# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2010

data_global

_journal_coden_Cambridge         440
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Yang, Jian'
'Fasulo, Meg'
'Tilley, T.'

_publ_contact_author_name        'Yang, Jian'
_publ_contact_author_email       tdtilley@berkeley.edu

_publ_section_title              
;
(MeQn2SiH)Fe[N(SiMe3)2]2 (Qn = 8-Quinolyl):
An Unusual delta-Agostic Iron Complex Containing an
eta1-SiH Interaction
;

# Attachment '- jian2.cif'

data_jian2
_database_code_depnum_ccdc_archive 'CCDC 784610'
#TrackingRef '- jian2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H52 Fe N4 Si5'
_chemical_formula_sum            'C31 H52 Fe N4 Si5'
_chemical_formula_weight         677.07

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3439(8)
_cell_length_b                   11.7230(8)
_cell_length_c                   14.6618(10)
_cell_angle_alpha                86.7540(10)
_cell_angle_beta                 85.8280(10)
_cell_angle_gamma                83.0680(10)
_cell_volume                     1928.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    138(2)
_cell_measurement_reflns_used    9785
_cell_measurement_theta_min      4.185
_cell_measurement_theta_max      25.337

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             724
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8939
_exptl_absorpt_correction_T_max  0.9719
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      138(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-I CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            49035
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         25.36
_reflns_number_total             7057
_reflns_number_gt                5998
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 v. 2009.1'
_computing_cell_refinement       'Bruker APEX2 v. 2009.1'
_computing_data_reduction        'Bruker APEX2 v. 2009.1'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  CIFTAB

_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^)+(0.0414P)^2^+0.0000P] 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_number_reflns         7057
_refine_ls_number_parameters     374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0953
_refine_ls_wR_factor_gt          0.0912
_refine_ls_goodness_of_fit_ref   1.447
_refine_ls_restrained_S_all      1.447
_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 0.30043(2) 0.65685(2) 0.259245(18) 0.02503(9) Uani 1 1 d . . .
Si1 Si 0.36010(4) 0.83618(4) 0.10831(3) 0.02272(13) Uani 1 1 d . . .
Si2 Si 0.21306(5) 0.48398(4) 0.12805(4) 0.02614(13) Uani 1 1 d . . .
Si3 Si 0.18667(5) 0.43880(5) 0.33503(4) 0.03199(15) Uani 1 1 d . . .
Si4 Si 0.11677(5) 0.84238(5) 0.35078(4) 0.03194(14) Uani 1 1 d . . .
Si5 Si 0.36402(6) 0.81854(5) 0.41546(4) 0.04130(16) Uani 1 1 d . . .
N1 N 0.48580(14) 0.61436(13) 0.21911(12) 0.0317(4) Uani 1 1 d . . .
N2 N 0.16208(14) 0.85996(13) -0.01499(11) 0.0292(4) Uani 1 1 d . . .
N3 N 0.23660(13) 0.51248(12) 0.23877(10) 0.0264(4) Uani 1 1 d . . .
N4 N 0.26315(15) 0.78197(13) 0.34313(11) 0.0302(4) Uani 1 1 d . . .
C1 C 0.5325(2) 0.51165(18) 0.24993(17) 0.0449(6) Uani 1 1 d . . .
H1A H 0.4799 0.4572 0.2709 0.054 Uiso 1 1 calc R . .
C2 C 0.6548(2) 0.4788(2) 0.2533(2) 0.0592(7) Uani 1 1 d . . .
H2B H 0.6835 0.4034 0.2749 0.071 Uiso 1 1 calc R . .
C3 C 0.7318(2) 0.55542(19) 0.2255(2) 0.0570(7) Uani 1 1 d . . .
H3A H 0.8150 0.5350 0.2293 0.068 Uiso 1 1 calc R . .
C4 C 0.68762(18) 0.66586(17) 0.19082(16) 0.0392(5) Uani 1 1 d . . .
C5 C 0.76290(19) 0.74954(19) 0.16170(18) 0.0463(6) Uani 1 1 d . . .
H5A H 0.8466 0.7319 0.1646 0.056 Uiso 1 1 calc R . .
C6 C 0.71730(18) 0.85516(18) 0.12955(16) 0.0420(5) Uani 1 1 d . . .
