#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:30:25 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178568 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/77/4067744.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_4067744
loop_
_publ_author_name
'Miller, Kevin L.'
'Carver, Colin T.'
'Williams, Bryan N.'
'Diaconescu, Paula L.'
_publ_section_title
;
 Reactions of Imidazoles with Electrophilic Metal Alkyl Complexes
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2272
_journal_paper_doi               10.1021/om901106d
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C68 H98 Fe2 Lu2 N10 Si4, 0.5(C6 H6)'
_chemical_formula_sum            'C71 H101 Fe2 Lu2 N10 Si4'
_chemical_formula_weight         1668.62
_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                 98.393(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.013(4)
_cell_length_b                   19.951(3)
_cell_length_c                   30.915(5)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.60
_cell_measurement_theta_min      3.82
_cell_volume                     14652(4)
_computing_data_collection
'Bruker APEX11'_computing_cell_refinement        'Bruker APEX11'_computing_data_reduction         'Bruker SAINT'_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'_computing_molecular_graphics     'Bruker SHELXTL'_computing_publication_material   'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_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  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            61488
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.82
_exptl_absorpt_coefficient_mu    3.172
_exptl_absorpt_correction_T_max  0.8836
_exptl_absorpt_correction_T_min  0.7421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6776
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.558
_refine_diff_density_min         -1.637
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     827
_refine_ls_number_reflns         16705
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0404P)²+59.3776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                12591
_reflns_number_total             16705
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om901106d_si_003.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4067744
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 0.247575(9) 0.483890(11) 0.072542(7) 0.01938(6) Uani 1 1 d . A .
Lu2 Lu 0.159940(8) 0.426551(11) 0.160529(6) 0.01712(6) Uani 1 1 d . A .
Fe1 Fe 0.32703(3) 0.60698(4) 0.09989(3) 0.02905(19) Uani 1 1 d . A .
Fe2 Fe 0.02741(3) 0.44072(4) 0.13654(2) 0.01883(16) Uani 1 1 d . A .
Si1 Si 0.13196(8) 0.25059(10) 0.19000(9) 0.0633(7) Uani 1 1 d D . .
Si2 Si 0.37021(8) 0.42154(12) 0.02014(7) 0.0524(5) Uani 1 1 d . . .
Si3 Si 0.15570(6) 0.61569(7) 0.01366(4) 0.0212(3) Uani 1 1 d . . .
Si4 Si 0.13731(6) 0.57877(8) 0.22639(4) 0.0213(3) Uani 1 1 d . . .
N1 N 0.30831(17) 0.4227(2) 0.26507(13) 0.0231(9) Uani 1 1 d . . .
N2 N 0.25589(17) 0.4433(2) 0.14733(13) 0.0203(9) Uani 1 1 d . . .
N3 N 0.20070(18) 0.4343(2) 0.00737(13) 0.0225(9) Uani 1 1 d . . .
N4 N 0.13004(17) 0.3770(2) -0.03059(13) 0.0205(9) Uani 1 1 d . . .
N5 N 0.17663(17) 0.4036(2) 0.08861(13) 0.0194(9) Uani 1 1 d . A .
N6 N 0.11833(17) 0.3317(2) 0.17406(14) 0.0228(9) Uani 1 1 d . A .
N7 N 0.32996(19) 0.4683(3) 0.05012(15) 0.0322(11) Uani 1 1 d . . .
N8 N 0.20056(17) 0.5789(2) 0.05554(13) 0.0210(9) Uani 1 1 d . A .
N9 N 0.22224(17) 0.4163(2) 0.22668(13) 0.0220(9) Uani 1 1 d . . .
N10 N 0.13072(17) 0.5288(2) 0.18046(13) 0.0196(9) Uani 1 1 d . . .
C1 C 0.3594(2) 0.5234(3) 0.07183(18) 0.0310(13) Uani 1 1 d . . .
C2 C 0.3762(2) 0.5845(3) 0.0531(2) 0.0387(15) Uani 1 1 d . . .
H2A H 0.3678 0.5972 0.0215 0.046 Uiso 1 1 calc R . .
C3 C 0.4067(2) 0.6239(4) 0.0865(2) 0.0435(16) Uani 1 1 d . . .
H3A H 0.4240 0.6687 0.0826 0.052 Uiso 1 1 calc R . .
C4 C 0.4082(2) 0.5883(4) 0.1268(2) 0.0431(17) Uani 1 1 d . . .
H4A H 0.4269 0.6037 0.1562 0.052 Uiso 1 1 calc R . .
C5 C 0.3794(2) 0.5270(3) 0.11755(19) 0.0347(14) Uani 1 1 d . . .
H5A H 0.3734 0.4921 0.1396 0.042 Uiso 1 1 calc R . .
C6 C 0.2539(2) 0.6128(3) 0.12815(17) 0.0285(12) Uani 1 1 d . A .
H6A H 0.2394 0.5773 0.1464 0.034 Uiso 1 1 calc R . .
C7 C 0.2934(3) 0.6641(3) 0.1439(2) 0.0397(15) Uani 1 1 d . . .
H7A H 0.3101 0.6717 0.1751 0.048 Uiso 1 1 calc R . .
C8 C 0.3040(3) 0.7028(3) 0.1077(2) 0.0431(16) Uani 1 1 d . . .
H8A H 0.3292 0.7429 0.1088 0.052 Uiso 1 1 calc R . .
C10 C 0.0798(2) 0.5268(2) 0.15196(16) 0.0205(11) Uani 1 1 d . . .
C11 C 0.0764(2) 0.5081(3) 0.10674(15) 0.0199(10) Uani 1 1 d . . .
H11A H 0.1091 0.4957 0.0918 0.024 Uiso 1 1 calc R . .
C12 C 0.0191(2) 0.5081(3) 0.08675(17) 0.0250(12) Uani 1 1 d . . .
H12A H 0.0049 0.4986 0.0553 0.030 Uiso 1 1 calc R . .
C13 C -0.0140(2) 0.5272(3) 0.11920(19) 0.0279(12) Uani 1 1 d . . .
H13A H -0.0558 0.5334 0.1146 0.033 Uiso 1 1 calc R . .
C14 C 0.0226(2) 0.5358(3) 0.15945(17) 0.0239(11) Uani 1 1 d . . .
H14A H 0.0106 0.5484 0.1880 0.029 Uiso 1 1 calc R . .
C15 C 0.0614(2) 0.3493(3) 0.16190(16) 0.0210(11) Uani 1 1 d . . .
C16 C 0.0274(2) 0.3414(3) 0.11955(16) 0.0222(11) Uani 1 1 d . A .
H16A H 0.0411 0.3231 0.0929 0.027 Uiso 1 1 calc R . .
C17 C -0.0280(2) 0.3636(3) 0.12170(17) 0.0233(11) Uani 1 1 d . . .
H17A H -0.0603 0.3628 0.0973 0.028 Uiso 1 1 calc R A .
C18 C -0.0295(2) 0.3876(3) 0.16533(18) 0.0270(12) Uani 1 1 d . A .
H18A H -0.0632 0.4063 0.1768 0.032 Uiso 1 1 calc R . .
C19 C 0.0251(2) 0.3792(3) 0.18939(16) 0.0228(11) Uani 1 1 d . A .
H19A H 0.0365 0.3924 0.2206 0.027 Uiso 1 1 calc R . .
C20 C 0.2194(2) 0.3961(3) 0.26966(16) 0.0214(11) Uani 1 1 d . . .
C21 C 0.1739(2) 0.3758(3) 0.28934(18) 0.0288(13) Uani 1 1 d . . .
H21A H 0.1368 0.3746 0.2736 0.035 Uiso 1 1 calc R . .
