#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:27:00 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178565 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/74/4067424.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4067424
loop_
_publ_author_name
'Carver, Colin T.'
'Williams, Bryan N.'
'Ogilby, Kevin R.'
'Diaconescu, Paula L.'
_publ_section_title
;
 Coupling of Aromatic N-Heterocycles Mediated by Group 3 Complexes
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              835
_journal_paper_doi               10.1021/om900943m
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C43 H63 Fe N4 Sc Si2'
_chemical_formula_sum            'C43 H63 Fe N4 Sc Si2'
_chemical_formula_weight         792.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.4140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.971(2)
_cell_length_b                   13.7216(12)
_cell_length_c                   25.022(2)
_cell_measurement_reflns_used    8236
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      3.70
_cell_volume                     8733.7(12)
_computing_cell_refinement       'Bruker APEX11'
_computing_data_collection       'Bruker APEX11'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            43404
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.87
_diffrn_reflns_theta_min         3.70
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.9500
_exptl_absorpt_correction_T_min  0.9394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.111
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         12957
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0731P)²+9.7397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1463
_reflns_number_gt                9215
_reflns_number_total             12957
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900943m_si_003.cif
_cod_data_source_block           6-pyEt-iqnMe
_cod_original_cell_volume        8733.5(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4067424
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sc1 Sc 0.152753(15) 0.02959(3) 0.563177(15) 0.01950(9) Uani 1 1 d .
Fe1 Fe 0.070473(12) 0.13504(2) 0.469183(12) 0.02227(9) Uani 1 1 d .
Si1 Si 0.13350(2) 0.21346(5) 0.66172(3) 0.02624(14) Uani 1 1 d .
Si2 Si 0.23287(2) 0.00131(5) 0.47486(2) 0.02285(13) Uani 1 1 d .
N1 N 0.17724(7) 0.02102(13) 0.49308(7) 0.0214(4) Uani 1 1 d .
N2 N 0.12394(7) 0.13975(14) 0.60323(7) 0.0236(4) Uani 1 1 d .
N3 N 0.23559(7) 0.05465(14) 0.62508(7) 0.0229(4) Uani 1 1 d .
N4 N 0.14122(7) -0.10780(14) 0.59345(7) 0.0219(4) Uani 1 1 d .
C1 C 0.11313(8) -0.16018(19) 0.67411(9) 0.0273(5) Uani 1 1 d .
C2 C 0.09756(8) -0.25059(18) 0.64700(9) 0.0258(5) Uani 1 1 d .
C3 C 0.06479(9) -0.3110(2) 0.66580(10) 0.0328(5) Uani 1 1 d .
H3A H 0.0540 -0.3723 0.6481 0.039 Uiso 1 1 calc R
C4 C 0.09597(9) -0.1325(2) 0.71853(10) 0.0363(6) Uani 1 1 d .
H4A H 0.1066 -0.0715 0.7367 0.044 Uiso 1 1 calc R
C5 C 0.08302(9) 0.01514(17) 0.42553(9) 0.0250(4) Uani 1 1 d .
H5A H 0.0744 -0.0539 0.4317 0.030 Uiso 1 1 calc R
C6 C 0.13257(8) 0.06345(16) 0.45338(8) 0.0219(4) Uani 1 1 d .
C7 C 0.12667(9) 0.16192(17) 0.43296(9) 0.0254(4) Uani 1 1 d .
H7A H 0.1541 0.2140 0.4447 0.030 Uiso 1 1 calc R
C8 C 0.07528(10) 0.17251(19) 0.39214(9) 0.0323(5) Uani 1 1 d .
H8A H 0.0607 0.2332 0.3705 0.039 Uiso 1 1 calc R
C9 C 0.04848(9) 0.08301(18) 0.38800(9) 0.0303(5) Uani 1 1 d .
H9A H 0.0116 0.0694 0.3630 0.036 Uiso 1 1 calc R
C10 C 0.03529(8) 0.10442(19) 0.52922(9) 0.0271(5) Uani 1 1 d .
H10A H 0.0293 0.0380 0.5423 0.033 Uiso 1 1 calc R
C11 C 0.08110(8) 0.16463(17) 0.55453(9) 0.0246(4) Uani 1 1 d .