H6A H 0.7683 0.9126 0.1129 0.050 Uiso 1 1 calc R . .
C7 C 0.59412(17) 0.87922(17) 0.12098(14) 0.0329(5) Uani 1 1 d . . .
H7A H 0.5639 0.9529 0.0967 0.040 Uiso 1 1 calc R . .
C8 C 0.51515(16) 0.80046(15) 0.14620(13) 0.0256(4) Uani 1 1 d . . .
C9 C 0.56312(17) 0.69229(16) 0.18562(14) 0.0293(4) Uani 1 1 d . . .
C10 C 0.06351(18) 0.87484(17) -0.05889(15) 0.0362(5) Uani 1 1 d . . .
H10A H -0.0100 0.8884 -0.0236 0.043 Uiso 1 1 calc R . .
C11 C 0.0601(2) 0.87194(18) -0.15442(16) 0.0409(5) Uani 1 1 d . . .
H11A H -0.0138 0.8838 -0.1822 0.049 Uiso 1 1 calc R . .
C12 C 0.1636(2) 0.85198(18) -0.20609(15) 0.0395(5) Uani 1 1 d . . .
H12A H 0.1632 0.8503 -0.2708 0.047 Uiso 1 1 calc R . .
C13 C 0.27250(18) 0.83367(16) -0.16315(13) 0.0319(5) Uani 1 1 d . . .
C14 C 0.38502(19) 0.81068(18) -0.21095(14) 0.0379(5) Uani 1 1 d . . .
H14A H 0.3903 0.8096 -0.2759 0.045 Uiso 1 1 calc R . .
C15 C 0.48512(19) 0.79028(18) -0.16504(14) 0.0379(5) Uani 1 1 d . . .
H15A H 0.5598 0.7730 -0.1980 0.045 Uiso 1 1 calc R . .
C16 C 0.48000(17) 0.79428(16) -0.06896(13) 0.0292(4) Uani 1 1 d . . .
H16A H 0.5515 0.7787 -0.0382 0.035 Uiso 1 1 calc R . .
C17 C 0.37318(16) 0.82036(15) -0.01845(13) 0.0243(4) Uani 1 1 d . . .
C18 C 0.26733(16) 0.83836(14) -0.06679(12) 0.0247(4) Uani 1 1 d . . .
C19 C 0.04089(18) 0.82239(18) 0.24475(15) 0.0377(5) Uani 1 1 d . . .
H19A H 0.0487 0.7404 0.2326 0.057 Uiso 1 1 calc R . .
H19B H 0.0778 0.8645 0.1928 0.057 Uiso 1 1 calc R . .
H19C H -0.0436 0.8518 0.2532 0.057 Uiso 1 1 calc R . .
C20 C 0.0232(2) 0.77646(19) 0.44559(17) 0.0539(7) Uani 1 1 d . . .
H20A H 0.0297 0.6931 0.4395 0.081 Uiso 1 1 calc R . .
H20B H -0.0600 0.8093 0.4421 0.081 Uiso 1 1 calc R . .
H20C H 0.0511 0.7925 0.5047 0.081 Uiso 1 1 calc R . .
C21 C 0.0982(2) 1.00113(17) 0.36894(15) 0.0407(5) Uani 1 1 d . . .
H21A H 0.1366 1.0154 0.4243 0.061 Uiso 1 1 calc R . .
H21B H 0.0133 1.0292 0.3760 0.061 Uiso 1 1 calc R . .
H21C H 0.1351 1.0415 0.3160 0.061 Uiso 1 1 calc R . .
C22 C 0.2954(3) 0.8416(3) 0.53487(16) 0.0680(8) Uani 1 1 d . . .
H22A H 0.2593 0.7730 0.5581 0.102 Uiso 1 1 calc R . .
H22B H 0.2342 0.9081 0.5337 0.102 Uiso 1 1 calc R . .
H22C H 0.3572 0.8557 0.5749 0.102 Uiso 1 1 calc R . .
C23 C 0.4303(2) 0.9530(2) 0.37572(17) 0.0529(6) Uani 1 1 d . . .
H23A H 0.4674 0.9443 0.3137 0.079 Uiso 1 1 calc R . .
H23B H 0.4906 0.9667 0.4172 0.079 Uiso 1 1 calc R . .
H23C H 0.3676 1.0183 0.3756 0.079 Uiso 1 1 calc R . .
