data_09172 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety 
 'C46 H69 Fe N3 P3 Si, 1.5(C5 H12) ' 
_chemical_formula_sum 
 'C53.50 H87 Fe N3 P3 Si' 
_chemical_formula_weight          949.11 
  
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' 
  
_symmetry_cell_setting            Rhombohedral 
_symmetry_space_group_name_H-M    R-3c 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-y, x-y, z' 
 '-x+y, -x, z' 
 'y, x, -z+1/2' 
 'x-y, -y, -z+1/2' 
 '-x, -x+y, -z+1/2' 
 'x+2/3, y+1/3, z+1/3' 
 '-y+2/3, x-y+1/3, z+1/3' 
 '-x+y+2/3, -x+1/3, z+1/3' 
 'y+2/3, x+1/3, -z+5/6' 
 'x-y+2/3, -y+1/3, -z+5/6' 
 '-x+2/3, -x+y+1/3, -z+5/6' 
 'x+1/3, y+2/3, z+2/3' 
 '-y+1/3, x-y+2/3, z+2/3' 
 '-x+y+1/3, -x+2/3, z+2/3' 
 'y+1/3, x+2/3, -z+7/6' 
 'x-y+1/3, -y+2/3, -z+7/6' 
 '-x+1/3, -x+y+2/3, -z+7/6' 
 '-x, -y, -z' 
 'y, -x+y, -z' 
 'x-y, x, -z' 
 '-y, -x, z-1/2' 
 '-x+y, y, z-1/2' 
 'x, x-y, z-1/2' 
 '-x+2/3, -y+1/3, -z+1/3' 
 'y+2/3, -x+y+1/3, -z+1/3' 
 'x-y+2/3, x+1/3, -z+1/3' 
 '-y+2/3, -x+1/3, z-1/6' 
 '-x+y+2/3, y+1/3, z-1/6' 
 'x+2/3, x-y+1/3, z-1/6' 
 '-x+1/3, -y+2/3, -z+2/3' 
 'y+1/3, -x+y+2/3, -z+2/3' 
 'x-y+1/3, x+2/3, -z+2/3' 
 '-y+1/3, -x+2/3, z+1/6' 
 '-x+y+1/3, y+2/3, z+1/6' 
 'x+1/3, x-y+2/3, z+1/6' 
  
_cell_length_a                    15.0449(8) 
_cell_length_b                    15.0449(8) 
_cell_length_c                    81.101(6) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 120.00 
_cell_volume                      15897.8(17) 
_cell_formula_units_Z             12 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     9647 
_cell_measurement_theta_min       2.55 
_cell_measurement_theta_max       31.24 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             brown 
_exptl_crystal_size_max           0.50 
_exptl_crystal_size_mid           0.50 
_exptl_crystal_size_min           0.45 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.190 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              6168 
_exptl_absorpt_coefficient_mu     0.435 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.8120 
_exptl_absorpt_correction_T_max   0.8284 
_exptl_absorpt_process_details    'SADABS (Sheldrick, 2009)' 
  
_exptl_special_details 
; 
 'Siemens three-circle diffractometer, Bruker APEX CCD' 
; 
  
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker APEX-II CCD' 
_diffrn_measurement_method        '\f and \w scans' 
_diffrn_detector_area_resol_mean  8.3 
_diffrn_reflns_number             136582 
_diffrn_reflns_av_R_equivalents   0.0557 
_diffrn_reflns_av_sigmaI/netI     0.0169 
_diffrn_reflns_limit_h_min        -21 
_diffrn_reflns_limit_h_max        21 
_diffrn_reflns_limit_k_min        -21 
_diffrn_reflns_limit_k_max        21 
_diffrn_reflns_limit_l_min        -115 
_diffrn_reflns_limit_l_max        115 
_diffrn_reflns_theta_min          1.51 
_diffrn_reflns_theta_max          30.50 
_reflns_number_total              5406 
_reflns_number_gt                 4807 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker APEX2' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_refine_special_details 
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
 'calc w=1/[\s^2^(Fo^2^)+(0.0176P)^2^+85.9117P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          5406 
_refine_ls_number_parameters      336 
_refine_ls_number_restraints      331 
_refine_ls_R_factor_all           0.0588 
_refine_ls_R_factor_gt            0.0516 
_refine_ls_wR_factor_ref          0.1200 
_refine_ls_wR_factor_gt           0.1168 
_refine_ls_goodness_of_fit_ref    1.210 
_refine_ls_restrained_S_all       1.223 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
  