C22 C 0.1848(2) 0.3574(3) 0.33281(18) 0.0337(14) Uani 1 1 d . . .
H22A H 0.1545 0.3430 0.3472 0.040 Uiso 1 1 calc R . .
C23 C 0.2393(3) 0.3592(3) 0.35638(17) 0.0330(14) Uani 1 1 d . . .
H23A H 0.2451 0.3459 0.3862 0.040 Uiso 1 1 calc R . .
C24 C 0.2841(2) 0.3797(3) 0.33747(16) 0.0263(12) Uani 1 1 d . . .
H24A H 0.3210 0.3808 0.3535 0.032 Uiso 1 1 calc R . .
C25 C 0.2738(2) 0.3989(3) 0.29395(16) 0.0229(11) Uani 1 1 d . . .
C26 C 0.3684(2) 0.4342(3) 0.27633(18) 0.0311(13) Uani 1 1 d . . .
H26A H 0.3838 0.4497 0.2504 0.047 Uiso 1 1 calc R . .
H26B H 0.3870 0.3923 0.2869 0.047 Uiso 1 1 calc R . .
H26C H 0.3750 0.4683 0.2993 0.047 Uiso 1 1 calc R . .
C27 C 0.2762(2) 0.4324(3) 0.22634(16) 0.0203(11) Uani 1 1 d . . .
C28 C 0.2951(2) 0.4620(3) 0.18611(16) 0.0253(12) Uani 1 1 d . . .
H28A H 0.2968 0.5114 0.1888 0.030 Uiso 1 1 calc R . .
H28B H 0.3332 0.4454 0.1833 0.030 Uiso 1 1 calc R . .
C29 C 0.2051(2) 0.4400(3) -0.03688(17) 0.0247(12) Uani 1 1 d . . .
C30 C 0.2435(3) 0.4748(3) -0.05819(19) 0.0354(14) Uani 1 1 d . . .
H30A H 0.2730 0.5005 -0.0424 0.042 Uiso 1 1 calc R . .
C31 C 0.2370(3) 0.4702(3) -0.10338(18) 0.0379(15) Uani 1 1 d . . .
H31A H 0.2631 0.4926 -0.1187 0.045 Uiso 1 1 calc R . .
C32 C 0.1937(3) 0.4339(3) -0.12688(17) 0.0342(14) Uani 1 1 d . . .
H32A H 0.1911 0.4318 -0.1578 0.041 Uiso 1 1 calc R . .
C33 C 0.1539(2) 0.4005(3) -0.10677(18) 0.0323(13) Uani 1 1 d . . .
H33A H 0.1234 0.3768 -0.1230 0.039 Uiso 1 1 calc R . .
C34 C 0.1611(2) 0.4038(3) -0.06131(16) 0.0234(11) Uani 1 1 d . . .
C35 C 0.0791(2) 0.3371(3) -0.04036(19) 0.0339(14) Uani 1 1 d . . .
H35A H 0.0643 0.3271 -0.0132 0.051 Uiso 1 1 calc R . .
H35B H 0.0879 0.2951 -0.0544 0.051 Uiso 1 1 calc R . .
H35C H 0.0510 0.3621 -0.0601 0.051 Uiso 1 1 calc R . .
C36 C 0.1347(2) 0.3826(3) 0.05179(15) 0.0203(11) Uani 1 1 d . . .
H36A H 0.0990 0.4069 0.0527 0.024 Uiso 1 1 calc R . .
H36B H 0.1272 0.3340 0.0540 0.024 Uiso 1 1 calc R . .
C37 C 0.1558(2) 0.3969(3) 0.00957(16) 0.0218(11) Uani 1 1 d . . .
C38 C 0.2084(3) 0.2418(3) 0.2089(3) 0.0483(18) Uani 1 1 d . A .
H38A H 0.2294 0.2562 0.1856 0.072 Uiso 1 1 calc R . .
H38B H 0.2172 0.1948 0.2163 0.072 Uiso 1 1 calc R . .
H38C H 0.2191 0.2698 0.2349 0.072 Uiso 1 1 calc R . .
C39 C 0.1048(5) 0.1795(6) 0.1568(4) 0.0691(19) Uani 0.729(8) 1 d P A 1
C40 C 0.1223(5) 0.1961(6) 0.1176(4) 0.0691(19) Uani 0.729(8) 1 d P A 1
H40A H 0.1162 0.1579 0.0976 0.104 Uiso 0.729(8) 1 calc PR A 1
H40B H 0.1624 0.2075 0.1227 0.104 Uiso 0.729(8) 1 calc PR A 1
H40C H 0.1007 0.2347 0.1048 0.104 Uiso 0.729(8) 1 calc PR A 1
C41 C 0.0384(5) 0.1740(6) 0.1560(5) 0.083(5) Uani 0.729(8) 1 d P A 1
H41A H 0.0252 0.1306 0.1436 0.125 Uiso 0.729(8) 1 calc PR A 1
H41B H 0.0197 0.2102 0.1380 0.125 Uiso 0.729(8) 1 calc PR A 1
H41C H 0.0296 0.1777 0.1858 0.125 Uiso 0.729(8) 1 calc PR A 1
C42 C 0.1291(5) 0.1132(5) 0.1793(6) 0.098(6) Uani 0.729(8) 1 d P A 1
H42A H 0.1101 0.0746 0.1641 0.147 Uiso 0.729(8) 1 calc PR A 1
H42B H 0.1230 0.1130 0.2099 0.147 Uiso 0.729(8) 1 calc PR A 1
H42C H 0.1696 0.1105 0.1779 0.147 Uiso 0.729(8) 1 calc PR A 1
C39A C 0.0882(7) 0.1989(8) 0.2148(4) 0.010(4) Uiso 0.271(8) 1 d PD A 2
C40A C 0.1143(8) 0.1317(9) 0.2257(6) 0.020(4) Uiso 0.271(8) 1 d P A 2
H40D H 0.1054 0.1017 0.2006 0.029 Uiso 0.271(8) 1 calc PR A 2
H40E H 0.0992 0.1128 0.2509 0.029 Uiso 0.271(8) 1 calc PR A 2
H40F H 0.1552 0.1366 0.2328 0.029 Uiso 0.271(8) 1 calc PR A 2
C41A C 0.0266(7) 0.1924(9) 0.1910(5) 0.012(4) Uiso 0.271(8) 1 d P A 2
H41D H 0.0246 0.1565 0.1692 0.018 Uiso 0.271(8) 1 calc PR A 2
H41E H 0.0149 0.2348 0.1764 0.018 Uiso 0.271(8) 1 calc PR A 2
H41F H 0.0016 0.1818 0.2124 0.018 Uiso 0.271(8) 1 calc PR A 2
C42A C 0.0810(8) 0.2385(9) 0.2575(5) 0.012(4) Uiso 0.271(8) 1 d PD A 2
H42D H 0.0424 0.2349 0.2423 0.018 Uiso 0.271(8) 1 calc PR A 2
H42E H 0.0864 0.2823 0.2717 0.018 Uiso 0.271(8) 1 calc PR A 2
H42F H 0.0879 0.2030 0.2796 0.018 Uiso 0.271(8) 1 calc PR A 2
C43 C 0.0977(4) 0.2354(5) 0.2442(3) 0.0691(19) Uani 1 1 d D A .
H43A H 0.1197 0.2766 0.2435 0.104 Uiso 1 1 calc R B 2
H43B H 0.0766 0.2270 0.2151 0.104 Uiso 1 1 calc R B 2
H43C H 0.1230 0.1976 0.2527 0.104 Uiso 1 1 calc R B 2
C44 C 0.2128(2) 0.5751(3) 0.25300(17) 0.0275(12) Uani 1 1 d . . .
