# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Polly Arnold'
_publ_contact_author_email       POLLY.ARNOLD@ED.AC.UK

_publ_section_title              
;
An unsupported transition metal - lanthanide bond;
synthesis and crystal structure of an Nd-Fe amido N-heterocyclic carbene
complex
;
loop_
_publ_author_name
'Polly Arnold'
'Stephen Liddle'
'Jonathan McMaster'

# Attachment 'ndtmsf.cif'

data_ndtmsf_compound1
_database_code_depnum_ccdc_archive 'CCDC 689392'

_audit_creation_date             '2008 May'
_audit_update_record             ?
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H55 Fe N4 Nd O2 Si3'
_chemical_formula_sum            'C29 H55 Fe N4 Nd O2 Si3'
_chemical_formula_weight         776.13

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'
O O 0.0106 0.0060 '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'
Nd Nd -0.1943 3.0179 '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                   11.1340(9)
_cell_length_b                   11.7943(9)
_cell_length_c                   15.6599(12)
_cell_angle_alpha                94.396(2)
_cell_angle_beta                 107.987(2)
_cell_angle_gamma                100.847(2)
_cell_volume                     1900.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    19327
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.41

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             802
_exptl_absorpt_coefficient_mu    1.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5548
_exptl_absorpt_correction_T_max  0.7812
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13589
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0387
_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       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6642
_reflns_number_gt                6078
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART v. 5.625 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT v. 6.36a (Bruker, 2000)'
_computing_data_reduction        'Bruker SAINT and SHELXTL (Bruker, 2001)'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'

