#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:11:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178804 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/58/4105864.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_4105864
loop_
_publ_author_name
'Bryan N. Williams'
'Diego Benitez'
'Kevin L. Miller'
'Ekaterina Tkatchouk'
'William A. Goddard'
'Paula L. Diaconescu'
_publ_section_title
;
 An Unusual Hydrogen Migration/C-H Activation Reaction with Group 3 Metals
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4680
_journal_page_last               4683
_journal_paper_doi               10.1021/ja110505r
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C62 H104 Fe2 Lu2 N8 O Si4, C5 H6, 2(H)'
_chemical_formula_sum            'C67 H112 Fe2 Lu2 N8 O Si4'
_chemical_formula_weight         1619.65
_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                 107.578(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.664(4)
_cell_length_b                   21.774(4)
_cell_length_c                   18.892(4)
_cell_measurement_reflns_used    5642
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      3.98
_cell_volume                     7319(3)
_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 0.984
_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  0.1152
_diffrn_reflns_av_sigmaI/netI    0.0983
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31985
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         3.91
_exptl_absorpt_coefficient_mu    3.173
_exptl_absorpt_correction_T_max  0.8836
_exptl_absorpt_correction_T_min  0.6146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       block
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.054
_refine_diff_density_min         -2.772
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         9039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0734
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0197P)²+162.6497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1576
_reflns_number_gt                5992
_reflns_number_total             9039
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja110505r_si_002_3.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4105864
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.586854(19) 0.305337(19) 0.20739(2) 0.02847(11) Uani 1 1 d . . .
Fe1 Fe 0.61075(7) 0.40345(6) 0.06097(7) 0.0304(3) Uani 1 1 d . . .
Si1 Si 0.66143(15) 0.43236(13) 0.32173(15) 0.0340(6) Uani 1 1 d . . .
Si2 Si 0.52090(14) 0.19950(13) 0.06271(17) 0.0394(7) Uani 1 1 d . . .
O1 O 0.5000 0.2922(4) 0.2500 0.031(2) Uani 1 2 d S . .
N1 N 0.6372(4) 0.3970(3) 0.2368(4) 0.0321(18) Uani 1 1 d . . .
N2 N 0.5653(4) 0.2669(3) 0.0949(4) 0.0314(17) Uani 1 1 d . . .
N3 N 0.6779(4) 0.2388(4) 0.2788(5) 0.037(2) Uani 1 1 d . C .
N4 N 0.7878(6) 0.1809(6) 0.3110(6) 0.082(4) Uani 1 1 d . C .
C1 C 0.5746(5) 0.3114(4) 0.0441(5) 0.0313(19) Uani 1 1 d . . .
C2 C 0.5191(5) 0.3533(4) 0.0005(5) 0.037(2) Uani 1 1 d . . .
H2A H 0.4668 0.3579 0.0037 0.044 Uiso 1 1 calc R . .
C3 C 0.5496(5) 0.3874(5) -0.0469(5) 0.040(2) Uani 1 1 d . . .
H3A H 0.5226 0.4189 -0.0839 0.048 Uiso 1 1 calc R . .
C4 C 0.6257(6) 0.3685(5) -0.0329(5) 0.037(2) Uani 1 1 d . . .
H4A H 0.6616 0.3841 -0.0588 0.045 Uiso 1 1 calc R . .
C5 C 0.6409(5) 0.3234(4) 0.0229(5) 0.033(2) Uani 1 1 d . . .
H5A H 0.6903 0.3023 0.0441 0.039 Uiso 1 1 calc R . .
C6 C 0.6390(5) 0.4298(4) 0.1730(5) 0.033(2) Uani 1 1 d . . .
C7 C 0.5799(6) 0.4672(4) 0.1268(6) 0.038(2) Uani 1 1 d . . .
H7A H 0.5284 0.4713 0.1323 0.046 Uiso 1 1 calc R . .
C8 C 0.6047(7) 0.4965(5) 0.0715(6) 0.047(3) Uani 1 1 d . . .
H8A H 0.5751 0.5258 0.0328 0.056 Uiso 1 1 calc R . .