C12 C 0.07385(9) 0.25150(18) 0.52084(10) 0.0294(5) Uani 1 1 d .
H12A H 0.0991 0.3072 0.5273 0.035 Uiso 1 1 calc R
C13 C 0.02356(10) 0.24605(19) 0.47766(10) 0.0345(6) Uani 1 1 d .
H13A H 0.0076 0.2974 0.4487 0.041 Uiso 1 1 calc R
C14 C 0.00031(9) 0.1558(2) 0.48243(10) 0.0336(6) Uani 1 1 d .
H14A H -0.0348 0.1321 0.4573 0.040 Uiso 1 1 calc R
C15 C 0.18548(10) 0.1569(2) 0.72367(9) 0.0335(5) Uani 1 1 d .
H15A H 0.2180 0.1493 0.7147 0.050 Uiso 1 1 calc R
H15B H 0.1735 0.0929 0.7317 0.050 Uiso 1 1 calc R
H15C H 0.1921 0.1990 0.7569 0.050 Uiso 1 1 calc R
C16 C 0.15764(11) 0.3383(2) 0.65147(11) 0.0367(6) Uani 1 1 d .
H16A H 0.1869 0.3322 0.6368 0.055 Uiso 1 1 calc R
H16B H 0.1695 0.3726 0.6879 0.055 Uiso 1 1 calc R
H16C H 0.1290 0.3750 0.6244 0.055 Uiso 1 1 calc R
C17 C 0.21782(9) -0.05312(18) 0.40088(9) 0.0278(5) Uani 1 1 d .
C18 C 0.18170(12) -0.1423(2) 0.39357(11) 0.0391(6) Uani 1 1 d .
H18A H 0.1761 -0.1718 0.3564 0.059 Uiso 1 1 calc R
H18B H 0.1478 -0.1220 0.3964 0.059 Uiso 1 1 calc R
H18C H 0.1981 -0.1901 0.4233 0.059 Uiso 1 1 calc R
C19 C 0.19131(12) 0.0214(2) 0.35475(10) 0.0384(6) Uani 1 1 d .
H19A H 0.1852 -0.0080 0.3174 0.058 Uiso 1 1 calc R
H19B H 0.2141 0.0785 0.3590 0.058 Uiso 1 1 calc R
H19C H 0.1576 0.0412 0.3582 0.058 Uiso 1 1 calc R
C20 C 0.27084(11) 0.1176(2) 0.47785(12) 0.0360(6) Uani 1 1 d .
H20A H 0.2840 0.1414 0.5170 0.054 Uiso 1 1 calc R
H20B H 0.2477 0.1668 0.4536 0.054 Uiso 1 1 calc R
H20C H 0.3005 0.1051 0.4645 0.054 Uiso 1 1 calc R
C21 C 0.32481(10) 0.1277(2) 0.70659(12) 0.0430(7) Uani 1 1 d .
H21A H 0.3546 0.1530 0.7354 0.052 Uiso 1 1 calc R
C22 C 0.30999(9) 0.0323(2) 0.70828(11) 0.0376(6) Uani 1 1 d .
H22A H 0.3301 -0.0089 0.7381 0.045 Uiso 1 1 calc R
C23 C 0.26558(8) -0.00459(18) 0.66649(9) 0.0260(5) Uani 1 1 d .
C24 C 0.25122(9) 0.14720(18) 0.62340(9) 0.0267(5) Uani 1 1 d .
H24A H 0.2304 0.1879 0.5937 0.032 Uiso 1 1 calc R
C25 C 0.29561(10) 0.1865(2) 0.66216(11) 0.0351(6) Uani 1 1 d .
H25A H 0.3059 0.2517 0.6586 0.042 Uiso 1 1 calc R
C26 C 0.07121(11) 0.2288(2) 0.68124(12) 0.0425(7) Uani 1 1 d .
C27 C 0.20827(9) -0.13976(19) 0.68954(9) 0.0281(5) Uani 1 1 d .
H27A H 0.2181 -0.1148 0.7288 0.034 Uiso 1 1 calc R
H27B H 0.2070 -0.2117 0.6914 0.034 Uiso 1 1 calc R
C28 C 0.25147(9) -0.11093(18) 0.66515(10) 0.0286(5) Uani 1 1 d .