C24 C 0.4927(3) 0.7048(2) 0.4312(2) 0.0667(8) Uani 1 1 d . . .
H24A H 0.5334 0.6874 0.3715 0.100 Uiso 1 1 calc R . .
H24B H 0.4636 0.6350 0.4599 0.100 Uiso 1 1 calc R . .
H24C H 0.5484 0.7324 0.4706 0.100 Uiso 1 1 calc R . .
C25 C 0.34746(18) 0.50052(17) 0.04959(14) 0.0361(5) Uani 1 1 d . . .
H25A H 0.3709 0.5777 0.0538 0.054 Uiso 1 1 calc R . .
H25B H 0.3293 0.4897 -0.0135 0.054 Uiso 1 1 calc R . .
H25C H 0.4128 0.4429 0.0672 0.054 Uiso 1 1 calc R . .
C26 C 0.08768(19) 0.58206(18) 0.08023(15) 0.0383(5) Uani 1 1 d . . .
H26A H 0.1023 0.6622 0.0847 0.057 Uiso 1 1 calc R . .
H26B H 0.0130 0.5691 0.1151 0.057 Uiso 1 1 calc R . .
H26C H 0.0820 0.5663 0.0159 0.057 Uiso 1 1 calc R . .
C27 C 0.17473(19) 0.33443(17) 0.11452(16) 0.0397(5) Uani 1 1 d . . .
H27A H 0.2373 0.2781 0.1385 0.060 Uiso 1 1 calc R . .
H27B H 0.1683 0.3226 0.0495 0.060 Uiso 1 1 calc R . .
H27C H 0.0986 0.3247 0.1484 0.060 Uiso 1 1 calc R . .
C28 C 0.0205(2) 0.4460(2) 0.34364(17) 0.0525(6) Uani 1 1 d . . .
H28A H -0.0059 0.4154 0.2887 0.079 Uiso 1 1 calc R . .
H28B H -0.0144 0.5262 0.3489 0.079 Uiso 1 1 calc R . .
H28C H -0.0052 0.4002 0.3978 0.079 Uiso 1 1 calc R . .
C29 C 0.2359(2) 0.49674(19) 0.44029(15) 0.0477(6) Uani 1 1 d . . .
H29A H 0.3229 0.4927 0.4364 0.072 Uiso 1 1 calc R . .
H29B H 0.2094 0.4510 0.4943 0.072 Uiso 1 1 calc R . .
H29C H 0.2011 0.5770 0.4454 0.072 Uiso 1 1 calc R . .
C30 C 0.2482(2) 0.28289(17) 0.34311(16) 0.0466(6) Uani 1 1 d . . .
H30A H 0.2264 0.2444 0.2903 0.070 Uiso 1 1 calc R . .
H30B H 0.2153 0.2465 0.3996 0.070 Uiso 1 1 calc R . .
H30C H 0.3351 0.2764 0.3437 0.070 Uiso 1 1 calc R . .
C31 C 0.29943(17) 0.98493(15) 0.13710(14) 0.0297(4) Uani 1 1 d . . .
H31A H 0.2185 1.0019 0.1168 0.045 Uiso 1 1 calc R . .
H31B H 0.3501 1.0394 0.1062 0.045 Uiso 1 1 calc R . .
H31C H 0.2977 0.9920 0.2035 0.045 Uiso 1 1 calc R . .
H1 H 0.2835(15) 0.7519(14) 0.1484(12) 0.020(4) Uiso 1 1 d . . .

