#------------------------------------------------------------------------------
#$Date: 2019-11-08 01:06:03 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224412 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/95/7049574.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_7049574
loop_
_publ_author_name
'Weller, Stefan'
'Schlindwein, Simon H.'
'Feil, Christoph M.'
'Kelemen, Zsolt'
'Buzsáki, Dániel'
'Nyulászi, László'
'Isenberg, Stefan'
'Pietschnig, Rudolf'
'Nieger, Martin'
'Gudat, Dietrich'
_publ_section_title
;
 Controllable access to P-functional [3]ferrocenophane and
 [4]ferrocenophane frameworks.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6236
_journal_page_last               6247
_journal_paper_doi               10.1039/c9dt00892f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C44 H76 Fe2 N4 P4 Si4, C6 H14'
_chemical_formula_sum            'C50 H90 Fe2 N4 P4 Si4'
_chemical_formula_weight         1095.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-24 deposited with the CCDC.    2019-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                107.355(4)
_cell_angle_beta                 102.966(4)
_cell_angle_gamma                98.309(4)
_cell_formula_units_Z            1
_cell_length_a                   9.8345(6)
_cell_length_b                   12.3291(7)
_cell_length_c                   12.8154(8)
_cell_measurement_reflns_used    5232
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      3.0
_cell_volume                     1407.48(16)
_computing_cell_refinement       'Bruker ApexII Software Suite, 2008'
_computing_data_collection       'Bruker ApexII Software Suite, 2008'
_computing_data_reduction        'Bruker ApexII Software Suite, 2008'
_computing_molecular_graphics    'SHELXS plus XP (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24921
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.457
_diffrn_reflns_theta_min         1.736
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  0.7357
_exptl_absorpt_correction_T_min  0.6755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       blocks
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         7025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0357P)²+0.5315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0863
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5269
_reflns_number_total             7025
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00892f2.cif
_cod_data_source_block           g83_mn
_cod_depositor_comments
'Adding full bibliography for 7049574--7049580.cif.'
_cod_original_cell_volume        1407.48(15)
_cod_database_code               7049574
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.801
_shelx_estimated_absorpt_t_max   0.942
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Fe1 Fe 0.76954(3) 0.50684(2) 0.81492(2) 0.01167(8) Uani 1 1 d . .
P1 P 0.43073(6) 0.57023(5) 0.92814(4) 0.01659(12) Uani 1 1 d . .
Si1 Si 0.41866(6) 0.73005(5) 0.80088(5) 0.01402(12) Uani 1 1 d . .
N3 N 0.51188(18) 0.63370(15) 0.84979(14) 0.0146(4) Uani 1 1 d . .
C4 C 0.6542(2) 0.63435(17) 0.84126(17) 0.0143(4) Uani 1 1 d . .
C5 C 0.6928(2) 0.61655(18) 0.73777(18) 0.0176(4) Uani 1 1 d . .
H5 H 0.6282 0.5932 0.6636 0.021 Uiso 1 1 calc R U
C6 C 0.8443(2) 0.63967(19) 0.76455(19) 0.0196(5) Uani 1 1 d . .
H6 H 0.8989 0.6357 0.7116 0.024 Uiso 1 1 calc R U
C7 C 0.9000(2) 0.66976(18) 0.88387(18) 0.0187(4) Uani 1 1 d . .
H7 H 0.9986 0.6889 0.9248 0.022 Uiso 1 1 calc R U
C8 C 0.7833(2) 0.66640(17) 0.93206(17) 0.0160(4) Uani 1 1 d . .
H8 H 0.7900 0.6826 1.0105 0.019 Uiso 1 1 calc R U
C9 C 0.5508(2) 0.84193(19) 0.78219(19) 0.0226(5) Uani 1 1 d . .
H9A H 0.5013 0.8961 0.7551 0.034 Uiso 1 1 calc R U
H9B H 0.6230 0.8851 0.8553 0.034 Uiso 1 1 calc R U
H9C H 0.5977 0.8034 0.7263 0.034 Uiso 1 1 calc R U
C10 C 0.3368(2) 0.8085(2) 0.91090(19) 0.0241(5) Uani 1 1 d . .
H10A H 0.2855 0.8615 0.8834 0.036 Uiso 1 1 calc R U
H10B H 0.2697 0.7517 0.9254 0.036 Uiso 1 1 calc R U
H10C H 0.4124 0.8534 0.9817 0.036 Uiso 1 1 calc R U
C11 C 0.2721(2) 0.64815(19) 0.66322(18) 0.0196(5) Uani 1 1 d . .
