data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?
loop_
_publ_author_name
_publ_author_address
P.Roesky
; Karlsruher Institut f r Technologie (KIT) - Institut f r Anorganische Chemie
Engesserstr. 15, Geb. 30.45
76131 Karlsruhe
Bundesrepublik Deutschland
;
J.Jenter
; Karlsruher Institut f r Technologie (KIT) - Institut f r Anorganische Chemie
Engesserstr. 15, Geb. 30.45
76131 Karlsruhe
Bundesrepublik Deutschland
;
P.Benndorf ''
L.Zielke ''

_publ_contact_author_name        'Roesky, Peter'
_publ_contact_author_email       roesky@chemie.uni-karlsruhe.de

_publ_section_title              
;
Chiral Lutetium Benzamidinate Complexes
;
_publ_contact_author             
;
Prof. Dr. Peter W. Roesky
Karlsruher Institut f r Technologie (KIT) - Institut f r Anorganische Chemie
Lehrstuhl f r Anorganische Funktionsmaterialien
Engesserstr. 15, Geb. 30.45
76131 Karlsruhe
Bundesrepublik Deutschland
;
_publ_contact_author_fax         '+49 721 6084854'

_publ_contact_author_phone       '+49 721 6086117'
_publ_contact_letter             
;
;
_publ_requested_coeditor_name    ?

# Attachment '- deposit.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 800664'
#TrackingRef '- deposit.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C92 H92 Cl2 Lu2 N8'
_chemical_formula_sum            'C92 H92 Cl2 Lu2 N8'
_chemical_formula_weight         1730.58
_chemical_absolute_configuration rmad

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I 2 3'
_symmetry_space_group_name_Hall  'I 2 2 3'
_symmetry_Int_Tables_number      197

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'z+1/2, x+1/2, y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-y+1/2, z+1/2, -x+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   24.629(3)
_cell_length_b                   24.629(3)
_cell_length_c                   24.629(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     14939(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5256
_exptl_absorpt_coefficient_mu    2.066
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6360
_exptl_absorpt_correction_T_max  0.6806
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'area detector'
_diffrn_measurement_details      
; 56 frames, detector distance = 110 mm
;
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_voltage           50
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17604
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         27.88
_reflns_number_total             5951
_reflns_number_gt                5133
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond 2.1e/3'
_computing_publication_material  'X-STEP32, Microsoft Word'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(13)
_refine_ls_number_reflns         5951
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0988
_refine_ls_wR_factor_gt          0.0955
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.000
_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
C1 C 0.13978(17) 0.40361(16) 0.5040(3) 0.0369(10) Uani 1 1 d . . .
C2 C 0.17271(19) 0.35271(18) 0.51019(18) 0.0354(12) Uani 1 1 d . . .
C3 C 0.1541(2) 0.3100(2) 0.5418(2) 0.0466(12) Uani 1 1 d . . .
H3 H 0.1201 0.3126 0.5599 0.056 Uiso 1 1 calc R . .
C4 C 0.1855(3) 0.2630(2) 0.5470(3) 0.0553(14) Uani 1 1 d . . .
H4 H 0.1731 0.2341 0.5694 0.066 Uiso 1 1 calc R . .
C5 C 0.2334(3) 0.2583(3) 0.5204(3) 0.0624(18) Uani 1 1 d . . .
H5 H 0.2543 0.2260 0.5239 0.075 Uiso 1 1 calc R . .
C6 C 0.2520(3) 0.3006(3) 0.4881(3) 0.066(2) Uani 1 1 d . . .
H6 H 0.2856 0.2973 0.4695 0.080 Uiso 1 1 calc R . .
C7 C 0.2218(2) 0.3474(2) 0.4828(2) 0.0535(14) Uani 1 1 d . . .
H7 H 0.2345 0.3761 0.4604 0.064 Uiso 1 1 calc R . .
C16 C 0.1816(2) 0.4374(2) 0.5885(2) 0.0388(10) Uani 1 1 d . . .
H16 H 0.2129 0.4145 0.5764 0.047 Uiso 1 1 calc R . .
C17 C 0.2033(2) 0.4934(3) 0.6035(2) 0.0554(15) Uani 1 1 d . . .
H17A H 0.2202 0.5101 0.5715 0.083 Uiso 1 1 calc R . .
H17B H 0.2303 0.4899 0.6325 0.083 Uiso 1 1 calc R . .
H17C H 0.1732 0.5164 0.6160 0.083 Uiso 1 1 calc R . .
C18 C 0.1551(2) 0.4097(2) 0.6375(2) 0.0441(12) Uani 1 1 d . . .
C23 C 0.1885(4) 0.3790(3) 0.6716(3) 0.075(2) Uani 1 1 d . . .
H23 H 0.2262 0.3759 0.6640 0.090 Uiso 1 1 calc R . .
C22 C 0.1662(4) 0.3530(4) 0.7170(3) 0.090(3) Uani 1 1 d . . .
H22 H 0.1889 0.3324 0.7405 0.108 Uiso 1 1 calc R . .
C21 C 0.1121(4) 0.3571(3) 0.7275(3) 0.082(3) Uani 1 1 d . . .
H21 H 0.0974 0.3393 0.7584 0.098 Uiso 1 1 calc R . .
C20 C 0.0780(3) 0.3871(3) 0.6936(3) 0.073(2) Uani 1 1 d . . .
H20 H 0.0402 0.3899 0.7007 0.088 Uiso 1 1 calc R . .
C19 C 0.1017(3) 0.4127(3) 0.6490(3) 0.064(2) Uani 1 1 d . . .
H19 H 0.0790 0.4334 0.6256 0.077 Uiso 1 1 calc R . .
C8 C 0.0958(2) 0.37227(19) 0.4225(2) 0.0400(11) Uani 1 1 d . . .
H8 H 0.1202 0.3409 0.4306 0.048 Uiso 1 1 calc R . .
C9 C 0.0365(3) 0.3515(2) 0.4253(2) 0.0535(14) Uani 1 1 d . . .
H9A H 0.0299 0.3353 0.4610 0.080 Uiso 1 1 calc R . .
H9B H 0.0307 0.3241 0.3970 0.080 Uiso 1 1 calc R . .
H9C H 0.0115 0.3819 0.4196 0.080 Uiso 1 1 calc R . .
C10 C 0.1110(2) 0.3938(2) 0.3662(2) 0.0375(11) Uani 1 1 d . . .
C15 C 0.1590(3) 0.3771(2) 0.3419(2) 0.0485(13) Uani 1 1 d . . .
H15 H 0.1823 0.3527 0.3606 0.058 Uiso 1 1 calc R . .
C14 C 0.1737(3) 0.3955(3) 0.2906(3) 0.0611(16) Uani 1 1 d . . .
H14 H 0.2063 0.3832 0.2740 0.073 Uiso 1 1 calc R . .
C13 C 0.1403(3) 0.4318(3) 0.2638(3) 0.0628(17) Uani 1 1 d . . .
H13 H 0.1501 0.4447 0.2289 0.075 Uiso 1 1 calc R . .
C12 C 0.0932(3) 0.4493(3) 0.2873(2) 0.0615(16) Uani 1 1 d . . .
H12 H 0.0708 0.4750 0.2693 0.074 Uiso 1 1 calc R . .
C11 C 0.0781(3) 0.4291(3) 0.3381(2) 0.0526(14) Uani 1 1 d . . .
H11 H 0.0445 0.4400 0.3535 0.063 Uiso 1 1 calc R . .
N2 N 0.14343(17) 0.44321(16) 0.54213(16) 0.0368(8) Uani 1 1 d . . .
N1 N 0.10519(16) 0.41396(15) 0.46474(15) 0.0343(8) Uani 1 1 d . . .
Cl Cl 0.0000 0.5000 0.43322(5) 0.0400(3) Uani 1 2 d S . .
Lu Lu 0.085155(8) 0.5000 0.5000 0.03051(8) Uani 1 2 d S . .