H44A H 0.2202 0.5316 0.2674 0.041 Uiso 1 1 calc R . .
H44B H 0.2199 0.6110 0.2748 0.041 Uiso 1 1 calc R . .
H44C H 0.2375 0.5809 0.2307 0.041 Uiso 1 1 calc R . .
C45 C 0.0921(2) 0.5479(3) 0.26734(19) 0.0356(14) Uani 1 1 d . . .
H45A H 0.1040 0.5026 0.2770 0.053 Uiso 1 1 calc R . .
H45B H 0.0526 0.5469 0.2537 0.053 Uiso 1 1 calc R . .
H45C H 0.0962 0.5781 0.2926 0.053 Uiso 1 1 calc R . .
C46 C 0.1206(2) 0.6717(3) 0.21549(18) 0.0298(13) Uani 1 1 d . . .
C47 C 0.0606(2) 0.6845(3) 0.1914(2) 0.0356(14) Uani 1 1 d . . .
H47A H 0.0542 0.7328 0.1881 0.053 Uiso 1 1 calc R . .
H47B H 0.0330 0.6652 0.2082 0.053 Uiso 1 1 calc R . .
H47C H 0.0565 0.6635 0.1624 0.053 Uiso 1 1 calc R . .
C48 C 0.1629(3) 0.7020(3) 0.1886(2) 0.0430(16) Uani 1 1 d . . .
H48A H 0.1532 0.7490 0.1821 0.064 Uiso 1 1 calc R . .
H48B H 0.1617 0.6770 0.1612 0.064 Uiso 1 1 calc R . .
H48C H 0.2008 0.6993 0.2052 0.064 Uiso 1 1 calc R . .
C49 C 0.3285(3) 0.3434(4) 0.0020(2) 0.058(2) Uani 1 1 d . . .
H49A H 0.3151 0.3225 0.0273 0.086 Uiso 1 1 calc R . .
H49B H 0.3526 0.3117 -0.0109 0.086 Uiso 1 1 calc R . .
H49C H 0.2962 0.3554 -0.0198 0.086 Uiso 1 1 calc R . .
C50 C 0.4401(3) 0.3941(5) 0.0509(3) 0.067(2) Uani 1 1 d . . .
C51 C 0.4811(3) 0.4528(5) 0.0626(4) 0.084(3) Uani 1 1 d . . .
H51A H 0.5177 0.4354 0.0762 0.126 Uiso 1 1 calc R . .
H51B H 0.4660 0.4829 0.0831 0.126 Uiso 1 1 calc R . .
H51C H 0.4858 0.4775 0.0360 0.126 Uiso 1 1 calc R . .
C52 C 0.4275(4) 0.3542(4) 0.0918(3) 0.065(2) Uani 1 1 d . . .
H52A H 0.4621 0.3330 0.1061 0.097 Uiso 1 1 calc R . .
H52B H 0.3992 0.3197 0.0827 0.097 Uiso 1 1 calc R . .
H52C H 0.4132 0.3850 0.1123 0.097 Uiso 1 1 calc R . .
C53 C 0.1920(2) 0.6431(3) -0.03323(18) 0.0301(13) Uani 1 1 d . . .
H53A H 0.2187 0.6084 -0.0393 0.045 Uiso 1 1 calc R . .
H53B H 0.2123 0.6851 -0.0256 0.045 Uiso 1 1 calc R . .
H53C H 0.1640 0.6500 -0.0592 0.045 Uiso 1 1 calc R . .
C54 C 0.1016(2) 0.5524(3) -0.00887(17) 0.0252(12) Uani 1 1 d . . .
H54A H 0.1185 0.5199 -0.0268 0.038 Uiso 1 1 calc R . .
H54B H 0.0702 0.5751 -0.0268 0.038 Uiso 1 1 calc R . .
H54C H 0.0876 0.5290 0.0153 0.038 Uiso 1 1 calc R . .
C55 C 0.1154(2) 0.6915(3) 0.03078(17) 0.0261(12) Uani 1 1 d . . .
C56 C 0.0792(3) 0.6710(3) 0.06521(19) 0.0346(14) Uani 1 1 d . . .
H56A H 0.0584 0.7101 0.0735 0.052 Uiso 1 1 calc R . .
H56B H 0.1034 0.6535 0.0910 0.052 Uiso 1 1 calc R . .
H56C H 0.0525 0.6362 0.0532 0.052 Uiso 1 1 calc R . .
C57 C 0.2214(2) 0.3563(3) 0.09868(16) 0.0247(12) Uani 1 1 d . . .
C58 C 0.2632(2) 0.3772(3) 0.13318(17) 0.0256(12) Uani 1 1 d . A .
C59 C 0.3068(3) 0.3326(3) 0.14914(18) 0.0366(15) Uani 1 1 d . . .
H59A H 0.3336 0.3447 0.1736 0.044 Uiso 1 1 calc R A .
C60 C 0.2269(3) 0.2949(3) 0.07847(18) 0.0339(14) Uani 1 1 d . A .
H60A H 0.2002 0.2819 0.0542 0.041 Uiso 1 1 calc R . .
C61 C 0.2727(2) 0.6751(3) 0.06983(19) 0.0311(13) Uani 1 1 d . A .
H61A H 0.2724 0.6921 0.0394 0.037 Uiso 1 1 calc R . .
C62 C 0.2391(2) 0.6207(3) 0.08211(17) 0.0243(11) Uani 1 1 d . . .
C63 C 0.3102(3) 0.2712(4) 0.1291(2) 0.0474(18) Uani 1 1 d . A .
H63A H 0.3399 0.2414 0.1399 0.057 Uiso 1 1 calc R . .
C64 C 0.2717(3) 0.2521(4) 0.0938(2) 0.0466(18) Uani 1 1 d . . .
H64A H 0.2755 0.2102 0.0800 0.056 Uiso 1 1 calc R A .
C65 C 0.1263(3) 0.7093(3) 0.2595(2) 0.0411(16) Uani 1 1 d . . .
H65A H 0.1222 0.7576 0.2541 0.062 Uiso 1 1 calc R . .
H65B H 0.1634 0.7002 0.2762 0.062 Uiso 1 1 calc R . .
H65C H 0.0970 0.6939 0.2761 0.062 Uiso 1 1 calc R . .
C66 C 0.4699(4) 0.3484(5) 0.0213(4) 0.097(4) Uani 1 1 d . . .
H66A H 0.5061 0.3337 0.0372 0.145 Uiso 1 1 calc R . .
H66B H 0.4761 0.3732 -0.0049 0.145 Uiso 1 1 calc R . .
H66C H 0.4463 0.3091 0.0128 0.145 Uiso 1 1 calc R . .
C67 C 0.3904(3) 0.4668(4) -0.0310(2) 0.057(2) Uani 1 1 d . . .
H67A H 0.4077 0.5102 -0.0223 0.086 Uiso 1 1 calc R . .
H67B H 0.3565 0.4739 -0.0523 0.086 Uiso 1 1 calc R . .
H67C H 0.4172 0.4391 -0.0441 0.086 Uiso 1 1 calc R . .
C68 C 0.0758(3) 0.7176(4) -0.0094(2) 0.053(2) Uani 1 1 d . . .
H68A H 0.0544 0.7560 -0.0008 0.080 Uiso 1 1 calc R . .
H68B H 0.0498 0.6819 -0.0209 0.080 Uiso 1 1 calc R . .
H68C H 0.0981 0.7316 -0.0319 0.080 Uiso 1 1 calc R . .
C69 C 0.1528(3) 0.7503(3) 0.0493(3) 0.0488(18) Uani 1 1 d . . .