C12 C 0.1897(3) 0.7344(2) 0.6285(2) 0.0367(7) Uani 1 1 d . .
H12A H 0.1493 0.7721 0.6895 0.055 Uiso 1 1 calc R U
H12B H 0.2551 0.7938 0.6157 0.055 Uiso 1 1 calc R U
H12C H 0.1121 0.6924 0.5583 0.055 Uiso 1 1 calc R U
C13 C 0.1678(3) 0.5532(2) 0.6785(2) 0.0289(5) Uani 1 1 d . .
H13A H 0.1267 0.5887 0.7398 0.043 Uiso 1 1 calc R U
H13B H 0.0908 0.5138 0.6073 0.043 Uiso 1 1 calc R U
H13C H 0.2191 0.4963 0.6982 0.043 Uiso 1 1 calc R U
C14 C 0.3343(3) 0.5902(2) 0.56720(19) 0.0307(6) Uani 1 1 d . .
H14A H 0.4015 0.6498 0.5561 0.046 Uiso 1 1 calc R U
H14B H 0.3847 0.5332 0.5874 0.046 Uiso 1 1 calc R U
H14C H 0.2565 0.5507 0.4966 0.046 Uiso 1 1 calc R U
P2 P 0.42475(6) 0.38165(5) 0.89855(4) 0.01691(12) Uani 1 1 d . .
Si2 Si 0.40343(6) 0.17092(5) 0.71190(4) 0.01336(12) Uani 1 1 d . .
N15 N 0.50600(18) 0.31186(14) 0.80211(13) 0.0149(4) Uani 1 1 d . .
C16 C 0.6500(2) 0.34846(17) 0.80053(16) 0.0145(4) Uani 1 1 d . .
C17 C 0.7782(2) 0.38308(17) 0.89244(17) 0.0148(4) Uani 1 1 d . .
H17 H 0.7835 0.3951 0.9701 0.018 Uiso 1 1 calc R U
C18 C 0.8964(2) 0.39634(18) 0.84736(18) 0.0178(4) Uani 1 1 d . .
H18 H 0.9947 0.4184 0.8897 0.021 Uiso 1 1 calc R U
C19 C 0.8429(2) 0.37111(18) 0.72841(18) 0.0189(5) Uani 1 1 d . .
H19 H 0.8988 0.3726 0.6770 0.023 Uiso 1 1 calc R U
C20 C 0.6911(2) 0.34325(18) 0.69960(17) 0.0172(4) Uani 1 1 d . .
H20 H 0.6276 0.3243 0.6257 0.021 Uiso 1 1 calc R U
C21 C 0.5274(2) 0.08571(19) 0.65393(18) 0.0203(5) Uani 1 1 d . .
H21A H 0.4733 0.0072 0.6036 0.030 Uiso 1 1 calc R U
H21B H 0.5739 0.1249 0.6107 0.030 Uiso 1 1 calc R U
H21C H 0.6005 0.0800 0.7169 0.030 Uiso 1 1 calc R U
C22 C 0.3227(2) 0.09520(19) 0.79734(18) 0.0211(5) Uani 1 1 d . .
H22A H 0.2661 0.0173 0.7474 0.032 Uiso 1 1 calc R U
H22B H 0.3991 0.0880 0.8571 0.032 Uiso 1 1 calc R U
H22C H 0.2606 0.1406 0.8324 0.032 Uiso 1 1 calc R U
C23 C 0.2559(2) 0.17626(19) 0.59153(18) 0.0211(5) Uani 1 1 d . .
C24 C 0.1935(3) 0.0517(2) 0.5056(2) 0.0327(6) Uani 1 1 d . .
H24A H 0.1557 0.0013 0.5438 0.049 Uiso 1 1 calc R U
H24B H 0.1160 0.0527 0.4429 0.049 Uiso 1 1 calc R U
H24C H 0.2689 0.0217 0.4754 0.049 Uiso 1 1 calc R U
C25 C 0.1344(2) 0.2216(2) 0.6346(2) 0.0291(5) Uani 1 1 d . .
H25A H 0.0967 0.1722 0.6738 0.044 Uiso 1 1 calc R U
H25B H 0.1711 0.3020 0.6877 0.044 Uiso 1 1 calc R U
H25C H 0.0575 0.2196 0.5699 0.044 Uiso 1 1 calc R U
C26 C 0.3142(3) 0.2535(3) 0.5306(2) 0.0408(7) Uani 1 1 d . .