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
C1 0.043(2) 0.0293(17) 0.038(3) 0.004(3) 0.012(3) -0.0010(14)
C2 0.042(2) 0.0326(19) 0.031(4) -0.0007(16) 0.0011(17) 0.0021(16)
C3 0.058(3) 0.035(3) 0.047(3) 0.003(2) 0.006(2) 0.007(2)
C4 0.072(4) 0.033(3) 0.061(4) 0.007(2) -0.005(3) 0.008(3)
C5 0.069(4) 0.041(3) 0.077(4) -0.011(3) -0.013(3) 0.023(3)
C6 0.048(3) 0.077(4) 0.074(6) -0.009(3) 0.009(3) 0.023(3)
C7 0.051(3) 0.051(3) 0.059(4) 0.002(2) 0.012(2) 0.007(2)
C16 0.042(3) 0.034(2) 0.040(3) 0.0006(19) -0.012(2) 0.0069(19)
C17 0.054(3) 0.051(4) 0.060(3) 0.007(3) -0.019(2) -0.004(3)
C18 0.065(4) 0.037(3) 0.030(2) -0.002(2) -0.011(2) 0.000(2)
C23 0.080(5) 0.090(6) 0.056(4) 0.018(4) -0.028(4) -0.002(4)
C22 0.107(7) 0.112(7) 0.051(4) 0.028(4) -0.025(4) -0.009(6)
C21 0.138(8) 0.073(5) 0.036(3) 0.002(3) 0.005(4) -0.031(5)
C20 0.086(5) 0.071(5) 0.062(4) 0.009(3) 0.022(4) 0.002(4)
C19 0.069(5) 0.073(5) 0.051(4) 0.009(4) 0.015(3) 0.023(4)
C8 0.053(3) 0.029(2) 0.038(3) -0.0081(18) 0.001(2) 0.001(2)
C9 0.064(4) 0.047(3) 0.050(3) -0.008(2) 0.007(3) -0.020(3)
C10 0.046(3) 0.033(3) 0.033(3) -0.007(2) -0.002(2) -0.003(2)
C15 0.056(3) 0.050(3) 0.039(3) -0.006(2) 0.008(2) -0.005(3)
C14 0.067(4) 0.060(4) 0.056(4) -0.013(3) 0.022(3) -0.011(3)
C13 0.083(5) 0.064(4) 0.041(3) -0.003(3) 0.010(3) -0.016(3)
C12 0.084(5) 0.063(4) 0.037(3) 0.007(3) -0.002(3) 0.003(3)
C11 0.065(4) 0.061(4) 0.032(3) -0.005(2) 0.004(3) 0.006(3)
N2 0.045(2) 0.0328(19) 0.0321(19) -0.0016(15) -0.0036(17) 0.0034(17)
N1 0.045(2) 0.0281(18) 0.0299(18) -0.0030(14) -0.0043(16) 0.0058(16)
Cl 0.0385(6) 0.0486(7) 0.0330(6) 0.000 0.000 0.0028(16)
Lu 0.03552(12) 0.02560(11) 0.03043(11) 0.0007(2) 0.000 0.000

_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
C1 N1 1.314(8) . ?
C1 N2 1.357(8) . ?
C1 C2 1.501(6) . ?
C1 Lu 2.731(4) . ?
C2 C3 1.388(7) . ?
C2 C7 1.390(7) . ?
C3 C4 1.397(7) . ?
C4 C5 1.355(10) . ?
C5 C6 1.390(10) . ?
C6 C7 1.377(8) . ?
C16 N2 1.487(6) . ?
C16 C17 1.526(9) . ?
C16 C18 1.532(7) . ?
C18 C19 1.349(10) . ?
C18 C23 1.395(8) . ?
C23 C22 1.401(11) . ?
C22 C21 1.362(13) . ?
C21 C20 1.395(12) . ?
C20 C19 1.395(9) . ?
C8 N1 1.480(5) . ?
C8 C10 1.530(7) . ?
C8 C9 1.548(8) . ?
C10 C11 1.376(8) . ?
C10 C15 1.389(8) . ?
C15 C14 1.390(8) . ?
C14 C13 1.382(10) . ?
C13 C12 1.365(10) . ?
C12 C11 1.395(8) . ?
N2 Lu 2.257(4) . ?
N1 Lu 2.343(4) . ?
Cl Lu 2.6652(8) . ?
Cl Lu 2.6653(8) 10_565 ?
Lu N2 2.257(4) 11_566 ?
Lu N1 2.343(4) 11_566 ?
Lu Cl 2.6652(8) 11_566 ?
Lu C1 2.731(4) 11_566 ?