C9 C 0.6798(7) 0.4776(5) 0.0824(6) 0.051(3) Uani 1 1 d . . .
H9A H 0.7124 0.4910 0.0519 0.062 Uiso 1 1 calc R . .
C10 C 0.4190(5) 0.2120(6) 0.0076(7) 0.055(3) Uani 1 1 d . . .
H10A H 0.3939 0.2355 0.0375 0.082 Uiso 1 1 calc R . .
H10B H 0.3940 0.1721 -0.0053 0.082 Uiso 1 1 calc R . .
H10C H 0.4162 0.2347 -0.0379 0.082 Uiso 1 1 calc R . .
C11 C 0.5638(5) 0.1535(5) -0.0004(6) 0.041(2) Uani 1 1 d . . .
C12 C 0.5328(6) 0.0872(5) -0.0084(7) 0.050(3) Uani 1 1 d . . .
H12A H 0.5549 0.0637 -0.0409 0.075 Uiso 1 1 calc R . .
H12B H 0.4781 0.0882 -0.0301 0.075 Uiso 1 1 calc R . .
H12C H 0.5458 0.0677 0.0406 0.075 Uiso 1 1 calc R . .
C13 C 0.5464(6) 0.1833(6) -0.0769(6) 0.055(3) Uani 1 1 d . . .
H13A H 0.5690 0.1588 -0.1081 0.082 Uiso 1 1 calc R . .
H13B H 0.5672 0.2249 -0.0717 0.082 Uiso 1 1 calc R . .
H13C H 0.4919 0.1851 -0.0999 0.082 Uiso 1 1 calc R . .
C14 C 0.6589(5) 0.2086(5) 0.3397(6) 0.045(3) Uani 1 1 d . . .
H14A H 0.6335 0.1691 0.3218 0.054 Uiso 1 1 calc R A 1
H14B H 0.6232 0.2347 0.3557 0.054 Uiso 1 1 calc R A 1
C15 C 0.7801(6) 0.1547(6) 0.3775(6) 0.050(3) Uani 1 1 d . . .
H15A H 0.8301 0.1512 0.4151 0.060 Uiso 1 1 calc R B 1
H15B H 0.7581 0.1131 0.3673 0.060 Uiso 1 1 calc R B 1
C16 C 0.7016(6) 0.4356(5) 0.1441(6) 0.042(3) Uani 1 1 d . . .
H16A H 0.7515 0.4148 0.1638 0.051 Uiso 1 1 calc R . .
C17 C 0.5270(6) 0.1524(5) 0.1474(7) 0.046(3) Uani 1 1 d . . .
H17A H 0.5051 0.1754 0.1804 0.069 Uiso 1 1 calc R . .
H17B H 0.5798 0.1432 0.1734 0.069 Uiso 1 1 calc R . .
H17C H 0.4992 0.1139 0.1325 0.069 Uiso 1 1 calc R . .
C18 C 0.6503(6) 0.1500(5) 0.0329(7) 0.050(3) Uani 1 1 d . . .
H18A H 0.6711 0.1262 -0.0003 0.075 Uiso 1 1 calc R . .
H18B H 0.6631 0.1299 0.0816 0.075 Uiso 1 1 calc R . .
H18C H 0.6714 0.1915 0.0386 0.075 Uiso 1 1 calc R . .
C19 C 0.6058(6) 0.5036(6) 0.3207(7) 0.059(3) Uani 1 1 d . . .
H19A H 0.5520 0.4939 0.3030 0.089 Uiso 1 1 calc R . .
H19B H 0.6177 0.5339 0.2876 0.089 Uiso 1 1 calc R . .
H19C H 0.6183 0.5205 0.3711 0.089 Uiso 1 1 calc R . .
C20 C 0.6413(8) 0.3772(6) 0.3896(6) 0.066(4) Uani 1 1 d . . .
H20A H 0.5883 0.3651 0.3723 0.099 Uiso 1 1 calc R . .
H20B H 0.6522 0.3969 0.4383 0.099 Uiso 1 1 calc R . .
