(3) . . . . ?
C26 Si2 C23 Fe1 49.0(3) . . . . ?
C24 Si2 C23 Fe1 -70.5(3) . . . . ?
C25 Si2 C23 Fe1 169.2(3) . . . . ?
N1 Fe1 C23 Si2 -106.88(18) . . . . ?
N2 Fe1 C23 Si2 165.64(14) . . . . ?
P1 Fe1 C23 Si2 72.66(19) . . . . ?
Si1 Fe1 C23 Si2 -149.68(13) . . . . ?