H69A H 0.1290 0.7880 0.0556 0.073 Uiso 1 1 calc R . .
H69B H 0.1768 0.7643 0.0279 0.073 Uiso 1 1 calc R . .
H69C H 0.1764 0.7363 0.0764 0.073 Uiso 1 1 calc R . .
C1S C 0.5000 0.3434(11) 0.2500 0.117(6) Uani 1 2 d SD . .
H1SA H 0.5000 0.2957 0.2500 0.140 Uiso 1 2 calc SR . .
C2S C 0.5120(4) 0.3815(11) 0.2863(4) 0.154(8) Uani 1 1 d D . .
H2SA H 0.5212 0.3572 0.3128 0.184 Uiso 1 1 calc R . .
C3S C 0.5131(4) 0.4517(9) 0.2909(4) 0.165(8) Uani 1 1 d D . .
H3SA H 0.5215 0.4742 0.3182 0.198 Uiso 1 1 calc R . .
C4S C 0.5000 0.4854(13) 0.2500 0.165(8) Uani 1 2 d SD . .
H4SA H 0.5000 0.5330 0.2500 0.198 Uiso 1 2 calc SR . .
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'
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
N7 Lu1 N8 119.40(17) .
N7 Lu1 N3 90.60(16) .
N8 Lu1 N3 89.60(15) .
N7 Lu1 N2 107.36(16) .
N8 Lu1 N2 118.41(14) .
N3 Lu1 N2 129.15(15) .
N7 Lu1 N5 130.86(17) .
N8 Lu1 N5 105.15(14) .
N3 Lu1 N5 68.97(14) .
N2 Lu1 N5 63.32(13) .
N7 Lu1 C62 104.85(17) .
N8 Lu1 C62 30.75(15) .
N3 Lu1 C62 118.04(15) .
N2 Lu1 C62 102.98(15) .
N5 Lu1 C62 124.26(15) .
N7 Lu1 C57 102.32(17) .
N8 Lu1 C57 136.18(15) .
N3 Lu1 C57 76.43(15) .
N2 Lu1 C57 53.65(15) .
N5 Lu1 C57 31.07(14) .
C62 Lu1 C57 148.78(15) .
N7 Lu1 C1 30.10(17) .
N8 Lu1 C1 102.24(17) .
N3 Lu1 C1 116.52(16) .
N2 Lu1 C1 98.93(15) .
N5 Lu1 C1 152.14(16) .
C62 Lu1 C1 78.95(17) .
C57 Lu1 C1 121.26(17) .
N7 Lu1 C58 93.68(17) .
N8 Lu1 C58 144.16(15) .
N3 Lu1 C58 104.44(15) .
N2 Lu1 C58 29.93(14) .
N5 Lu1 C58 53.09(14) .
C62 Lu1 C58 132.83(15) .
C57 Lu1 C58 29.27(15) .
C1 Lu1 C58 100.54(16) .
N7 Lu1 Fe1 70.06(13) .
N8 Lu1 Fe1 70.52(11) .
N3 Lu1 Fe1 138.25(10) .
N2 Lu1 Fe1 92.39(10) .
N5 Lu1 Fe1 150.51(9) .
C62 Lu1 Fe1 41.44(11) .
C57 Lu1 Fe1 142.42(11) .
C1 Lu1 Fe1 40.43(13) .
C58 Lu1 Fe1 113.15(12) .
N7 Lu1 Lu2 141.84(13) .
N8 Lu1 Lu2 96.26(11) .
N3 Lu1 Lu2 103.62(10) .
N2 Lu1 Lu2 37.43(9) .
N5 Lu1 Lu2 36.04(9) .
C62 Lu1 Lu2 99.31(11) .
C57 Lu1 Lu2 49.47(11) .
C1 Lu1 Lu2 135.46(12) .
C58 Lu1 Lu2 48.71(10) .
Fe1 Lu1 Lu2 114.489(18) .
N6 Lu2 N10 123.51(15) .
N6 Lu2 N9 90.48(15) .
N10 Lu2 N9 91.43(15) .
N6 Lu2 N5 98.97(16) .
N10 Lu2 N5 122.09(14) .
N9 Lu2 N5 128.75(14) .
N6 Lu2 N2 128.21(15) .
N10 Lu2 N2 105.11(14) .
N9 Lu2 N2 70.10(14) .
N5 Lu2 N2 64.63(14) .
N6 Lu2 C10 108.09(15) .
N10 Lu2 C10 30.35(14) .
N9 Lu2 C10 119.40(15) .
N5 Lu2 C10 105.18(14) .
N2 Lu2 C10 123.42(15) .
N6 Lu2 C15 29.29(14) .
N10 Lu2 C15 101.14(14) .
N9 Lu2 C15 111.43(14) .
N5 Lu2 C15 99.54(14) .
N2 Lu2 C15 153.68(15) .
C10 Lu2 C15 79.82(15) .
N6 Lu2 C58 101.15(16) .
N10 Lu2 C58 133.94(15) .
N9 Lu2 C58 76.28(15) .
N5 Lu2 C58 52.47(14) .
N2 Lu2 C58 28.91(15) .
C10 Lu2 C58 146.10(15) .
C15 Lu2 C58 124.78(15) .
N6 Lu2 C11 107.10(15) .
N10 Lu2 C11 55.83(14) .
N9 Lu2 C11 147.25(15) .
N5 Lu2 C11 76.58(14) .
N2 Lu2 C11 114.86(14) .
C10 Lu2 C11 29.22(14) .
C15 Lu2 C11 78.73(14) .
C58 Lu2 C11 124.74(14) .
N6 Lu2 C57 89.92(16) .
N10 Lu2 C57 144.08(15) .
N9 Lu2 C57 101.96(15) .
N5 Lu2 C57 28.81(14) .
N2 Lu2 C57 51.32(15) .
C10 Lu2 C57 133.86(14) .
C15 Lu2 C57 104.52(15) .
C58 Lu2 C57 28.03(15) .
C11 Lu2 C57 105.38(14) .
N6 Lu2 Fe2 69.79(11) .
N10 Lu2 Fe2 69.17(10) .
N9 Lu2 Fe2 134.23(10) .
N5 Lu2 Fe2 95.71(10) .
N2 Lu2 Fe2 153.50(10) .
C10 Lu2 Fe2 41.56(10) .
C15 Lu2 Fe2 40.51(10) .
C58 Lu2 Fe2 146.23(11) .
C11 Lu2 Fe2 39.82(10) .
C57 Lu2 Fe2 118.22(11) .
N6 Lu2 Lu1 134.26(12) .
N10 Lu2 Lu1 98.47(10) .
N9 Lu2 Lu1 107.19(10) .
N5 Lu2 Lu1 37.48(10) .
N2 Lu2 Lu1 37.59(9) .
C10 Lu2 Lu1 99.35(10) .
C15 Lu2 Lu1 135.84(10) .
C58 Lu2 Lu1 46.94(11) .
C11 Lu2 Lu1 80.36(10) .
C57 Lu2 Lu1 45.80(11) .
Fe2 Lu2 Lu1 116.207(16) .
C8 Fe1 C61 40.9(2) .
C8 Fe1 C7 40.9(3) .
C61 Fe1 C7 68.7(3) .
C8 Fe1 C4 112.8(3) .
C61 Fe1 C4 145.8(3) .
C7 Fe1 C4 106.2(3) .
C8 Fe1 C3 98.6(3) .
C61 Fe1 C3 110.9(3) .
C7 Fe1 C3 121.2(3) .
C4 Fe1 C3 41.0(3) .
C8 Fe1 C2 119.3(3) .
C61 Fe1 C2 102.9(2) .
C7 Fe1 C2 157.5(3) .