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 0.03089(17) 0.02050(15) 0.02400(16) -0.00141(11) -0.00372(12) -0.00296(11)
Si1 0.0225(3) 0.0227(3) 0.0228(3) -0.0004(2) -0.0011(2) -0.0028(2)
Si2 0.0270(3) 0.0230(3) 0.0292(3) -0.0043(2) 0.0004(2) -0.0059(2)
Si3 0.0360(3) 0.0254(3) 0.0318(3) 0.0046(2) 0.0069(2) -0.0007(2)
Si4 0.0431(3) 0.0250(3) 0.0266(3) -0.0045(2) 0.0047(2) -0.0025(2)
Si5 0.0605(4) 0.0389(3) 0.0268(3) -0.0046(3) -0.0175(3) -0.0052(3)
N1 0.0303(9) 0.0249(8) 0.0406(10) 0.0004(7) -0.0107(8) -0.0022(7)
N2 0.0280(9) 0.0287(9) 0.0308(9) 0.0019(7) -0.0025(7) -0.0036(7)
N3 0.0303(9) 0.0216(8) 0.0269(9) 0.0003(6) 0.0012(7) -0.0047(6)
N4 0.0421(10) 0.0245(8) 0.0238(9) -0.0022(7) -0.0063(7) -0.0010(7)
C1 0.0402(13) 0.0268(11) 0.0684(17) 0.0017(11) -0.0146(11) -0.0023(9)
C2 0.0436(15) 0.0301(12) 0.103(2) 0.0084(13) -0.0261(14) 0.0047(10)
C3 0.0333(13) 0.0377(13) 0.102(2) -0.0043(13) -0.0260(13) 0.0034(10)
C4 0.0280(11) 0.0326(11) 0.0584(15) -0.0088(10) -0.0145(10) 0.0010(9)
C5 0.0231(11) 0.0435(13) 0.0744(18) -0.0142(12) -0.0099(11) -0.0035(9)
C6 0.0276(11) 0.0366(12) 0.0636(16) -0.0090(11) -0.0007(10) -0.0100(9)
C7 0.0295(11) 0.0295(10) 0.0405(12) -0.0051(9) -0.0028(9) -0.0046(8)
C8 0.0260(10) 0.0258(10) 0.0256(10) -0.0055(8) -0.0031(8) -0.0023(8)
C9 0.0262(10) 0.0266(10) 0.0364(12) -0.0086(8) -0.0074(8) -0.0028(8)
C10 0.0280(11) 0.0356(11) 0.0448(13) -0.0015(10) -0.0039(9) -0.0023(9)
C11 0.0405(13) 0.0395(12) 0.0443(14) 0.0007(10) -0.0187(11) -0.0031(10)
C12 0.0513(14) 0.0397(12) 0.0284(12) 0.0023(9) -0.0125(10) -0.0049(10)
C13 0.0429(12) 0.0270(10) 0.0265(11) -0.0004(8) -0.0045(9) -0.0059(9)
C14 0.0487(14) 0.0422(12) 0.0227(11) -0.0029(9) 0.0026(10) -0.0072(10)
C15 0.0375(12) 0.0448(13) 0.0309(12) -0.0096(10) 0.0107(9) -0.0069(10)
C16 0.0296(11) 0.0276(10) 0.0300(11) -0.0026(8) 0.0000(8) -0.0022(8)
C17 0.0289(10) 0.0197(9) 0.0242(10) 0.0016(7) 0.0003(8) -0.0046(7)
C18 0.0306(10) 0.0190(9) 0.0244(10) 0.0014(7) -0.0018(8) -0.0029(7)
C19 0.0294(11) 0.0389(12) 0.0445(13) -0.0099(10) 0.0002(9) -0.0007(9)
C20 0.0714(18) 0.0382(13) 0.0473(15) -0.0025(11) 0.0234(13) -0.0030(12)
C21 0.0569(14) 0.0287(11) 0.0354(13) -0.0065(9) -0.0008(11) 0.0014(10)
C22 0.106(2) 0.0751(19) 0.0271(13) -0.0056(13) -0.0179(14) -0.0162(17)
C23 0.0664(17) 0.0557(15) 0.0430(14) -0.0085(12) -0.0215(12) -0.0197(13)
C24 0.076(2) 0.0626(17) 0.0647(19) -0.0091(14) -0.0477(15) 0.0051(14)
C25 0.0403(12) 0.0342(11) 0.0340(12) -0.0079(9) 0.0068(9) -0.0082(9)
C26 0.0397(12) 0.0357(12) 0.0405(13) -0.0068(10) -0.0105(10) -0.0020(9)
C27 0.0425(13) 0.0310(11) 0.0477(14) -0.0068(10) -0.0011(10) -0.0117(9)
C28 0.0390(13) 0.0574(15) 0.0555(16) 0.0134(12) 0.0144(11) -0.0013(11)
C29 0.0716(17) 0.0375(12) 0.0303(12) 0.0080(10) 0.0008(11) 0.0019(11)
C30 0.0601(15) 0.0288(11) 0.0469(14) 0.0092(10) 0.0100(12) -0.0024(10)
C31 0.0306(11) 0.0267(10) 0.0313(11) -0.0032(8) -0.0007(9) -0.0015(8)

_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 N4 1.9550(15) . ?
