#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:24:32 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178606 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/17/4071759.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_4071759
loop_
_publ_author_name
'Lyubov, Dmitrii M.'
'Döring, Christian'
'Fukin, Georgii K.'
'Cherkasov, Anton V.'
'Shavyrin, Andrei S.'
'Kempe, Rhett'
'Trifonov, Alexander A.'
_publ_section_title
;
 Selective Assembly of Trinuclear Rare-Earth Alkyl Hydrido Clusters
 Supported by Amidopyridinate Ligands
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              2905
_journal_paper_doi               10.1021/om800364b
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C50 H87 Lu N2 O Si2'
_chemical_formula_weight         963.37
_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                 105.6250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.236(2)
_cell_length_b                   12.7914(7)
_cell_length_c                   23.7867(14)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     10617.9(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31529
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.938
_exptl_absorpt_correction_T_max  0.8298
_exptl_absorpt_correction_T_min  0.6430
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4064
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.161
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         10443
_refine_ls_number_restraints     130
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0556P)²+11.7887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                8360
_reflns_number_total             10443
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800364b-file005.cif
_cod_data_source_block           luampm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        10617.9(11)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4071759
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 0.146736(3) -0.083959(8) -0.244846(4) 0.02204(3) Uani 1 1 d . . .
Si1 Si 0.25146(2) -0.06522(6) -0.19854(4) 0.0312(2) Uani 1 1 d . . .
O1 O 0.14286(5) -0.13276(15) -0.33892(8) 0.0300(5) Uani 1 1 d . . .
N1 N 0.09199(6) 0.00805(18) -0.28231(10) 0.0279(6) Uani 1 1 d . . .
C1 C 0.06638(8) 0.0487(2) -0.33423(12) 0.0297(7) Uani 1 1 d . . .
Si2 Si 0.11511(2) -0.35367(6) -0.21920(4) 0.0316(2) Uani 1 1 d . . .
N2 N 0.11660(6) 0.01117(17) -0.18397(9) 0.0225(5) Uani 1 1 d . . .
C2 C 0.07029(10) 0.1522(3) -0.35054(13) 0.0428(9) Uani 1 1 d . . .
C3 C 0.04364(10) 0.1916(3) -0.40029(14) 0.0504(9) Uani 1 1 d . . .
H3A H 0.0455 0.2623 -0.4115 0.060 Uiso 1 1 calc R . .
C4 C 0.01470(9) 0.1290(3) -0.43325(14) 0.0510(10) Uani 1 1 d . . .
H4A H -0.0038 0.1575 -0.4658 0.061 Uiso 1 1 calc R . .
C5 C 0.01282(9) 0.0259(3) -0.41899(14) 0.0465(9) Uani 1 1 d . . .
H5A H -0.0061 -0.0176 -0.4434 0.056 Uiso 1 1 calc R . .
C6 C 0.03801(8) -0.0169(3) -0.36949(13) 0.0381(8) Uani 1 1 d . . .
C7 C 0.10330(14) 0.2199(3) -0.31728(16) 0.0694(14) Uani 1 1 d . . .
H7A H 0.1187 0.1787 -0.2833 0.083 Uiso 1 1 calc R . .
C8 C 0.08874(18) 0.3185(4) -0.2937(3) 0.1132(19) Uani 1 1 d U . .
H8A H 0.0724 0.2986 -0.2686 0.170 Uiso 1 1 calc R . .
H8B H 0.0739 0.3607 -0.3264 0.170 Uiso 1 1 calc R . .
H8C H 0.1106 0.3593 -0.2710 0.170 Uiso 1 1 calc R . .
C9 C 0.12939(13) 0.2504(4) -0.3549(2) 0.0844(16) Uani 1 1 d . . .
H9A H 0.1505 0.2936 -0.3320 0.127 Uiso 1 1 calc R . .
H9B H 0.1147 0.2902 -0.3888 0.127 Uiso 1 1 calc R . .
H9C H 0.1398 0.1872 -0.3682 0.127 Uiso 1 1 calc R . .
C10 C 0.03468(9) -0.1312(3) -0.35441(15) 0.0494(10) Uani 1 1 d . . .
H10A H 0.0584 -0.1501 -0.3234 0.059 Uiso 1 1 calc R . .
C11 C 0.00087(12) -0.1471(4) -0.3293(2) 0.0740(13) Uani 1 1 d . . .
H11A H 0.0032 -0.1000 -0.2961 0.111 Uiso 1 1 calc R . .
H11B H 0.0005 -0.2197 -0.3163 0.111 Uiso 1 1 calc R . .
H11C H -0.0229 -0.1321 -0.3594 0.111 Uiso 1 1 calc R . .
C12 C 0.03166(12) -0.2055(3) -0.40548(17) 0.0616(12) Uani 1 1 d . . .
H12A H 0.0538 -0.1955 -0.4213 0.092 Uiso 1 1 calc R . .
H12B H 0.0080 -0.1910 -0.4360 0.092 Uiso 1 1 calc R . .