H20C H 0.6730 0.3406 0.3937 0.099 Uiso 1 1 calc R . .
C21 C 0.7649(6) 0.4551(5) 0.3569(6) 0.042(3) Uani 1 1 d . . .
C22 C 0.7808(6) 0.5127(6) 0.3167(6) 0.052(3) Uani 1 1 d . . .
H22A H 0.8343 0.5232 0.3358 0.078 Uiso 1 1 calc R . .
H22B H 0.7506 0.5471 0.3255 0.078 Uiso 1 1 calc R . .
H22C H 0.7676 0.5046 0.2633 0.078 Uiso 1 1 calc R . .
C23 C 0.8133(6) 0.4022(6) 0.3440(6) 0.058(3) Uani 1 1 d . . .
H23A H 0.8664 0.4140 0.3621 0.087 Uiso 1 1 calc R . .
H23B H 0.7996 0.3930 0.2908 0.087 Uiso 1 1 calc R . .
H23C H 0.8050 0.3658 0.3710 0.087 Uiso 1 1 calc R . .
C24 C 0.7402(6) 0.2228(6) 0.2684(6) 0.052(3) Uani 1 1 d . . .
C27 C 0.7288(8) 0.1962(10) 0.4070(9) 0.058(6) Uani 0.68(2) 1 d P C 1
H27A H 0.7546 0.2351 0.4266 0.070 Uiso 0.68(2) 1 calc PR C 1
H27B H 0.7143 0.1753 0.4472 0.070 Uiso 0.68(2) 1 calc PR C 1
C27A C 0.6994(16) 0.1456(15) 0.3515(19) 0.041(10) Uani 0.32(2) 1 d P C 2
H27C H 0.6835 0.1213 0.3885 0.049 Uiso 0.32(2) 1 calc PR C 2
H27D H 0.6856 0.1225 0.3042 0.049 Uiso 0.32(2) 1 calc PR C 2
C28 C 0.8425(9) 0.1459(7) 0.2814(10) 0.094(5) Uani 1 1 d . . .
H28A H 0.8574 0.1076 0.3102 0.113 Uiso 1 1 calc R C .
H28B H 0.8176 0.1345 0.2290 0.113 Uiso 1 1 calc R . .
C29 C 0.9084(5) 0.1816(7) 0.2858(7) 0.070(4) Uani 1 1 d . C .
H29A H 0.9474 0.1530 0.2796 0.084 Uiso 1 1 calc R D 3
H29B H 0.9271 0.1983 0.3368 0.084 Uiso 1 1 calc R D 3
C30 C 0.903(2) 0.239(2) 0.2285(19) 0.030(10) Uiso 0.40(14) 1 d P C 3
C30A C 0.8932(14) 0.214(4) 0.210(4) 0.07(2) Uani 0.60(14) 1 d P C 4
C32 C 0.7629(7) 0.2530(7) 0.2065(7) 0.076(5) Uani 1 1 d . C .
H32A H 0.7558 0.2225 0.1660 0.091 Uiso 1 1 calc R E 5
H32B H 0.7274 0.2871 0.1868 0.091 Uiso 1 1 calc R E 5
C33 C 0.7873(6) 0.4694(6) 0.4404(5) 0.046(3) Uani 1 1 d . . .
H33A H 0.8405 0.4810 0.4580 0.070 Uiso 1 1 calc R . .
H33B H 0.7791 0.4329 0.4674 0.070 Uiso 1 1 calc R . .
H33C H 0.7566 0.5033 0.4491 0.070 Uiso 1 1 calc R . .
C31 C 0.8342(9) 0.2760(8) 0.2218(11) 0.057(6) Uani 0.69(2) 1 d P C 5
H31A H 0.8519 0.2915 0.2734 0.068 Uiso 0.69(2) 1 calc PR C 5
H31B H 0.8352 0.3102 0.1876 0.068 Uiso 0.69(2) 1 calc PR C 5
C31A C 0.8081(16) 0.2208(15) 0.1684(18) 0.037(9) Uiso 0.31(2) 1 d P C 6
H31C H 0.7997 0.2368 0.1175 0.044 Uiso 0.31(2) 1 calc PR C 6
H31D H 0.7982 0.1761 0.1662 0.044 Uiso 0.31(2) 1 calc PR C 6
C2S C 0.3932(12) 1.0009(19) 0.1717(15) 0.24(2) Uani 1 1 d . . .