Fe1 N3 1.9656(15) . ?
Fe1 N1 2.1486(16) . ?
Fe1 H1 1.926(17) . ?
Si1 C31 1.8559(18) . ?
Si1 C17 1.8716(19) . ?
Si1 C8 1.8750(19) . ?
Si1 H1 1.464(17) . ?
Si2 N3 1.7218(16) . ?
Si2 C25 1.864(2) . ?
Si2 C26 1.870(2) . ?
Si2 C27 1.8810(19) . ?
Si3 N3 1.7095(15) . ?
Si3 C29 1.868(2) . ?
Si3 C28 1.872(2) . ?
Si3 C30 1.877(2) . ?
Si4 N4 1.7232(17) . ?
Si4 C19 1.870(2) . ?
Si4 C20 1.875(2) . ?
Si4 C21 1.879(2) . ?
Si5 N4 1.7216(17) . ?
Si5 C23 1.873(2) . ?
Si5 C24 1.873(3) . ?
Si5 C22 1.884(3) . ?
N1 C1 1.324(3) . ?
N1 C9 1.387(2) . ?
N2 C10 1.319(3) . ?
N2 C18 1.372(2) . ?
C1 C2 1.397(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.354(3) . ?
C2 H2B 0.9500 . ?
C3 C4 1.411(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.406(3) . ?
C4 C9 1.416(3) . ?
C5 C6 1.356(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.405(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.380(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.426(3) . ?
C10 C11 1.406(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.354(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.415(3) . ?
C12 H12A 0.9500 . ?
C13 C18 1.414(3) . ?
C13 C14 1.415(3) . ?
C14 C15 1.352(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.409(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.384(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.426(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
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 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
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 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
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 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
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 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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
N4 Fe1 N3 136.46(7) . . ?
N4 Fe1 N1 115.72(7) . . ?
N3 Fe1 N1 101.46(6) . . ?
N4 Fe1 H1 96.1(5) . . ?
N3 Fe1 H1 106.7(5) . . ?
N1 Fe1 H1 89.2(5) . . ?
C31 Si1 C17 111.16(8) . . ?
C31 Si1 C8 110.70(9) . . ?
C17 Si1 C8 105.44(8) . . ?
C31 Si1 H1 111.6(7) . . ?
C17 Si1 H1 107.3(7) . . ?
C8 Si1 H1 110.5(7) . . ?
N3 Si2 C25 111.45(9) . . ?
N3 Si2 C26 112.72(9) . . ?
C25 Si2 C26 106.71(10) . . ?
N3 Si2 C27 114.01(9) . . ?
C25 Si2 C27 106.25(9) . . ?
C26 Si2 C27 105.14(10) . . ?
N3 Si3 C29 110.98(9) . . ?
N3 Si3 C28 111.36(9) . . ?
C29 Si3 C28 109.07(11) . . ?
N3 Si3 C30 114.25(9) . . ?
C29 Si3 C30 103.30(11) . . ?
C28 Si3 C30 107.48(11) . . ?
N4 Si4 C19 111.46(8) . . ?
N4 Si4 C20 113.90(10) . . ?
C19 Si4 C20 104.42(11) . . ?
N4 Si4 C21 113.56(9) . . ?
C19 Si4 C21 106.81(10) . . ?
C20 Si4 C21 105.99(10) . . ?
N4 Si5 C23 113.10(9) . . ?
N4 Si5 C24 113.63(10) . . ?
C23 Si5 C24 106.00(13) . . ?
N4 Si5 C22 112.17(11) . . ?
C23 Si5 C22 106.92(12) . . ?
C24 Si5 C22 104.35(13) . . ?
C1 N1 C9 117.88(17) . . ?
C1 N1 Fe1 114.60(14) . . ?
C9 N1 Fe1 125.43(12) . . ?
C10 N2 C18 117.06(17) . . ?
Si3 N3 Si2 125.48(9) . . ?
Si3 N3 Fe1 115.70(8) . . ?
Si2 N3 Fe1 117.88(8) . . ?
Si5 N4 Si4 121.25(9) . . ?
Si5 N4 Fe1 122.68(9) . . ?
Si4 N4 Fe1 115.60(9) . . ?