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 0.3333 0.6667 0.044055(6) 0.01593(11) Uani 1 3 d S . . 
N1 N 0.342(4) 0.665(5) 0.06579(5) 0.018(4) Uani 0.33 1 d PU A -1 
N2 N 0.323(4) 0.666(8) 0.08089(5) 0.016(3) Uani 0.33 1 d PU A -1 
N3 N 0.2706(4) 0.6795(4) 0.09148(6) 0.0226(10) Uani 0.33 1 d PDU A -1 
C13 C 0.3026(5) 0.6707(5) 0.10867(7) 0.0188(11) Uani 0.33 1 d PDU A -1 
C14 C 0.2392(5) 0.6980(5) 0.12015(8) 0.0215(11) Uani 0.33 1 d PDU A -1 
H14A H 0.2539 0.7686 0.1177 0.026 Uiso 0.33 1 calc PR A -1 
H14B H 0.1653 0.6505 0.1181 0.026 Uiso 0.33 1 calc PR A -1 
C15 C 0.2638(6) 0.6910(5) 0.13809(9) 0.0248(14) Uani 0.33 1 d PDU A -1 
H15 H 0.2201 0.7067 0.1455 0.030 Uiso 0.33 1 calc PR A -1 
C16 C 0.3780(7) 0.7663(7) 0.14139(12) 0.029(2) Uani 0.33 1 d PDU A -1 
H16A H 0.3942 0.8376 0.1392 0.035 Uiso 0.33 1 calc PR A -1 
H16B H 0.3949 0.7616 0.1530 0.035 Uiso 0.33 1 calc PR A -1 
C17 C 0.4393(11) 0.7369(9) 0.12993(14) 0.028(3) Uani 0.33 1 d PDU A -1 
H17 H 0.5137 0.7866 0.1319 0.034 Uiso 0.33 1 calc PR A -1 
C18 C 0.4169(6) 0.7463(6) 0.11186(9) 0.0239(15) Uani 0.33 1 d PDU A -1 
H18A H 0.4598 0.7300 0.1046 0.029 Uiso 0.33 1 calc PR A -1 
H18B H 0.4327 0.8173 0.1095 0.029 Uiso 0.33 1 calc PR A -1 
C19 C 0.2808(7) 0.5618(6) 0.11250(9) 0.0233(14) Uani 0.33 1 d PDU A -1 
H19A H 0.2074 0.5124 0.1104 0.028 Uiso 0.33 1 calc PR A -1 
H19B H 0.3220 0.5445 0.1050 0.028 Uiso 0.33 1 calc PR A -1 
C20 C 0.3062(8) 0.5510(9) 0.13032(13) 0.021(2) Uani 0.33 1 d PDU A -1 
H20 H 0.2904 0.4794 0.1328 0.025 Uiso 0.33 1 calc PR A -1 
C21 C 0.2455(8) 0.5839(7) 0.14157(12) 0.0276(19) Uani 0.33 1 d PDU A -1 
H21A H 0.1714 0.5342 0.1403 0.033 Uiso 0.33 1 calc PR A -1 
H21B H 0.2642 0.5809 0.1532 0.033 Uiso 0.33 1 calc PR A -1 
C22 C 0.4216(6) 0.6308(6) 0.13350(10) 0.0320(15) Uani 0.33 1 d PDU A -1 
H22A H 0.4394 0.6265 0.1451 0.038 Uiso 0.33 1 calc PR A -1 
H22B H 0.4656 0.6160 0.1263 0.038 Uiso 0.33 1 calc PR A -1 
P1 P 0.17308(4) 0.52951(4) 0.039018(6) 0.01867(11) Uani 1 1 d . A . 
Si1 Si 0.3333 0.6667 0.015588(11) 0.01762(18) Uani 1 3 d S . . 
C1 C 0.23881(16) 0.53402(16) 0.00753(2) 0.0202(4) Uani 1 1 d D . . 
C2 C 0.16782(16) 0.46746(16) 0.01927(2) 0.0213(4) Uani 1 1 d D A . 
C3 C 0.10288(18) 0.36338(17) 0.01566(3) 0.0258(4) Uani 1 1 d D . . 
H3 H 0.0546 0.3192 0.0236 0.031 Uiso 1 1 calc R A . 
C4 C 0.10951(19) 0.32507(18) 0.00039(3) 0.0291(5) Uani 1 1 d D A . 
H4 H 0.0665 0.2543 -0.0020 0.035 Uiso 1 1 calc R . . 
C5 C 0.17879(19) 0.38997(18) -0.01136(3) 0.0278(5) Uani 1 1 d D . . 
H5 H 0.1831 0.3633 -0.0218 0.033 Uiso 1 1 calc R A . 
C6 C 0.24192(18) 0.49390(17) -0.00797(2) 0.0240(4) Uani 1 1 d . A . 
H6 H 0.2875 0.5381 -0.0162 0.029 Uiso 1 1 calc R . . 
C7 C 0.05464(16) 0.54138(17) 0.03755(3) 0.0251(4) Uani 1 1 d . . . 
H7 H 0.0513 0.5760 0.0479 0.030 Uiso 1 1 calc R A . 
C8 C 0.06007(19) 0.6091(2) 0.02314(3) 0.0318(5) Uani 1 1 d . A . 
H8A H 0.0590 0.5754 0.0127 0.048 Uiso 1 1 calc R . . 
H8B H 0.1237 0.6755 0.0239 0.048 Uiso 1 1 calc R . . 
H8C H 0.0010 0.6199 0.0236 0.048 Uiso 1 1 calc R . . 
C9 C -0.04670(18) 0.43872(19) 0.03634(3) 0.0333(5) Uani 1 1 d . A . 
H9A H -0.1045 0.4514 0.0366 0.050 Uiso 1 1 calc R . . 
H9B H -0.0520 0.3948 0.0456 0.050 Uiso 1 1 calc R . . 
H9C H -0.0482 0.4045 0.0260 0.050 Uiso 1 1 calc R . . 
C10 C 0.13089(17) 0.42698(17) 0.05502(3) 0.0239(4) Uani 1 1 d . . . 
H10 H 0.0694 0.3641 0.0507 0.029 Uiso 1 1 calc R A . 
C11 C 0.09833(19) 0.46014(19) 0.07073(3) 0.0293(5) Uani 1 1 d . A . 
H11A H 0.0883 0.4123 0.0797 0.044 Uiso 1 1 calc R . . 
H11B H 0.0340 0.4599 0.0687 0.044 Uiso 1 1 calc R . . 
H11C H 0.1519 0.5294 0.0738 0.044 Uiso 1 1 calc R . . 
C12 C 0.21332(19) 0.39928(18) 0.05876(3) 0.0294(5) Uani 1 1 d . A . 
H12A H 0.2730 0.4585 0.0637 0.044 Uiso 1 1 calc R . . 
H12B H 0.2339 0.3800 0.0485 0.044 Uiso 1 1 calc R . . 
H12C H 0.1861 0.3414 0.0665 0.044 Uiso 1 1 calc R . . 
C1X C 0.5323(15) 0.4669(17) 0.1059(3) 0.060(6) Uani 0.355(4) 1 d PDU B -1 
H1X1 H 0.5179 0.5118 0.1127 0.089 Uiso 0.355(4) 1 calc PR B -1 
H1X2 H 0.5911 0.5089 0.0987 0.089 Uiso 0.355(4) 1 calc PR B -1 
H1X3 H 0.5480 0.4238 0.1130 0.089 Uiso 0.355(4) 1 calc PR B -1 
C2X C 0.4377(12) 0.3983(15) 0.0952(3) 0.044(4) Uani 0.355(4) 1 d PDU B -1 
H2X1 H 0.3786 0.3549 0.1024 0.052 Uiso 0.355(4) 1 calc PR B -1 
H2X2 H 0.4198 0.4418 0.0884 0.052 Uiso 0.355(4) 1 calc PR B -1 
C3X C 0.4596(8) 0.3295(14) 0.0839(2) 0.050(3) Uani 0.355(4) 1 d PDU B -1 
H3X1 H 0.4677 0.2791 0.0906 0.060 Uiso 0.355(4) 1 calc PR B -1 
H3X2 H 0.5245 0.3721 0.0778 0.060 Uiso 0.355(4) 1 calc PR B -1 
C4X C 0.3709(11) 0.2722(14) 0.0715(3) 0.043(4) Uani 0.355(4) 1 d PDU B -1 
H4X1 H 0.3055 0.2325 0.0775 0.052 Uiso 0.355(4) 1 calc PR B -1 
H4X2 H 0.3652 0.3226 0.0644 0.052 Uiso 0.355(4) 1 calc PR B -1 
C5X C 0.3893(16) 0.1990(14) 0.0606(3) 0.053(6) Uani 0.355(4) 1 d PDU B -1 
H5X1 H 0.3332 0.1651 0.0527 0.080 Uiso 0.355(4) 1 calc PR B -1 
H5X2 H 0.3918 0.1471 0.0676 0.080 Uiso 0.355(4) 1 calc PR B -1 
H5X3 H 0.4545 0.2380 0.0548 0.080 Uiso 0.355(4) 1 calc PR B -1 
C1Y C 0.486(3) 0.446(3) 0.1089(5) 0.084(11) Uani 0.145(4) 1 d PDU B -2 
H1Y1 H 0.5416 0.4916 0.1163 0.126 Uiso 0.145(4) 1 calc PR B -2 
H1Y2 H 0.4282 0.3944 0.1155 0.126 Uiso 0.145(4) 1 calc PR B -2 
H1Y3 H 0.4635 0.4855 0.1024 0.126 Uiso 0.145(4) 1 calc PR B -2 
C2Y C 0.522(2) 0.395(2) 0.0981(4) 0.083(7) Uani 0.145(4) 1 d PDU B -2 
H2Y1 H 0.5806 0.4467 0.0917 0.100 Uiso 0.145(4) 1 calc PR B -2 
H2Y2 H 0.5465 0.3563 0.1049 0.100 Uiso 0.145(4) 1 calc PR B -2 
C3Y C 0.445(2) 0.326(3) 0.0872(3) 0.066(6) Uani 0.145(4) 1 d PDU B -2 
H3Y1 H 0.4080 0.2599 0.0932 0.079 Uiso 0.145(4) 1 calc PR B -2 
H3Y2 H 0.3962 0.3513 0.0860 0.079 Uiso 0.145(4) 1 calc PR B -2 
C4Y C 0.460(2) 0.301(3) 0.0715(3) 0.078(7) Uani 0.145(4) 1 d PDU B -2 
H4Y1 H 0.4955 0.2609 0.0727 0.093 Uiso 0.145(4) 1 calc PR B -2 
H4Y2 H 0.5084 0.3659 0.0660 0.093 Uiso 0.145(4) 1 calc PR B -2 
C5Y C 0.379(3) 0.246(3) 0.0605(4) 0.072(10) Uani 0.145(4) 1 d PDU B -2 
H5Y1 H 0.4050 0.2333 0.0503 0.108 Uiso 0.145(4) 1 calc PR B -2 
H5Y2 H 0.3456 0.2868 0.0580 0.108 Uiso 0.145(4) 1 calc PR B -2 
H5Y3 H 0.3283 0.1809 0.0655 0.108 Uiso 0.145(4) 1 calc PR B -2 
  