_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^)+(0.0412P)^2^+1.7660P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   'geom, Me from difmap'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6642
_refine_ls_number_parameters     376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0853
_refine_ls_wR_factor_gt          0.0832
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.002
_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
Nd1 Nd 1.840315(19) 1.730699(18) 0.710441(14) 0.01895(8) Uani 1 1 d . . .
N1 N 1.7205(3) 1.4139(3) 0.6677(2) 0.0233(7) Uani 1 1 d . . .
N2 N 1.7059(3) 1.7738(3) 0.7793(2) 0.0246(7) Uani 1 1 d . . .
N3 N 1.5990(3) 1.5026(3) 0.7173(2) 0.0219(7) Uani 1 1 d . . .
C2 C 1.6948(4) 1.5213(3) 0.6803(3) 0.0223(9) Uani 1 1 d . . .
C4 C 1.5645(4) 1.3870(3) 0.7304(3) 0.0236(9) Uani 1 1 d . . .
C5 C 1.6417(4) 1.3324(3) 0.6975(3) 0.0260(9) Uani 1 1 d . . .
H5A H 1.6415 1.2517 0.6953 0.031 Uiso 1 1 calc R . .
C6 C 1.8101(4) 1.3826(4) 0.6205(3) 0.0301(10) Uani 1 1 d . . .
C7 C 1.8943(5) 1.3100(4) 0.6777(4) 0.0407(12) Uani 1 1 d . . .
H7A H 1.8391 1.2385 0.6847 0.061 Uiso 1 1 calc R . .
H7B H 1.9438 1.3551 0.7376 0.061 Uiso 1 1 calc R . .
H7C H 1.9541 1.2896 0.6476 0.061 Uiso 1 1 calc R . .
C8 C 1.8954(4) 1.4931(4) 0.6090(3) 0.0371(11) Uani 1 1 d . . .
H8A H 1.9477 1.5371 0.6689 0.056 Uiso 1 1 calc R . .
H8B H 1.8408 1.5412 0.5741 0.056 Uiso 1 1 calc R . .
H8C H 1.9526 1.4725 0.5767 0.056 Uiso 1 1 calc R . .
C9 C 1.7275(5) 1.3147(5) 0.5283(3) 0.0457(13) Uani 1 1 d . . .
H9A H 1.6714 1.2444 0.5362 0.069 Uiso 1 1 calc R . .
H9B H 1.7837 1.2923 0.4957 0.069 Uiso 1 1 calc R . .
H9C H 1.6740 1.3634 0.4934 0.069 Uiso 1 1 calc R . .
C10 C 1.5276(4) 1.5893(4) 0.7351(3) 0.0302(10) Uani 1 1 d . . .
H10A H 1.5309 1.5935 0.7992 0.036 Uiso 1 1 calc R . .
H10B H 1.4357 1.5624 0.6966 0.036 Uiso 1 1 calc R . .
C11 C 1.5785(4) 1.7112(4) 0.7175(3) 0.0276(9) Uani 1 1 d . . .
H11A H 1.5820 1.7053 0.6550 0.033 Uiso 1 1 calc R . .
H11B H 1.5150 1.7589 0.7201 0.033 Uiso 1 1 calc R . .
C12 C 1.7071(4) 1.8495(4) 0.8596(3) 0.0289(10) Uani 1 1 d . . .
C13 C 1.6435(5) 1.7838(4) 0.9205(3) 0.0429(12) Uani 1 1 d . . .
H13A H 1.5502 1.7574 0.8886 0.064 Uiso 1 1 calc R . .
H13B H 1.6585 1.8358 0.9765 0.064 Uiso 1 1 calc R . .
H13C H 1.6811 1.7162 0.9354 0.064 Uiso 1 1 calc R . .
C14 C 1.8498(4) 1.8998(4) 0.9137(3) 0.0448(13) Uani 1 1 d . . .
H14A H 1.8905 1.9466 0.8769 0.067 Uiso 1 1 calc R . .
H14B H 1.8936 1.8360 0.9299 0.067 Uiso 1 1 calc R . .
H14C H 1.8568 1.9491 0.9691 0.067 Uiso 1 1 calc R . .
C15 C 1.6408(5) 1.9497(4) 0.8315(3) 0.0378(11) Uani 1 1 d . . .
H15A H 1.6854 1.9962 0.7965 0.057 Uiso 1 1 calc R . .
H15B H 1.6443 1.9991 0.8858 0.057 Uiso 1 1 calc R . .
H15C H 1.5502 1.9178 0.7941 0.057 Uiso 1 1 calc R . .
Si1 Si 1.44722(11) 1.32238(11) 0.78663(8) 0.0286(3) Uani 1 1 d . . .
