#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:18:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179054 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/16/4301678.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_4301678
loop_
_publ_author_name
'Matthew T. Whited'
'Neal P. Mankad'
'Yunho Lee'
'Paul F. Oblad'
'Jonas C. Peters'
_publ_contact_author_address
;Department of Chemistry
Massachusetts Institute of Technology
Cambridge, MA 02139
USA
;
_publ_contact_author_email       jcpeters@mit.edu
_publ_contact_author_name        'Jonas C. Peters'
_publ_section_title
;
Dinitrogen Complexes Supported by Tris(phosphino)silyl Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2507
_journal_page_last               2517
_journal_paper_doi               10.1021/ic801855y
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C36 H55 Cl2 Fe P3 Si'
_chemical_formula_weight         735.55
_chemical_name_common            (H[SiPiPr3])FeCl2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.102(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0548(19)
_cell_length_b                   13.718(3)
_cell_length_c                   22.356(6)
_cell_measurement_reflns_used    7817
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.01
_cell_measurement_theta_min      2.19
_cell_volume                     3883.0(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_sigmaI/netI    0.0907
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            62610
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         35.37
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.19
_refine_diff_density_max         3.621
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         15058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1255
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1277P)²+2.3523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2052
_refine_ls_wR_factor_ref         0.2412
_reflns_number_gt                8738
_reflns_number_total             15058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801855y_si_001_05.cif
_cod_data_source_block           mtw47
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4301678
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
H1 H 0.345(3) 0.282(3) 0.093(2) 0.033(12) Uiso 1 1 d . . .
Fe1 Fe 0.17688(4) 0.30633(3) 0.11887(2) 0.01939(13) Uani 1 1 d . . .
Si1 Si 0.39814(7) 0.19612(6) 0.07516(4) 0.01512(17) Uani 1 1 d . . .
P1 P 0.26191(6) 0.16810(6) 0.18984(4) 0.01868(17) Uani 1 1 d . . .
P2 P 0.14699(6) 0.26808(6) 0.00549(4) 0.01626(17) Uani 1 1 d . . .
P3 P 0.59888(6) 0.32115(6) 0.14681(4) 0.01845(17) Uani 1 1 d . . .
Cl1 Cl 0.27072(5) 0.44857(5) 0.15400(3) 0.01381(14) Uani 1 1 d . . .
Cl2 Cl 0.00675(6) 0.32711(6) 0.12901(4) 0.02372(18) Uani 1 1 d . . .
C1 C 0.4419(2) 0.1152(2) 0.14357(14) 0.0182(6) Uani 1 1 d . . .
C2 C 0.5329(3) 0.0571(2) 0.14652(17) 0.0235(7) Uani 1 1 d . . .
H2 H 0.5708 0.0642 0.1155 0.028 Uiso 1 1 calc R . .
C3 C 0.5677(3) -0.0098(3) 0.19372(19) 0.0302(8) Uani 1 1 d . . .
H3 H 0.6286 -0.0483 0.1947 0.036 Uiso 1 1 calc R . .
C4 C 0.5129(3) -0.0201(3) 0.23952(19) 0.0322(8) Uani 1 1 d . . .
H4 H 0.5370 -0.0652 0.2721 0.039 Uiso 1 1 calc R . .
C5 C 0.4230(3) 0.0352(3) 0.23788(17) 0.0271(7) Uani 1 1 d . . .
H5 H 0.3865 0.0278 0.2695 0.033 Uiso 1 1 calc R . .
C6 C 0.3854(3) 0.1024(2) 0.18929(15) 0.0209(6) Uani 1 1 d . . .
C7 C 0.2991(2) 0.1206(2) 0.01802(14) 0.0159(5) Uani 1 1 d . . .
C8 C 0.3347(3) 0.0280(2) 0.00516(16) 0.0215(6) Uani 1 1 d . . .
H8 H 0.4038 0.0079 0.0259 0.026 Uiso 1 1 calc R . .
C9 C 0.2716(3) -0.0348(2) -0.03696(16) 0.0229(7) Uani 1 1 d . . .
H9 H 0.2966 -0.0979 -0.0437 0.028 Uiso 1 1 calc R . .
C10 C 0.1726(3) -0.0051(3) -0.06888(17) 0.0269(7) Uani 1 1 d . . .
H10 H 0.1301 -0.0467 -0.0989 0.032 Uiso 1 1 calc R . .
C11 C 0.1347(3) 0.0861(2) -0.05703(16) 0.0224(7) Uani 1 1 d . . .