C4 Fe1 C2 68.4(3) .
C3 Fe1 C2 40.5(3) .
C8 Fe1 C5 150.8(3) .
C61 Fe1 C5 167.4(2) .
C7 Fe1 C5 123.1(3) .
C4 Fe1 C5 40.4(2) .
C3 Fe1 C5 68.2(3) .
C2 Fe1 C5 67.9(2) .
C8 Fe1 C6 68.4(3) .
C61 Fe1 C6 68.0(2) .
C7 Fe1 C6 40.8(2) .
C4 Fe1 C6 131.0(2) .
C3 Fe1 C6 161.9(3) .
C2 Fe1 C6 157.1(2) .
C5 Fe1 C6 117.0(2) .
C8 Fe1 C1 159.4(3) .
C61 Fe1 C1 127.2(2) .
C7 Fe1 C1 159.7(2) .
C4 Fe1 C1 68.4(3) .
C3 Fe1 C1 68.3(3) .
C2 Fe1 C1 40.6(2) .
C5 Fe1 C1 40.3(2) .
C6 Fe1 C1 127.6(2) .
C8 Fe1 C62 68.2(2) .
C61 Fe1 C62 40.6(2) .
C7 Fe1 C62 67.8(2) .
C4 Fe1 C62 170.3(2) .
C3 Fe1 C62 148.5(2) .
C2 Fe1 C62 120.0(2) .
C5 Fe1 C62 135.7(2) .
C6 Fe1 C62 39.7(2) .
C1 Fe1 C62 114.4(2) .
C8 Fe1 Lu1 127.30(19) .
C61 Fe1 Lu1 94.36(16) .
C7 Fe1 Lu1 109.44(18) .
C4 Fe1 Lu1 118.2(2) .
C3 Fe1 Lu1 128.5(2) .
C2 Fe1 Lu1 91.65(19) .
C5 Fe1 Lu1 77.82(17) .
C6 Fe1 Lu1 68.91(16) .
C1 Fe1 Lu1 60.77(15) .
C62 Fe1 Lu1 59.29(15) .
C13 Fe2 C12 41.0(2) .
C13 Fe2 C14 41.1(2) .
C12 Fe2 C14 69.0(2) .
C13 Fe2 C18 102.9(2) .
C12 Fe2 C18 132.7(2) .
C14 Fe2 C18 104.9(2) .
C13 Fe2 C17 107.7(2) .
C12 Fe2 C17 109.8(2) .
C14 Fe2 C17 135.5(2) .
C18 Fe2 C17 41.3(2) .
C13 Fe2 C16 140.8(2) .
C12 Fe2 C16 116.7(2) .
C14 Fe2 C16 173.2(2) .
C18 Fe2 C16 68.6(2) .
C17 Fe2 C16 40.4(2) .
C13 Fe2 C19 130.7(2) .
C12 Fe2 C19 171.3(2) .
C14 Fe2 C19 105.7(2) .
C18 Fe2 C19 40.7(2) .
C17 Fe2 C19 68.6(2) .
C16 Fe2 C19 68.1(2) .
C13 Fe2 C11 67.7(2) .
C12 Fe2 C11 40.40(19) .
C14 Fe2 C11 67.5(2) .
C18 Fe2 C11 170.6(2) .
C17 Fe2 C11 141.0(2) .
C16 Fe2 C11 119.2(2) .
C19 Fe2 C11 145.1(2) .
C13 Fe2 C15 170.8(2) .
C12 Fe2 C15 147.8(2) .
C14 Fe2 C15 135.9(2) .
C18 Fe2 C15 68.6(2) .
C17 Fe2 C15 68.6(2) .
C16 Fe2 C15 40.75(19) .
C19 Fe2 C15 40.4(2) .
C11 Fe2 C15 120.68(19) .
C13 Fe2 C10 68.0(2) .
C12 Fe2 C10 68.1(2) .
C14 Fe2 C10 40.12(19) .
C18 Fe2 C10 136.9(2) .
C17 Fe2 C10 175.4(2) .
C16 Fe2 C10 144.1(2) .
C19 Fe2 C10 112.7(2) .
C11 Fe2 C10 39.74(19) .
C15 Fe2 C10 115.43(19) .
C13 Fe2 Lu2 125.10(15) .
C12 Fe2 Lu2 102.73(15) .
C14 Fe2 Lu2 96.16(15) .
C18 Fe2 Lu2 124.52(15) .
C17 Fe2 Lu2 125.74(15) .
C16 Fe2 Lu2 86.32(14) .
C19 Fe2 Lu2 84.49(15) .
C11 Fe2 Lu2 63.27(13) .
C15 Fe2 Lu2 60.91(14) .
C10 Fe2 Lu2 58.87(14) .
N6 Si1 C39A 126.1(5) .
N6 Si1 C39 122.6(4) .
C39A Si1 C39 66.0(6) .
N6 Si1 C38 108.7(3) .
C39A Si1 C38 116.3(6) .
C39 Si1 C38 111.3(4) .
N6 Si1 C43 107.5(3) .
C39A Si1 C43 35.4(5) .
C39 Si1 C43 101.4(5) .
C38 Si1 C43 103.4(4) .
N7 Si2 C50 114.6(3) .
N7 Si2 C49 107.1(3) .
C50 Si2 C49 107.7(4) .
N7 Si2 C67 114.5(3) .
C50 Si2 C67 103.6(4) .
C49 Si2 C67 109.0(4) .
N8 Si3 C54 108.4(2) .
N8 Si3 C53 113.2(2) .
C54 Si3 C53 106.5(2) .
N8 Si3 C55 114.5(2) .
C54 Si3 C55 106.5(2) .
C53 Si3 C55 107.1(3) .
N10 Si4 C44 107.8(2) .
N10 Si4 C45 111.8(2) .
C44 Si4 C45 107.8(3) .
N10 Si4 C46 115.0(2) .
C44 Si4 C46 106.2(3) .
C45 Si4 C46 107.9(3) .
C27 N1 C25 107.7(4) .
C27 N1 C26 127.9(4) .
C25 N1 C26 124.4(4) .
C58 N2 C28 113.5(4) .
C58 N2 Lu2 95.0(3) .
C28 N2 Lu2 114.3(3) .
C58 N2 Lu1 90.8(3) .
C28 N2 Lu1 130.6(3) .
Lu2 N2 Lu1 104.97(15) .
C37 N3 C29 106.0(4) .
C37 N3 Lu1 118.7(3) .
C29 N3 Lu1 134.8(4) .
C37 N4 C34 106.9(4) .
C37 N4 C35 127.3(4) .
C34 N4 C35 125.8(4) .
C57 N5 C36 112.9(4) .
C57 N5 Lu2 98.5(3) .
C36 N5 Lu2 126.5(3) .
C57 N5 Lu1 87.3(3) .
C36 N5 Lu1 116.8(3) .
Lu2 N5 Lu1 106.49(16) .
C15 N6 Si1 116.8(3) .
C15 N6 Lu2 100.6(3) .
Si1 N6 Lu2 142.5(2) .
C1 N7 Si2 113.4(4) .
C1 N7 Lu1 98.6(3) .
Si2 N7 Lu1 148.1(3) .
C62 N8 Si3 118.0(3) .
C62 N8 Lu1 95.6(3) .
Si3 N8 Lu1 141.2(2) .
C27 N9 C20 104.9(4) .
C27 N9 Lu2 117.7(3) .
C20 N9 Lu2 137.3(3) .
C10 N10 Si4 120.1(3) .
C10 N10 Lu2 94.6(3) .
Si4 N10 Lu2 138.4(2) .
N7 C1 C5 125.4(5) .
N7 C1 C2 128.1(5) .
C5 C1 C2 106.4(5) .