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Fe1 0.01698(14) 0.01698(14) 0.0138(2) 0.000 0.000 0.00849(7) 
N1 0.017(9) 0.020(5) 0.0209(16) 0.009(9) 0.003(6) 0.012(4) 
N2 0.014(8) 0.016(4) 0.0190(13) -0.002(8) -0.006(5) 0.007(7) 
N3 0.023(3) 0.026(3) 0.019(2) -0.0016(19) -0.0009(18) 0.013(2) 
C13 0.020(4) 0.022(3) 0.013(2) 0.000(2) 0.0004(19) 0.010(3) 
C14 0.026(3) 0.026(3) 0.014(3) -0.001(3) 0.002(3) 0.014(3) 
C15 0.033(4) 0.025(3) 0.014(3) -0.001(3) 0.005(3) 0.012(3) 
C16 0.032(5) 0.020(3) 0.019(3) -0.003(3) -0.009(4) -0.001(4) 
C17 0.022(4) 0.021(4) 0.026(6) -0.002(4) -0.008(4) 0.001(4) 
C18 0.020(3) 0.026(4) 0.020(3) 0.004(3) 0.000(3) 0.008(3) 
C19 0.031(4) 0.021(3) 0.016(3) -0.002(2) -0.003(3) 0.012(3) 
C20 0.037(5) 0.015(4) 0.015(5) 0.004(3) 0.003(4) 0.016(3) 
C21 0.033(5) 0.026(4) 0.021(3) 0.000(3) 0.002(3) 0.012(3) 
C22 0.036(4) 0.038(4) 0.026(3) 0.000(3) -0.006(3) 0.021(3) 
P1 0.0183(2) 0.0187(2) 0.0171(2) -0.00037(18) 0.00006(18) 0.00781(19) 
Si1 0.0190(3) 0.0190(3) 0.0149(4) 0.000 0.000 0.00948(13) 
C1 0.0200(9) 0.0230(9) 0.0192(8) -0.0017(7) -0.0027(7) 0.0120(8) 
C2 0.0213(9) 0.0236(10) 0.0193(9) -0.0029(7) -0.0026(7) 0.0113(8) 
C3 0.0267(11) 0.0220(10) 0.0250(10) -0.0039(8) -0.0037(8) 0.0094(9) 
C4 0.0332(12) 0.0235(10) 0.0289(10) -0.0078(8) -0.0065(9) 0.0128(9) 
C5 0.0335(12) 0.0313(11) 0.0227(9) -0.0089(8) -0.0057(8) 0.0192(10) 
C6 0.0254(10) 0.0292(11) 0.0205(8) -0.0037(8) -0.0024(8) 0.0159(9) 
C7 0.0182(9) 0.0255(10) 0.0286(10) -0.0015(8) 0.0000(8) 0.0085(8) 
C8 0.0243(11) 0.0353(13) 0.0360(12) 0.0038(10) -0.0019(9) 0.0151(10) 
C9 0.0195(10) 0.0306(12) 0.0431(13) -0.0013(10) -0.0020(9) 0.0076(9) 
C10 0.0251(10) 0.0212(10) 0.0225(9) 0.0017(7) 0.0022(8) 0.0092(8) 
C11 0.0313(12) 0.0300(11) 0.0228(10) 0.0047(8) 0.0069(8) 0.0124(10) 
C12 0.0333(12) 0.0269(11) 0.0285(10) 0.0058(9) 0.0026(9) 0.0154(10) 
C1X 0.037(7) 0.071(11) 0.040(9) -0.015(7) -0.003(6) 0.003(7) 
C2X 0.021(5) 0.050(6) 0.039(6) 0.008(4) 0.005(4) 0.002(4) 
C3X 0.033(4) 0.047(4) 0.026(4) 0.003(3) 0.014(4) -0.013(4) 
C4X 0.026(5) 0.046(6) 0.037(6) 0.011(4) 0.005(4) 0.002(5) 
C5X 0.049(8) 0.044(8) 0.031(8) 0.000(5) 0.008(6) -0.004(6) 
C1Y 0.060(17) 0.071(17) 0.053(15) -0.015(12) 0.002(14) -0.019(13) 
C2Y 0.057(9) 0.067(10) 0.055(9) -0.012(8) 0.007(8) -0.022(8) 
C3Y 0.039(8) 0.059(8) 0.049(8) -0.002(8) 0.009(7) -0.013(8) 
C4Y 0.060(10) 0.075(11) 0.051(8) -0.009(8) 0.005(7) -0.001(9) 
C5Y 0.055(12) 0.077(19) 0.053(12) -0.015(14) 0.009(9) 0.011(15) 
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
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 1.769(5) . ? 
Fe1 N1 1.769(5) 2_665 ? 
Fe1 N1 1.769(5) 3_565 ? 
Fe1 P1 2.2940(5) 3_565 ? 
Fe1 P1 2.2940(5) . ? 
Fe1 P1 2.2941(5) 2_665 ? 
Fe1 Si1 2.3086(10) . ? 
N1 N2 1.260(13) . ? 
N2 N3 1.25(3) . ? 
N3 C13 1.503(7) . ? 
C13 C14 1.529(8) . ? 
C13 C19 1.533(9) . ? 
C13 C18 1.536(9) . ? 
C14 C15 1.517(9) . ? 
C14 H14A 0.9900 . ? 
C14 H14B 0.9900 . ? 
C15 C21 1.520(9) . ? 
C15 C16 1.536(9) . ? 
C15 H15 1.0000 . ? 
C16 C17 1.522(11) . ? 
C16 H16A 0.9900 . ? 
C16 H16B 0.9900 . ? 
C17 C22 1.510(11) . ? 
C17 C18 1.526(11) . ? 
C17 H17 1.0000 . ? 
C18 H18A 0.9900 . ? 
C18 H18B 0.9900 . ? 
C19 C20 1.525(11) . ? 
C19 H19A 0.9900 . ? 
C19 H19B 0.9900 . ? 
C20 C21 1.537(11) . ? 
C20 C22 1.561(11) . ? 
C20 H20 1.0000 . ? 
C21 H21A 0.9900 . ? 
C21 H21B 0.9900 . ? 
C22 H22A 0.9900 . ? 
C22 H22B 0.9900 . ? 
P1 C2 1.835(2) . ? 
P1 C10 1.868(2) . ? 
P1 C7 1.881(2) . ? 
Si1 C1 1.896(2) 2_665 ? 
Si1 C1 1.896(2) 3_565 ? 
Si1 C1 1.896(2) . ? 
C1 C6 1.405(3) . ? 
C1 C2 1.408(3) . ? 
C2 C3 1.401(3) . ? 
C3 C4 1.391(3) . ? 
C3 H3 0.9500 . ? 
C4 C5 1.389(3) . ? 
C4 H4 0.9500 . ? 
C5 C6 1.392(3) . ? 
C5 H5 0.9500 . ? 
C6 H6 0.9500 . ? 
C7 C8 1.526(3) . ? 
C7 C9 1.538(3) . ? 
C7 H7 1.0000 . ? 
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 C12 1.523(3) . ? 
C10 C11 1.535(3) . ? 
C10 H10 1.0000 . ? 
C11 H11A 0.9800 . ? 
C11 H11B 0.9800 . ? 
C11 H11C 0.9800 . ? 
C12 H12A 0.9800 . ? 
C12 H12B 0.9800 . ? 
C12 H12C 0.9800 . ? 
C1X C2X 1.539(14) . ? 
C1X H1X1 0.9800 . ? 
C1X H1X2 0.9800 . ? 
C1X H1X3 0.9800 . ? 
C2X C3X 1.538(16) . ? 
C2X H2X1 0.9900 . ? 
C2X H2X2 0.9900 . ? 
C3X C4X 1.545(15) . ? 
C3X H3X1 0.9900 . ? 
C3X H3X2 0.9900 . ? 
C4X C5X 1.537(16) . ? 
C4X H4X1 0.9900 . ? 
C4X H4X2 0.9900 . ? 
C5X H5X1 0.9800 . ? 
C5X H5X2 0.9800 . ? 
C5X H5X3 0.9800 . ? 
C1Y C2Y 1.44(2) . ? 
C1Y H1Y1 0.9800 . ? 
C1Y H1Y2 0.9800 . ? 
C1Y H1Y3 0.9800 . ? 
C2Y C3Y 1.412(19) . ? 
C2Y H2Y1 0.9900 . ? 
C2Y H2Y2 0.9900 . ? 
C3Y C4Y 1.375(18) . ? 
C3Y H3Y1 0.9900 . ? 
C3Y H3Y2 0.9900 . ? 
C4Y C5Y 1.401(19) . ? 
C4Y H4Y1 0.9900 . ? 
C4Y H4Y2 0.9900 . ? 
C5Y H5Y1 0.9800 . ? 
C5Y H5Y2 0.9800 . ? 
C5Y H5Y3 0.9800 . ? 
  