N1 C1 C2 123.8(2) . . ?
N1 C1 H1A 118.1 . . ?
C2 C1 H1A 118.1 . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 H2B 120.3 . . ?
C1 C2 H2B 120.3 . . ?
C2 C3 C4 119.5(2) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C5 C4 C3 122.2(2) . . ?
C5 C4 C9 119.42(19) . . ?
C3 C4 C9 118.4(2) . . ?
C6 C5 C4 120.64(19) . . ?
C6 C5 H5A 119.7 . . ?
C4 C5 H5A 119.7 . . ?
C5 C6 C7 119.61(19) . . ?
C5 C6 H6A 120.2 . . ?
C7 C6 H6A 120.2 . . ?
C8 C7 C6 122.90(19) . . ?
C8 C7 H7A 118.6 . . ?
C6 C7 H7A 118.6 . . ?
C7 C8 C9 117.00(17) . . ?
C7 C8 Si1 116.66(14) . . ?
C9 C8 Si1 125.55(14) . . ?
N1 C9 C4 120.88(17) . . ?
N1 C9 C8 118.91(16) . . ?
C4 C9 C8 120.21(18) . . ?
N2 C10 C11 124.3(2) . . ?
N2 C10 H10A 117.8 . . ?
C11 C10 H10A 117.8 . . ?
C12 C11 C10 118.9(2) . . ?
C12 C11 H11A 120.5 . . ?
C10 C11 H11A 120.5 . . ?
C11 C12 C13 119.6(2) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
C12 C13 C18 117.52(19) . . ?
C12 C13 C14 123.83(19) . . ?
C18 C13 C14 118.65(19) . . ?
C15 C14 C13 120.56(19) . . ?
C15 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
C14 C15 C16 120.81(19) . . ?
C14 C15 H15A 119.6 . . ?
C16 C15 H15A 119.6 . . ?
C17 C16 C15 121.47(19) . . ?
C17 C16 H16A 119.3 . . ?
C15 C16 H16A 119.3 . . ?
C16 C17 C18 117.58(17) . . ?
C16 C17 Si1 123.99(15) . . ?
C18 C17 Si1 118.42(13) . . ?
N2 C18 C13 122.55(17) . . ?
N2 C18 C17 116.58(17) . . ?
C13 C18 C17 120.86(17) . . ?
Si4 C19 H19A 109.5 . . ?
Si4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si5 C22 H22A 109.5 . . ?
Si5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si5 C23 H23A 109.5 . . ?
Si5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si5 C24 H24A 109.5 . . ?
Si5 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si5 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si3 C28 H28A 109.5 . . ?
Si3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si3 C29 H29A 109.5 . . ?
Si3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Fe1 N1 C1 112.87(16) . . . . ?
N3 Fe1 N1 C1 -43.87(17) . . . . ?
N4 Fe1 N1 C9 -50.27(18) . . . . ?
N3 Fe1 N1 C9 153.00(16) . . . . ?
C29 Si3 N3 Si2 178.62(11) . . . . ?
C28 Si3 N3 Si2 -59.66(14) . . . . ?
C30 Si3 N3 Si2 62.33(15) . . . . ?
C29 Si3 N3 Fe1 -12.79(13) . . . . ?
C28 Si3 N3 Fe1 108.93(12) . . . . ?
C30 Si3 N3 Fe1 -129.08(11) . . . . ?
C25 Si2 N3 Si3 -140.89(11) . . . . ?
C26 Si2 N3 Si3 99.15(12) . . . . ?
C27 Si2 N3 Si3 -20.61(15) . . . . ?
C25 Si2 N3 Fe1 50.74(12) . . . . ?
C26 Si2 N3 Fe1 -69.21(12) . . . . ?
C27 Si2 N3 Fe1 171.02(9) . . . . ?
N4 Fe1 N3 Si3 -36.60(14) . . . . ?
N1 Fe1 N3 Si3 112.30(9) . . . . ?
N4 Fe1 N3 Si2 132.90(9) . . . . ?
N1 Fe1 N3 Si2 -78.20(10) . . . . ?
C23 Si5 N4 Si4 -83.89(14) . . . . ?
C24 Si5 N4 Si4 155.20(13) . . . . ?
C22 Si5 N4 Si4 37.14(15) . . . . ?
C23 Si5 N4 Fe1 104.31(13) . . . . ?