H26A H 0.3919 0.2247 0.5029 0.061 Uiso 1 1 calc R U
H26B H 0.2372 0.2514 0.4659 0.061 Uiso 1 1 calc R U
H26C H 0.3508 0.3339 0.5837 0.061 Uiso 1 1 calc R U
C1L C 0.9079(3) 1.0858(2) 0.8280(2) 0.0337(6) Uani 1 1 d . .
H1L1 H 0.8550 1.0710 0.7488 0.050 Uiso 1 1 calc R U
H1L2 H 0.8447 1.1040 0.8769 0.050 Uiso 1 1 calc R U
H1L3 H 0.9901 1.1520 0.8525 0.050 Uiso 1 1 calc R U
C2L C 0.9600(3) 0.9789(2) 0.8372(2) 0.0288(6) Uani 1 1 d . .
H2L1 H 1.0217 0.9601 0.7860 0.035 Uiso 1 1 calc R U
H2L2 H 0.8764 0.9122 0.8104 0.035 Uiso 1 1 calc R U
C3L C 1.0442(2) 0.9927(2) 0.9577(2) 0.0248(5) Uani 1 1 d . .
H3L1 H 1.0846 0.9232 0.9549 0.030 Uiso 1 1 calc R U
H3L2 H 1.1253 1.0615 0.9857 0.030 Uiso 1 1 calc R U
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
C20 Fe1 C5 106.55(9) . .
C20 Fe1 C6 119.89(9) . .
C5 Fe1 C6 40.79(8) . .
C20 Fe1 C7 155.40(8) . .
C5 Fe1 C7 68.58(9) . .
C6 Fe1 C7 40.69(9) . .
C20 Fe1 C19 40.86(8) . .
C5 Fe1 C19 120.61(9) . .
C6 Fe1 C19 103.69(9) . .
C7 Fe1 C19 119.32(9) . .
C20 Fe1 C18 68.52(9) . .
C5 Fe1 C18 156.38(8) . .
C6 Fe1 C18 120.10(9) . .
C7 Fe1 C18 105.79(9) . .
C19 Fe1 C18 40.61(8) . .
C20 Fe1 C8 162.05(8) . .
C5 Fe1 C8 68.63(8) . .
C6 Fe1 C8 68.51(8) . .
C7 Fe1 C8 40.67(8) . .
C19 Fe1 C8 156.69(9) . .
C18 Fe1 C8 122.93(8) . .
C20 Fe1 C17 68.55(8) . .
C5 Fe1 C17 161.21(8) . .
C6 Fe1 C17 157.64(9) . .
C7 Fe1 C17 123.56(8) . .
C19 Fe1 C17 68.35(8) . .
C18 Fe1 C17 40.50(8) . .
C8 Fe1 C17 110.13(8) . .
C20 Fe1 C4 124.62(9) . .
C5 Fe1 C4 40.71(8) . .
C6 Fe1 C4 68.39(8) . .
C7 Fe1 C4 68.33(8) . .
C19 Fe1 C4 158.71(8) . .
C18 Fe1 C4 160.47(8) . .
C8 Fe1 C4 40.65(8) . .
C17 Fe1 C4 126.12(8) . .
C20 Fe1 C16 40.79(8) . .
C5 Fe1 C16 124.06(9) . .
C6 Fe1 C16 157.82(9) . .
C7 Fe1 C16 161.29(8) . .
C19 Fe1 C16 68.45(8) . .
C18 Fe1 C16 68.20(8) . .
C8 Fe1 C16 126.56(8) . .
C17 Fe1 C16 40.56(8) . .
C4 Fe1 C16 111.07(8) . .
N3 P1 P2 109.90(7) . 2_667
N3 P1 P2 117.64(6) . .
P2 P1 P2 90.76(3) 2_667 .
N3 Si1 C9 108.22(9) . .
N3 Si1 C10 109.88(9) . .
C9 Si1 C10 107.33(11) . .
N3 Si1 C11 111.16(9) . .
C9 Si1 C11 111.22(10) . .
C10 Si1 C11 108.95(10) . .
C4 N3 P1 126.19(13) . .
C4 N3 Si1 119.07(13) . .
P1 N3 Si1 113.42(9) . .
C5 C4 N3 124.12(18) . .
C5 C4 C8 107.71(18) . .
N3 C4 C8 127.73(18) . .
C5 C4 Fe1 68.66(11) . .
N3 C4 Fe1 133.19(14) . .
C8 C4 Fe1 69.40(11) . .
C6 C5 C4 108.15(18) . .
C6 C5 Fe1 69.61(12) . .