H28A H 0.2686 -0.1584 0.6498 0.034 Uiso 1 1 calc R
C29 C 0.15239(8) -0.10196(18) 0.65561(9) 0.0244(4) Uani 1 1 d .
H29A H 0.1500 -0.0321 0.6659 0.029 Uiso 1 1 calc R
C30 C 0.13035(8) -0.20062(16) 0.57190(9) 0.0226(4) Uani 1 1 d .
C31 C 0.11325(8) -0.27321(17) 0.59865(9) 0.0241(4) Uani 1 1 d .
H31A H 0.1117 -0.3385 0.5855 0.029 Uiso 1 1 calc R
C32 C 0.13281(10) -0.21664(18) 0.51337(10) 0.0302(5) Uani 1 1 d .
H32A H 0.1303 -0.2865 0.5048 0.045 Uiso 1 1 calc R
H32B H 0.1662 -0.1914 0.5115 0.045 Uiso 1 1 calc R
H32C H 0.1036 -0.1824 0.4857 0.045 Uiso 1 1 calc R
C33 C 0.27705(9) -0.0842(2) 0.52792(10) 0.0334(6) Uani 1 1 d .
H33A H 0.2857 -0.0563 0.5660 0.050 Uiso 1 1 calc R
H33B H 0.3095 -0.0943 0.5191 0.050 Uiso 1 1 calc R
H33C H 0.2592 -0.1468 0.5265 0.050 Uiso 1 1 calc R
C34 C 0.08362(13) 0.2890(3) 0.73611(13) 0.0586(9) Uani 1 1 d .
H34A H 0.0520 0.2940 0.7470 0.088 Uiso 1 1 calc R
H34B H 0.0952 0.3544 0.7298 0.088 Uiso 1 1 calc R
H34C H 0.1116 0.2568 0.7665 0.088 Uiso 1 1 calc R
C35 C 0.05142(18) 0.1289(3) 0.6914(2) 0.0899(16) Uani 1 1 d .
H35A H 0.0180 0.1361 0.6984 0.135 Uiso 1 1 calc R
H35B H 0.0773 0.0984 0.7244 0.135 Uiso 1 1 calc R
H35C H 0.0463 0.0878 0.6579 0.135 Uiso 1 1 calc R
C36 C 0.02735(13) 0.2824(3) 0.63572(14) 0.0696(12) Uani 1 1 d .
H36A H -0.0023 0.2934 0.6494 0.104 Uiso 1 1 calc R
H36B H 0.0157 0.2428 0.6012 0.104 Uiso 1 1 calc R
H36C H 0.0406 0.3451 0.6275 0.104 Uiso 1 1 calc R
C37 C 0.26935(11) -0.0852(2) 0.39264(11) 0.0418(7) Uani 1 1 d .
H37A H 0.2619 -0.1099 0.3540 0.063 Uiso 1 1 calc R
H37B H 0.2858 -0.1367 0.4199 0.063 Uiso 1 1 calc R
H37C H 0.2933 -0.0293 0.3987 0.063 Uiso 1 1 calc R
C38 C 0.04788(9) -0.2820(3) 0.71019(10) 0.0413(7) Uani 1 1 d .
H38A H 0.0255 -0.3234 0.7224 0.050 Uiso 1 1 calc R
C39 C 0.06326(10) -0.1935(3) 0.73665(10) 0.0415(7) Uani 1 1 d .
H39A H 0.0517 -0.1741 0.7670 0.050 Uiso 1 1 calc R
C1S C 0.0276(2) 0.5152(4) 0.4960(3) 0.132(3) Uani 1 1 d .
H1SA H 0.0561 0.4816 0.5259 0.158 Uiso 1 1 calc R
H1SB H 0.0326 0.5860 0.5036 0.158 Uiso 1 1 calc R
C2S C 0.0370(6) 0.4934(5) 0.4338(3) 0.240(7) Uani 1 1 d .