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
N1 C1 N2 114.4(4) . . ?
N1 C1 C2 126.0(5) . . ?
N2 C1 C2 119.6(6) . . ?
N1 C1 Lu 59.0(2) . . ?
N2 C1 Lu 55.4(2) . . ?
C2 C1 Lu 175.0(5) . . ?
C3 C2 C7 119.2(5) . . ?
C3 C2 C1 120.8(4) . . ?
C7 C2 C1 119.9(5) . . ?
C2 C3 C4 119.8(5) . . ?
C5 C4 C3 120.6(6) . . ?
C4 C5 C6 119.9(5) . . ?
C7 C6 C5 120.3(6) . . ?
C6 C7 C2 120.1(6) . . ?
N2 C16 C17 108.6(4) . . ?
N2 C16 C18 112.3(4) . . ?
C17 C16 C18 111.2(4) . . ?
C19 C18 C23 118.6(6) . . ?
C19 C18 C16 123.8(5) . . ?
C23 C18 C16 117.6(6) . . ?
C18 C23 C22 119.8(8) . . ?
C21 C22 C23 120.0(8) . . ?
C22 C21 C20 121.0(7) . . ?
C21 C20 C19 117.3(8) . . ?
C18 C19 C20 123.2(7) . . ?
N1 C8 C10 111.0(4) . . ?
N1 C8 C9 110.2(4) . . ?
C10 C8 C9 112.7(4) . . ?
C11 C10 C15 118.1(5) . . ?
C11 C10 C8 122.1(5) . . ?
C15 C10 C8 119.8(5) . . ?
C10 C15 C14 121.1(6) . . ?
C13 C14 C15 119.3(6) . . ?
C12 C13 C14 120.5(6) . . ?
C13 C12 C11 119.6(7) . . ?
C10 C11 C12 121.3(6) . . ?
C1 N2 C16 120.3(4) . . ?
C1 N2 Lu 94.9(3) . . ?
C16 N2 Lu 144.7(3) . . ?
C1 N1 C8 119.0(4) . . ?
C1 N1 Lu 92.3(3) . . ?
C8 N1 Lu 148.8(3) . . ?
Lu Cl Lu 103.79(4) . 10_565 ?
N2 Lu N2 101.0(2) . 11_566 ?
N2 Lu N1 58.39(13) . . ?
N2 Lu N1 104.84(14) 11_566 . ?
N2 Lu N1 104.84(14) . 11_566 ?
N2 Lu N1 58.39(13) 11_566 11_566 ?
N1 Lu N1 155.7(2) . 11_566 ?
N2 Lu Cl 141.65(10) . . ?
N2 Lu Cl 102.51(11) 11_566 . ?
N1 Lu Cl 86.39(9) . . ?
N1 Lu Cl 113.23(10) 11_566 . ?
N2 Lu Cl 102.51(11) . 11_566 ?
N2 Lu Cl 141.65(10) 11_566 11_566 ?
N1 Lu Cl 113.24(10) . 11_566 ?
N1 Lu Cl 86.39(9) 11_566 11_566 ?
Cl Lu Cl 76.21(4) . 11_566 ?
N2 Lu C1 29.68(19) . . ?
N2 Lu C1 104.01(14) 11_566 . ?
N1 Lu C1 28.74(18) . . ?
N1 Lu C1 132.01(17) 11_566 . ?
Cl Lu C1 114.21(14) . . ?
Cl Lu C1 111.43(13) 11_566 . ?
N2 Lu C1 104.01(14) . 11_566 ?
N2 Lu C1 29.68(19) 11_566 11_566 ?
N1 Lu C1 132.01(17) . 11_566 ?
N1 Lu C1 28.74(18) 11_566 11_566 ?
Cl Lu C1 111.43(12) . 11_566 ?
Cl Lu C1 114.21(14) 11_566 11_566 ?
C1 Lu C1 120.96(17) . 11_566 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -93.8(7) . . . . ?
N2 C1 C2 C3 84.3(6) . . . . ?
Lu C1 C2 C3 95(5) . . . . ?
N1 C1 C2 C7 84.4(6) . . . . ?
N2 C1 C2 C7 -97.6(7) . . . . ?
Lu C1 C2 C7 -86(5) . . . . ?
C7 C2 C3 C4 1.9(8) . . . . ?
C1 C2 C3 C4 -179.9(6) . . . . ?
C2 C3 C4 C5 -1.5(9) . . . . ?
C3 C4 C5 C6 0.7(10) . . . . ?
C4 C5 C6 C7 -0.2(10) . . . . ?
C5 C6 C7 C2 0.5(10) . . . . ?
C3 C2 C7 C6 -1.4(9) . . . . ?
C1 C2 C7 C6 -179.6(6) . . . . ?
N2 C16 C18 C19 -29.0(8) . . . . ?
C17 C16 C18 C19 92.9(7) . . . . ?
N2 C16 C18 C23 150.1(6) . . . . ?
C17 C16 C18 C23 -88.0(7) . . . . ?
C19 C18 C23 C22 -0.9(12) . . . . ?
C16 C18 C23 C22 179.9(7) . . . . ?
C18 C23 C22 C21 0.7(14) . . . . ?
C23 C22 C21 C20 0.0(14) . . . . ?
C22 C21 C20 C19 -0.4(12) . . . . ?
C23 C18 C19 C20 0.5(12) . . . . ?
C16 C18 C19 C20 179.6(6) . . . . ?
C21 C20 C19 C18 0.2(12) . . . . ?
N1 C8 C10 C11 -76.6(7) . . . . ?
C9 C8 C10 C11 47.6(7) . . . . ?
N1 C8 C10 C15 104.1(5) . . . . ?
C9 C8 C10 C15 -131.8(5) . . . . ?
C11 C10 C15 C14 0.0(9) . . . . ?
C8 C10 C15 C14 179.3(5) . . . . ?
C10 C15 C14 C13 1.3(10) . . . . ?
C15 C14 C13 C12 -0.4(10) . . . . ?
C14 C13 C12 C11 -1.7(10) . . . . ?
C15 C10 C11 C12 -2.1(9) . . . . ?
C8 C10 C11 C12 178.5(5) . . . . ?
C13 C12 C11 C10 3.0(10) . . . . ?
N1 C1 N2 C16 -179.1(4) . . . . ?
C2 C1 N2 C16 2.7(7) . . . . ?
Lu C1 N2 C16 -176.1(5) . . . . ?
N1 C1 N2 Lu -2.9(5) . . . . ?
C2 C1 N2 Lu 178.8(4) . . . . ?
C17 C16 N2 C1 146.2(5) . . . . ?
C18 C16 N2 C1 -90.4(6) . . . . ?
C17 C16 N2 Lu -27.2(8) . . . . ?
C18 C16 N2 Lu 96.2(6) . . . . ?
N2 C1 N1 C8 -176.8(4) . . . . ?
C2 C1 N1 C8 1.3(8) . . . . ?
Lu C1 N1 C8 -179.6(5) . . . . ?
N2 C1 N1 Lu 2.8(5) . . . . ?
C2 C1 N1 Lu -179.1(5) . . . . ?
C10 C8 N1 C1 -119.5(5) . . . . ?
C9 C8 N1 C1 115.0(5) . . . . ?
C10 C8 N1 Lu 61.3(8) . . . . ?
C9 C8 N1 Lu -64.3(7) . . . . ?
C1 N2 Lu N2 -99.0(3) . . . 11_566 ?
C16 N2 Lu N2 75.2(5) . . . 11_566 ?
C1 N2 Lu N1 1.8(3) . . . . ?
C16 N2 Lu N1 176.0(6) . . . . ?
C1 N2 Lu N1 -159.0(3) . . . 11_566 ?
C16 N2 Lu N1 15.3(6) . . . 11_566 ?
C1 N2 Lu Cl 28.0(4) . . . . ?
C16 N2 Lu Cl -157.8(5) . . . . ?
C1 N2 Lu Cl 111.5(3) . . . 11_566 ?
C16 N2 Lu Cl -74.3(6) . . . 11_566 ?
C16 N2 Lu C1 174.2(7) . . . . ?
C1 N2 Lu C1 -129.3(3) . . . 11_566 ?
C16 N2 Lu C1 45.0(6) . . . 11_566 ?
C1 N1 Lu N2 -1.8(3) . . . . ?
C8 N1 Lu N2 177.5(7) . . . . ?
C1 N1 Lu N2 92.2(3) . . . 11_566 ?
C8 N1 Lu N2 -88.5(6) . . . 11_566 ?
C1 N1 Lu N1 49.1(3) . . . 11_566 ?
C8 N1 Lu N1 -131.6(6) . . . 11_566 ?
C1 N1 Lu Cl -165.8(3) . . . . ?
C8 N1 Lu Cl 13.5(6) . . . . ?
C1 N1 Lu Cl -92.5(3) . . . 11_566 ?
C8 N1 Lu Cl 86.8(6) . . . 11_566 ?
C8 N1 Lu C1 179.3(8) . . . . ?
C1 N1 Lu C1 78.3(5) . . . 11_566 ?
C8 N1 Lu C1 -102.3(6) . . . 11_566 ?
Lu Cl Lu N2 92.83(17) 10_565 . . . ?
Lu Cl Lu N2 -140.59(10) 10_565 . . 11_566 ?
Lu Cl Lu N1 115.00(10) 10_565 . . . ?
Lu Cl Lu N1 -79.86(10) 10_565 . . 11_566 ?
Lu Cl Lu Cl 0.0 10_565 . . 11_566 ?
Lu Cl Lu C1 107.59(15) 10_565 . . . ?
Lu Cl Lu C1 -110.93(16) 10_565 . . 11_566 ?
N1 C1 Lu N2 176.9(5) . . . . ?
C2 C1 Lu N2 -12(5) . . . . ?
N1 C1 Lu N2 -95.4(3) . . . 11_566 ?
N2 C1 Lu N2 87.7(4) . . . 11_566 ?
C2 C1 Lu N2 76(5) . . . 11_566 ?
N2 C1 Lu N1 -176.9(5) . . . . ?
C2 C1 Lu N1 171(5) . . . . ?
N1 C1 Lu N1 -155.3(2) . . . 11_566 ?
N2 C1 Lu N1 27.9(4) . . . 11_566 ?
C2 C1 Lu N1 16(5) . . . 11_566 ?
N1 C1 Lu Cl 15.5(3) . . . . ?
N2 C1 Lu Cl -161.4(3) . . . . ?
C2 C1 Lu Cl -173(5) . . . . ?
N1 C1 Lu Cl 99.5(3) . . . 11_566 ?
N2 C1 Lu Cl -77.4(3) . . . 11_566 ?
C2 C1 Lu Cl -89(5) . . . 11_566 ?
N1 C1 Lu C1 -121.9(4) . . . 11_566 ?
N2 C1 Lu C1 61.2(3) . . . 11_566 ?
C2 C1 Lu C1 49(5) . . . 11_566 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.117