N7 C1 Fe1 128.8(4) .
C5 C1 Fe1 68.8(4) .
C2 C1 Fe1 68.3(4) .
N7 C1 Lu1 51.3(2) .
C5 C1 Lu1 101.0(3) .
C2 C1 Lu1 124.7(4) .
Fe1 C1 Lu1 78.80(16) .
C3 C2 C1 108.9(5) .
C3 C2 Fe1 69.7(4) .
C1 C2 Fe1 71.1(3) .
C3 C2 H2A 125.5 .
C1 C2 H2A 125.5 .
Fe1 C2 H2A 125.5 .
C2 C3 C4 107.8(6) .
C2 C3 Fe1 69.8(3) .
C4 C3 Fe1 69.4(3) .
C2 C3 H3A 126.1 .
C4 C3 H3A 126.1 .
Fe1 C3 H3A 126.1 .
C5 C4 C3 107.7(6) .
C5 C4 Fe1 70.4(3) .
C3 C4 Fe1 69.6(3) .
C5 C4 H4A 126.2 .
C3 C4 H4A 126.2 .
Fe1 C4 H4A 126.2 .
C4 C5 C1 109.2(5) .
C4 C5 Fe1 69.2(4) .
C1 C5 Fe1 70.8(3) .
C4 C5 H5A 125.4 .
C1 C5 H5A 125.4 .
Fe1 C5 H5A 125.4 .
C62 C6 C7 108.5(5) .
C62 C6 Fe1 71.9(3) .
C7 C6 Fe1 67.9(3) .
C62 C6 H6A 125.7 .
C7 C6 H6A 125.7 .
Fe1 C6 H6A 125.7 .
C8 C7 C6 108.0(5) .
C8 C7 Fe1 68.9(4) .
C6 C7 Fe1 71.3(3) .
C8 C7 H7A 126.0 .
C6 C7 H7A 126.0 .
Fe1 C7 H7A 126.0 .
C61 C8 C7 108.0(5) .
C61 C8 Fe1 69.5(4) .
C7 C8 Fe1 70.2(4) .
C61 C8 H8A 126.0 .
C7 C8 H8A 126.0 .
Fe1 C8 H8A 126.0 .
N10 C10 C14 131.5(5) .
N10 C10 C11 122.7(4) .
C14 C10 C11 105.6(4) .
N10 C10 Fe2 126.4(4) .
C14 C10 Fe2 65.9(3) .
C11 C10 Fe2 68.1(3) .
N10 C10 Lu2 55.1(2) .
C14 C10 Lu2 138.1(4) .
C11 C10 Lu2 81.1(3) .
Fe2 C10 Lu2 79.57(16) .
C12 C11 C10 109.7(5) .
C12 C11 Fe2 67.7(3) .
C10 C11 Fe2 72.2(3) .
C12 C11 Lu2 142.3(4) .
C10 C11 Lu2 69.7(3) .
Fe2 C11 Lu2 76.91(14) .
C12 C11 H11A 125.2 .
C10 C11 H11A 125.2 .
Fe2 C11 H11A 125.2 .
Lu2 C11 H11A 66.5 .
C13 C12 C11 107.3(5) .
C13 C12 Fe2 69.2(3) .
C11 C12 Fe2 71.9(3) .
C13 C12 H12A 126.3 .
C11 C12 H12A 126.3 .
Fe2 C12 H12A 126.3 .
C12 C13 C14 108.2(5) .
C12 C13 Fe2 69.8(3) .
C14 C13 Fe2 69.8(3) .
C12 C13 H13A 125.9 .
C14 C13 H13A 125.9 .
Fe2 C13 H13A 125.9 .
C13 C14 C10 109.0(5) .
C13 C14 Fe2 69.0(3) .
C10 C14 Fe2 73.9(3) .
C13 C14 H14A 125.4 .
C10 C14 H14A 125.4 .
Fe2 C14 H14A 125.4 .
N6 C15 C19 126.6(5) .
N6 C15 C16 127.7(5) .
C19 C15 C16 105.6(4) .
N6 C15 Fe2 128.7(3) .
C19 C15 Fe2 67.9(3) .
C16 C15 Fe2 67.7(3) .
N6 C15 Lu2 50.1(2) .
C19 C15 Lu2 111.4(3) .
C16 C15 Lu2 114.1(3) .
Fe2 C15 Lu2 78.58(15) .
C17 C16 C15 109.5(5) .
C17 C16 Fe2 69.5(3) .
C15 C16 Fe2 71.6(3) .
C17 C16 H16A 125.2 .
C15 C16 H16A 125.2 .
Fe2 C16 H16A 125.2 .
C16 C17 C18 107.6(4) .
C16 C17 Fe2 70.1(3) .
C18 C17 Fe2 69.1(3) .
C16 C17 H17A 126.2 .
C18 C17 H17A 126.2 .
Fe2 C17 H17A 126.2 .
C19 C18 C17 107.7(5) .
C19 C18 Fe2 70.3(3) .
C17 C18 Fe2 69.6(3) .
C19 C18 H18A 126.1 .
C17 C18 H18A 126.1 .
Fe2 C18 H18A 126.1 .
C18 C19 C15 109.5(4) .
C18 C19 Fe2 69.1(3) .
C15 C19 Fe2 71.8(3) .
C18 C19 H19A 125.2 .
C15 C19 H19A 125.2 .
Fe2 C19 H19A 125.2 .
C21 C20 N9 130.6(5) .
C21 C20 C25 120.4(5) .
N9 C20 C25 109.0(4) .
C22 C21 C20 117.0(5) .
C22 C21 H21A 121.5 .
C20 C21 H21A 121.5 .
C21 C22 C23 121.9(5) .
C21 C22 H22A 119.0 .
C23 C22 H22A 119.0 .
C24 C23 C22 121.4(5) .
C24 C23 H23A 119.3 .
C22 C23 H23A 119.3 .
C23 C24 C25 117.4(5) .
C23 C24 H24A 121.3 .
C25 C24 H24A 121.3 .
C24 C25 N1 132.9(5) .
C24 C25 C20 121.8(5) .
N1 C25 C20 105.3(4) .
N1 C26 H26A 109.5 .
N1 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
N1 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
N9 C27 N1 113.0(4) .
N9 C27 C28 120.7(4) .
N1 C27 C28 126.2(4) .
N2 C28 C27 110.0(4) .
N2 C28 H28A 109.7 .
C27 C28 H28A 109.7 .
N2 C28 H28B 109.7 .
C27 C28 H28B 109.7 .
H28A C28 H28B 108.2 .
N3 C29 C30 130.9(5) .
N3 C29 C34 109.1(5) .
C30 C29 C34 119.9(5) .
C31 C30 C29 117.3(6) .
C31 C30 H30A 121.4 .
C29 C30 H30A 121.4 .
C32 C31 C30 122.0(6) .
C32 C31 H31A 119.0 .
C30 C31 H31A 119.0 .
C31 C32 C33 122.1(5) .
C31 C32 H32A 118.9 .
C33 C32 H32A 118.9 .
C32 C33 C34 116.0(6) .
C32 C33 H33A 122.0 .
C34 C33 H33A 122.0 .
C33 C34 N4 131.9(5) .
C33 C34 C29 122.7(5) .
N4 C34 C29 105.4(4) .
N4 C35 H35A 109.5 .
N4 C35 H35B 109.5 .
H35A C35 H35B 109.5 .
N4 C35 H35C 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
N5 C36 C37 109.9(4) .
N5 C36 H36A 109.7 .
C37 C36 H36A 109.7 .
N5 C36 H36B 109.7 .
C37 C36 H36B 109.7 .
H36A C36 H36B 108.2 .