H2SA H 0.0215 0.4278 0.4235 0.287 Uiso 1 1 calc R
H2SB H 0.0119 0.5386 0.4075 0.287 Uiso 1 1 calc R
C3S C 0.0789(10) 0.493(2) 0.4135(7) 0.462(17) Uiso 1 1 d D
H3SA H 0.1026 0.4385 0.4322 0.555 Uiso 1 1 calc R
H3SB H 0.0988 0.5541 0.4256 0.555 Uiso 1 1 calc R
C4S C 0.0663(5) 0.4822(8) 0.3490(5) 0.224(5) Uiso 1 1 d D
H4SA H 0.0657 0.4129 0.3392 0.269 Uiso 1 1 calc R
H4SB H 0.0932 0.5158 0.3376 0.269 Uiso 1 1 calc R
H4SC H 0.0318 0.5111 0.3292 0.269 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
N1 Sc1 N4 112.50(7) .
N1 Sc1 N2 135.81(8) .
N4 Sc1 N2 110.64(7) .
N1 Sc1 N3 93.87(7) .
N4 Sc1 N3 96.88(7) .
N2 Sc1 N3 90.10(7) .
N1 Sc1 C11 113.69(7) .
N4 Sc1 C11 118.04(7) .
N2 Sc1 C11 32.34(6) .
N3 Sc1 C11 118.41(7) .
N1 Sc1 C6 31.65(6) .
N4 Sc1 C6 121.84(7) .
N2 Sc1 C6 112.72(7) .
N3 Sc1 C6 119.54(7) .
C11 Sc1 C6 84.23(7) .
N1 Sc1 Fe1 74.09(5) .
N4 Sc1 Fe1 123.74(5) .
N2 Sc1 Fe1 74.54(5) .
N3 Sc1 Fe1 139.31(5) .
C11 Sc1 Fe1 42.96(5) .
C6 Sc1 Fe1 42.67(5) .
C13 Fe1 C12 41.03(9) .
C13 Fe1 C8 98.43(10) .
C12 Fe1 C8 113.46(10) .
C13 Fe1 C7 119.33(11) .
C12 Fe1 C7 104.87(10) .
C8 Fe1 C7 41.01(9) .
C13 Fe1 C9 112.29(9) .
C12 Fe1 C9 147.16(10) .
C8 Fe1 C9 40.40(11) .
C7 Fe1 C9 68.62(10) .
C13 Fe1 C14 40.45(11) .
C12 Fe1 C14 68.73(10) .
C8 Fe1 C14 118.06(10) .
C7 Fe1 C14 155.46(10) .
C9 Fe1 C14 103.34(9) .
C13 Fe1 C5 150.28(9) .
C12 Fe1 C5 168.50(9) .
C8 Fe1 C5 68.15(10) .
C7 Fe1 C5 68.44(9) .
C9 Fe1 C5 40.62(9) .
C14 Fe1 C5 121.30(10) .
C13 Fe1 C10 68.00(11) .
C12 Fe1 C10 68.49(10) .
C8 Fe1 C10 157.75(9) .
C7 Fe1 C10 161.13(9) .
C9 Fe1 C10 126.75(10) .
C14 Fe1 C10 40.43(9) .
C5 Fe1 C10 114.69(10) .
C13 Fe1 C6 159.46(11) .
C12 Fe1 C6 128.24(9) .
C8 Fe1 C6 68.47(9) .
C7 Fe1 C6 40.62(9) .
C9 Fe1 C6 68.54(8) .
C14 Fe1 C6 159.77(10) .
C5 Fe1 C6 40.75(8) .
C10 Fe1 C6 129.18(9) .
C13 Fe1 C11 68.19(9) .
C12 Fe1 C11 40.58(9) .
C8 Fe1 C11 152.00(10) .
C7 Fe1 C11 123.13(9) .
C9 Fe1 C11 167.05(10) .
C14 Fe1 C11 68.23(9) .
C5 Fe1 C11 134.59(9) .
C10 Fe1 C11 40.59(9) .
C6 Fe1 C11 115.90(8) .
C13 Fe1 Sc1 126.87(7) .
C12 Fe1 Sc1 90.88(6) .
C8 Fe1 Sc1 126.64(7) .
C7 Fe1 Sc1 88.30(6) .
C9 Fe1 Sc1 120.17(7) .
C14 Fe1 Sc1 114.90(7) .
C5 Fe1 Sc1 79.77(6) .
C10 Fe1 Sc1 74.47(6) .
C6 Fe1 Sc1 59.56(6) .