C16 C 1.4982(5) 1.3983(5) 0.9049(3) 0.0533(15) Uani 1 1 d . . .
H16A H 1.4854 1.4782 0.9038 0.080 Uiso 1 1 calc R . .
H16B H 1.5900 1.4003 0.9354 0.080 Uiso 1 1 calc R . .
H16C H 1.4462 1.3563 0.9377 0.080 Uiso 1 1 calc R . .
C17 C 1.4618(5) 1.1683(4) 0.7898(4) 0.0551(15) Uani 1 1 d . . .
H17A H 1.4299 1.1264 0.7278 0.083 Uiso 1 1 calc R . .
H17B H 1.4104 1.1312 0.8250 0.083 Uiso 1 1 calc R . .
H17C H 1.5529 1.1660 0.8183 0.083 Uiso 1 1 calc R . .
C18 C 1.2777(4) 1.3294(5) 0.7245(3) 0.0407(12) Uani 1 1 d . . .
H18A H 1.2720 1.4112 0.7228 0.061 Uiso 1 1 calc R . .
H18B H 1.2202 1.2920 0.7556 0.061 Uiso 1 1 calc R . .
H18C H 1.2515 1.2888 0.6625 0.061 Uiso 1 1 calc R . .
N4 N 2.0487(3) 1.7455(3) 0.8127(2) 0.0240(7) Uani 1 1 d . . .
Si2 Si 2.06914(11) 1.65857(10) 0.89645(8) 0.0279(3) Uani 1 1 d . . .
C19 C 2.1770(5) 1.5577(4) 0.8862(3) 0.0437(12) Uani 1 1 d . . .
H19A H 2.1405 1.5095 0.8264 0.066 Uiso 1 1 calc R . .
H19B H 2.1834 1.5073 0.9336 0.066 Uiso 1 1 calc R . .
H19C H 2.2634 1.6035 0.8931 0.066 Uiso 1 1 calc R . .
C20 C 2.1389(5) 1.7402(4) 1.0155(3) 0.0365(11) Uani 1 1 d . . .
H20A H 2.0898 1.7992 1.0220 0.055 Uiso 1 1 calc R . .
H20B H 2.2298 1.7784 1.0276 0.055 Uiso 1 1 calc R . .
H20C H 2.1333 1.6854 1.0589 0.055 Uiso 1 1 calc R . .
C21 C 1.9086(4) 1.5661(4) 0.8895(3) 0.0323(10) Uani 1 1 d . . .
H21A H 1.8821 1.5015 0.8395 0.048 Uiso 1 1 calc R . .
H21B H 1.8435 1.6137 0.8785 0.048 Uiso 1 1 calc R . .
H21C H 1.9163 1.5348 0.9466 0.048 Uiso 1 1 calc R . .
Si3 Si 2.17668(11) 1.83721(12) 0.79742(8) 0.0312(3) Uani 1 1 d . . .
C22 C 2.2407(5) 1.7639(6) 0.7157(4) 0.0565(16) Uani 1 1 d . . .
H22A H 2.1691 1.7287 0.6599 0.085 Uiso 1 1 calc R . .
H22B H 2.2819 1.7031 0.7432 0.085 Uiso 1 1 calc R . .
H22C H 2.3045 1.8217 0.7013 0.085 Uiso 1 1 calc R . .
C23 C 2.1196(5) 1.9649(5) 0.7484(4) 0.0505(14) Uani 1 1 d . . .
H23A H 2.0459 1.9372 0.6924 0.076 Uiso 1 1 calc R . .
H23B H 2.1901 2.0154 0.7351 0.076 Uiso 1 1 calc R . .
H23C H 2.0928 2.0091 0.7922 0.076 Uiso 1 1 calc R . .
C24 C 2.3170(4) 1.8978(4) 0.9036(3) 0.0393(11) Uani 1 1 d . . .
H24A H 2.2884 1.9420 0.9463 0.059 Uiso 1 1 calc R . .
H24B H 2.3854 1.9494 0.8888 0.059 Uiso 1 1 calc R . .
H24C H 2.3508 1.8336 0.9314 0.059 Uiso 1 1 calc R . .
Fe1 Fe 1.76797(6) 1.83228(5) 0.53709(4) 0.02875(15) Uani 1 1 d . . .
O1 O 1.9859(3) 1.7496(3) 0.5126(2) 0.0484(9) Uani 1 1 d . . .
C25 C 1.8996(4) 1.7836(4) 0.5244(3) 0.0332(10) Uani 1 1 d . . .
O2 O 1.6070(3) 1.5991(3) 0.4713(2) 0.0464(9) Uani 1 1 d . . .
C26 C 1.6705(4) 1.6929(4) 0.4991(3) 0.0338(10) Uani 1 1 d . . .
C27 C 1.7514(5) 1.9871(4) 0.4779(4) 0.0448(13) Uani 1 1 d . . .
H27A H 1.7663 2.0032 0.4198 0.054 Uiso 1 1 calc R . .
C28 C 1.6325(5) 1.9348(4) 0.4870(4) 0.0444(12) Uani 1 1 d . . .
H28A H 1.5479 1.9080 0.4366 0.053 Uiso 1 1 calc R . .