N3 C37 N4 112.5(4) .
N3 C37 C36 122.4(4) .
N4 C37 C36 124.9(5) .
Si1 C38 H38A 109.5 .
Si1 C38 H38B 109.5 .
H38A C38 H38B 109.5 .
Si1 C38 H38C 109.5 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
C40 C39 C42 116.8(12) .
C40 C39 C41 115.8(11) .
C42 C39 C41 104.8(9) .
C40 C39 Si1 100.3(8) .
C42 C39 Si1 109.1(9) .
C41 C39 Si1 109.8(9) .
C40A C39A C41A 111.6(14) .
C40A C39A C42A 110.7(13) .
C41A C39A C42A 103.1(12) .
C40A C39A Si1 111.9(11) .
C41A C39A Si1 115.9(11) .
C42A C39A Si1 102.8(11) .
C39A C40A H40D 109.5 .
C39A C40A H40E 109.5 .
H40D C40A H40E 109.5 .
C39A C40A H40F 109.5 .
H40D C40A H40F 109.5 .
H40E C40A H40F 109.5 .
C39A C41A H41D 109.5 .
C39A C41A H41E 109.5 .
H41D C41A H41E 109.5 .
C39A C41A H41F 109.5 .
H41D C41A H41F 109.5 .
H41E C41A H41F 109.5 .
C43 C42A C39A 39.3(17) .
C43 C42A H42D 109.5 .
C39A C42A H42D 76.9 .
C43 C42A H42E 109.5 .
C39A C42A H42E 143.5 .
H42D C42A H42E 109.5 .
C43 C42A H42F 109.5 .
C39A C42A H42F 101.3 .
H42D C42A H42F 109.5 .
H42E C42A H42F 109.5 .
C42A C43 Si1 159(2) .
C42A C43 H43A 109.5 .
Si1 C43 H43A 64.2 .
C42A C43 H43B 109.5 .
Si1 C43 H43B 58.4 .
H43A C43 H43B 109.5 .
C42A C43 H43C 109.5 .
Si1 C43 H43C 91.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
Si4 C44 H44A 109.5 .
Si4 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
Si4 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
Si4 C45 H45A 109.5 .
Si4 C45 H45B 109.5 .
H45A C45 H45B 109.5 .
Si4 C45 H45C 109.5 .
H45A C45 H45C 109.5 .
H45B C45 H45C 109.5 .
C48 C46 C65 107.9(5) .
C48 C46 C47 108.6(5) .
C65 C46 C47 107.7(5) .
C48 C46 Si4 109.8(4) .
C65 C46 Si4 109.0(4) .
C47 C46 Si4 113.6(4) .
C46 C47 H47A 109.5 .
C46 C47 H47B 109.5 .
H47A C47 H47B 109.5 .
C46 C47 H47C 109.5 .
H47A C47 H47C 109.5 .
H47B C47 H47C 109.5 .
C46 C48 H48A 109.5 .
C46 C48 H48B 109.5 .
H48A C48 H48B 109.5 .
C46 C48 H48C 109.5 .
H48A C48 H48C 109.5 .
H48B C48 H48C 109.5 .
Si2 C49 H49A 109.5 .
Si2 C49 H49B 109.5 .
H49A C49 H49B 109.5 .
Si2 C49 H49C 109.5 .
H49A C49 H49C 109.5 .
H49B C49 H49C 109.5 .
C66 C50 C51 104.7(7) .
C66 C50 C52 110.0(7) .
C51 C50 C52 113.0(8) .
C66 C50 Si2 109.2(7) .
C51 C50 Si2 112.9(6) .
C52 C50 Si2 107.0(5) .
C50 C51 H51A 109.5 .
C50 C51 H51B 109.5 .
H51A C51 H51B 109.5 .
C50 C51 H51C 109.5 .
H51A C51 H51C 109.5 .
H51B C51 H51C 109.5 .
C50 C52 H52A 109.5 .
C50 C52 H52B 109.5 .
H52A C52 H52B 109.5 .
C50 C52 H52C 109.5 .
H52A C52 H52C 109.5 .
H52B C52 H52C 109.5 .
Si3 C53 H53A 109.5 .
Si3 C53 H53B 109.5 .
H53A C53 H53B 109.5 .
Si3 C53 H53C 109.5 .
H53A C53 H53C 109.5 .
H53B C53 H53C 109.5 .
Si3 C54 H54A 109.5 .
Si3 C54 H54B 109.5 .
H54A C54 H54B 109.5 .
Si3 C54 H54C 109.5 .
H54A C54 H54C 109.5 .
H54B C54 H54C 109.5 .
C56 C55 C69 107.8(5) .
C56 C55 C68 107.8(5) .
C69 C55 C68 107.5(5) .
C56 C55 Si3 110.1(4) .
C69 C55 Si3 114.6(4) .
C68 C55 Si3 108.8(4) .
C55 C56 H56A 109.5 .
C55 C56 H56B 109.5 .
H56A C56 H56B 109.5 .
C55 C56 H56C 109.5 .
H56A C56 H56C 109.5 .
H56B C56 H56C 109.5 .
C60 C57 C58 119.7(5) .
C60 C57 N5 126.9(5) .
C58 C57 N5 113.4(5) .
C60 C57 Lu1 129.7(4) .
C58 C57 Lu1 77.5(3) .
N5 C57 Lu1 61.7(3) .
C60 C57 Lu2 143.4(4) .
C58 C57 Lu2 74.7(3) .
N5 C57 Lu2 52.6(2) .
Lu1 C57 Lu2 84.73(15) .
C59 C58 N2 127.0(5) .
C59 C58 C57 119.1(5) .
N2 C58 C57 113.8(4) .
C59 C58 Lu1 136.8(4) .
N2 C58 Lu1 59.3(2) .
C57 C58 Lu1 73.2(3) .
C59 C58 Lu2 137.3(4) .
N2 C58 Lu2 56.1(2) .
C57 C58 Lu2 77.2(3) .
Lu1 C58 Lu2 84.35(14) .
C63 C59 C58 119.6(6) .
C63 C59 H59A 120.2 .
C58 C59 H59A 120.2 .
C57 C60 C64 120.2(6) .
C57 C60 H60A 119.9 .
C64 C60 H60A 119.9 .
C8 C61 C62 109.2(5) .
C8 C61 Fe1 69.5(4) .
C62 C61 Fe1 73.7(3) .
C8 C61 H61A 125.4 .
C62 C61 H61A 125.4 .
Fe1 C61 H61A 125.4 .
N8 C62 C6 124.2(5) .
N8 C62 C61 129.5(5) .
C6 C62 C61 106.2(5) .
N8 C62 Fe1 128.1(4) .
C6 C62 Fe1 68.4(3) .
C61 C62 Fe1 65.7(3) .
N8 C62 Lu1 53.6(2) .
C6 C62 Lu1 89.2(3) .
C61 C62 Lu1 131.8(4) .
Fe1 C62 Lu1 79.27(17) .
C64 C63 C59 121.5(6) .
C64 C63 H63A 119.2 .
C59 C63 H63A 119.2 .
C63 C64 C60 119.6(6) .
C63 C64 H64A 120.2 .
C60 C64 H64A 120.2 .
C46 C65 H65A 109.5 .
C46 C65 H65B 109.5 .
H65A C65 H65B 109.5 .
C46 C65 H65C 109.5 .
H65A C65 H65C 109.5 .
H65B C65 H65C 109.5 .
C50 C66 H66A 109.5 .
C50 C66 H66B 109.5 .
H66A C66 H66B 109.5 .
C50 C66 H66C 109.5 .
H66A C66 H66C 109.5 .
H66B C66 H66C 109.5 .