C11 Fe1 Sc1 58.83(6) .
N2 Si1 C15 108.54(10) .
N2 Si1 C16 112.27(11) .
C15 Si1 C16 106.97(12) .
N2 Si1 C26 112.65(11) .
C15 Si1 C26 108.25(13) .
C16 Si1 C26 107.94(13) .
N1 Si2 C33 108.34(10) .
N1 Si2 C20 111.41(11) .
C33 Si2 C20 107.04(13) .
N1 Si2 C17 113.16(10) .
C33 Si2 C17 108.79(11) .
C20 Si2 C17 107.90(11) .
C6 N1 Si2 119.54(14) .
C6 N1 Sc1 97.77(12) .
Si2 N1 Sc1 141.33(10) .
C11 N2 Si1 115.97(14) .
C11 N2 Sc1 95.08(12) .
Si1 N2 Sc1 148.37(10) .
C24 N3 C23 118.54(19) .
C24 N3 Sc1 111.58(14) .
C23 N3 Sc1 129.07(15) .
C30 N4 C29 113.77(18) .
C30 N4 Sc1 136.86(14) .
C29 N4 Sc1 109.13(14) .
C4 C1 C2 120.0(2) .
C4 C1 C29 123.5(2) .
C2 C1 C29 116.31(19) .
C3 C2 C1 118.6(2) .
C3 C2 C31 123.2(2) .
C1 C2 C31 118.0(2) .
C38 C3 C2 120.6(3) .
C38 C3 H3A 119.7 .
C2 C3 H3A 119.7 .
C1 C4 C39 120.7(3) .
C1 C4 H4A 119.7 .
C39 C4 H4A 119.7 .
C9 C5 C6 108.3(2) .
C9 C5 Fe1 69.02(12) .
C6 C5 Fe1 70.58(12) .
C9 C5 H5A 125.8 .
C6 C5 H5A 125.8 .
Fe1 C5 H5A 125.8 .
N1 C6 C7 127.5(2) .
N1 C6 C5 126.0(2) .
C7 C6 C5 106.55(18) .
N1 C6 Fe1 127.77(14) .
C7 C6 Fe1 67.89(12) .
C5 C6 Fe1 68.67(12) .
N1 C6 Sc1 50.59(10) .
C7 C6 Sc1 119.54(14) .
C5 C6 Sc1 104.88(14) .
Fe1 C6 Sc1 77.77(6) .
C8 C7 C6 108.4(2) .
C8 C7 Fe1 69.45(14) .
C6 C7 Fe1 71.49(13) .
C8 C7 H7A 125.8 .
C6 C7 H7A 125.8 .
Fe1 C7 H7A 125.8 .
C9 C8 C7 108.4(2) .
C9 C8 Fe1 70.02(14) .
C7 C8 Fe1 69.54(13) .
C9 C8 H8A 125.8 .
C7 C8 H8A 125.8 .
Fe1 C8 H8A 125.8 .
C8 C9 C5 108.3(2) .
C8 C9 Fe1 69.58(13) .
C5 C9 Fe1 70.36(12) .
C8 C9 H9A 125.9 .
C5 C9 H9A 125.9 .
Fe1 C9 H9A 125.9 .
C14 C10 C11 108.3(2) .
C14 C10 Fe1 68.93(14) .
C11 C10 Fe1 70.76(13) .
C14 C10 H10A 125.9 .
C11 C10 H10A 125.9 .
Fe1 C10 H10A 125.9 .
N2 C11 C12 128.3(2) .
N2 C11 C10 125.0(2) .
C12 C11 C10 106.72(19) .
N2 C11 Fe1 128.78(15) .
C12 C11 Fe1 67.48(12) .
C10 C11 Fe1 68.64(12) .
N2 C11 Sc1 52.58(10) .
C12 C11 Sc1 125.84(16) .
C10 C11 Sc1 97.52(14) .
Fe1 C11 Sc1 78.21(7) .
C13 C12 C11 108.1(2) .
C13 C12 Fe1 69.39(13) .
C11 C12 Fe1 71.94(13) .
C13 C12 H12A 125.9 .
C11 C12 H12A 125.9 .
Fe1 C12 H12A 125.9 .