C29 C 1.6525(5) 1.9300(4) 0.5809(4) 0.0441(12) Uani 1 1 d . . .
H29A H 1.5844 1.8996 0.6079 0.053 Uiso 1 1 calc R . .
C30 C 1.7812(5) 1.9751(4) 0.6278(3) 0.0373(11) Uani 1 1 d . . .
H30A H 1.8227 1.9846 0.6951 0.045 Uiso 1 1 calc R . .
C31 C 1.8454(5) 2.0120(4) 0.5642(4) 0.0423(12) Uani 1 1 d . . .
H31A H 1.9387 2.0515 0.5793 0.051 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
Nd1 0.01422(11) 0.01910(12) 0.02394(12) 0.00256(8) 0.00710(8) 0.00353(8)
N1 0.0176(17) 0.0227(18) 0.0290(19) -0.0025(15) 0.0087(14) 0.0037(14)
N2 0.0177(17) 0.0224(18) 0.0318(19) -0.0016(15) 0.0077(15) 0.0029(14)
N3 0.0157(16) 0.0230(18) 0.0269(18) 0.0024(14) 0.0075(14) 0.0034(14)
C2 0.0176(19) 0.024(2) 0.022(2) -0.0027(17) 0.0042(16) 0.0047(17)
C4 0.0166(19) 0.023(2) 0.027(2) 0.0013(17) 0.0036(17) 0.0026(17)
C5 0.024(2) 0.017(2) 0.034(2) 0.0000(18) 0.0066(18) 0.0025(17)
C6 0.024(2) 0.032(2) 0.036(2) -0.005(2) 0.0133(19) 0.0075(19)
C7 0.034(3) 0.032(3) 0.059(3) 0.000(2) 0.018(2) 0.013(2)
C8 0.033(3) 0.037(3) 0.049(3) 0.002(2) 0.025(2) 0.011(2)
C9 0.038(3) 0.055(3) 0.042(3) -0.015(2) 0.018(2) 0.007(2)
C10 0.021(2) 0.024(2) 0.046(3) -0.002(2) 0.015(2) 0.0029(18)
C11 0.020(2) 0.026(2) 0.039(2) 0.0019(19) 0.0114(19) 0.0085(18)
C12 0.024(2) 0.026(2) 0.037(2) -0.0017(19) 0.0125(19) 0.0074(18)
C13 0.058(3) 0.040(3) 0.038(3) 0.003(2) 0.026(3) 0.011(2)
C14 0.033(3) 0.045(3) 0.046(3) -0.017(2) 0.004(2) 0.008(2)
C15 0.037(3) 0.028(2) 0.050(3) -0.007(2) 0.019(2) 0.008(2)
Si1 0.0222(6) 0.0327(7) 0.0287(6) 0.0065(5) 0.0089(5) -0.0008(5)
C16 0.053(3) 0.073(4) 0.027(3) 0.007(3) 0.013(2) -0.003(3)
C17 0.048(3) 0.040(3) 0.077(4) 0.023(3) 0.021(3) 0.003(3)
C18 0.024(2) 0.057(3) 0.043(3) 0.005(2) 0.015(2) 0.006(2)
N4 0.0185(17) 0.0279(19) 0.0249(18) -0.0005(15) 0.0067(14) 0.0062(14)
Si2 0.0249(6) 0.0262(6) 0.0282(6) 0.0011(5) 0.0019(5) 0.0079(5)
C19 0.040(3) 0.040(3) 0.043(3) -0.001(2) 0.000(2) 0.018(2)
C20 0.041(3) 0.032(3) 0.029(2) 0.004(2) 0.005(2) 0.003(2)
C21 0.035(2) 0.027(2) 0.031(2) 0.0108(19) 0.005(2) 0.0038(19)
Si3 0.0168(6) 0.0458(8) 0.0296(7) 0.0026(6) 0.0083(5) 0.0039(5)
C22 0.027(3) 0.095(5) 0.043(3) -0.008(3) 0.015(2) 0.006(3)
C23 0.035(3) 0.054(3) 0.057(3) 0.023(3) 0.011(2) -0.002(2)
C24 0.025(2) 0.049(3) 0.039(3) 0.002(2) 0.010(2) 0.000(2)
Fe1 0.0274(3) 0.0276(3) 0.0316(3) 0.0068(3) 0.0097(3) 0.0060(3)
O1 0.0349(19) 0.061(2) 0.055(2) 0.0047(18) 0.0223(17) 0.0140(18)
C25 0.035(3) 0.031(2) 0.031(2) 0.003(2) 0.013(2) 0.000(2)
O2 0.045(2) 0.036(2) 0.041(2) 0.0050(16) -0.0023(16) -0.0040(17)
C26 0.029(2) 0.041(3) 0.031(2) 0.007(2) 0.006(2) 0.012(2)
C27 0.060(3) 0.037(3) 0.045(3) 0.022(2) 0.019(3) 0.019(3)
C28 0.041(3) 0.041(3) 0.052(3) 0.017(2) 0.007(2) 0.020(2)
C29 0.050(3) 0.033(3) 0.061(3) 0.015(2) 0.027(3) 0.020(2)
C30 0.052(3) 0.037(3) 0.035(3) 0.012(2) 0.020(2) 0.025(2)
C31 0.047(3) 0.023(2) 0.055(3) 0.009(2) 0.015(3) 0.006(2)