C4 C5 Fe1 70.63(11) . .
C6 C5 H5 125.9 . .
C4 C5 H5 125.9 . .
Fe1 C5 H5 125.4 . .
C7 C6 C5 108.11(18) . .
C7 C6 Fe1 69.79(12) . .
C5 C6 Fe1 69.60(12) . .
C7 C6 H6 125.9 . .
C5 C6 H6 125.9 . .
Fe1 C6 H6 126.2 . .
C6 C7 C8 108.34(19) . .
C6 C7 Fe1 69.51(12) . .
C8 C7 Fe1 70.23(12) . .
C6 C7 H7 125.8 . .
C8 C7 H7 125.8 . .
Fe1 C7 H7 126.0 . .
C7 C8 C4 107.68(18) . .
C7 C8 Fe1 69.09(12) . .
C4 C8 Fe1 69.94(11) . .
C7 C8 H8 126.2 . .
C4 C8 H8 126.2 . .
Fe1 C8 H8 126.4 . .
Si1 C9 H9A 109.5 . .
Si1 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
Si1 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
Si1 C10 H10A 109.5 . .
Si1 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
Si1 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C14 C11 C13 108.26(19) . .
C14 C11 C12 108.7(2) . .
C13 C11 C12 109.0(2) . .
C14 C11 Si1 111.22(15) . .
C13 C11 Si1 110.65(15) . .
C12 C11 Si1 108.94(15) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N15 P2 P1 109.03(7) . 2_667
N15 P2 P1 117.87(7) . .
P1 P2 P1 89.24(3) 2_667 .
N15 Si2 C21 107.81(9) . .
N15 Si2 C22 109.57(9) . .
C21 Si2 C22 107.66(10) . .
N15 Si2 C23 112.36(9) . .
C21 Si2 C23 110.20(10) . .
C22 Si2 C23 109.12(10) . .
C16 N15 P2 126.46(13) . .
C16 N15 Si2 119.80(13) . .
P2 N15 Si2 113.01(10) . .
C20 C16 C17 107.40(18) . .
C20 C16 N15 124.10(18) . .
C17 C16 N15 128.14(18) . .
C20 C16 Fe1 68.26(12) . .
C17 C16 Fe1 69.48(11) . .
N15 C16 Fe1 132.70(14) . .
C18 C17 C16 107.99(18) . .
C18 C17 Fe1 69.35(12) . .
C16 C17 Fe1 69.97(11) . .
C18 C17 H17 126.0 . .
C16 C17 H17 126.0 . .
Fe1 C17 H17 126.3 . .
C19 C18 C17 108.33(18) . .
C19 C18 Fe1 69.40(12) . .
C17 C18 Fe1 70.15(12) . .
C19 C18 H18 125.8 . .
C17 C18 H18 125.8 . .
Fe1 C18 H18 126.2 . .
C18 C19 C20 107.90(18) . .
C18 C19 Fe1 69.99(12) . .
C20 C19 Fe1 69.17(12) . .
C18 C19 H19 126.0 . .
C20 C19 H19 126.0 . .
Fe1 C19 H19 126.4 . .
C19 C20 C16 108.35(18) . .
C19 C20 Fe1 69.98(12) . .
C16 C20 Fe1 70.94(11) . .
C19 C20 H20 125.8 . .
C16 C20 H20 125.8 . .
Fe1 C20 H20 124.8 . .
Si2 C21 H21A 109.5 . .
Si2 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
Si2 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
Si2 C22 H22A 109.5 . .
Si2 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
Si2 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C26 C23 C25 109.3(2) . .
C26 C23 C24 108.7(2) . .
C25 C23 C24 108.07(19) . .
C26 C23 Si2 110.86(16) . .
C25 C23 Si2 111.46(15) . .
C24 C23 Si2 108.37(16) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C2L C1L H1L1 109.5 . .
C2L C1L H1L2 109.5 . .
H1L1 C1L H1L2 109.5 . .
C2L C1L H1L3 109.5 . .
H1L1 C1L H1L3 109.5 . .
H1L2 C1L H1L3 109.5 . .
C1L C2L C3L 113.77(19) . .
C1L C2L H2L1 108.8 . .
C3L C2L H2L1 108.8 . .
C1L C2L H2L2 108.8 . .
C3L C2L H2L2 108.8 . .
H2L1 C2L H2L2 107.7 . .
C3L C3L C2L 114.1(2) 2_777 .
C3L C3L H3L1 108.7 2_777 .
C2L C3L H3L1 108.7 . .
C3L C3L H3L2 108.7 2_777 .