C14 C13 C12 108.6(2) .
C14 C13 Fe1 70.19(13) .
C12 C13 Fe1 69.58(13) .
C14 C13 H13A 125.7 .
C12 C13 H13A 125.7 .
Fe1 C13 H13A 125.7 .
C13 C14 C10 108.2(2) .
C13 C14 Fe1 69.36(14) .
C10 C14 Fe1 70.64(13) .
C13 C14 H14A 125.9 .
C10 C14 H14A 125.9 .
Fe1 C14 H14A 125.9 .
Si1 C15 H15A 109.5 .
Si1 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
Si1 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
Si1 C16 H16A 109.5 .
Si1 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
Si1 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C19 C17 C37 107.9(2) .
C19 C17 C18 108.9(2) .
C37 C17 C18 108.8(2) .
C19 C17 Si2 111.44(16) .
C37 C17 Si2 109.37(17) .
C18 C17 Si2 110.42(16) .
C17 C18 H18A 109.5 .
C17 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C17 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C17 C19 H19A 109.5 .
C17 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C17 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
Si2 C20 H20A 109.5 .
Si2 C20 H20B 109.5 .
H20A C20 H20B 109.5 .
Si2 C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
C22 C21 C25 119.0(2) .
C22 C21 H21A 120.5 .
C25 C21 H21A 120.5 .
C21 C22 C23 120.6(2) .
C21 C22 H22A 119.7 .
C23 C22 H22A 119.7 .
N3 C23 C22 120.0(2) .
N3 C23 C28 118.9(2) .
C22 C23 C28 121.0(2) .
N3 C24 C25 123.9(2) .
N3 C24 H24A 118.1 .
C25 C24 H24A 118.1 .
C24 C25 C21 117.8(2) .
C24 C25 H25A 121.1 .
C21 C25 H25A 121.1 .
C35 C26 C36 109.2(3) .
C35 C26 C34 108.6(3) .
C36 C26 C34 106.9(3) .
C35 C26 Si1 109.2(2) .
C36 C26 Si1 113.0(2) .
C34 C26 Si1 109.8(2) .
C28 C27 C29 115.06(18) .
C28 C27 H27A 108.5 .
C29 C27 H27A 108.5 .
C28 C27 H27B 108.5 .
C29 C27 H27B 108.5 .
H27A C27 H27B 107.5 .
C23 C28 C27 117.4(2) .
C23 C28 H28A 121.3 .
C27 C28 H28A 121.3 .
N4 C29 C1 111.85(18) .
N4 C29 C27 112.14(17) .
C1 C29 C27 107.85(18) .
N4 C29 H29A 108.3 .
C1 C29 H29A 108.3 .
C27 C29 H29A 108.3 .
C31 C30 N4 123.1(2) .
C31 C30 C32 120.2(2) .
N4 C30 C32 116.37(19) .
C30 C31 C2 119.7(2) .
C30 C31 H31A 120.1 .
C2 C31 H31A 120.1 .
C30 C32 H32A 109.5 .
C30 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
C30 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
Si2 C33 H33A 109.5 .
Si2 C33 H33B 109.5 .
H33A C33 H33B 109.5 .
Si2 C33 H33C 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
C26 C34 H34A 109.5 .
C26 C34 H34B 109.5 .
H34A C34 H34B 109.5 .
C26 C34 H34C 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
C26 C35 H35A 109.5 .
C26 C35 H35B 109.5 .
H35A C35 H35B 109.5 .
C26 C35 H35C 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
C26 C36 H36A 109.5 .
C26 C36 H36B 109.5 .
H36A C36 H36B 109.5 .
C26 C36 H36C 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
C17 C37 H37A 109.5 .
C17 C37 H37B 109.5 .
H37A C37 H37B 109.5 .
C17 C37 H37C 109.5 .
H37A C37 H37C 109.5 .
H37B C37 H37C 109.5 .
C39 C38 C3 120.6(2) .
C39 C38 H38A 119.7 .
C3 C38 H38A 119.7 .
C38 C39 C4 119.6(2) .
C38 C39 H39A 120.2 .
C4 C39 H39A 120.2 .
C1S C1S C2S 119.6(7) 5_566
C1S C1S H1SA 107.4 5_566
C2S C1S H1SA 107.4 .