_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
Nd1 N2 2.204(3) . ?
Nd1 N4 2.342(3) . ?
Nd1 C2 2.606(4) . ?
Nd1 C11 2.918(4) . ?
Nd1 Fe1 2.9942(7) . ?
N1 C2 1.363(5) . ?
N1 C5 1.384(5) . ?
N1 C6 1.493(5) . ?
N2 C11 1.463(5) . ?
N2 C12 1.481(5) . ?
N3 C2 1.354(5) . ?
N3 C4 1.394(5) . ?
N3 C10 1.467(5) . ?
C4 C5 1.359(6) . ?
C4 Si1 1.871(4) . ?
C6 C9 1.516(6) . ?
C6 C8 1.520(6) . ?
C6 C7 1.522(6) . ?
C10 C11 1.521(6) . ?
C12 C13 1.527(6) . ?
C12 C14 1.527(6) . ?
C12 C15 1.531(6) . ?
Si1 C17 1.858(5) . ?
Si1 C18 1.858(5) . ?
Si1 C16 1.860(5) . ?
N4 Si3 1.711(3) . ?
N4 Si2 1.713(4) . ?
Si2 C19 1.874(5) . ?
Si2 C21 1.877(5) . ?
Si2 C20 1.886(4) . ?
Si3 C23 1.871(5) . ?
Si3 C24 1.874(5) . ?
Si3 C22 1.876(5) . ?
Fe1 C25 1.731(5) . ?
Fe1 C26 1.736(5) . ?
Fe1 C30 2.071(5) . ?
Fe1 C31 2.089(5) . ?
Fe1 C29 2.106(5) . ?
Fe1 C28 2.111(5) . ?
Fe1 C27 2.123(5) . ?
O1 C25 1.167(5) . ?
O2 C26 1.164(5) . ?
C27 C31 1.399(7) . ?
C27 C28 1.406(7) . ?
C28 C29 1.425(7) . ?
C29 C30 1.371(7) . ?
C30 C31 1.443(7) . ?