H2SA H 0.3491 0.9977 0.1894 0.361 Uiso 1 1 calc R . .
H2SB H 0.3797 0.9877 0.1197 0.361 Uiso 1 1 calc R . .
H2SC H 0.4105 1.0436 0.1756 0.361 Uiso 1 1 calc R . .
C3S C 0.448(3) 0.965(5) 0.2130(16) 0.33(5) Uani 1 1 d . . .
C1S C 0.5000 1.010(3) 0.2500 0.21(10) Uani 0.47(12) 2 d SP . 7
H1SA H 0.4815 1.0360 0.2839 0.250 Uiso 0.23(6) 1 calc PR . 7
H1SB H 0.5185 1.0360 0.2161 0.250 Uiso 0.23(6) 1 calc PR . 7
C1SA C 0.5000 0.923(8) 0.2500 0.25(9) Uani 0.53(12) 2 d SP . 8
H1SC H 0.4816 0.8974 0.2838 0.299 Uiso 0.27(6) 1 calc PR . 8
H1SD H 0.5184 0.8974 0.2162 0.299 Uiso 0.27(6) 1 calc PR . 8
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'
Lu Lu -0.4720 5.8584 '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'
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
O1 Lu1 N1 111.0(3) . .
O1 Lu1 N2 113.1(2) . .
N1 Lu1 N2 121.8(3) . .
O1 Lu1 N3 102.3(3) . .
N1 Lu1 N3 103.6(3) . .
N2 Lu1 N3 102.2(3) . .
C4 Fe1 C9 103.1(4) . .
C4 Fe1 C5 40.6(4) . .
C9 Fe1 C5 121.8(5) . .
C4 Fe1 C8 119.0(4) . .
C9 Fe1 C8 40.7(5) . .
C5 Fe1 C8 156.4(4) . .
C4 Fe1 C3 41.0(4) . .
C9 Fe1 C3 117.7(4) . .
C5 Fe1 C3 68.3(4) . .
C8 Fe1 C3 103.6(4) . .
C4 Fe1 C16 119.8(4) . .
C9 Fe1 C16 41.3(4) . .
C5 Fe1 C16 108.1(4) . .
C8 Fe1 C16 69.2(4) . .
C3 Fe1 C16 154.7(4) . .
C4 Fe1 C7 156.9(4) . .
C9 Fe1 C7 67.7(5) . .
C5 Fe1 C7 162.1(4) . .
C8 Fe1 C7 40.4(4) . .
C3 Fe1 C7 123.0(4) . .
C16 Fe1 C7 68.0(4) . .
C4 Fe1 C2 68.0(4) . .
C9 Fe1 C2 154.6(4) . .
C5 Fe1 C2 67.7(4) . .
C8 Fe1 C2 121.2(4) . .
C3 Fe1 C2 40.2(4) . .
C16 Fe1 C2 163.7(4) . .
C7 Fe1 C2 110.8(4) . .
C4 Fe1 C6 157.8(4) . .
C9 Fe1 C6 68.3(4) . .
C5 Fe1 C6 125.4(4) . .
C8 Fe1 C6 68.6(4) . .
C3 Fe1 C6 161.2(4) . .
C16 Fe1 C6 40.4(4) . .
C7 Fe1 C6 40.3(4) . .
C2 Fe1 C6 128.1(4) . .
C4 Fe1 C1 68.4(4) . .
C9 Fe1 C1 160.3(4) . .
C5 Fe1 C1 40.5(4) . .
C8 Fe1 C1 159.0(4) . .
C3 Fe1 C1 68.2(4) . .
C16 Fe1 C1 126.3(4) . .
C7 Fe1 C1 126.7(4) . .
C2 Fe1 C1 40.4(3) . .