C2L C3L H3L2 108.7 . .
H3L1 C3L H3L2 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C20 2.027(2) .
Fe1 C5 2.033(2) .
Fe1 C6 2.033(2) .
Fe1 C7 2.037(2) .
Fe1 C19 2.037(2) .
Fe1 C18 2.045(2) .
Fe1 C8 2.052(2) .
Fe1 C17 2.056(2) .
Fe1 C4 2.059(2) .
Fe1 C16 2.062(2) .
P1 N3 1.7045(17) .
P1 P2 2.2042(8) 2_667
P1 P2 2.2311(8) .
Si1 N3 1.7736(17) .
Si1 C9 1.862(2) .
Si1 C10 1.868(2) .
Si1 C11 1.893(2) .
N3 C4 1.428(3) .
C4 C5 1.424(3) .
C4 C8 1.428(3) .
C5 C6 1.417(3) .
C5 H5 0.9500 .
C6 C7 1.415(3) .
C6 H6 0.9500 .
C7 C8 1.421(3) .
C7 H7 0.9500 .
C8 H8 0.9500 .
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 C14 1.529(3) .
C11 C13 1.530(3) .
C11 C12 1.534(3) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
P2 N15 1.7070(17) .
P2 P1 2.2042(8) 2_667
Si2 N15 1.7734(17) .
Si2 C21 1.858(2) .
Si2 C22 1.867(2) .
Si2 C23 1.890(2) .
N15 C16 1.430(3) .
C16 C20 1.426(3) .
C16 C17 1.427(3) .
C17 C18 1.419(3) .
C17 H17 0.9500 .
C18 C19 1.417(3) .
C18 H18 0.9500 .
C19 C20 1.419(3) .
C19 H19 0.9500 .
C20 H20 0.9500 .
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 C26 1.527(3) .
C23 C25 1.533(3) .
C23 C24 1.537(3) .
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 .
C1L C2L 1.509(3) .
C1L H1L1 0.9800 .
C1L H1L2 0.9800 .
C1L H1L3 0.9800 .
C2L C3L 1.526(3) .
C2L H2L1 0.9900 .
C2L H2L2 0.9900 .
C3L C3L 1.521(4) 2_777
C3L H3L1 0.9900 .
C3L H3L2 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
_geom_torsion_site_symmetry_4
P2 P1 N3 C4 47.48(18) 2_667 .
P2 P1 N3 C4 -54.38(18) . .
P2 P1 N3 Si1 -119.21(8) 2_667 .
P2 P1 N3 Si1 138.94(7) . .
C9 Si1 N3 C4 -14.89(17) . .
C10 Si1 N3 C4 -131.80(15) . .
C11 Si1 N3 C4 107.53(16) . .
C9 Si1 N3 P1 152.83(11) . .
C10 Si1 N3 P1 35.92(13) . .
C11 Si1 N3 P1 -84.75(12) . .
P1 N3 C4 C5 138.17(18) . .
Si1 N3 C4 C5 -55.8(2) . .
P1 N3 C4 C8 -50.4(3) . .
Si1 N3 C4 C8 115.6(2) . .
P1 N3 C4 Fe1 46.3(3) . .
Si1 N3 C4 Fe1 -147.72(13) . .
C20 Fe1 C4 C5 -74.24(15) . .
C6 Fe1 C4 C5 37.97(13) . .
C7 Fe1 C4 C5 81.91(13) . .
C19 Fe1 C4 C5 -33.7(3) . .
C18 Fe1 C4 C5 157.8(2) . .
C8 Fe1 C4 C5 119.72(17) . .
C17 Fe1 C4 C5 -161.58(12) . .
C16 Fe1 C4 C5 -118.19(13) . .
C20 Fe1 C4 N3 43.1(2) . .
C5 Fe1 C4 N3 117.3(2) . .
C6 Fe1 C4 N3 155.3(2) . .
C7 Fe1 C4 N3 -160.8(2) . .
C19 Fe1 C4 N3 83.7(3) . .
C18 Fe1 C4 N3 -84.9(3) . .
C8 Fe1 C4 N3 -122.9(2) . .
C17 Fe1 C4 N3 -44.2(2) . .
C16 Fe1 C4 N3 -0.9(2) . .
C20 Fe1 C4 C8 166.04(12) . .
C5 Fe1 C4 C8 -119.72(17) . .
C6 Fe1 C4 C8 -81.75(13) . .
C7 Fe1 C4 C8 -37.81(12) . .
C19 Fe1 C4 C8 -153.4(2) . .