Si2 C67 H67A 109.5 .
Si2 C67 H67B 109.5 .
H67A C67 H67B 109.5 .
Si2 C67 H67C 109.5 .
H67A C67 H67C 109.5 .
H67B C67 H67C 109.5 .
C55 C68 H68A 109.5 .
C55 C68 H68B 109.5 .
H68A C68 H68B 109.5 .
C55 C68 H68C 109.5 .
H68A C68 H68C 109.5 .
H68B C68 H68C 109.5 .
C55 C69 H69A 109.5 .
C55 C69 H69B 109.5 .
H69A C69 H69B 109.5 .
C55 C69 H69C 109.5 .
H69A C69 H69C 109.5 .
H69B C69 H69C 109.5 .
C2S C1S C2S 111(2) 2_655
C2S C1S H1SA 124.3 2_655
C2S C1S H1SA 124.3 .
C1S C2S C3S 130.0(16) .
C1S C2S H2SA 115.0 .
C3S C2S H2SA 115.0 .
C2S C3S C4S 112.4(15) .
C2S C3S H3SA 123.8 .
C4S C3S H3SA 123.8 .
C3S C4S C3S 124(2) 2_655
C3S C4S H4SA 118.1 2_655
C3S C4S H4SA 118.1 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Lu1 N7 2.211(4) .
Lu1 N8 2.229(4) .
Lu1 N3 2.375(4) .
Lu1 N2 2.430(4) .
Lu1 N5 2.442(4) .
Lu1 C62 2.755(5) .
Lu1 C57 2.770(5) .
Lu1 C1 2.801(5) .
Lu1 C58 2.825(5) .
Lu1 Fe1 3.1487(9) .
Lu1 Lu2 3.8480(5) .
Lu2 N6 2.208(4) .
Lu2 N10 2.271(4) .
Lu2 N9 2.360(4) .
Lu2 N5 2.361(4) .
Lu2 N2 2.421(4) .
Lu2 C10 2.762(5) .
Lu2 C15 2.829(5) .
Lu2 C58 2.905(5) .
Lu2 C11 2.910(5) .
Lu2 C57 2.937(5) .
Lu2 Fe2 3.1731(9) .
Fe1 C8 2.014(7) .
Fe1 C61 2.014(6) .
Fe1 C7 2.031(6) .
Fe1 C4 2.040(6) .
Fe1 C3 2.043(6) .
Fe1 C2 2.045(6) .
Fe1 C5 2.055(6) .
Fe1 C6 2.075(6) .
Fe1 C1 2.082(6) .
Fe1 C62 2.121(5) .
Fe2 C13 2.023(5) .
Fe2 C12 2.032(5) .
Fe2 C14 2.034(5) .
Fe2 C18 2.035(5) .
Fe2 C17 2.042(5) .
Fe2 C16 2.050(5) .
Fe2 C19 2.051(5) .
Fe2 C11 2.086(5) .
Fe2 C15 2.103(5) .
Fe2 C10 2.140(5) .
Si1 N6 1.709(5) .
Si1 C39A 1.728(16) .
Si1 C39 1.816(13) .
Si1 C38 1.852(6) .
Si1 C43 1.994(7) .
Si2 N7 1.711(5) .
Si2 C50 1.886(9) .
Si2 C49 1.894(8) .
Si2 C67 1.941(7) .
Si3 N8 1.723(4) .
Si3 C54 1.872(6) .
Si3 C53 1.878(5) .
Si3 C55 1.911(6) .
Si4 N10 1.723(4) .
Si4 C44 1.879(5) .
Si4 C45 1.887(6) .
Si4 C46 1.917(6) .
N1 C27 1.340(6) .
N1 C25 1.388(6) .
N1 C26 1.452(7) .
N2 C58 1.410(7) .
N2 C28 1.460(6) .
N3 C37 1.321(7) .
N3 C29 1.392(6) .
N4 C37 1.363(6) .
N4 C34 1.397(6) .
N4 C35 1.453(7) .
N5 C57 1.431(6) .
N5 C36 1.467(6) .
N6 C15 1.408(6) .
N7 C1 1.421(8) .
N8 C62 1.415(6) .
N9 C27 1.336(6) .
N9 C20 1.399(6) .
N10 C10 1.400(6) .
C1 C5 1.427(8) .
C1 C2 1.433(8) .
C2 C3 1.414(9) .
C2 H2A 1.0000 .
C3 C4 1.430(9) .
C3 H3A 1.0000 .
C4 C5 1.415(9) .
C4 H4A 1.0000 .
C5 H5A 1.0000 .
C6 C62 1.425(7) .
C6 C7 1.431(8) .
C6 H6A 1.0000 .
C7 C8 1.412(9) .
C7 H7A 1.0000 .
C8 C61 1.409(8) .
C8 H8A 1.0000 .
C10 C14 1.435(7) .
C10 C11 1.438(7) .
C11 C12 1.423(7) .
C11 H11A 1.0000 .
C12 C13 1.419(8) .
C12 H12A 1.0000 .
C13 C14 1.425(7) .
C13 H13A 1.0000 .
C14 H14A 1.0000 .
C15 C19 1.435(7) .
C15 C16 1.447(7) .
C16 C17 1.415(7) .
C16 H16A 1.0000 .
C17 C18 1.437(7) .
C17 H17A 1.0000 .
C18 C19 1.420(7) .
C18 H18A 1.0000 .
C19 H19A 1.0000 .
C20 C21 1.388(7) .
C20 C25 1.409(7) .
C21 C22 1.381(7) .
C21 H21A 0.9500 .
C22 C23 1.403(8) .
C22 H22A 0.9500 .
C23 C24 1.359(8) .
C23 H23A 0.9500 .
C24 C25 1.386(7) .
C24 H24A 0.9500 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.505(7) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.395(8) .
C29 C34 1.405(8) .
C30 C31 1.386(8) .
C30 H30A 0.9500 .
C31 C32 1.384(9) .
C31 H31A 0.9500 .
C32 C33 1.384(8) .
C32 H32A 0.9500 .
C33 C34 1.392(7) .
C33 H33A 0.9500 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C37 1.495(7) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C40 1.377(16) .
C39 C42 1.568(15) .
C39 C41 1.594(15) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C39A C40A 1.50(2) .
C39A C41A 1.56(2) .
C39A C42A 1.569(9) .
C40A H40D 0.9800 .
C40A H40E 0.9800 .
C40A H40F 0.9800 .
C41A H41D 0.9800 .
C41A H41E 0.9800 .
C41A H41F 0.9800 .
C42A C43 0.617(15) .
C42A H42D 0.9800 .
C42A H42E 0.9800 .
C42A H42F 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 C48 1.528(8) .
C46 C65 1.541(8) .
C46 C47 1.543(8) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 C66 1.539(11) .
C50 C51 1.540(12) .
C50 C52 1.561(11) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 C56 1.525(7) .
C55 C69 1.537(8) .
C55 C68 1.540(8) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 C60 1.390(8) .
C57 C58 1.415(8) .
C58 C59 1.407(7) .
C59 C63 1.381(9) .
C59 H59A 0.9500 .
C60 C64 1.401(8) .
C60 H60A 0.9500 .
C61 C62 1.437(8) .
C61 H61A 1.0000 .
C63 C64 1.376(9) .
C63 H63A 0.9500 .
C64 H64A 0.9500 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C1S C2S 1.352(13) 2_655
C1S C2S 1.352(13) .
C1S H1SA 0.9500 .
C2S C3S 1.41(2) .
C2S H2SA 0.9500 .
C3S C4S 1.426(16) .
C3S H3SA 0.9500 .
C4S C3S 1.426(16) 2_655
C4S H4SA 0.9500 .