H12C H 0.0313 -0.2778 -0.3921 0.092 Uiso 1 1 calc R . .
C13 C 0.08668(7) 0.0391(2) -0.23079(11) 0.0248(6) Uani 1 1 d . . .
C14 C 0.05490(8) 0.0940(2) -0.22182(13) 0.0325(7) Uani 1 1 d . . .
H14A H 0.0340 0.1125 -0.2540 0.039 Uiso 1 1 calc R . .
C15 C 0.05465(9) 0.1200(3) -0.16660(13) 0.0391(8) Uani 1 1 d . . .
H15A H 0.0333 0.1564 -0.1600 0.047 Uiso 1 1 calc R . .
C16 C 0.08572(8) 0.0934(2) -0.11906(12) 0.0339(7) Uani 1 1 d . . .
H16A H 0.0857 0.1122 -0.0804 0.041 Uiso 1 1 calc R . .
C17 C 0.11627(8) 0.0395(2) -0.12932(11) 0.0266(6) Uani 1 1 d . . .
C18 C 0.15086(7) 0.0154(2) -0.08015(11) 0.0262(6) Uani 1 1 d . . .
C19 C 0.18185(8) 0.0862(2) -0.06773(12) 0.0290(7) Uani 1 1 d . . .
C20 C 0.21325(8) 0.0657(2) -0.02014(13) 0.0362(8) Uani 1 1 d . . .
H20A H 0.2340 0.1138 -0.0112 0.043 Uiso 1 1 calc R . .
C21 C 0.21521(8) -0.0217(3) 0.01421(13) 0.0363(8) Uani 1 1 d . . .
C22 C 0.18411(8) -0.0912(2) 0.00106(13) 0.0348(8) Uani 1 1 d . . .
H22A H 0.1851 -0.1517 0.0246 0.042 Uiso 1 1 calc R . .
C23 C 0.15175(8) -0.0740(2) -0.04566(12) 0.0290(7) Uani 1 1 d . . .
C24 C 0.18048(8) 0.1876(2) -0.10160(13) 0.0356(8) Uani 1 1 d . . .
H24A H 0.1624 0.1772 -0.1412 0.043 Uiso 1 1 calc R . .
C25 C 0.16461(11) 0.2759(3) -0.07169(15) 0.0513(10) Uani 1 1 d . . .
H25A H 0.1397 0.2551 -0.0665 0.077 Uiso 1 1 calc R . .
H25B H 0.1615 0.3390 -0.0959 0.077 Uiso 1 1 calc R . .
H25C H 0.1824 0.2902 -0.0335 0.077 Uiso 1 1 calc R . .
C26 C 0.21936(9) 0.2204(3) -0.11000(14) 0.0470(9) Uani 1 1 d . . .
H26A H 0.2294 0.1642 -0.1298 0.071 Uiso 1 1 calc R . .
H26B H 0.2374 0.2339 -0.0718 0.071 Uiso 1 1 calc R . .
H26C H 0.2162 0.2840 -0.1338 0.071 Uiso 1 1 calc R . .
C27 C 0.25062(10) -0.0419(3) 0.06514(15) 0.0499(10) Uani 1 1 d . . .
H27A H 0.2661 0.0238 0.0707 0.060 Uiso 1 1 calc R . .
C28 C 0.27462(11) -0.1239(4) 0.05043(17) 0.0676(13) Uani 1 1 d . . .
H28A H 0.2974 -0.1343 0.0833 0.101 Uiso 1 1 calc R . .
H28B H 0.2825 -0.1030 0.0158 0.101 Uiso 1 1 calc R . .
H28C H 0.2600 -0.1892 0.0424 0.101 Uiso 1 1 calc R . .
C29 C 0.24128(11) -0.0629(3) 0.12197(15) 0.0577(11) Uani 1 1 d . . .
H29A H 0.2256 -0.0057 0.1304 0.087 Uiso 1 1 calc R . .
H29B H 0.2651 -0.0680 0.1534 0.087 Uiso 1 1 calc R . .
H29C H 0.2271 -0.1288 0.1191 0.087 Uiso 1 1 calc R . .
C30 C 0.11748(8) -0.1468(2) -0.05546(12) 0.0312(7) Uani 1 1 d . . .
H30A H 0.1019 -0.1383 -0.0969 0.037 Uiso 1 1 calc R . .
C31 C 0.09210(9) -0.1165(3) -0.01594(14) 0.0443(9) Uani 1 1 d . . .
H31A H 0.0848 -0.0428 -0.0221 0.066 Uiso 1 1 calc R . .
H31B H 0.1062 -0.1275 0.0250 0.066 Uiso 1 1 calc R . .
H31C H 0.0690 -0.1600 -0.0254 0.066 Uiso 1 1 calc R . .
C32 C 0.12883(10) -0.2615(2) -0.04625(14) 0.0425(8) Uani 1 1 d . . .
H32A H 0.1450 -0.2805 -0.0717 0.064 Uiso 1 1 calc R . .