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 N1 8.3(19) . 2_665 ? 
N1 Fe1 N1 8.3(19) . 3_565 ? 
N1 Fe1 N1 8.3(19) 2_665 3_565 ? 
N1 Fe1 P1 102.8(17) . 3_565 ? 
N1 Fe1 P1 95.4(11) 2_665 3_565 ? 
N1 Fe1 P1 102.5(19) 3_565 3_565 ? 
N1 Fe1 P1 102.5(19) . . ? 
N1 Fe1 P1 102.8(17) 2_665 . ? 
N1 Fe1 P1 95.4(11) 3_565 . ? 
P1 Fe1 P1 116.900(10) 3_565 . ? 
N1 Fe1 P1 95.4(11) . 2_665 ? 
N1 Fe1 P1 102.5(19) 2_665 2_665 ? 
N1 Fe1 P1 102.8(17) 3_565 2_665 ? 
P1 Fe1 P1 116.898(10) 3_565 2_665 ? 
P1 Fe1 P1 116.899(10) . 2_665 ? 
N1 Fe1 Si1 175.2(11) . . ? 
N1 Fe1 Si1 175.2(11) 2_665 . ? 
N1 Fe1 Si1 175.2(11) 3_565 . ? 
P1 Fe1 Si1 79.740(17) 3_565 . ? 
P1 Fe1 Si1 79.743(17) . . ? 
P1 Fe1 Si1 79.740(17) 2_665 . ? 
N2 N1 Fe1 162(3) . . ? 
N3 N2 N1 147(4) . . ? 
N2 N3 C13 111.5(15) . . ? 
N3 C13 C14 105.7(5) . . ? 
N3 C13 C19 112.0(5) . . ? 
C14 C13 C19 109.6(6) . . ? 
N3 C13 C18 112.3(5) . . ? 
C14 C13 C18 108.4(6) . . ? 
C19 C13 C18 108.7(5) . . ? 
C15 C14 C13 111.0(5) . . ? 
C15 C14 H14A 109.4 . . ? 
C13 C14 H14A 109.4 . . ? 
C15 C14 H14B 109.4 . . ? 
C13 C14 H14B 109.4 . . ? 
H14A C14 H14B 108.0 . . ? 
C14 C15 C21 109.3(6) . . ? 
C14 C15 C16 109.7(6) . . ? 
C21 C15 C16 107.0(6) . . ? 
C14 C15 H15 110.3 . . ? 
C21 C15 H15 110.3 . . ? 
C16 C15 H15 110.3 . . ? 
C17 C16 C15 107.2(7) . . ? 
C17 C16 H16A 110.3 . . ? 
C15 C16 H16A 110.3 . . ? 
C17 C16 H16B 110.3 . . ? 
C15 C16 H16B 110.3 . . ? 
H16A C16 H16B 108.5 . . ? 
C22 C17 C16 112.2(9) . . ? 
C22 C17 C18 110.6(8) . . ? 
C16 C17 C18 111.4(9) . . ? 
C22 C17 H17 107.5 . . ? 
C16 C17 H17 107.5 . . ? 
C18 C17 H17 107.5 . . ? 
C17 C18 C13 108.1(7) . . ? 
C17 C18 H18A 110.1 . . ? 
C13 C18 H18A 110.1 . . ? 
C17 C18 H18B 110.1 . . ? 
C13 C18 H18B 110.1 . . ? 
H18A C18 H18B 108.4 . . ? 
C20 C19 C13 112.0(6) . . ? 
C20 C19 H19A 109.2 . . ? 
C13 C19 H19A 109.2 . . ? 
C20 C19 H19B 109.2 . . ? 
C13 C19 H19B 109.2 . . ? 
H19A C19 H19B 107.9 . . ? 
C19 C20 C21 107.9(8) . . ? 
C19 C20 C22 108.4(8) . . ? 
C21 C20 C22 105.4(8) . . ? 
C19 C20 H20 111.6 . . ? 
C21 C20 H20 111.6 . . ? 
C22 C20 H20 111.6 . . ? 
C15 C21 C20 114.2(7) . . ? 
C15 C21 H21A 108.7 . . ? 
C20 C21 H21A 108.7 . . ? 
C15 C21 H21B 108.7 . . ? 
C20 C21 H21B 108.7 . . ? 
H21A C21 H21B 107.6 . . ? 
C17 C22 C20 108.8(6) . . ? 
C17 C22 H22A 109.9 . . ? 
C20 C22 H22A 109.9 . . ? 
C17 C22 H22B 109.9 . . ? 
C20 C22 H22B 109.9 . . ? 
H22A C22 H22B 108.3 . . ? 
C2 P1 C10 106.01(10) . . ? 
C2 P1 C7 101.02(10) . . ? 
C10 P1 C7 100.10(10) . . ? 
C2 P1 Fe1 111.81(7) . . ? 
C10 P1 Fe1 112.93(7) . . ? 
C7 P1 Fe1 123.04(7) . . ? 
C1 Si1 C1 108.77(7) 2_665 3_565 ? 
C1 Si1 C1 108.77(7) 2_665 . ? 
C1 Si1 C1 108.77(7) 3_565 . ? 
C1 Si1 Fe1 110.16(7) 2_665 . ? 
C1 Si1 Fe1 110.16(7) 3_565 . ? 
C1 Si1 Fe1 110.17(7) . . ? 
C6 C1 C2 118.42(19) . . ? 
C6 C1 Si1 126.30(16) . . ? 
C2 C1 Si1 114.75(15) . . ? 
C3 C2 C1 120.74(19) . . ? 
C3 C2 P1 125.41(16) . . ? 
C1 C2 P1 113.83(15) . . ? 
C4 C3 C2 119.7(2) . . ? 
C4 C3 H3 120.2 . . ? 
C2 C3 H3 120.2 . . ? 
C5 C4 C3 120.2(2) . . ? 
C5 C4 H4 119.9 . . ? 
C3 C4 H4 119.9 . . ? 
C4 C5 C6 120.3(2) . . ? 
C4 C5 H5 119.8 . . ? 
C6 C5 H5 119.8 . . ? 
C5 C6 C1 120.6(2) . . ? 
C5 C6 H6 119.7 . . ? 
C1 C6 H6 119.7 . . ? 
C8 C7 C9 108.5(2) . . ? 
C8 C7 P1 111.99(15) . . ? 
C9 C7 P1 114.78(17) . . ? 
C8 C7 H7 107.1 . . ? 
C9 C7 H7 107.1 . . ? 
P1 C7 H7 107.1 . . ? 
C7 C8 H8A 109.5 . . ? 
C7 C8 H8B 109.5 . . ? 
H8A C8 H8B 109.5 . . ? 
C7 C8 H8C 109.5 . . ? 
H8A C8 H8C 109.5 . . ? 
H8B C8 H8C 109.5 . . ? 
C7 C9 H9A 109.5 . . ? 
C7 C9 H9B 109.5 . . ? 
H9A C9 H9B 109.5 . . ? 
C7 C9 H9C 109.5 . . ? 
H9A C9 H9C 109.5 . . ? 
H9B C9 H9C 109.5 . . ? 
C12 C10 C11 111.08(19) . . ? 
C12 C10 P1 112.16(15) . . ? 
C11 C10 P1 109.89(15) . . ? 
C12 C10 H10 107.8 . . ? 
C11 C10 H10 107.8 . . ? 
P1 C10 H10 107.8 . . ? 
C10 C11 H11A 109.5 . . ? 
C10 C11 H11B 109.5 . . ? 
H11A C11 H11B 109.5 . . ? 
C10 C11 H11C 109.5 . . ? 
H11A C11 H11C 109.5 . . ? 
H11B C11 H11C 109.5 . . ? 
C10 C12 H12A 109.5 . . ? 
C10 C12 H12B 109.5 . . ? 
H12A C12 H12B 109.5 . . ? 
C10 C12 H12C 109.5 . . ? 
H12A C12 H12C 109.5 . . ? 
H12B C12 H12C 109.5 . . ? 
C2X C1X H1X1 109.5 . . ? 
C2X C1X H1X2 109.5 . . ? 
H1X1 C1X H1X2 109.5 . . ? 
C2X C1X H1X3 109.5 . . ? 
H1X1 C1X H1X3 109.5 . . ? 
H1X2 C1X H1X3 109.5 . . ? 
C3X C2X C1X 110.5(13) . . ? 
C3X C2X H2X1 109.5 . . ? 
C1X C2X H2X1 109.5 . . ? 
C3X C2X H2X2 109.5 . . ? 
C1X C2X H2X2 109.5 . . ? 
H2X1 C2X H2X2 108.1 . . ? 
C2X C3X C4X 110.4(9) . . ? 
C2X C3X H3X1 109.6 . . ? 
C4X C3X H3X1 109.6 . . ? 
C2X C3X H3X2 109.6 . . ? 
C4X C3X H3X2 109.6 . . ? 
H3X1 C3X H3X2 108.1 . . ? 
C5X C4X C3X 110.9(14) . . ? 
C5X C4X H4X1 109.5 . . ? 
C3X C4X H4X1 109.5 . . ? 
C5X C4X H4X2 109.5 . . ? 
C3X C4X H4X2 109.5 . . ? 
H4X1 C4X H4X2 108.0 . . ? 
C4X C5X H5X1 109.5 . . ? 
C4X C5X H5X2 109.5 . . ? 
H5X1 C5X H5X2 109.5 . . ? 
C4X C5X H5X3 109.5 . . ? 
H5X1 C5X H5X3 109.5 . . ? 
H5X2 C5X H5X3 109.5 . . ? 
C2Y C1Y H1Y1 109.5 . . ? 
C2Y C1Y H1Y2 109.5 . . ? 
H1Y1 C1Y H1Y2 109.5 . . ? 
C2Y C1Y H1Y3 109.5 . . ? 
H1Y1 C1Y H1Y3 109.5 . . ? 
H1Y2 C1Y H1Y3 109.5 . . ? 
C3Y C2Y C1Y 113(3) . . ? 
C3Y C2Y H2Y1 109.0 . . ? 
C1Y C2Y H2Y1 109.0 . . ? 
C3Y C2Y H2Y2 109.0 . . ? 
C1Y C2Y H2Y2 109.0 . . ? 
H2Y1 C2Y H2Y2 107.8 . . ? 
C4Y C3Y C2Y 127(2) . . ? 
C4Y C3Y H3Y1 105.6 . . ? 
C2Y C3Y H3Y1 105.6 . . ? 
C4Y C3Y H3Y2 105.6 . . ? 
C2Y C3Y H3Y2 105.6 . . ? 
H3Y1 C3Y H3Y2 106.1 . . ? 
C3Y C4Y C5Y 123(3) . . ? 
C3Y C4Y H4Y1 106.7 . . ? 
C5Y C4Y H4Y1 106.7 . . ? 
C3Y C4Y H4Y2 106.7 . . ? 
C5Y C4Y H4Y2 106.7 . . ? 
H4Y1 C4Y H4Y2 106.6 . . ? 
C4Y C5Y H5Y1 109.5 . . ? 
C4Y C5Y H5Y2 109.5 . . ? 
H5Y1 C5Y H5Y2 109.5 . . ? 
C4Y C5Y H5Y3 109.5 . . ? 
H5Y1 C5Y H5Y3 109.5 . . ? 
H5Y2 C5Y H5Y3 109.5 . . ? 
  