C6 Fe1 C1 112.6(4) . .
N1 Si1 C19 112.1(5) . .
N1 Si1 C20 107.6(5) . .
C19 Si1 C20 108.3(7) . .
N1 Si1 C21 113.3(4) . .
C19 Si1 C21 106.9(5) . .
C20 Si1 C21 108.6(5) . .
N2 Si2 C17 105.6(4) . .
N2 Si2 C10 111.9(5) . .
C17 Si2 C10 109.8(5) . .
N2 Si2 C11 115.0(4) . .
C17 Si2 C11 108.5(5) . .
C10 Si2 C11 105.9(5) . .
Lu1 O1 Lu1 163.8(5) . 2_655
C6 N1 Si1 120.3(6) . .
C6 N1 Lu1 111.2(6) . .
Si1 N1 Lu1 127.9(4) . .
C1 N2 Si2 119.7(6) . .
C1 N2 Lu1 111.7(5) . .
Si2 N2 Lu1 126.7(4) . .
C24 N3 C14 116.4(8) . .
C24 N3 Lu1 128.1(7) . .
C14 N3 Lu1 115.4(6) . .
C24 N4 C15 124.8(9) . .
C24 N4 C28 120.9(11) . .
C15 N4 C28 112.6(10) . .
N2 C1 C5 127.5(8) . .
N2 C1 C2 127.5(8) . .
C5 C1 C2 105.0(8) . .
N2 C1 Fe1 130.5(6) . .
C5 C1 Fe1 66.8(5) . .
C2 C1 Fe1 68.0(5) . .
C3 C2 C1 109.7(9) . .
C3 C2 Fe1 69.3(5) . .
C1 C2 Fe1 71.6(5) . .
C3 C2 H2A 125.1 . .
C1 C2 H2A 125.1 . .
Fe1 C2 H2A 125.1 . .
C2 C3 C4 107.6(9) . .
C2 C3 Fe1 70.5(5) . .
C4 C3 Fe1 68.8(5) . .
C2 C3 H3A 126.2 . .
C4 C3 H3A 126.2 . .
Fe1 C3 H3A 126.2 . .
C5 C4 C3 107.8(9) . .
C5 C4 Fe1 69.8(6) . .
C3 C4 Fe1 70.2(6) . .
C5 C4 H4A 126.1 . .
C3 C4 H4A 126.1 . .
Fe1 C4 H4A 126.1 . .
C4 C5 C1 109.9(8) . .
C4 C5 Fe1 69.6(6) . .
C1 C5 Fe1 72.7(5) . .
C4 C5 H5A 125.0 . .
C1 C5 H5A 125.0 . .
Fe1 C5 H5A 125.0 . .
N1 C6 C7 126.4(9) . .
N1 C6 C16 126.9(9) . .
C7 C6 C16 106.5(9) . .
N1 C6 Fe1 131.2(6) . .
C7 C6 Fe1 68.3(5) . .
C16 C6 Fe1 68.1(5) . .
C8 C7 C6 109.9(9) . .
C8 C7 Fe1 69.2(6) . .
C6 C7 Fe1 71.4(6) . .
C8 C7 H7A 125.0 . .
C6 C7 H7A 125.0 . .
Fe1 C7 H7A 125.0 . .
C9 C8 C7 106.9(10) . .
C9 C8 Fe1 69.1(6) . .
C7 C8 Fe1 70.4(6) . .
C9 C8 H8A 126.5 . .
C7 C8 H8A 126.5 . .
Fe1 C8 H8A 126.5 . .
C8 C9 C16 109.2(10) . .
C8 C9 Fe1 70.2(6) . .
C16 C9 Fe1 70.3(6) . .
C8 C9 H9A 125.4 . .
C16 C9 H9A 125.4 . .
Fe1 C9 H9A 125.4 . .
Si2 C10 H10A 109.5 . .
Si2 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
Si2 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C13 C11 C12 109.7(9) . .
C13 C11 C18 107.7(9) . .
C12 C11 C18 107.8(8) . .
C13 C11 Si2 111.1(7) . .