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 800665'
#TrackingRef '- deposit.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H64 Lu N5 Si2'
_chemical_formula_sum            'C52 H64 Lu N5 Si2'
_chemical_formula_weight         990.23
_chemical_absolute_configuration rmad

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'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   10.221(2)
_cell_length_b                   10.667(2)
_cell_length_c                   45.586(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4970.2(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    206(2)
_cell_measurement_reflns_used    11480
_cell_measurement_theta_min      1.96
_cell_measurement_theta_max      29.26

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2040
_exptl_absorpt_coefficient_mu    2.073
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      206(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean 6.67
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21615
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_sigmaI/netI    0.1949
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         29.18
_reflns_number_total             10972
_reflns_number_gt                5205
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_publication_material  'X-STEP32, Microsoft Word'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.018(10)
_refine_ls_number_reflns         10972
_refine_ls_number_parameters     545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.0746
_refine_ls_wR_factor_gt          0.0632
_refine_ls_goodness_of_fit_ref   0.710
_refine_ls_restrained_S_all      0.710
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu Lu 0.66180(4) 0.35086(3) 0.135843(8) 0.04274(8) Uani 1 1 d . . .
Si1 Si 0.4209(3) 0.2454(2) 0.17872(6) 0.0650(8) Uani 1 1 d . . .
Si2 Si 0.6661(4) 0.0957(2) 0.18298(7) 0.0789(9) Uani 1 1 d . . .
N1 N 0.5679(6) 0.4576(6) 0.09725(15) 0.0506(19) Uani 1 1 d . B .
N2 N 0.6255(6) 0.2564(6) 0.09222(16) 0.053(2) Uani 1 1 d . . .
N3 N 0.7406(6) 0.5156(5) 0.16325(14) 0.0451(17) Uani 1 1 d . . .
N4 N 0.8787(5) 0.4064(5) 0.13346(17) 0.0500(16) Uani 1 1 d . . .
N5 N 0.5851(6) 0.2204(6) 0.16904(15) 0.0521(19) Uani 1 1 d . . .
C1 C 0.5692(6) 0.3579(10) 0.07951(16) 0.0471(19) Uani 1 1 d . . .
C2 C 0.5130(8) 0.3620(10) 0.04924(18) 0.054(2) Uani 1 1 d . . .
C3 C 0.5941(9) 0.3710(11) 0.0261(2) 0.077(3) Uani 1 1 d . . .
H3 H 0.6849 0.3750 0.0291 0.093 Uiso 1 1 calc R . .
C4 C 0.5440(10) 0.3744(11) -0.0026(2) 0.085(3) Uani 1 1 d . . .
H4 H 0.6013 0.3858 -0.0185 0.103 Uiso 1 1 calc R . .
C5 C 0.4132(11) 0.3613(12) -0.0076(2) 0.085(3) Uani 1 1 d . . .
H5 H 0.3793 0.3591 -0.0268 0.103 Uiso 1 1 calc R . .
C6 C 0.3351(11) 0.3517(10) 0.0157(2) 0.085(3) Uani 1 1 d . . .
H6 H 0.2442 0.3478 0.0126 0.102 Uiso 1 1 calc R . .
C7 C 0.3810(8) 0.3473(11) 0.0438(2) 0.063(2) Uani 1 1 d . . .
H7 H 0.3227 0.3344 0.0595 0.076 Uiso 1 1 calc R . .
C8 C 0.5226(10) 0.5805(8) 0.0853(2) 0.065(3) Uani 1 1 d . . .
H8 H 0.4517 0.5677 0.0708 0.078 Uiso 1 1 calc R A 1
C9 C 0.4746(8) 0.6627(9) 0.1109(2) 0.073(3) Uani 1 1 d . B .
H9A H 0.4023 0.6213 0.1207 0.109 Uiso 1 1 calc R . .
H9B H 0.4455 0.7431 0.1033 0.109 Uiso 1 1 calc R . .
H9C H 0.5455 0.6756 0.1247 0.109 Uiso 1 1 calc R . .
C10A C 0.652(3) 0.656(2) 0.0694(4) 0.045(4) Uiso 0.50 1 d P B 1
C10B C 0.595(2) 0.636(2) 0.0674(4) 0.045(5) Uiso 0.50 1 d P B 2
C11A C 0.7628(17) 0.6772(17) 0.0819(4) 0.036(5) Uiso 0.50 1 d P B 1
H11A H 0.7764 0.6384 0.1001 0.043 Uiso 0.50 1 calc PR B 1
C11B C 0.709(3) 0.673(3) 0.0776(7) 0.084(11) Uiso 0.50 1 d P B 2
H11B H 0.7334 0.6611 0.0972 0.101 Uiso 0.50 1 calc PR B 2
C12A C 0.8586(16) 0.7462(13) 0.0720(4) 0.041(4) Uiso 0.50 1 d P B 1
H12A H 0.9310 0.7656 0.0838 0.050 Uiso 0.50 1 calc PR B 1
C12B C 0.798(3) 0.737(2) 0.0558(7) 0.104(9) Uiso 0.50 1 d P B 2
H12B H 0.8846 0.7516 0.0621 0.125 Uiso 0.50 1 calc PR B 2
C13A C 0.850(2) 0.7902(16) 0.0433(5) 0.058(5) Uiso 0.50 1 d P B 1
H13A H 0.9184 0.8364 0.0347 0.069 Uiso 0.50 1 calc PR B 1
C13B C 0.772(3) 0.773(2) 0.0314(6) 0.070(9) Uiso 0.50 1 d P B 2
H13B H 0.8255 0.8253 0.0202 0.084 Uiso 0.50 1 calc PR B 2
C14A C 0.727(3) 0.761(2) 0.0265(5) 0.055(7) Uiso 0.50 1 d P B 1
H14A H 0.7159 0.7820 0.0066 0.066 Uiso 0.50 1 calc PR B 1
C14B C 0.646(3) 0.724(2) 0.0215(6) 0.096(8) Uiso 0.50 1 d P B 2