_diffrn_measured_fraction_theta_max    0.998 
_diffrn_reflns_theta_full              30.50 
_diffrn_measured_fraction_theta_full   0.998 
_refine_diff_density_max    0.429 
_refine_diff_density_min   -0.375 
_refine_diff_density_rms    0.070 

#===end

data_09242 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             [SiPiPr3]Fe(NHTol) 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C43 H62 Fe N P3 Si' 
_chemical_formula_weight          769.79 
  
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' 
  
_symmetry_cell_setting            Orthorhombic 
_symmetry_space_group_name_H-M    P2(1)2(1)2(1) 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y, z+1/2' 
 '-x, y+1/2, -z+1/2' 
 'x+1/2, -y+1/2, -z' 
  
_cell_length_a                    13.4209(18) 
_cell_length_b                    14.619(2) 
_cell_length_c                    21.192(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      4157.8(10) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     9550 
_cell_measurement_theta_min       2.27 
_cell_measurement_theta_max       30.40 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             red 
_exptl_crystal_size_max           0.30 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.230 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1648 
_exptl_absorpt_coefficient_mu     0.537 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.8555 
_exptl_absorpt_correction_T_max   0.9482 
_exptl_absorpt_process_details    'SADABS (Sheldrick, 2009)' 
  
_exptl_special_details 
; 
 'Siemens three-circle diffractometer, Bruker APEX CCD' 
; 
  
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker APEX-II CCD' 
_diffrn_measurement_method        '\f and \w scans' 
_diffrn_detector_area_resol_mean  8.3 
_diffrn_reflns_number             93936 
_diffrn_reflns_av_R_equivalents   0.0903 
_diffrn_reflns_av_sigmaI/netI     0.0588 
_diffrn_reflns_limit_h_min        -18 
_diffrn_reflns_limit_h_max        18 
_diffrn_reflns_limit_k_min        -20 
_diffrn_reflns_limit_k_max        20 
_diffrn_reflns_limit_l_min        -29 
_diffrn_reflns_limit_l_max        29 
_diffrn_reflns_theta_min          1.69 
_diffrn_reflns_theta_max          30.03 
_reflns_number_total              12149 
_reflns_number_gt                 10085 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker APEX2' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_refine_special_details 
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
 'calc w=1/[\s^2^(Fo^2^)+(0.0334P)^2^+1.4984P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    -0.016(11) 
_refine_ls_number_reflns          12149 
_refine_ls_number_parameters      459 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0587 
_refine_ls_R_factor_gt            0.0419 
_refine_ls_wR_factor_ref          0.0899 
_refine_ls_wR_factor_gt           0.0820 
_refine_ls_goodness_of_fit_ref    1.011 
_refine_ls_restrained_S_all       1.011 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
  