C12 C11 Si2 109.6(8) . .
C18 C11 Si2 110.8(7) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N3 C14 C27 112.4(9) . .
N3 C14 C27A 106.8(15) . .
C27 C14 C27A 58.2(14) . .
N3 C14 H14A 109.1 . .
C27 C14 H14A 109.1 . .
C27A C14 H14A 56.2 . .
N3 C14 H14B 109.1 . .
C27 C14 H14B 109.1 . .
C27A C14 H14B 144.0 . .
H14A C14 H14B 107.8 . .
N4 C15 C27A 97.3(15) . .
N4 C15 C27 108.9(10) . .
C27A C15 C27 60.4(16) . .
N4 C15 H15A 109.9 . .
C27A C15 H15A 152.8 . .
C27 C15 H15A 109.9 . .
N4 C15 H15B 109.9 . .
C27A C15 H15B 58.7 . .
C27 C15 H15B 109.9 . .
H15A C15 H15B 108.3 . .
C6 C16 C9 107.4(9) . .
C6 C16 Fe1 71.5(5) . .
C9 C16 Fe1 68.4(6) . .
C6 C16 H16A 126.3 . .
C9 C16 H16A 126.3 . .
Fe1 C16 H16A 126.3 . .
Si2 C17 H17A 109.5 . .
Si2 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
Si2 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C11 C18 H18A 109.5 . .
C11 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C11 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
Si1 C19 H19A 109.5 . .
Si1 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
Si1 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
Si1 C20 H20A 109.5 . .
Si1 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
Si1 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C23 C21 C33 109.0(9) . .
C23 C21 C22 109.0(10) . .
C33 C21 C22 107.9(9) . .
C23 C21 Si1 109.6(7) . .
C33 C21 Si1 110.0(7) . .
C22 C21 Si1 111.4(7) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N3 C24 N4 123.6(10) . .
N3 C24 C32 118.7(9) . .
N4 C24 C32 117.8(9) . .
C15 C27 C14 105.5(13) . .
C15 C27 H27A 110.6 . .
C14 C27 H27A 110.6 . .
C15 C27 H27B 110.6 . .
C14 C27 H27B 110.6 . .
H27A C27 H27B 108.8 . .
C15 C27A C14 110(2) . .
C15 C27A H27C 109.7 . .
C14 C27A H27C 109.7 . .
C15 C27A H27D 109.7 . .
C14 C27A H27D 109.7 . .
H27C C27A H27D 108.2 . .
C29 C28 N4 111.7(14) . .
C29 C28 H28A 109.3 . .
N4 C28 H28A 109.3 . .
C29 C28 H28B 109.3 . .
N4 C28 H28B 109.3 . .
H28A C28 H28B 107.9 . .
C28 C29 C30A 106(2) . .
C28 C29 C30 119.4(19) . .
C30A C29 C30 23(3) . .
C28 C29 H29A 107.5 . .
C30A C29 H29A 96.4 . .
C30 C29 H29A 107.5 . .
C28 C29 H29B 107.5 . .
C30A C29 H29B 130.2 . .
C30 C29 H29B 107.5 . .
H29A C29 H29B 107.0 . .
C29 C30 C31A 96(3) . .
C29 C30A C31 100(4) . .
C31 C32 C31A 66.7(15) . .
C31 C32 C24 118.6(12) . .
C31A C32 C24 121.2(17) . .
C31 C32 H32A 107.7 . .
C31A C32 H32A 41.7 . .
C24 C32 H32A 107.7 . .
C31 C32 H32B 107.7 . .
C31A C32 H32B 127.1 . .
C24 C32 H32B 107.7 . .
H32A C32 H32B 107.1 . .
C21 C33 H33A 109.5 . .
C21 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C21 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C31 C30A 107(3) . .
C32 C31 H31A 110.3 . .
C30A C31 H31A 110.3 . .
C32 C31 H31B 110.3 . .
C30A C31 H31B 110.3 . .
H31A C31 H31B 108.6 . .
C32 C31A C30 101(2) . .
C32 C31A H31C 111.6 . .