C18 Fe1 C4 C8 38.1(3) . .
C17 Fe1 C4 C8 78.70(14) . .
C16 Fe1 C4 C8 122.09(12) . .
N3 C4 C5 C6 171.73(19) . .
C8 C4 C5 C6 -1.2(2) . .
Fe1 C4 C5 C6 -59.74(14) . .
N3 C4 C5 Fe1 -128.5(2) . .
C8 C4 C5 Fe1 58.58(14) . .
C20 Fe1 C5 C6 -116.84(13) . .
C7 Fe1 C5 C6 37.62(12) . .
C19 Fe1 C5 C6 -74.65(15) . .
C18 Fe1 C5 C6 -42.7(3) . .
C8 Fe1 C5 C6 81.46(13) . .
C17 Fe1 C5 C6 171.3(2) . .
C4 Fe1 C5 C6 118.87(18) . .
C16 Fe1 C5 C6 -158.04(12) . .
C20 Fe1 C5 C4 124.29(13) . .
C6 Fe1 C5 C4 -118.87(18) . .
C7 Fe1 C5 C4 -81.25(13) . .
C19 Fe1 C5 C4 166.47(12) . .
C18 Fe1 C5 C4 -161.61(19) . .
C8 Fe1 C5 C4 -37.41(12) . .
C17 Fe1 C5 C4 52.4(3) . .
C16 Fe1 C5 C4 83.09(14) . .
C4 C5 C6 C7 1.0(2) . .
Fe1 C5 C6 C7 -59.38(15) . .
C4 C5 C6 Fe1 60.38(14) . .
C20 Fe1 C6 C7 -160.04(12) . .
C5 Fe1 C6 C7 119.36(18) . .
C19 Fe1 C6 C7 -119.32(13) . .
C18 Fe1 C6 C7 -78.96(14) . .
C8 Fe1 C6 C7 37.60(12) . .
C17 Fe1 C6 C7 -53.3(3) . .
C4 Fe1 C6 C7 81.46(13) . .
C16 Fe1 C6 C7 174.49(19) . .
C20 Fe1 C6 C5 80.60(14) . .
C7 Fe1 C6 C5 -119.36(18) . .
C19 Fe1 C6 C5 121.32(13) . .
C18 Fe1 C6 C5 161.69(12) . .
C8 Fe1 C6 C5 -81.76(13) . .
C17 Fe1 C6 C5 -172.62(19) . .
C4 Fe1 C6 C5 -37.90(12) . .
C16 Fe1 C6 C5 55.1(3) . .
C5 C6 C7 C8 -0.5(2) . .
Fe1 C6 C7 C8 -59.72(14) . .
C5 C6 C7 Fe1 59.26(15) . .
C20 Fe1 C7 C6 45.3(3) . .
C5 Fe1 C7 C6 -37.71(12) . .
C19 Fe1 C7 C6 76.30(15) . .
C18 Fe1 C7 C6 118.06(13) . .
C8 Fe1 C7 C6 -119.42(18) . .
C17 Fe1 C7 C6 158.54(12) . .
C4 Fe1 C7 C6 -81.63(13) . .
C16 Fe1 C7 C6 -173.5(2) . .
C20 Fe1 C7 C8 164.72(19) . .
C5 Fe1 C7 C8 81.71(13) . .
C6 Fe1 C7 C8 119.42(18) . .
C19 Fe1 C7 C8 -164.27(12) . .
C18 Fe1 C7 C8 -122.52(13) . .
C17 Fe1 C7 C8 -82.04(14) . .
C4 Fe1 C7 C8 37.80(12) . .
C16 Fe1 C7 C8 -54.1(3) . .
C6 C7 C8 C4 -0.3(2) . .
Fe1 C7 C8 C4 -59.53(14) . .
C6 C7 C8 Fe1 59.27(15) . .
C5 C4 C8 C7 0.9(2) . .
N3 C4 C8 C7 -171.69(19) . .
Fe1 C4 C8 C7 59.00(14) . .
C5 C4 C8 Fe1 -58.12(14) . .
N3 C4 C8 Fe1 129.3(2) . .
C20 Fe1 C8 C7 -159.1(2) . .
C5 Fe1 C8 C7 -81.58(14) . .
C6 Fe1 C8 C7 -37.61(13) . .
C19 Fe1 C8 C7 36.7(3) . .
C18 Fe1 C8 C7 75.16(15) . .
C17 Fe1 C8 C7 118.48(13) . .
C4 Fe1 C8 C7 -119.05(18) . .
C16 Fe1 C8 C7 161.12(12) . .