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 0.21272(2) 0.98660(2) 0.872593(15) 0.01581(7) Uani 1 1 d . . . 
N1 N 0.13943(15) 1.00449(15) 0.79339(9) 0.0235(4) Uani 1 1 d D . . 
H1 H 0.173(2) 1.033(2) 0.7666(12) 0.043(9) Uiso 1 1 d D . . 
P1 P 0.25002(4) 0.82580(4) 0.87627(3) 0.01780(12) Uani 1 1 d . . . 
P2 P 0.10362(4) 1.05425(4) 0.94784(3) 0.01791(12) Uani 1 1 d . . . 
P3 P 0.34977(4) 1.07655(4) 0.84214(3) 0.01791(12) Uani 1 1 d . . . 
Si1 Si 0.30971(4) 0.97764(4) 0.96261(3) 0.01610(12) Uani 1 1 d . . . 
C1 C 0.27613(16) 0.78789(16) 0.95756(10) 0.0178(4) Uani 1 1 d . . . 
C2 C 0.30908(16) 0.85767(16) 0.99783(10) 0.0174(4) Uani 1 1 d . . . 
C3 C 0.32599(17) 0.83615(17) 1.06119(11) 0.0222(5) Uani 1 1 d . . . 
H3 H 0.3483 0.8825 1.0892 0.027 Uiso 1 1 calc R . . 
C4 C 0.31074(18) 0.74771(18) 1.08396(12) 0.0257(5) Uani 1 1 d . . . 
H4 H 0.3223 0.7343 1.1272 0.031 Uiso 1 1 calc R . . 
C5 C 0.27887(19) 0.67990(17) 1.04367(12) 0.0251(5) Uani 1 1 d . . . 
H5 H 0.2684 0.6197 1.0593 0.030 Uiso 1 1 calc R . . 
C6 C 0.26192(17) 0.69883(16) 0.98034(12) 0.0221(5) Uani 1 1 d . . . 
H6 H 0.2408 0.6516 0.9526 0.027 Uiso 1 1 calc R . . 
C7 C 0.16983(17) 1.09487(16) 1.01886(11) 0.0190(5) Uani 1 1 d . . . 
C8 C 0.26442(16) 1.05592(16) 1.02782(10) 0.0181(4) Uani 1 1 d . . . 
C9 C 0.31981(18) 1.08102(17) 1.08131(11) 0.0222(5) Uani 1 1 d . . . 
H9 H 0.3840 1.0552 1.0877 0.027 Uiso 1 1 calc R . . 
C10 C 0.28257(19) 1.14269(17) 1.12481(12) 0.0263(5) Uani 1 1 d . . . 
H10 H 0.3204 1.1582 1.1611 0.032 Uiso 1 1 calc R . . 
C11 C 0.18989(19) 1.18178(18) 1.11517(12) 0.0285(6) Uani 1 1 d . . . 
H11 H 0.1647 1.2247 1.1448 0.034 Uiso 1 1 calc R . . 
C12 C 0.13367(18) 1.15879(17) 1.06277(12) 0.0249(5) Uani 1 1 d . . . 
H12 H 0.0703 1.1863 1.0565 0.030 Uiso 1 1 calc R . . 
C13 C 0.46294(16) 1.05141(16) 0.88794(11) 0.0202(5) Uani 1 1 d . . . 
C14 C 0.44430(16) 1.01105(16) 0.94692(11) 0.0188(4) Uani 1 1 d . . . 
C15 C 0.52510(17) 0.99713(17) 0.98790(12) 0.0247(5) Uani 1 1 d . . . 
H15 H 0.5138 0.9697 1.0279 0.030 Uiso 1 1 calc R . . 
C16 C 0.62116(18) 1.02266(19) 0.97121(13) 0.0312(6) Uani 1 1 d . . . 
H16 H 0.6744 1.0145 1.0002 0.037 Uiso 1 1 calc R . . 
C17 C 0.63944(19) 1.0601(2) 0.91223(14) 0.0334(6) Uani 1 1 d . . . 
H17 H 0.7054 1.0759 0.9002 0.040 Uiso 1 1 calc R . . 
C18 C 0.56071(17) 1.07427(18) 0.87072(14) 0.0286(5) Uani 1 1 d . . . 
H18 H 0.5733 1.0997 0.8302 0.034 Uiso 1 1 calc R . . 
C19 C 0.36208(18) 0.77954(17) 0.83268(12) 0.0243(5) Uani 1 1 d . . . 
H19 H 0.3595 0.8050 0.7889 0.029 Uiso 1 1 calc R . . 
C20 C 0.45939(18) 0.81284(18) 0.86231(13) 0.0277(6) Uani 1 1 d . . . 
H20A H 0.5158 0.7912 0.8371 0.042 Uiso 1 1 calc R . . 
H20B H 0.4649 0.7889 0.9054 0.042 Uiso 1 1 calc R . . 
H20C H 0.4598 0.8799 0.8635 0.042 Uiso 1 1 calc R . . 
C21 C 0.3658(2) 0.67490(18) 0.82643(13) 0.0308(6) Uani 1 1 d . . . 
H21A H 0.3617 0.6471 0.8684 0.046 Uiso 1 1 calc R . . 
H21B H 0.4285 0.6569 0.8063 0.046 Uiso 1 1 calc R . . 
H21C H 0.3097 0.6540 0.8006 0.046 Uiso 1 1 calc R . . 
C22 C 0.15336(18) 0.74288(17) 0.84969(11) 0.0231(5) Uani 1 1 d . . . 
H22 H 0.1819 0.6803 0.8557 0.028 Uiso 1 1 calc R . . 
C23 C 0.1320(2) 0.75378(19) 0.77886(12) 0.0313(6) Uani 1 1 d . . . 
H23A H 0.1041 0.8146 0.7709 0.047 Uiso 1 1 calc R . . 
H23B H 0.0842 0.7070 0.7654 0.047 Uiso 1 1 calc R . . 
H23C H 0.1941 0.7466 0.7550 0.047 Uiso 1 1 calc R . . 
C24 C 0.05808(19) 0.74745(19) 0.88906(12) 0.0293(6) Uani 1 1 d . . . 
H24A H 0.0081 0.7061 0.8711 0.044 Uiso 1 1 calc R . . 
H24B H 0.0323 0.8102 0.8888 0.044 Uiso 1 1 calc R . . 
H24C H 0.0727 0.7290 0.9325 0.044 Uiso 1 1 calc R . . 
C25 C 0.00714(16) 0.97653(17) 0.98389(11) 0.0205(5) Uani 1 1 d . . . 
H25 H -0.0284 0.9460 0.9482 0.025 Uiso 1 1 calc R . . 
C26 C 0.05613(19) 0.90056(18) 1.02292(12) 0.0248(5) Uani 1 1 d . . . 
H26A H 0.0057 0.8554 1.0351 0.037 Uiso 1 1 calc R . . 
H26B H 0.0861 0.9270 1.0609 0.037 Uiso 1 1 calc R . . 
H26C H 0.1079 0.8706 0.9977 0.037 Uiso 1 1 calc R . . 
C27 C -0.07256(18) 1.02359(19) 1.02425(12) 0.0268(5) Uani 1 1 d . . . 
H27A H -0.0405 1.0558 1.0594 0.040 Uiso 1 1 calc R . . 
H27B H -0.1187 0.9775 1.0409 0.040 Uiso 1 1 calc R . . 
H27C H -0.1095 1.0675 0.9983 0.040 Uiso 1 1 calc R . . 
C28 C 0.02466(18) 1.15571(18) 0.92655(12) 0.0253(5) Uani 1 1 d . . . 
H28 H -0.0094 1.1763 0.9661 0.030 Uiso 1 1 calc R . . 
C29 C -0.0568(2) 1.1320(2) 0.87890(14) 0.0363(7) Uani 1 1 d . . . 
H29A H -0.0265 1.1199 0.8377 0.055 Uiso 1 1 calc R . . 
H29B H -0.1033 1.1834 0.8753 0.055 Uiso 1 1 calc R . . 
H29C H -0.0929 1.0775 0.8932 0.055 Uiso 1 1 calc R . . 
C30 C 0.0855(2) 1.2363(2) 0.90226(18) 0.0473(9) Uani 1 1 d . . . 
H30A H 0.0414 1.2887 0.8950 0.071 Uiso 1 1 calc R . . 
H30B H 0.1182 1.2193 0.8626 0.071 Uiso 1 1 calc R . . 
H30C H 0.1362 1.2528 0.9336 0.071 Uiso 1 1 calc R . . 
C31 C 0.34374(18) 1.20441(16) 0.85431(11) 0.0216(5) Uani 1 1 d . . . 
H31 H 0.2782 1.2256 0.8373 0.026 Uiso 1 1 calc R . . 
C32 C 0.3452(2) 1.22739(18) 0.92481(12) 0.0256(5) Uani 1 1 d . . . 
H32A H 0.3297 1.2924 0.9307 0.038 Uiso 1 1 calc R . . 
H32B H 0.4114 1.2143 0.9421 0.038 Uiso 1 1 calc R . . 
H32C H 0.2953 1.1902 0.9468 0.038 Uiso 1 1 calc R . . 
C33 C 0.42532(19) 1.26078(18) 0.82103(13) 0.0280(6) Uani 1 1 d . . . 
H33A H 0.4910 1.2369 0.8327 0.042 Uiso 1 1 calc R . . 
H33B H 0.4202 1.3249 0.8341 0.042 Uiso 1 1 calc R . . 
H33C H 0.4166 1.2564 0.7752 0.042 Uiso 1 1 calc R . . 
C34 C 0.39424(19) 1.07344(18) 0.75833(11) 0.0254(5) Uani 1 1 d . . . 
H34 H 0.4572 1.1099 0.7571 0.030 Uiso 1 1 calc R . . 
C35 C 0.3229(2) 1.1187(2) 0.71089(12) 0.0327(6) Uani 1 1 d . . . 
H35A H 0.2735 1.0738 0.6967 0.049 Uiso 1 1 calc R . . 
H35B H 0.3608 1.1410 0.6745 0.049 Uiso 1 1 calc R . . 
H35C H 0.2888 1.1702 0.7312 0.049 Uiso 1 1 calc R . . 
C36 C 0.4215(2) 0.9776(2) 0.73613(13) 0.0399(7) Uani 1 1 d . . . 
H36A H 0.4503 0.9809 0.6937 0.060 Uiso 1 1 calc R . . 
H36B H 0.3615 0.9394 0.7352 0.060 Uiso 1 1 calc R . . 
H36C H 0.4702 0.9508 0.7652 0.060 Uiso 1 1 calc R . . 
C37 C 0.04941(18) 0.99124(18) 0.76544(11) 0.0237(5) Uani 1 1 d . . . 
C38 C 0.02778(19) 1.0229(2) 0.70473(12) 0.0290(6) Uani 1 1 d . . . 
H38 H 0.0776 1.0555 0.6822 0.035 Uiso 1 1 calc R . . 
C39 C -0.0646(2) 1.0083(2) 0.67599(12) 0.0321(6) Uani 1 1 d . . . 
H39 H -0.0755 1.0308 0.6345 0.039 Uiso 1 1 calc R . . 
C40 C -0.1400(2) 0.96216(18) 0.70622(13) 0.0303(6) Uani 1 1 d . . . 
C41 C -0.1213(2) 0.9306(2) 0.76682(15) 0.0378(7) Uani 1 1 d . . . 
H41 H -0.1724 0.8991 0.7889 0.045 Uiso 1 1 calc R . . 
C42 C -0.0291(2) 0.9442(2) 0.79615(13) 0.0327(6) Uani 1 1 d . . . 
H42 H -0.0188 0.9213 0.8376 0.039 Uiso 1 1 calc R . . 
C43 C -0.2389(2) 0.9445(2) 0.67439(17) 0.0461(8) Uani 1 1 d . . . 
H43A H -0.2393 0.8826 0.6567 0.069 Uiso 1 1 calc R . . 
H43B H -0.2487 0.9891 0.6404 0.069 Uiso 1 1 calc R . . 
H43C H -0.2927 0.9505 0.7054 0.069 Uiso 1 1 calc R . . 
  