H11 H 0.0660 0.1059 -0.0789 0.027 Uiso 1 1 calc R . .
C12 C 0.1966(2) 0.1492(2) -0.01328(14) 0.0162(6) Uani 1 1 d . . .
C13 C 0.5075(2) 0.2268(2) 0.03662(15) 0.0169(6) Uani 1 1 d . . .
C14 C 0.4982(3) 0.2038(2) -0.02644(15) 0.0215(6) Uani 1 1 d . . .
H14 H 0.4385 0.1681 -0.0484 0.026 Uiso 1 1 calc R . .
C15 C 0.5743(3) 0.2323(3) -0.05676(16) 0.0251(7) Uani 1 1 d . . .
H15 H 0.5660 0.2166 -0.0991 0.030 Uiso 1 1 calc R . .
C16 C 0.6630(3) 0.2840(3) -0.02500(17) 0.0244(7) Uani 1 1 d . . .
H16 H 0.7153 0.3036 -0.0455 0.029 Uiso 1 1 calc R . .
C17 C 0.6744(3) 0.3067(2) 0.03701(16) 0.0215(6) Uani 1 1 d . . .
H17 H 0.7358 0.3403 0.0587 0.026 Uiso 1 1 calc R . .
C18 C 0.5972(2) 0.2811(2) 0.06798(15) 0.0179(6) Uani 1 1 d . . .
C19 C 0.1735(3) 0.0610(3) 0.18697(15) 0.0224(7) Uani 1 1 d . . .
H19 H 0.2130 0.0111 0.2163 0.027 Uiso 1 1 calc R . .
C20 C 0.1518(3) 0.0175(3) 0.12221(17) 0.0315(8) Uani 1 1 d . . .
H20A H 0.1074 -0.0406 0.1202 0.047 Uiso 1 1 calc R . .
H20B H 0.2188 -0.0006 0.1128 0.047 Uiso 1 1 calc R . .
H20C H 0.1153 0.0657 0.0921 0.047 Uiso 1 1 calc R . .
C21 C 0.0702(3) 0.0821(3) 0.2052(2) 0.0346(9) Uani 1 1 d . . .
H21A H 0.0324 0.1348 0.1794 0.052 Uiso 1 1 calc R . .
H21B H 0.0857 0.1016 0.2486 0.052 Uiso 1 1 calc R . .
H21C H 0.0262 0.0233 0.1992 0.052 Uiso 1 1 calc R . .
C22 C 0.2915(3) 0.2152(3) 0.27073(16) 0.0279(7) Uani 1 1 d . . .
H22 H 0.2998 0.1584 0.2996 0.033 Uiso 1 1 calc R . .
C23 C 0.2033(4) 0.2815(3) 0.28243(19) 0.0366(9) Uani 1 1 d . . .
H23A H 0.2161 0.2949 0.3267 0.055 Uiso 1 1 calc R . .
H23B H 0.1350 0.2488 0.2681 0.055 Uiso 1 1 calc R . .
H23C H 0.2028 0.3429 0.2600 0.055 Uiso 1 1 calc R . .
C24 C 0.3962(3) 0.2714(3) 0.28349(18) 0.0363(9) Uani 1 1 d . . .
H24A H 0.3918 0.3227 0.2525 0.055 Uiso 1 1 calc R . .
H24B H 0.4537 0.2265 0.2815 0.055 Uiso 1 1 calc R . .
H24C H 0.4100 0.3008 0.3246 0.055 Uiso 1 1 calc R . .
C25 C 0.0072(3) 0.2704(2) -0.03963(16) 0.0234(7) Uani 1 1 d . . .
H25 H 0.0060 0.2500 -0.0828 0.028 Uiso 1 1 calc R . .
C26 C -0.0394(3) 0.3742(3) -0.0426(2) 0.0327(8) Uani 1 1 d . . .
H26A H -0.1147 0.3721 -0.0633 0.049 Uiso 1 1 calc R . .
H26B H -0.0025 0.4167 -0.0657 0.049 Uiso 1 1 calc R . .
H26C H -0.0305 0.3995 -0.0006 0.049 Uiso 1 1 calc R . .
C27 C -0.0600(3) 0.1977(3) -0.01411(19) 0.0282(8) Uani 1 1 d . . .
H27A H -0.0668 0.2198 0.0264 0.042 Uiso 1 1 calc R . .
H27B H -0.0261 0.1335 -0.0100 0.042 Uiso 1 1 calc R . .