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
N2 Nd1 N4 112.05(12) . . ?
N2 Nd1 C2 83.34(12) . . ?
N4 Nd1 C2 112.80(12) . . ?
N2 Nd1 C11 29.17(12) . . ?
N4 Nd1 C11 137.51(12) . . ?
C2 Nd1 C11 62.95(12) . . ?
N2 Nd1 Fe1 104.73(9) . . ?
N4 Nd1 Fe1 127.51(8) . . ?
C2 Nd1 Fe1 107.37(9) . . ?
C11 Nd1 Fe1 90.53(9) . . ?
C2 N1 C5 110.2(3) . . ?
C2 N1 C6 126.4(3) . . ?
C5 N1 C6 123.2(3) . . ?
C11 N2 C12 116.3(3) . . ?
C11 N2 Nd1 103.6(2) . . ?
C12 N2 Nd1 139.8(3) . . ?
C2 N3 C4 113.0(3) . . ?
C2 N3 C10 125.3(3) . . ?
C4 N3 C10 121.5(3) . . ?
N3 C2 N1 104.0(3) . . ?
N3 C2 Nd1 118.3(3) . . ?
N1 C2 Nd1 131.7(3) . . ?
C5 C4 N3 104.0(3) . . ?
C5 C4 Si1 127.5(3) . . ?
N3 C4 Si1 128.4(3) . . ?
C4 C5 N1 108.8(4) . . ?
N1 C6 C9 107.5(3) . . ?
N1 C6 C8 109.6(3) . . ?
C9 C6 C8 109.9(4) . . ?
N1 C6 C7 108.8(4) . . ?
C9 C6 C7 111.4(4) . . ?
C8 C6 C7 109.6(4) . . ?
N3 C10 C11 114.5(3) . . ?
N2 C11 C10 116.6(4) . . ?
N2 C11 Nd1 47.23(18) . . ?
C10 C11 Nd1 109.5(2) . . ?
N2 C12 C13 113.5(3) . . ?
N2 C12 C14 105.7(3) . . ?
C13 C12 C14 108.6(4) . . ?
N2 C12 C15 111.1(4) . . ?
C13 C12 C15 108.8(4) . . ?
C14 C12 C15 109.0(4) . . ?
C17 Si1 C18 110.6(3) . . ?
C17 Si1 C16 109.0(3) . . ?
C18 Si1 C16 110.0(2) . . ?
C17 Si1 C4 104.9(2) . . ?
C18 Si1 C4 112.9(2) . . ?
C16 Si1 C4 109.3(2) . . ?
Si3 N4 Si2 122.1(2) . . ?
Si3 N4 Nd1 118.79(17) . . ?
Si2 N4 Nd1 119.01(17) . . ?
N4 Si2 C19 111.9(2) . . ?
N4 Si2 C21 110.04(18) . . ?
C19 Si2 C21 107.5(2) . . ?
N4 Si2 C20 114.66(19) . . ?
C19 Si2 C20 106.9(2) . . ?
C21 Si2 C20 105.4(2) . . ?
N4 Si3 C23 108.5(2) . . ?
N4 Si3 C24 114.92(19) . . ?
C23 Si3 C24 106.6(2) . . ?
N4 Si3 C22 111.6(2) . . ?
C23 Si3 C22 107.7(3) . . ?
C24 Si3 C22 107.3(2) . . ?
C25 Fe1 C26 90.8(2) . . ?
C25 Fe1 C30 124.4(2) . . ?
C26 Fe1 C30 136.9(2) . . ?
C25 Fe1 C31 99.8(2) . . ?
C26 Fe1 C31 166.2(2) . . ?
C30 Fe1 C31 40.60(19) . . ?
C25 Fe1 C29 162.7(2) . . ?
C26 Fe1 C29 104.8(2) . . ?
C30 Fe1 C29 38.31(19) . . ?
C31 Fe1 C29 66.0(2) . . ?
C25 Fe1 C28 145.2(2) . . ?
C26 Fe1 C28 100.8(2) . . ?
C30 Fe1 C28 65.5(2) . . ?
C31 Fe1 C28 65.5(2) . . ?
C29 Fe1 C28 39.5(2) . . ?
C25 Fe1 C27 110.1(2) . . ?
C26 Fe1 C27 128.9(2) . . ?
C30 Fe1 C27 66.07(19) . . ?
C31 Fe1 C27 38.79(19) . . ?
C29 Fe1 C27 65.7(2) . . ?
C28 Fe1 C27 38.80(19) . . ?
C25 Fe1 Nd1 82.59(15) . . ?
C26 Fe1 Nd1 80.80(15) . . ?
C30 Fe1 Nd1 80.36(13) . . ?
C31 Fe1 Nd1 109.14(14) . . ?
C29 Fe1 Nd1 92.61(14) . . ?
C28 Fe1 Nd1 131.41(15) . . ?
C27 Fe1 Nd1 145.69(15) . . ?
O1 C25 Fe1 177.5(4) . . ?
O2 C26 Fe1 177.6(4) . . ?
C31 C27 C28 108.2(5) . . ?
C31 C27 Fe1 69.3(3) . . ?
C28 C27 Fe1 70.1(3) . . ?
C27 C28 C29 108.1(5) . . ?
C27 C28 Fe1 71.1(3) . . ?
C29 C28 Fe1 70.1(3) . . ?
C30 C29 C28 108.0(5) . . ?
C30 C29 Fe1 69.4(3) . . ?
C28 C29 Fe1 70.4(3) . . ?
C29 C30 C31 108.6(4) . . ?
C29 C30 Fe1 72.3(3) . . ?
C31 C30 Fe1 70.4(3) . . ?
C27 C31 C30 107.1(5) . . ?
C27 C31 Fe1 71.9(3) . . ?
C30 C31 Fe1 69.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.414
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.099

#==============================================================================

# End of CIF

#==============================================================================