H14B H 0.6230 0.7377 0.0018 0.115 Uiso 0.50 1 calc PR B 2
C15A C 0.6351(19) 0.7028(16) 0.0419(5) 0.061(5) Uiso 0.50 1 d P B 1
H15A H 0.5523 0.6931 0.0332 0.073 Uiso 0.50 1 calc PR B 1
C15B C 0.561(2) 0.660(3) 0.0385(5) 0.097(7) Uiso 0.50 1 d P B 2
H15B H 0.4802 0.6323 0.0309 0.116 Uiso 0.50 1 calc PR B 2
C16 C 0.6240(7) 0.1380(8) 0.07391(18) 0.052(2) Uani 1 1 d . . .
H16 H 0.6546 0.1581 0.0539 0.063 Uiso 1 1 calc R . .
C17 C 0.7225(9) 0.0505(9) 0.0884(2) 0.078(3) Uani 1 1 d . . .
H17A H 0.8092 0.0870 0.0872 0.116 Uiso 1 1 calc R . .
H17B H 0.7219 -0.0298 0.0785 0.116 Uiso 1 1 calc R . .
H17C H 0.6989 0.0387 0.1089 0.116 Uiso 1 1 calc R . .
C18 C 0.4897(10) 0.0744(7) 0.0720(2) 0.054(2) Uani 1 1 d . . .
C19 C 0.4124(11) 0.0665(9) 0.0951(2) 0.073(3) Uani 1 1 d . . .
H19 H 0.4378 0.1018 0.1131 0.088 Uiso 1 1 calc R . .
C20 C 0.2932(12) 0.0053(9) 0.0924(3) 0.096(4) Uani 1 1 d . . .
H20 H 0.2360 0.0024 0.1086 0.115 Uiso 1 1 calc R . .
C21 C 0.2567(11) -0.0527(10) 0.0658(3) 0.095(4) Uani 1 1 d . . .
H21 H 0.1758 -0.0937 0.0639 0.114 Uiso 1 1 calc R . .
C22 C 0.3417(16) -0.0470(11) 0.0434(3) 0.104(4) Uani 1 1 d . . .
H22 H 0.3229 -0.0874 0.0256 0.125 Uiso 1 1 calc R . .
C23 C 0.4571(11) 0.0187(9) 0.0468(2) 0.084(3) Uani 1 1 d . . .
H23 H 0.5148 0.0244 0.0308 0.101 Uiso 1 1 calc R . .
C24 C 0.8644(8) 0.4996(7) 0.15219(16) 0.041(2) Uani 1 1 d . . .
C25 C 0.9742(9) 0.5851(9) 0.1617(2) 0.052(2) Uani 1 1 d . . .
C26 C 1.0661(9) 0.5479(11) 0.1817(2) 0.069(3) Uani 1 1 d . . .
H26 H 1.0591 0.4683 0.1904 0.082 Uiso 1 1 calc R . .
C27 C 1.1711(13) 0.6266(13) 0.1894(2) 0.094(4) Uani 1 1 d . . .
H27 H 1.2338 0.6003 0.2031 0.112 Uiso 1 1 calc R . .
C28 C 1.1805(14) 0.7399(15) 0.1767(4) 0.120(6) Uani 1 1 d . . .
H28 H 1.2524 0.7915 0.1811 0.144 Uiso 1 1 calc R . .
C29 C 1.0877(13) 0.7811(12) 0.1577(3) 0.107(4) Uani 1 1 d . . .
H29 H 1.0937 0.8628 0.1501 0.129 Uiso 1 1 calc R . .
C30 C 0.9830(11) 0.7042(10) 0.1493(2) 0.081(3) Uani 1 1 d . . .
H30 H 0.9206 0.7322 0.1356 0.098 Uiso 1 1 calc R . .
C31 C 0.7223(8) 0.6021(8) 0.18740(18) 0.047(2) Uani 1 1 d . . .
H31 H 0.7588 0.6844 0.1816 0.057 Uiso 1 1 calc R . .
C32 C 0.5760(8) 0.6188(9) 0.1934(2) 0.052(3) Uani 1 1 d . . .
H32A H 0.5328 0.6469 0.1756 0.078 Uiso 1 1 calc R . .
H32B H 0.5638 0.6805 0.2087 0.078 Uiso 1 1 calc R . .
H32C H 0.5388 0.5394 0.1995 0.078 Uiso 1 1 calc R . .
C33 C 0.7888(7) 0.5614(8) 0.21553(17) 0.043(2) Uani 1 1 d . . .
C34 C 0.7852(8) 0.4360(9) 0.2246(2) 0.065(3) Uani 1 1 d . . .
H34 H 0.7398 0.3773 0.2131 0.077 Uiso 1 1 calc R . .
C35 C 0.8451(10) 0.3968(8) 0.24941(19) 0.077(3) Uani 1 1 d . . .
H35 H 0.8400 0.3125 0.2553 0.092 Uiso 1 1 calc R . .
C36 C 0.9146(10) 0.4838(12) 0.2661(2) 0.085(3) Uani 1 1 d . . .
H36 H 0.9574 0.4572 0.2833 0.102 Uiso 1 1 calc R . .
C37 C 0.9213(10) 0.6054(11) 0.2581(3) 0.083(3) Uani 1 1 d . . .
H37 H 0.9692 0.6628 0.2695 0.099 Uiso 1 1 calc R . .
C38 C 0.8579(8) 0.6443(9) 0.23332(19) 0.062(2) Uani 1 1 d . . .
H38 H 0.8610 0.7295 0.2281 0.075 Uiso 1 1 calc R . .
C39 C 1.0090(9) 0.3889(7) 0.1194(2) 0.053(2) Uani 1 1 d . . .
H39 H 1.0758 0.4277 0.1323 0.063 Uiso 1 1 calc R . .
C40 C 1.0401(10) 0.2519(9) 0.1167(2) 0.095(4) Uani 1 1 d . . .
H40A H 0.9727 0.2110 0.1051 0.142 Uiso 1 1 calc R . .
H40B H 1.0436 0.2144 0.1360 0.142 Uiso 1 1 calc R . .
H40C H 1.1241 0.2419 0.1070 0.142 Uiso 1 1 calc R . .
C41 C 1.0201(8) 0.4480(8) 0.0893(2) 0.055(2) Uani 1 1 d . . .
C42 C 1.1161(8) 0.5379(9) 0.0841(3) 0.067(3) Uani 1 1 d . . .
H42 H 1.1693 0.5658 0.0996 0.081 Uiso 1 1 calc R . .
C43 C 1.1336(10) 0.5871(10) 0.0557(3) 0.089(4) Uani 1 1 d . . .
H43 H 1.1981 0.6478 0.0520 0.107 Uiso 1 1 calc R . .
C44 C 1.0552(11) 0.5446(11) 0.0340(2) 0.088(3) Uani 1 1 d . . .
H44 H 1.0652 0.5775 0.0150 0.106 Uiso 1 1 calc R . .
C45 C 0.9625(10) 0.4557(10) 0.0388(2) 0.081(3) Uani 1 1 d . . .
H45 H 0.9118 0.4259 0.0231 0.098 Uiso 1 1 calc R . .
C46 C 0.9423(8) 0.4089(8) 0.0668(2) 0.066(3) Uani 1 1 d . . .
H46 H 0.8752 0.3504 0.0702 0.079 Uiso 1 1 calc R . .
C47 C 0.3571(10) 0.3674(9) 0.15244(17) 0.082(3) Uani 1 1 d . . .
H47A H 0.4262 0.4266 0.1479 0.124 Uiso 1 1 calc R . .
H47B H 0.2842 0.4114 0.1614 0.124 Uiso 1 1 calc R . .
H47C H 0.3281 0.3269 0.1345 0.124 Uiso 1 1 calc R . .
C48 C 0.3135(9) 0.1060(8) 0.1757(2) 0.091(3) Uani 1 1 d . . .
H48A H 0.3089 0.0795 0.1553 0.137 Uiso 1 1 calc R . .