C20 Fe1 C8 C4 -40.1(3) . .
C5 Fe1 C8 C4 37.46(12) . .
C6 Fe1 C8 C4 81.43(13) . .
C7 Fe1 C8 C4 119.05(18) . .
C19 Fe1 C8 C4 155.7(2) . .
C18 Fe1 C8 C4 -165.79(12) . .
C17 Fe1 C8 C4 -122.47(12) . .
C16 Fe1 C8 C4 -79.83(14) . .
N3 Si1 C11 C14 -63.39(18) . .
C9 Si1 C11 C14 57.28(19) . .
C10 Si1 C11 C14 175.39(16) . .
N3 Si1 C11 C13 56.99(18) . .
C9 Si1 C11 C13 177.65(15) . .
C10 Si1 C11 C13 -64.24(18) . .
N3 Si1 C11 C12 176.83(16) . .
C9 Si1 C11 C12 -62.50(19) . .
C10 Si1 C11 C12 55.6(2) . .
N3 P1 P2 N15 1.81(10) . .
P2 P1 P2 N15 -111.22(8) 2_667 .
N3 P1 P2 P1 113.03(7) . 2_667
P2 P1 P2 P1 0.0 2_667 2_667
P1 P2 N15 C16 -46.89(18) 2_667 .
P1 P2 N15 C16 52.70(18) . .
P1 P2 N15 Si2 123.22(8) 2_667 .
P1 P2 N15 Si2 -137.19(7) . .
C21 Si2 N15 C16 12.50(18) . .
C22 Si2 N15 C16 129.40(16) . .
C23 Si2 N15 C16 -109.12(16) . .
C21 Si2 N15 P2 -158.34(10) . .
C22 Si2 N15 P2 -41.44(13) . .
C23 Si2 N15 P2 80.04(12) . .
P2 N15 C16 C20 -138.38(18) . .
Si2 N15 C16 C20 52.1(3) . .
P2 N15 C16 C17 49.3(3) . .
Si2 N15 C16 C17 -120.17(19) . .
P2 N15 C16 Fe1 -47.5(3) . .
Si2 N15 C16 Fe1 143.05(13) . .
C5 Fe1 C16 C20 75.10(15) . .
C6 Fe1 C16 C20 34.8(3) . .
C7 Fe1 C16 C20 -156.5(2) . .
C19 Fe1 C16 C20 -38.09(13) . .
C18 Fe1 C16 C20 -81.94(13) . .
C8 Fe1 C16 C20 162.45(12) . .
C17 Fe1 C16 C20 -119.54(17) . .
C4 Fe1 C16 C20 119.04(13) . .
C20 Fe1 C16 C17 119.54(17) . .
C5 Fe1 C16 C17 -165.35(11) . .
C6 Fe1 C16 C17 154.3(2) . .
C7 Fe1 C16 C17 -36.9(3) . .
C19 Fe1 C16 C17 81.46(13) . .
C18 Fe1 C16 C17 37.60(12) . .
C8 Fe1 C16 C17 -78.01(14) . .
C4 Fe1 C16 C17 -121.42(12) . .
C20 Fe1 C16 N15 -117.0(2) . .
C5 Fe1 C16 N15 -41.9(2) . .
C6 Fe1 C16 N15 -82.2(3) . .
C7 Fe1 C16 N15 86.6(3) . .
C19 Fe1 C16 N15 -155.0(2) . .
C18 Fe1 C16 N15 161.1(2) . .
C8 Fe1 C16 N15 45.5(2) . .
C17 Fe1 C16 N15 123.5(2) . .
C4 Fe1 C16 N15 2.1(2) . .
C20 C16 C17 C18 -1.3(2) . .
N15 C16 C17 C18 172.06(19) . .
Fe1 C16 C17 C18 -59.13(14) . .
C20 C16 C17 Fe1 57.87(14) . .
N15 C16 C17 Fe1 -128.8(2) . .
C20 Fe1 C17 C18 81.62(13) . .
C5 Fe1 C17 C18 159.8(2) . .
C6 Fe1 C17 C18 -35.3(3) . .
C7 Fe1 C17 C18 -74.11(15) . .
C19 Fe1 C17 C18 37.54(13) . .
C8 Fe1 C17 C18 -117.54(13) . .
C4 Fe1 C17 C18 -160.41(12) . .
C16 Fe1 C17 C18 119.26(17) . .
C20 Fe1 C17 C16 -37.64(11) . .
C5 Fe1 C17 C16 40.6(3) . .