C30 C31A H31C 111.6 . .
C32 C31A H31D 111.6 . .
C30 C31A H31D 111.6 . .
H31C C31A H31D 109.4 . .
C3S C2S H2SA 109.5 . .
C3S C2S H2SB 109.5 . .
H2SA C2S H2SB 109.5 . .
C3S C2S H2SC 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
C2S C3S C1SA 174(8) . .
C2S C3S C1S 100(7) . .
C1SA C3S C1S 86(7) . .
C2S C3S C3S 144(4) . 2_655
C1SA C3S C3S 42(6) . 2_655
C1S C3S C3S 44(4) . 2_655
C3S C1S C3S 92(7) . 2_655
C3S C1S H1SA 113.4 . .
C3S C1S H1SA 113.4 2_655 .
C3S C1S H1SB 113.4 . .
C3S C1S H1SB 113.4 2_655 .
H1SA C1S H1SB 110.7 . .
C3S C1SA C3S 96(10) 2_655 .
C3S C1SA H1SC 112.5 2_655 .
C3S C1SA H1SC 112.5 . .
C3S C1SA H1SD 112.5 2_655 .
C3S C1SA H1SD 112.5 . .
H1SC C1SA H1SD 110.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Lu1 O1 2.0362(13) .
Lu1 N1 2.204(7) .
Lu1 N2 2.206(8) .
Lu1 N3 2.328(7) .
Fe1 C4 2.026(10) .
Fe1 C9 2.028(11) .
Fe1 C5 2.029(9) .
Fe1 C8 2.043(11) .
Fe1 C3 2.043(9) .
Fe1 C16 2.055(9) .
Fe1 C7 2.059(10) .
Fe1 C2 2.060(9) .
Fe1 C6 2.101(9) .
Fe1 C1 2.108(10) .
Si1 N1 1.713(8) .
Si1 C19 1.863(12) .
Si1 C20 1.876(12) .
Si1 C21 1.909(11) .
Si2 N2 1.704(8) .
Si2 C17 1.874(11) .
Si2 C10 1.892(10) .
Si2 C11 1.908(11) .
O1 Lu1 2.0362(13) 2_655
N1 C6 1.411(12) .
N2 C1 1.412(12) .
N3 C24 1.283(12) .
N3 C14 1.461(12) .
N4 C24 1.356(13) .
N4 C15 1.425(13) .
N4 C28 1.512(18) .
C1 C5 1.434(13) .
C1 C2 1.439(12) .
C2 C3 1.409(14) .
C2 H2A 1.0000 .
C3 C4 1.425(13) .
C3 H3A 1.0000 .
C4 C5 1.406(13) .
C4 H4A 1.0000 .
C5 H5A 1.0000 .
C6 C7 1.435(13) .
C6 C16 1.436(14) .
C7 C8 1.417(15) .
C7 H7A 1.0000 .
C8 C9 1.416(16) .
C8 H8A 1.0000 .
C9 C16 1.441(15) .
C9 H9A 1.0000 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C13 1.526(15) .
C11 C12 1.546(14) .
C11 C18 1.547(13) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C27 1.545(16) .
C14 C27A 1.55(3) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C27A 1.45(3) .
C15 C27 1.54(2) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 1.0000 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
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 C23 1.526(15) .
C21 C33 1.538(13) .
C21 C22 1.542(16) .
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 C32 1.509(15) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C27A H27C 0.9900 .
C27A H27D 0.9900 .
C28 C29 1.435(18) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30A 1.55(3) .
C29 C30 1.63(4) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31A 1.83(5) .
C30A C31 1.80(8) .
C32 C31 1.37(2) .
C32 C31A 1.44(3) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31A H31C 0.9900 .
C31A H31D 0.9900 .
C2S C3S 1.34(7) .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
C3S C1SA 1.36(10) .
C3S C1S 1.41(9) .
C3S C3S 2.02(10) 2_655
C1S C3S 1.41(9) 2_655
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C1SA C3S 1.36(10) 2_655
C1SA H1SC 0.9900 .
C1SA H1SD 0.9900 .