H27C H -0.1302 0.1932 -0.0423 0.042 Uiso 1 1 calc R . .
C28 C 0.2225(3) 0.3493(2) -0.03524(15) 0.0217(6) Uani 1 1 d . . .
H28 H 0.2979 0.3280 -0.0212 0.026 Uiso 1 1 calc R . .
C29 C 0.2218(3) 0.4570(3) -0.01743(17) 0.0291(8) Uani 1 1 d . . .
H29A H 0.2842 0.4894 -0.0252 0.044 Uiso 1 1 calc R . .
H29B H 0.2230 0.4623 0.0264 0.044 Uiso 1 1 calc R . .
H29C H 0.1578 0.4881 -0.0421 0.044 Uiso 1 1 calc R . .
C30 C 0.1927(4) 0.3343(3) -0.10527(16) 0.0330(8) Uani 1 1 d . . .
H30A H 0.1210 0.3588 -0.1224 0.050 Uiso 1 1 calc R . .
H30B H 0.1955 0.2647 -0.1145 0.050 Uiso 1 1 calc R . .
H30C H 0.2424 0.3699 -0.1237 0.050 Uiso 1 1 calc R . .
C31 C 0.7356(3) 0.2934(2) 0.19371(16) 0.0234(7) Uani 1 1 d . . .
H31 H 0.7827 0.3498 0.1908 0.028 Uiso 1 1 calc R . .
C32 C 0.7843(3) 0.2001(3) 0.17433(19) 0.0287(8) Uani 1 1 d . . .
H32A H 0.8509 0.1858 0.2043 0.043 Uiso 1 1 calc R . .
H32B H 0.7976 0.2094 0.1334 0.043 Uiso 1 1 calc R . .
H32C H 0.7353 0.1455 0.1729 0.043 Uiso 1 1 calc R . .
C33 C 0.7291(3) 0.2821(3) 0.26172(18) 0.0353(9) Uani 1 1 d . . .
H33A H 0.6853 0.2254 0.2654 0.053 Uiso 1 1 calc R . .
H33B H 0.6975 0.3409 0.2746 0.053 Uiso 1 1 calc R . .
H33C H 0.8002 0.2729 0.2881 0.053 Uiso 1 1 calc R . .
C34 C 0.6096(3) 0.4547(2) 0.13572(17) 0.0255(7) Uani 1 1 d . . .
H34 H 0.6738 0.4675 0.1200 0.031 Uiso 1 1 calc R . .
C35 C 0.5135(3) 0.4925(3) 0.08858(19) 0.0359(9) Uani 1 1 d . . .
H35A H 0.4494 0.4769 0.1021 0.054 Uiso 1 1 calc R . .
H35B H 0.5100 0.4617 0.0486 0.054 Uiso 1 1 calc R . .
H35C H 0.5192 0.5633 0.0847 0.054 Uiso 1 1 calc R . .
C36 C 0.6214(4) 0.5091(3) 0.19723(19) 0.0354(9) Uani 1 1 d . . .
H36A H 0.6137 0.5793 0.1894 0.053 Uiso 1 1 calc R . .
H36B H 0.6913 0.4957 0.2241 0.053 Uiso 1 1 calc R . .
H36C H 0.5667 0.4869 0.2173 0.053 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'
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'
Cl Cl 0.1484 0.1585 '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
Cl2 Fe1 Cl1 107.62(3) . . ?
Cl2 Fe1 P2 101.99(3) . . ?
Cl1 Fe1 P2 116.84(3) . . ?
Cl2 Fe1 P1 108.36(4) . . ?
Cl1 Fe1 P1 107.41(3) . . ?
P2 Fe1 P1 114.09(3) . . ?
C1 Si1 C13 113.16(14) . . ?
C1 Si1 C7 104.51(13) . . ?
C13 Si1 C7 106.43(14) . . ?
C1 Si1 H1 108.6(18) . . ?
C13 Si1 H1 114.0(18) . . ?
C7 Si1 H1 109.7(17) . . ?
C6 P1 C19 98.60(15) . . ?
C6 P1 C22 101.51(16) . . ?
C19 P1 C22 106.64(17) . . ?
C6 P1 Fe1 127.36(11) . . ?
C19 P1 Fe1 113.21(11) . . ?
C22 P1 Fe1 107.55(12) . . ?
C12 P2 C25 104.16(14) . . ?
C12 P2 C28 99.25(15) . . ?
C25 P2 C28 106.91(16) . . ?