H48B H 0.2264 0.1271 0.1826 0.137 Uiso 1 1 calc R . .
H48C H 0.3488 0.0385 0.1875 0.137 Uiso 1 1 calc R . .
C49 C 0.3987(9) 0.3062(9) 0.2169(2) 0.084(3) Uani 1 1 d . . .
H49A H 0.4034 0.2370 0.2307 0.125 Uiso 1 1 calc R . .
H49B H 0.3141 0.3467 0.2185 0.125 Uiso 1 1 calc R . .
H49C H 0.4672 0.3662 0.2213 0.125 Uiso 1 1 calc R . .
C50 C 0.8365(12) 0.1113(9) 0.1730(2) 0.114(4) Uani 1 1 d . . .
H50A H 0.8456 0.1022 0.1519 0.170 Uiso 1 1 calc R . .
H50B H 0.8872 0.0468 0.1828 0.170 Uiso 1 1 calc R . .
H50C H 0.8681 0.1932 0.1789 0.170 Uiso 1 1 calc R . .
C51 C 0.6122(13) -0.0600(9) 0.1682(3) 0.137(6) Uani 1 1 d . . .
H51A H 0.5442 -0.0943 0.1806 0.205 Uiso 1 1 calc R . .
H51B H 0.6862 -0.1170 0.1677 0.205 Uiso 1 1 calc R . .
H51C H 0.5784 -0.0493 0.1484 0.205 Uiso 1 1 calc R . .
C52 C 0.6574(14) 0.0810(10) 0.2239(2) 0.120(4) Uani 1 1 d . . .
H52A H 0.6961 0.1547 0.2329 0.180 Uiso 1 1 calc R . .
H52B H 0.7050 0.0069 0.2300 0.180 Uiso 1 1 calc R . .
H52C H 0.5667 0.0739 0.2299 0.180 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
Lu 0.05029(14) 0.03688(12) 0.04104(16) -0.0025(2) -0.0026(2) 0.0010(2)
Si1 0.0736(18) 0.0656(18) 0.056(2) -0.0033(14) 0.0053(14) -0.0138(15)
Si2 0.098(2) 0.0587(16) 0.080(2) 0.0223(14) -0.004(2) 0.003(2)
N1 0.066(5) 0.047(4) 0.039(5) -0.011(4) -0.007(4) 0.005(4)
N2 0.054(5) 0.036(4) 0.068(5) 0.008(4) 0.003(4) 0.006(4)
N3 0.053(4) 0.037(4) 0.045(5) -0.014(3) -0.001(3) 0.007(3)
N4 0.054(4) 0.046(3) 0.049(4) -0.009(4) 0.013(4) 0.001(3)
N5 0.065(5) 0.041(4) 0.050(5) -0.005(3) -0.004(4) -0.002(4)
C1 0.042(4) 0.061(5) 0.039(5) -0.018(6) 0.001(3) 0.003(5)
C2 0.060(5) 0.060(5) 0.040(5) -0.014(6) 0.001(4) 0.003(6)
C3 0.070(5) 0.113(9) 0.049(7) -0.004(7) -0.016(5) 0.018(7)
C4 0.082(7) 0.108(9) 0.066(8) -0.013(7) 0.008(6) 0.002(7)
C5 0.096(8) 0.087(7) 0.074(8) -0.024(8) -0.024(6) 0.004(8)
C6 0.076(6) 0.081(6) 0.099(8) -0.020(8) -0.039(7) 0.031(9)
C7 0.061(6) 0.073(6) 0.057(6) -0.007(7) -0.009(4) 0.000(7)
C8 0.075(7) 0.045(6) 0.076(9) -0.023(5) -0.027(6) 0.024(6)
C9 0.076(6) 0.053(6) 0.090(7) -0.023(6) 0.003(5) 0.013(6)
C16 0.059(6) 0.037(4) 0.061(5) -0.016(5) 0.003(4) 0.001(5)
C17 0.082(7) 0.072(7) 0.079(8) -0.024(6) -0.015(6) 0.037(6)
C18 0.076(6) 0.035(5) 0.052(7) -0.013(4) -0.010(6) 0.003(5)
C19 0.091(8) 0.062(7) 0.066(8) -0.015(6) 0.005(6) -0.019(6)
C20 0.113(10) 0.052(6) 0.123(11) -0.003(7) 0.027(8) 0.007(7)
C21 0.087(8) 0.061(7) 0.138(13) -0.030(8) -0.016(8) -0.006(6)
C22 0.111(9) 0.112(9) 0.088(10) -0.058(7) -0.016(9) -0.001(11)
C23 0.103(9) 0.073(7) 0.076(9) -0.016(6) -0.008(7) -0.018(7)
C24 0.053(6) 0.038(4) 0.031(4) -0.004(3) -0.003(4) -0.001(4)
C25 0.059(6) 0.052(6) 0.046(7) -0.019(5) 0.010(5) -0.004(5)
C26 0.042(6) 0.094(8) 0.070(8) -0.018(6) 0.003(5) 0.013(6)
C27 0.049(7) 0.129(11) 0.103(9) -0.044(8) 0.008(7) 0.007(10)
C28 0.053(9) 0.141(13) 0.165(15) -0.071(11) 0.051(9) -0.028(10)
C29 0.095(10) 0.083(8) 0.144(13) -0.033(8) 0.037(8) -0.030(9)
C30 0.082(7) 0.076(7) 0.086(9) -0.016(6) 0.016(6) -0.024(6)
C31 0.054(5) 0.051(6) 0.037(6) -0.006(4) 0.006(4) 0.000(4)
C32 0.061(6) 0.041(6) 0.055(7) -0.016(4) 0.001(5) -0.003(5)
C33 0.047(5) 0.055(5) 0.027(5) -0.011(4) 0.004(4) -0.008(4)
C34 0.071(6) 0.065(6) 0.058(7) -0.008(5) -0.004(5) -0.004(5)
C35 0.093(6) 0.083(7) 0.055(6) 0.008(5) -0.016(7) -0.002(8)
C36 0.088(7) 0.127(10) 0.041(7) -0.001(7) -0.024(5) 0.013(8)
C37 0.074(7) 0.084(9) 0.090(10) -0.017(7) -0.004(6) -0.009(6)
C38 0.057(5) 0.059(4) 0.071(6) -0.010(6) 0.009(5) -0.003(7)
C39 0.063(6) 0.040(5) 0.055(6) -0.001(4) 0.003(5) 0.014(4)
C40 0.075(7) 0.093(8) 0.116(10) -0.024(7) 0.006(6) 0.035(7)
C41 0.050(5) 0.062(6) 0.053(7) -0.018(5) 0.003(5) 0.001(5)
C42 0.041(6) 0.075(7) 0.086(9) -0.045(6) 0.003(5) 0.000(5)
C43 0.079(8) 0.093(7) 0.094(10) -0.015(7) 0.043(7) -0.025(6)
C44 0.109(9) 0.098(8) 0.057(8) -0.018(6) 0.013(7) -0.011(8)
C45 0.084(8) 0.081(7) 0.079(10) -0.030(6) 0.014(6) -0.034(7)
C46 0.065(6) 0.071(6) 0.063(8) -0.019(5) 0.012(6) -0.014(5)
C47 0.086(7) 0.083(7) 0.078(6) -0.007(5) 0.005(6) 0.018(8)
C48 0.083(7) 0.103(8) 0.088(7) -0.014(5) 0.021(6) -0.045(7)
C49 0.100(8) 0.082(8) 0.068(8) -0.010(5) 0.009(5) -0.011(6)
C50 0.102(7) 0.112(9) 0.127(9) 0.026(7) -0.031(9) 0.026(10)
C51 0.204(16) 0.050(6) 0.156(13) 0.011(7) -0.025(10) 0.012(8)
C52 0.142(9) 0.127(9) 0.091(8) 0.057(6) -0.029(9) 0.009(11)