C1S C1S H1SB 107.4 5_566
C2S C1S H1SB 107.4 .
H1SA C1S H1SB 107.0 .
C3S C2S C1S 137.0(11) .
C3S C2S H2SA 102.9 .
C1S C2S H2SA 102.9 .
C3S C2S H2SB 102.9 .
C1S C2S H2SB 102.9 .
H2SA C2S H2SB 105.0 .
C2S C3S C4S 117.5(18) .
C2S C3S H3SA 108.0 .
C4S C3S H3SA 108.0 .
C2S C3S H3SB 107.9 .
C4S C3S H3SB 107.9 .
H3SA C3S H3SB 107.2 .
C3S C4S H4SA 109.5 .
C3S C4S H4SB 109.5 .
H4SA C4S H4SB 109.5 .
C3S C4S H4SC 109.5 .
H4SA C4S H4SC 109.5 .
H4SB C4S H4SC 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sc1 N1 2.0728(18) .
Sc1 N4 2.0931(19) .
Sc1 N2 2.1001(19) .
Sc1 N3 2.2822(18) .
Sc1 C11 2.634(2) .
Sc1 C6 2.658(2) .
Sc1 Fe1 3.0134(5) .
Fe1 C13 2.036(2) .
Fe1 C12 2.038(2) .
Fe1 C8 2.040(2) .
Fe1 C7 2.042(2) .
Fe1 C9 2.046(2) .
Fe1 C14 2.047(2) .
Fe1 C5 2.064(2) .
Fe1 C10 2.069(2) .
Fe1 C6 2.090(2) .
Fe1 C11 2.098(2) .
Si1 N2 1.7264(19) .
Si1 C15 1.878(3) .
Si1 C16 1.880(3) .
Si1 C26 1.911(3) .
Si2 N1 1.7283(18) .
Si2 C33 1.873(2) .
Si2 C20 1.884(3) .
Si2 C17 1.910(2) .
N1 C6 1.408(3) .
N2 C11 1.414(3) .
N3 C24 1.343(3) .
N3 C23 1.353(3) .
N4 C30 1.376(3) .
N4 C29 1.485(3) .
C1 C4 1.391(3) .
C1 C2 1.409(4) .
C1 C29 1.516(3) .
C2 C3 1.402(3) .
C2 C31 1.442(3) .
C3 C38 1.392(4) .
C3 H3A 0.9500 .
C4 C39 1.396(4) .
C4 H4A 0.9500 .
C5 C9 1.427(3) .
C5 C6 1.446(3) .
C5 H5A 1.0000 .
C6 C7 1.435(3) .
C7 C8 1.430(3) .
C7 H7A 1.0000 .
C8 C9 1.411(4) .
C8 H8A 1.0000 .
C9 H9A 1.0000 .
C10 C14 1.422(3) .
C10 C11 1.446(3) .
C10 H10A 1.0000 .
C11 C12 1.435(3) .
C12 C13 1.428(3) .
C12 H12A 1.0000 .
C13 C14 1.412(4) .
C13 H13A 1.0000 .
C14 H14A 1.0000 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C19 1.529(3) .
C17 C37 1.536(3) .
C17 C18 1.537(4) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
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 C22 1.373(4) .
C21 C25 1.388(4) .
C21 H21A 0.9500 .
C22 C23 1.397(3) .
C22 H22A 0.9500 .
C23 C28 1.506(3) .
C24 C25 1.376(3) .
C24 H24A 0.9500 .
C25 H25A 0.9500 .
C26 C35 1.524(5) .
C26 C36 1.530(4) .
C26 C34 1.540(4) .
C27 C28 1.536(3) .
C27 C29 1.553(3) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9500 .
C29 H29A 1.0000 .
C30 C31 1.363(3) .
C30 C32 1.504(3) .
C31 H31A 0.9500 .
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 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
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 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 C39 1.379(5) .
C38 H38A 0.9500 .
C39 H39A 0.9500 .
C1S C1S 1.624(13) 5_566
C1S C2S 1.684(12) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C2S C3S 1.39(2) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C3S C4S 1.542(9) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C4S H4SA 0.9800 .
C4S H4SB 0.9800 .
C4S H4SC 0.9800 .