C12 P2 Fe1 115.88(10) . . ?
C25 P2 Fe1 115.65(12) . . ?
C28 P2 Fe1 113.27(11) . . ?
C18 P3 C34 98.65(15) . . ?
C18 P3 C31 105.21(15) . . ?
C34 P3 C31 100.52(16) . . ?
C6 C1 C2 118.5(3) . . ?
C6 C1 Si1 124.0(2) . . ?
C2 C1 Si1 117.3(3) . . ?
C3 C2 C1 121.5(3) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 119.4(3) . . ?
C1 C6 P1 123.7(2) . . ?
C5 C6 P1 116.8(3) . . ?
C8 C7 C12 118.2(3) . . ?
C8 C7 Si1 115.4(2) . . ?
C12 C7 Si1 126.4(2) . . ?
C9 C8 C7 121.9(3) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 119.9(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 121.0(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 119.3(3) . . ?
C11 C12 P2 122.0(2) . . ?
C7 C12 P2 118.6(2) . . ?
C18 C13 C14 117.8(3) . . ?
C18 C13 Si1 121.1(2) . . ?
C14 C13 Si1 120.8(2) . . ?
C15 C14 C13 121.6(3) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 119.9(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 121.4(3) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C13 119.6(3) . . ?
C17 C18 P3 123.8(2) . . ?
C13 C18 P3 116.4(2) . . ?
C20 C19 C21 110.8(3) . . ?
C20 C19 P1 108.2(2) . . ?
C21 C19 P1 115.0(3) . . ?
C20 C19 H19 107.6 . . ?
C21 C19 H19 107.6 . . ?
P1 C19 H19 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 109.9(3) . . ?
C24 C22 P1 108.5(3) . . ?
C23 C22 P1 112.4(3) . . ?
C24 C22 H22 108.6 . . ?
C23 C22 H22 108.6 . . ?
P1 C22 H22 108.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C26 111.2(3) . . ?
C27 C25 P2 111.3(2) . . ?
C26 C25 P2 111.3(2) . . ?
C27 C25 H25 107.6 . . ?
C26 C25 H25 107.6 . . ?
P2 C25 H25 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C30 112.3(3) . . ?
C29 C28 P2 114.3(3) . . ?
C30 C28 P2 112.6(2) . . ?
C29 C28 H28 105.5 . . ?
C30 C28 H28 105.5 . . ?
P2 C28 H28 105.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C33 108.6(3) . . ?
C32 C31 P3 114.4(2) . . ?
C33 C31 P3 107.2(3) . . ?
C32 C31 H31 108.8 . . ?
C33 C31 H31 108.8 . . ?
P3 C31 H31 108.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C36 109.9(3) . . ?
C35 C34 P3 110.7(3) . . ?
C36 C34 P3 110.7(3) . . ?
C35 C34 H34 108.5 . . ?
C36 C34 H34 108.5 . . ?
P3 C34 H34 108.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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 Cl2 2.3045(10) . ?
Fe1 Cl1 2.3357(9) . ?
Fe1 P2 2.5239(11) . ?
Fe1 P1 2.5470(10) . ?
Si1 C1 1.863(3) . ?
Si1 C13 1.886(3) . ?
Si1 C7 1.890(3) . ?
Si1 H1 1.47(5) . ?
P1 C6 1.849(4) . ?
P1 C19 1.860(3) . ?
P1 C22 1.870(4) . ?
P2 C12 1.840(3) . ?
P2 C25 1.858(3) . ?
P2 C28 1.866(4) . ?
P3 C18 1.841(3) . ?
P3 C34 1.858(3) . ?
P3 C31 1.875(3) . ?
C1 C6 1.410(5) . ?
C1 C2 1.418(4) . ?
C2 C3 1.389(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.419(5) . ?
C5 H5 0.9500 . ?
C7 C8 1.405(4) . ?
C7 C12 1.407(4) . ?
C8 C9 1.389(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.405(4) . ?
C11 H11 0.9500 . ?
C13 C18 1.420(4) . ?
C13 C14 1.421(5) . ?
C14 C15 1.388(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.399(5) . ?
C17 H17 0.9500 . ?
C19 C20 1.527(5) . ?
C19 C21 1.529(5) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.534(6) . ?
C22 C23 1.538(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.527(5) . ?
C25 C26 1.543(5) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.530(5) . ?
C28 C30 1.532(5) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.538(5) . ?
C31 C33 1.551(5) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.519(5) . ?
C34 C36 1.539(5) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