_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
Lu N5 2.200(7) . ?
Lu N2 2.260(7) . ?
Lu N4 2.297(5) . ?
Lu N3 2.301(6) . ?
Lu N1 2.305(7) . ?
Lu C24 2.714(7) . ?
Lu C1 2.738(7) . ?
Lu Si1 3.339(3) . ?
Si1 N5 1.756(7) . ?
Si1 C48 1.853(9) . ?
Si1 C49 1.871(9) . ?
Si1 C47 1.885(9) . ?
Si2 N5 1.691(7) . ?
Si2 C50 1.808(12) . ?
Si2 C52 1.873(9) . ?
Si2 C51 1.876(10) . ?
N1 C1 1.336(10) . ?
N1 C8 1.492(11) . ?
N2 C1 1.357(10) . ?
N2 C16 1.514(10) . ?
N3 C24 1.373(9) . ?
N3 C31 1.449(10) . ?
N4 C24 1.319(8) . ?
N4 C39 1.490(10) . ?
C1 C2 1.495(10) . ?
C2 C3 1.346(11) . ?
C2 C7 1.381(10) . ?
C3 C4 1.404(11) . ?
C4 C5 1.364(11) . ?
C5 C6 1.332(12) . ?
C6 C7 1.367(10) . ?
C8 C10B 1.25(2) . ?
C8 C9 1.538(11) . ?
C8 C10A 1.71(3) . ?
C10A C11A 1.29(4) . ?
C10A C15A 1.36(3) . ?
C10B C11B 1.32(3) . ?
C10B C15B 1.39(3) . ?
C11A C12A 1.30(2) . ?
C11B C12B 1.51(4) . ?
C12A C13A 1.39(3) . ?
C12B C13B 1.20(3) . ?
C13A C14A 1.51(3) . ?
C13B C14B 1.46(3) . ?
C14A C15A 1.33(3) . ?
C14B C15B 1.35(3) . ?
C16 C17 1.524(10) . ?
C16 C18 1.534(11) . ?
C18 C19 1.321(12) . ?
C18 C23 1.332(12) . ?
C19 C20 1.388(13) . ?
C20 C21 1.411(14) . ?
C21 C22 1.342(15) . ?
C22 C23 1.381(15) . ?
C24 C25 1.509(11) . ?
C25 C26 1.367(12) . ?
C25 C30 1.393(12) . ?
C26 C27 1.407(14) . ?
C27 C28 1.342(16) . ?
C28 C29 1.357(17) . ?
C29 C30 1.403(14) . ?
C31 C33 1.515(10) . ?
C31 C32 1.530(9) . ?
C33 C38 1.391(10) . ?
C33 C34 1.400(11) . ?
C34 C35 1.353(10) . ?
C35 C36 1.395(13) . ?
C36 C37 1.349(13) . ?
C37 C38 1.369(12) . ?
C39 C40 1.501(11) . ?
C39 C41 1.515(11) . ?
C41 C46 1.365(11) . ?
C41 C42 1.391(12) . ?
C42 C43 1.408(13) . ?
C43 C44 1.353(13) . ?
C44 C45 1.358(13) . ?
C45 C46 1.385(12) . ?