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Fe1 0.01467(14) 0.01739(15) 0.01538(14) 0.00110(13) 0.00016(12) -0.00133(12) 
N1 0.0230(10) 0.0267(12) 0.0210(10) 0.0048(9) 0.0034(8) -0.0001(9) 
P1 0.0195(3) 0.0180(3) 0.0159(3) -0.0007(2) 0.0022(2) -0.0013(2) 
P2 0.0148(3) 0.0191(3) 0.0197(3) 0.0019(2) 0.0005(2) 0.0013(2) 
P3 0.0165(3) 0.0193(3) 0.0180(3) 0.0009(2) 0.0009(2) -0.0034(2) 
Si1 0.0154(3) 0.0165(3) 0.0164(3) -0.0003(2) -0.0007(2) 0.0012(2) 
C1 0.0154(10) 0.0203(11) 0.0177(10) 0.0008(9) 0.0027(8) 0.0019(9) 
C2 0.0125(10) 0.0194(12) 0.0204(11) -0.0002(9) 0.0011(8) 0.0037(8) 
C3 0.0229(12) 0.0214(12) 0.0224(12) -0.0002(10) -0.0047(9) 0.0021(9) 
C4 0.0257(12) 0.0301(14) 0.0212(12) 0.0060(10) -0.0009(9) 0.0021(10) 
C5 0.0270(12) 0.0210(12) 0.0272(12) 0.0067(10) 0.0001(10) 0.0018(10) 
C6 0.0217(12) 0.0186(12) 0.0260(12) -0.0020(10) 0.0013(9) -0.0010(9) 
C7 0.0179(11) 0.0170(11) 0.0219(11) 0.0013(9) 0.0017(9) 0.0002(8) 
C8 0.0213(11) 0.0160(11) 0.0171(10) 0.0008(9) 0.0002(8) -0.0013(9) 
C9 0.0202(11) 0.0220(13) 0.0243(12) -0.0028(10) -0.0018(9) -0.0002(9) 
C10 0.0269(12) 0.0279(13) 0.0241(12) -0.0066(11) -0.0026(11) -0.0025(10) 
C11 0.0292(13) 0.0286(14) 0.0278(13) -0.0125(11) 0.0046(10) 0.0001(11) 
C12 0.0216(12) 0.0232(13) 0.0299(13) -0.0049(10) 0.0028(10) 0.0025(10) 
C13 0.0158(10) 0.0190(12) 0.0259(12) -0.0018(10) 0.0005(9) -0.0024(9) 
C14 0.0174(10) 0.0149(11) 0.0243(11) -0.0020(10) -0.0002(8) 0.0010(9) 
C15 0.0206(11) 0.0231(14) 0.0304(13) -0.0009(11) -0.0023(9) 0.0014(10) 
C16 0.0202(12) 0.0273(14) 0.0462(16) 0.0001(13) -0.0097(11) 0.0020(11) 
C17 0.0151(11) 0.0330(15) 0.0520(17) 0.0046(13) -0.0007(11) 0.0007(11) 
C18 0.0217(12) 0.0264(14) 0.0378(14) 0.0059(12) 0.0020(11) -0.0006(10) 
C19 0.0290(13) 0.0210(13) 0.0228(12) -0.0022(10) 0.0095(10) 0.0005(10) 
C20 0.0237(12) 0.0247(13) 0.0347(15) -0.0037(11) 0.0096(10) 0.0026(10) 
C21 0.0333(14) 0.0226(14) 0.0367(15) -0.0061(11) 0.0137(12) 0.0017(11) 
C22 0.0249(12) 0.0231(13) 0.0214(11) -0.0031(10) -0.0004(10) -0.0070(10) 
C23 0.0408(16) 0.0291(15) 0.0239(13) -0.0027(11) -0.0042(11) -0.0039(12) 
C24 0.0251(13) 0.0328(15) 0.0299(14) -0.0052(11) -0.0007(10) -0.0061(11) 
C25 0.0174(10) 0.0226(12) 0.0216(11) -0.0009(10) 0.0029(8) -0.0011(9) 
C26 0.0232(12) 0.0249(14) 0.0262(13) 0.0042(10) 0.0050(10) -0.0008(10) 
C27 0.0219(11) 0.0267(14) 0.0319(13) -0.0004(11) 0.0090(10) -0.0011(10) 
C28 0.0196(11) 0.0255(14) 0.0307(13) 0.0074(11) 0.0038(10) 0.0062(10) 
C29 0.0304(14) 0.0445(17) 0.0342(15) 0.0049(14) -0.0077(12) 0.0140(12) 
C30 0.0290(15) 0.0358(18) 0.077(2) 0.0282(17) 0.0050(15) 0.0071(13) 
C31 0.0183(11) 0.0211(12) 0.0256(12) 0.0033(9) -0.0011(9) -0.0040(9) 
C32 0.0298(13) 0.0177(12) 0.0294(13) -0.0022(10) 0.0018(11) -0.0041(10) 
C33 0.0267(13) 0.0214(13) 0.0358(15) 0.0038(11) 0.0027(11) -0.0058(10) 
C34 0.0266(12) 0.0271(14) 0.0225(12) 0.0015(10) 0.0070(10) -0.0066(11) 
C35 0.0342(15) 0.0436(17) 0.0201(12) 0.0056(12) 0.0010(11) -0.0114(13) 
C36 0.061(2) 0.0325(16) 0.0267(14) -0.0026(13) 0.0160(13) -0.0014(15) 
C37 0.0259(12) 0.0233(13) 0.0220(11) -0.0027(10) -0.0051(9) 0.0025(10) 
C38 0.0278(13) 0.0352(15) 0.0241(12) 0.0009(12) 0.0008(10) 0.0033(12) 
C39 0.0361(14) 0.0362(16) 0.0240(13) -0.0033(12) -0.0075(11) 0.0095(13) 
C40 0.0282(13) 0.0231(14) 0.0396(15) -0.0052(11) -0.0116(11) 0.0030(10) 
C41 0.0283(14) 0.0344(17) 0.0508(18) 0.0093(14) -0.0049(13) -0.0079(12) 
C42 0.0317(14) 0.0353(16) 0.0311(14) 0.0095(12) -0.0062(11) -0.0046(12) 
C43 0.0375(16) 0.0368(17) 0.064(2) -0.0057(16) -0.0226(15) 0.0022(14) 
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
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 1.963(2) . ? 
Fe1 Si1 2.3130(7) . ? 
Fe1 P3 2.3514(7) . ? 
Fe1 P2 2.3801(7) . ? 
Fe1 P1 2.4046(8) . ? 
N1 C37 1.359(3) . ? 
N1 H1 0.839(17) . ? 
P1 C1 1.843(2) . ? 
P1 C22 1.863(2) . ? 
P1 C19 1.890(2) . ? 
P2 C7 1.846(2) . ? 
P2 C28 1.878(3) . ? 
P2 C25 1.884(2) . ? 
P3 C13 1.839(2) . ? 
P3 C34 1.874(2) . ? 
P3 C31 1.889(2) . ? 
Si1 C8 1.894(2) . ? 
Si1 C14 1.901(2) . ? 
Si1 C2 1.906(2) . ? 
C1 C6 1.401(3) . ? 
C1 C2 1.402(3) . ? 
C2 C3 1.398(3) . ? 
C3 C4 1.395(3) . ? 
C3 H3 0.9500 . ? 
C4 C5 1.376(4) . ? 
C4 H4 0.9500 . ? 
C5 C6 1.389(3) . ? 
C5 H5 0.9500 . ? 
C6 H6 0.9500 . ? 
C7 C8 1.404(3) . ? 
C7 C12 1.405(3) . ? 
C8 C9 1.404(3) . ? 
C9 C10 1.383(3) . ? 
C9 H9 0.9500 . ? 
C10 C11 1.384(4) . ? 
C10 H10 0.9500 . ? 
C11 C12 1.384(3) . ? 
C11 H11 0.9500 . ? 
C12 H12 0.9500 . ? 
C13 C18 1.402(3) . ? 
C13 C14 1.405(3) . ? 
C14 C15 1.404(3) . ? 
C15 C16 1.388(3) . ? 
C15 H15 0.9500 . ? 
C16 C17 1.386(4) . ? 
C16 H16 0.9500 . ? 
C17 C18 1.391(4) . ? 
C17 H17 0.9500 . ? 
C18 H18 0.9500 . ? 
C19 C20 1.529(4) . ? 
C19 C21 1.536(4) . ? 
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 1.528(3) . ? 
C22 C23 1.536(3) . ? 
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 C26 1.533(3) . ? 
C25 C27 1.533(3) . ? 
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 C30 1.523(4) . ? 
C28 C29 1.528(4) . ? 
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 1.532(3) . ? 
C31 C33 1.541(3) . ? 
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 C36 1.523(4) . ? 
C34 C35 1.538(4) . ? 
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 . ? 
C37 C38 1.398(3) . ? 
C37 C42 1.416(4) . ? 
C38 C39 1.397(4) . ? 
C38 H38 0.9500 . ? 
C39 C40 1.375(4) . ? 
C39 H39 0.9500 . ? 
C40 C41 1.387(4) . ? 
C40 C43 1.511(4) . ? 
C41 C42 1.399(4) . ? 
C41 H41 0.9500 . ? 
C42 H42 0.9500 . ? 
C43 H43A 0.9800 . ? 
C43 H43B 0.9800 . ? 
C43 H43C 0.9800 . ? 
  