C24 Si5 N4 Fe1 -16.60(16) . . . . ?
C22 Si5 N4 Fe1 -134.66(13) . . . . ?
C19 Si4 N4 Si5 162.82(10) . . . . ?
C20 Si4 N4 Si5 -79.35(14) . . . . ?
C21 Si4 N4 Si5 42.12(14) . . . . ?
C19 Si4 N4 Fe1 -24.83(12) . . . . ?
C20 Si4 N4 Fe1 93.00(12) . . . . ?
C21 Si4 N4 Fe1 -145.53(9) . . . . ?
N3 Fe1 N4 Si5 120.94(11) . . . . ?
N1 Fe1 N4 Si5 -24.87(12) . . . . ?
N3 Fe1 N4 Si4 -51.29(13) . . . . ?
N1 Fe1 N4 Si4 162.90(8) . . . . ?
C9 N1 C1 C2 2.1(3) . . . . ?
Fe1 N1 C1 C2 -162.4(2) . . . . ?
N1 C1 C2 C3 1.3(4) . . . . ?
C1 C2 C3 C4 -2.0(4) . . . . ?
C2 C3 C4 C5 179.4(3) . . . . ?
C2 C3 C4 C9 -0.6(4) . . . . ?
C3 C4 C5 C6 -179.4(2) . . . . ?
C9 C4 C5 C6 0.6(4) . . . . ?
C4 C5 C6 C7 -3.2(4) . . . . ?
C5 C6 C7 C8 1.7(3) . . . . ?
C6 C7 C8 C9 2.4(3) . . . . ?
C6 C7 C8 Si1 -168.01(17) . . . . ?
C31 Si1 C8 C7 -49.63(17) . . . . ?
C17 Si1 C8 C7 70.69(16) . . . . ?
C31 Si1 C8 C9 140.90(16) . . . . ?
C17 Si1 C8 C9 -98.78(17) . . . . ?
C1 N1 C9 C4 -4.8(3) . . . . ?
Fe1 N1 C9 C4 157.86(15) . . . . ?
C1 N1 C9 C8 175.68(19) . . . . ?
Fe1 N1 C9 C8 -21.7(3) . . . . ?
C5 C4 C9 N1 -175.9(2) . . . . ?
C3 C4 C9 N1 4.0(3) . . . . ?
C5 C4 C9 C8 3.6(3) . . . . ?
C3 C4 C9 C8 -176.4(2) . . . . ?
C7 C8 C9 N1 174.56(18) . . . . ?
Si1 C8 C9 N1 -16.0(3) . . . . ?
C7 C8 C9 C4 -5.0(3) . . . . ?
Si1 C8 C9 C4 164.45(16) . . . . ?
C18 N2 C10 C11 -1.2(3) . . . . ?
N2 C10 C11 C12 0.4(3) . . . . ?
C10 C11 C12 C13 0.5(3) . . . . ?
C11 C12 C13 C18 -0.6(3) . . . . ?
C11 C12 C13 C14 179.1(2) . . . . ?
C12 C13 C14 C15 -177.8(2) . . . . ?
C18 C13 C14 C15 1.9(3) . . . . ?
C13 C14 C15 C16 -1.6(3) . . . . ?
C14 C15 C16 C17 -0.7(3) . . . . ?
C15 C16 C17 C18 2.6(3) . . . . ?
C15 C16 C17 Si1 -176.11(15) . . . . ?
C31 Si1 C17 C16 116.53(16) . . . . ?
C8 Si1 C17 C16 -3.49(17) . . . . ?
C31 Si1 C17 C18 -62.18(16) . . . . ?
C8 Si1 C17 C18 177.81(13) . . . . ?
C10 N2 C18 C13 1.0(3) . . . . ?
C10 N2 C18 C17 -178.91(16) . . . . ?
C12 C13 C18 N2 -0.2(3) . . . . ?
C14 C13 C18 N2 -179.90(17) . . . . ?
C12 C13 C18 C17 179.76(17) . . . . ?
C14 C13 C18 C17 0.0(3) . . . . ?
C16 C17 C18 N2 177.70(16) . . . . ?
Si1 C17 C18 N2 -3.5(2) . . . . ?
C16 C17 C18 C13 -2.2(3) . . . . ?
Si1 C17 C18 C13 176.56(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.36
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.049