C6 Fe1 C17 C16 -154.5(2) . .
C7 Fe1 C17 C16 166.63(11) . .
C19 Fe1 C17 C16 -81.72(12) . .
C18 Fe1 C17 C16 -119.26(17) . .
C8 Fe1 C17 C16 123.20(12) . .
C4 Fe1 C17 C16 80.33(14) . .
C16 C17 C18 C19 0.4(2) . .
Fe1 C17 C18 C19 -59.09(14) . .
C16 C17 C18 Fe1 59.51(14) . .
C20 Fe1 C18 C19 37.83(12) . .
C5 Fe1 C18 C19 -44.4(3) . .
C6 Fe1 C18 C19 -75.18(15) . .
C7 Fe1 C18 C19 -116.87(13) . .
C8 Fe1 C18 C19 -157.77(12) . .
C17 Fe1 C18 C19 119.53(18) . .
C4 Fe1 C18 C19 173.6(2) . .
C16 Fe1 C18 C19 81.87(13) . .
C20 Fe1 C18 C17 -81.70(13) . .
C5 Fe1 C18 C17 -163.89(19) . .
C6 Fe1 C18 C17 165.29(12) . .
C7 Fe1 C18 C17 123.60(13) . .
C19 Fe1 C18 C17 -119.53(18) . .
C8 Fe1 C18 C17 82.70(14) . .
C4 Fe1 C18 C17 54.1(3) . .
C16 Fe1 C18 C17 -37.66(12) . .
C17 C18 C19 C20 0.6(2) . .
Fe1 C18 C19 C20 -58.98(15) . .
C17 C18 C19 Fe1 59.56(14) . .
C20 Fe1 C19 C18 -119.25(18) . .
C5 Fe1 C19 C18 161.01(12) . .
C6 Fe1 C19 C18 120.59(13) . .
C7 Fe1 C19 C18 79.89(14) . .
C8 Fe1 C19 C18 53.4(3) . .
C17 Fe1 C19 C18 -37.44(12) . .
C4 Fe1 C19 C18 -174.2(2) . .
C16 Fe1 C19 C18 -81.21(13) . .
C5 Fe1 C19 C20 -79.75(14) . .
C6 Fe1 C19 C20 -120.17(13) . .
C7 Fe1 C19 C20 -160.86(12) . .
C18 Fe1 C19 C20 119.25(18) . .
C8 Fe1 C19 C20 172.63(19) . .
C17 Fe1 C19 C20 81.80(13) . .
C4 Fe1 C19 C20 -54.9(3) . .
C16 Fe1 C19 C20 38.03(12) . .
C18 C19 C20 C16 -1.4(2) . .
Fe1 C19 C20 C16 -60.86(14) . .
C18 C19 C20 Fe1 59.49(14) . .
C17 C16 C20 C19 1.6(2) . .
N15 C16 C20 C19 -172.03(18) . .
Fe1 C16 C20 C19 60.25(14) . .
C17 C16 C20 Fe1 -58.63(14) . .
N15 C16 C20 Fe1 127.7(2) . .
C5 Fe1 C20 C19 117.93(13) . .
C6 Fe1 C20 C19 75.68(14) . .
C7 Fe1 C20 C19 43.4(3) . .
C18 Fe1 C20 C19 -37.61(12) . .
C8 Fe1 C20 C19 -170.5(2) . .
C17 Fe1 C20 C19 -81.28(13) . .
C4 Fe1 C20 C19 158.83(12) . .
C16 Fe1 C20 C19 -118.71(18) . .
C5 Fe1 C20 C16 -123.36(13) . .
C6 Fe1 C20 C16 -165.61(12) . .
C7 Fe1 C20 C16 162.08(19) . .
C19 Fe1 C20 C16 118.71(18) . .
C18 Fe1 C20 C16 81.09(13) . .
C8 Fe1 C20 C16 -51.8(3) . .
C17 Fe1 C20 C16 37.43(12) . .
C4 Fe1 C20 C16 -82.46(14) . .
N15 Si2 C23 C26 49.6(2) . .
C21 Si2 C23 C26 -70.7(2) . .
C22 Si2 C23 C26 171.30(17) . .
N15 Si2 C23 C25 -72.40(18) . .
C21 Si2 C23 C25 167.35(16) . .
C22 Si2 C23 C25 49.34(19) . .
N15 Si2 C23 C24 168.80(15) . .
C21 Si2 C23 C24 48.55(18) . .
C22 Si2 C23 C24 -69.47(18) . .
C1L C2L C3L C3L 65.5(3) . 2_777