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 Si1 174.10(7) . . ? 
N1 Fe1 P3 94.75(7) . . ? 
Si1 Fe1 P3 79.50(2) . . ? 
N1 Fe1 P2 102.08(6) . . ? 
Si1 Fe1 P2 79.47(2) . . ? 
P3 Fe1 P2 115.64(3) . . ? 
N1 Fe1 P1 105.20(7) . . ? 
Si1 Fe1 P1 78.51(2) . . ? 
P3 Fe1 P1 113.12(2) . . ? 
P2 Fe1 P1 120.84(2) . . ? 
C37 N1 Fe1 143.02(18) . . ? 
C37 N1 H1 105(2) . . ? 
Fe1 N1 H1 112(2) . . ? 
C1 P1 C22 102.67(11) . . ? 
C1 P1 C19 101.41(11) . . ? 
C22 P1 C19 99.99(11) . . ? 
C1 P1 Fe1 111.33(7) . . ? 
C22 P1 Fe1 118.78(9) . . ? 
C19 P1 Fe1 119.98(8) . . ? 
C7 P2 C28 102.32(11) . . ? 
C7 P2 C25 101.20(11) . . ? 
C28 P2 C25 100.71(11) . . ? 
C7 P2 Fe1 112.57(8) . . ? 
C28 P2 Fe1 120.96(8) . . ? 
C25 P2 Fe1 116.35(8) . . ? 
C13 P3 C34 103.43(11) . . ? 
C13 P3 C31 99.27(11) . . ? 
C34 P3 C31 99.61(11) . . ? 
C13 P3 Fe1 112.92(8) . . ? 
C34 P3 Fe1 119.71(8) . . ? 
C31 P3 Fe1 118.85(8) . . ? 
C8 Si1 C14 106.10(10) . . ? 
C8 Si1 C2 105.59(10) . . ? 
C14 Si1 C2 108.01(10) . . ? 
C8 Si1 Fe1 112.76(7) . . ? 
C14 Si1 Fe1 112.09(8) . . ? 
C2 Si1 Fe1 111.87(7) . . ? 
C6 C1 C2 120.6(2) . . ? 
C6 C1 P1 125.12(18) . . ? 
C2 C1 P1 114.21(17) . . ? 
C3 C2 C1 118.2(2) . . ? 
C3 C2 Si1 125.63(18) . . ? 
C1 C2 Si1 115.64(16) . . ? 
C4 C3 C2 121.1(2) . . ? 
C4 C3 H3 119.4 . . ? 
C2 C3 H3 119.4 . . ? 
C5 C4 C3 119.9(2) . . ? 
C5 C4 H4 120.0 . . ? 
C3 C4 H4 120.0 . . ? 
C4 C5 C6 120.4(2) . . ? 
C4 C5 H5 119.8 . . ? 
C6 C5 H5 119.8 . . ? 
C5 C6 C1 119.7(2) . . ? 
C5 C6 H6 120.1 . . ? 
C1 C6 H6 120.1 . . ? 
C8 C7 C12 119.5(2) . . ? 
C8 C7 P2 114.52(17) . . ? 
C12 C7 P2 125.99(18) . . ? 
C7 C8 C9 118.8(2) . . ? 
C7 C8 Si1 115.87(17) . . ? 
C9 C8 Si1 125.22(17) . . ? 
C10 C9 C8 121.1(2) . . ? 
C10 C9 H9 119.4 . . ? 
C8 C9 H9 119.4 . . ? 
C11 C10 C9 119.7(2) . . ? 
C11 C10 H10 120.1 . . ? 
C9 C10 H10 120.1 . . ? 
C10 C11 C12 120.5(2) . . ? 
C10 C11 H11 119.7 . . ? 
C12 C11 H11 119.7 . . ? 
C11 C12 C7 120.3(2) . . ? 
C11 C12 H12 119.8 . . ? 
C7 C12 H12 119.8 . . ? 
C18 C13 C14 119.9(2) . . ? 
C18 C13 P3 125.99(19) . . ? 
C14 C13 P3 113.98(16) . . ? 
C15 C14 C13 118.3(2) . . ? 
C15 C14 Si1 126.05(18) . . ? 
C13 C14 Si1 115.65(16) . . ? 
C16 C15 C14 121.4(2) . . ? 
C16 C15 H15 119.3 . . ? 
C14 C15 H15 119.3 . . ? 
C17 C16 C15 120.0(2) . . ? 
C17 C16 H16 120.0 . . ? 
C15 C16 H16 120.0 . . ? 
C16 C17 C18 119.7(2) . . ? 
C16 C17 H17 120.2 . . ? 
C18 C17 H17 120.2 . . ? 
C17 C18 C13 120.7(3) . . ? 
C17 C18 H18 119.6 . . ? 
C13 C18 H18 119.6 . . ? 
C20 C19 C21 108.9(2) . . ? 
C20 C19 P1 111.41(16) . . ? 
C21 C19 P1 115.12(17) . . ? 
C20 C19 H19 107.0 . . ? 
C21 C19 H19 107.0 . . ? 
P1 C19 H19 107.0 . . ? 
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 111.9(2) . . ? 
C24 C22 P1 112.90(17) . . ? 
C23 C22 P1 110.97(17) . . ? 
C24 C22 H22 106.9 . . ? 
C23 C22 H22 106.9 . . ? 
P1 C22 H22 106.9 . . ? 
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 . . ? 
C26 C25 C27 108.9(2) . . ? 
C26 C25 P2 111.15(16) . . ? 
C27 C25 P2 115.80(18) . . ? 
C26 C25 H25 106.9 . . ? 
C27 C25 H25 106.9 . . ? 
P2 C25 H25 106.9 . . ? 
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 . . ? 
C30 C28 C29 109.6(2) . . ? 
C30 C28 P2 112.91(18) . . ? 
C29 C28 P2 112.55(19) . . ? 
C30 C28 H28 107.1 . . ? 
C29 C28 H28 107.1 . . ? 
P2 C28 H28 107.1 . . ? 
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 108.7(2) . . ? 
C32 C31 P3 110.47(16) . . ? 
C33 C31 P3 115.87(17) . . ? 
C32 C31 H31 107.1 . . ? 
C33 C31 H31 107.1 . . ? 
P3 C31 H31 107.1 . . ? 
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 . . ? 
C36 C34 C35 110.1(2) . . ? 
C36 C34 P3 113.04(18) . . ? 
C35 C34 P3 114.24(18) . . ? 
C36 C34 H34 106.3 . . ? 
C35 C34 H34 106.3 . . ? 
P3 C34 H34 106.3 . . ? 
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 . . ? 
N1 C37 C38 122.6(2) . . ? 
N1 C37 C42 122.0(2) . . ? 
C38 C37 C42 115.4(2) . . ? 
C39 C38 C37 122.3(2) . . ? 
C39 C38 H38 118.8 . . ? 
C37 C38 H38 118.8 . . ? 
C40 C39 C38 121.7(2) . . ? 
C40 C39 H39 119.2 . . ? 
C38 C39 H39 119.2 . . ? 
C39 C40 C41 117.5(2) . . ? 
C39 C40 C43 121.5(3) . . ? 
C41 C40 C43 121.0(3) . . ? 
C40 C41 C42 121.6(3) . . ? 
C40 C41 H41 119.2 . . ? 
C42 C41 H41 119.2 . . ? 
C41 C42 C37 121.5(3) . . ? 
C41 C42 H42 119.3 . . ? 
C37 C42 H42 119.3 . . ? 
C40 C43 H43A 109.5 . . ? 
C40 C43 H43B 109.5 . . ? 
H43A C43 H43B 109.5 . . ? 
C40 C43 H43C 109.5 . . ? 
H43A C43 H43C 109.5 . . ? 
H43B C43 H43C 109.5 . . ? 
  
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              30.03 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    0.363 
_refine_diff_density_min   -0.239 
_refine_diff_density_rms    0.064