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
N5 Lu N2 105.4(2) . . ?
N5 Lu N4 122.6(2) . . ?
N2 Lu N4 103.4(2) . . ?
N5 Lu N3 103.5(2) . . ?
N2 Lu N3 151.1(2) . . ?
N4 Lu N3 59.4(2) . . ?
N5 Lu N1 133.6(2) . . ?
N2 Lu N1 58.7(2) . . ?
N4 Lu N1 103.8(2) . . ?
N3 Lu N1 100.5(2) . . ?
N5 Lu C24 116.9(2) . . ?
N2 Lu C24 128.9(2) . . ?
N4 Lu C24 29.0(2) . . ?
N3 Lu C24 30.4(2) . . ?
N1 Lu C24 103.8(2) . . ?
N5 Lu C1 122.6(3) . . ?
N2 Lu C1 29.6(2) . . ?
N4 Lu C1 106.4(2) . . ?
N3 Lu C1 127.5(3) . . ?
N1 Lu C1 29.1(2) . . ?
C24 Lu C1 120.4(2) . . ?
N5 Lu Si1 28.54(18) . . ?
N2 Lu Si1 104.11(17) . . ?
N4 Lu Si1 145.7(2) . . ?
N3 Lu Si1 101.39(17) . . ?
N1 Lu Si1 107.82(18) . . ?
C24 Lu Si1 126.81(17) . . ?
C1 Lu Si1 107.66(15) . . ?
N5 Si1 C48 115.2(4) . . ?
N5 Si1 C49 113.7(4) . . ?
C48 Si1 C49 106.0(4) . . ?
N5 Si1 C47 106.0(4) . . ?
C48 Si1 C47 107.5(5) . . ?
C49 Si1 C47 108.0(4) . . ?
N5 Si1 Lu 36.8(2) . . ?
C48 Si1 Lu 131.6(3) . . ?
C49 Si1 Lu 121.1(3) . . ?
C47 Si1 Lu 69.5(3) . . ?
N5 Si2 C50 107.7(4) . . ?
N5 Si2 C52 114.6(5) . . ?
C50 Si2 C52 107.7(6) . . ?
N5 Si2 C51 114.7(5) . . ?
C50 Si2 C51 105.9(6) . . ?
C52 Si2 C51 105.7(5) . . ?
C1 N1 C8 118.8(7) . . ?
C1 N1 Lu 93.7(5) . . ?
C8 N1 Lu 147.3(5) . . ?
C1 N2 C16 115.2(7) . . ?
C1 N2 Lu 95.1(5) . . ?
C16 N2 Lu 149.2(5) . . ?
C24 N3 C31 118.5(6) . . ?
C24 N3 Lu 91.6(4) . . ?
C31 N3 Lu 148.6(5) . . ?
C24 N4 C39 118.1(6) . . ?
C24 N4 Lu 93.3(4) . . ?
C39 N4 Lu 148.3(5) . . ?
Si2 N5 Si1 119.5(5) . . ?
Si2 N5 Lu 125.6(4) . . ?
Si1 N5 Lu 114.7(3) . . ?
N1 C1 N2 112.4(7) . . ?
N1 C1 C2 122.1(9) . . ?
N2 C1 C2 125.5(8) . . ?
N1 C1 Lu 57.2(4) . . ?
N2 C1 Lu 55.3(4) . . ?
C2 C1 Lu 177.6(5) . . ?
C3 C2 C7 118.0(8) . . ?
C3 C2 C1 119.4(7) . . ?
C7 C2 C1 122.5(7) . . ?
C2 C3 C4 120.5(8) . . ?
C5 C4 C3 120.7(9) . . ?
C6 C5 C4 117.5(10) . . ?
C5 C6 C7 123.1(10) . . ?
C6 C7 C2 119.9(9) . . ?
C10B C8 N1 118.1(12) . . ?
C10B C8 C9 114.5(13) . . ?
N1 C8 C9 108.9(8) . . ?
C10B C8 C10A 16.9(11) . . ?
N1 C8 C10A 109.3(9) . . ?
C9 C8 C10A 107.3(9) . . ?
C11A C10A C15A 117(2) . . ?
C11A C10A C8 125.2(16) . . ?
C15A C10A C8 118(2) . . ?
C8 C10B C11B 115.8(19) . . ?
C8 C10B C15B 124(2) . . ?
C11B C10B C15B 120(2) . . ?
C10A C11A C12A 127.3(17) . . ?
C10B C11B C12B 116(3) . . ?
C11A C12A C13A 117.9(17) . . ?
C13B C12B C11B 128(3) . . ?
C12A C13A C14A 117.4(18) . . ?
C12B C13B C14B 112(3) . . ?
C15A C14A C13A 115(2) . . ?
C15B C14B C13B 125(3) . . ?
C14A C15A C10A 125(2) . . ?
C14B C15B C10B 118(2) . . ?
N2 C16 C17 105.3(6) . . ?
N2 C16 C18 114.2(6) . . ?
C17 C16 C18 110.2(7) . . ?
C19 C18 C23 120.6(10) . . ?
C19 C18 C16 121.1(9) . . ?
C23 C18 C16 118.1(10) . . ?
C18 C19 C20 118.9(10) . . ?
C19 C20 C21 121.0(11) . . ?
C22 C21 C20 117.5(11) . . ?
C21 C22 C23 119.4(10) . . ?
C18 C23 C22 122.4(11) . . ?
N4 C24 N3 115.6(6) . . ?
N4 C24 C25 124.0(7) . . ?
N3 C24 C25 120.3(6) . . ?
N4 C24 Lu 57.7(4) . . ?
N3 C24 Lu 58.0(4) . . ?
C25 C24 Lu 178.3(6) . . ?
C26 C25 C30 119.4(10) . . ?
C26 C25 C24 121.7(9) . . ?
C30 C25 C24 118.8(10) . . ?
C25 C26 C27 121.1(11) . . ?
C28 C27 C26 119.0(14) . . ?
C27 C28 C29 121.0(14) . . ?
C28 C29 C30 121.3(13) . . ?
C25 C30 C29 118.1(12) . . ?
N3 C31 C33 113.8(7) . . ?
N3 C31 C32 109.5(7) . . ?
C33 C31 C32 108.8(8) . . ?
C38 C33 C34 116.6(8) . . ?
C38 C33 C31 122.6(8) . . ?
C34 C33 C31 120.7(7) . . ?
C35 C34 C33 122.0(8) . . ?
C34 C35 C36 118.8(9) . . ?
C37 C36 C35 121.2(10) . . ?
C36 C37 C38 119.4(10) . . ?
C37 C38 C33 122.0(9) . . ?
N4 C39 C40 110.3(7) . . ?
N4 C39 C41 113.8(7) . . ?
C40 C39 C41 108.2(8) . . ?
C46 C41 C42 119.6(9) . . ?
C46 C41 C39 120.8(9) . . ?
C42 C41 C39 119.5(9) . . ?
C41 C42 C43 120.1(9) . . ?
C44 C43 C42 118.3(10) . . ?
C43 C44 C45 121.9(11) . . ?
C44 C45 C46 120.3(10) . . ?
C41 C46 C45 119.7(9) . . ?

_diffrn_measured_fraction_theta_max 0.901
_diffrn_reflns_theta_full        29.18
_diffrn_measured_fraction_theta_full 0.901
_refine_diff_density_max         1.571
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.078
_publ_section_abstract           
;
;
_publ_section_experimental       
;
;
_publ_section_comment            
;
;
_publ_section_references         
;
;
_publ_section_figure_captions    
;
;

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