H32B H 0.1057 -0.3050 -0.0557 0.064 Uiso 1 1 calc R . .
H32C H 0.1431 -0.2727 -0.0054 0.064 Uiso 1 1 calc R . .
C33 C 0.20535(8) -0.0010(2) -0.23225(13) 0.0308(7) Uani 1 1 d . . .
H33A H 0.2064 0.0227 -0.2714 0.037 Uiso 1 1 calc R . .
H33B H 0.2045 0.0628 -0.2091 0.037 Uiso 1 1 calc R . .
C34 C 0.25930(10) -0.1791(3) -0.24282(17) 0.0575(11) Uani 1 1 d . . .
H34A H 0.2378 -0.2280 -0.2480 0.086 Uiso 1 1 calc R . .
H34B H 0.2832 -0.2144 -0.2227 0.086 Uiso 1 1 calc R . .
H34C H 0.2610 -0.1547 -0.2811 0.086 Uiso 1 1 calc R . .
C35 C 0.29353(9) 0.0246(3) -0.19072(17) 0.0532(10) Uani 1 1 d . . .
H35A H 0.2905 0.0858 -0.1676 0.080 Uiso 1 1 calc R . .
H35B H 0.2949 0.0473 -0.2295 0.080 Uiso 1 1 calc R . .
H35C H 0.3172 -0.0124 -0.1711 0.080 Uiso 1 1 calc R . .
C36 C 0.25299(10) -0.1117(3) -0.12392(15) 0.0485(10) Uani 1 1 d . . .
H36A H 0.2313 -0.1588 -0.1259 0.073 Uiso 1 1 calc R . .
H36B H 0.2514 -0.0517 -0.0991 0.073 Uiso 1 1 calc R . .
H36C H 0.2771 -0.1492 -0.1074 0.073 Uiso 1 1 calc R . .
C37 C 0.15233(7) -0.2520(2) -0.20545(12) 0.0290(7) Uani 1 1 d . . .
H37A H 0.1745 -0.2840 -0.2159 0.035 Uiso 1 1 calc R . .
H37B H 0.1603 -0.2424 -0.1626 0.035 Uiso 1 1 calc R . .
C38 C 0.07063(9) -0.3019(3) -0.20320(15) 0.0441(9) Uani 1 1 d . . .
H38A H 0.0624 -0.2380 -0.2259 0.066 Uiso 1 1 calc R . .
H38B H 0.0759 -0.2861 -0.1615 0.066 Uiso 1 1 calc R . .
H38C H 0.0503 -0.3545 -0.2139 0.066 Uiso 1 1 calc R . .
C39 C 0.12963(10) -0.4759(2) -0.17482(16) 0.0465(9) Uani 1 1 d . . .
H39A H 0.1373 -0.4580 -0.1332 0.070 Uiso 1 1 calc R . .
H39B H 0.1512 -0.5088 -0.1856 0.070 Uiso 1 1 calc R . .
H39C H 0.1079 -0.5245 -0.1825 0.070 Uiso 1 1 calc R . .
C40 C 0.10098(9) -0.3948(2) -0.29789(15) 0.0407(9) Uani 1 1 d . . .
H40A H 0.0930 -0.3333 -0.3227 0.061 Uiso 1 1 calc R . .
H40B H 0.0797 -0.4446 -0.3045 0.061 Uiso 1 1 calc R . .
H40C H 0.1229 -0.4280 -0.3075 0.061 Uiso 1 1 calc R . .
C41 C 0.16380(10) -0.2246(2) -0.35014(14) 0.0428(8) Uani 1 1 d . . .
H41A H 0.1479 -0.2883 -0.3525 0.051 Uiso 1 1 calc R . .
H41B H 0.1877 -0.2340 -0.3186 0.051 Uiso 1 1 calc R . .
C42 C 0.17252(11) -0.2051(3) -0.40636(15) 0.0517(10) Uani 1 1 d . . .
H42A H 0.1730 -0.2712 -0.4278 0.062 Uiso 1 1 calc R . .
H42B H 0.1975 -0.1695 -0.4004 0.062 Uiso 1 1 calc R . .
C43 C 0.13996(10) -0.1353(3) -0.43879(13) 0.0452(9) Uani 1 1 d . . .
H43A H 0.1472 -0.0939 -0.4694 0.054 Uiso 1 1 calc R . .
H43B H 0.1166 -0.1763 -0.4567 0.054 Uiso 1 1 calc R . .
C44 C 0.13456(9) -0.0669(2) -0.39039(12) 0.0344(7) Uani 1 1 d . . .
H44A H 0.1523 -0.0065 -0.3844 0.041 Uiso 1 1 calc R . .
H44B H 0.1079 -0.0404 -0.3995 0.041 Uiso 1 1 calc R . .
C1S C -0.0056(2) 0.4707(10) -0.3517(3) 0.096(3) Uani 0.33 1 d PDU A 1
H1SA H -0.0022 0.4197 -0.3199 0.144 Uiso 0.33 1 calc PR A 1
H1SB H -0.0147 0.5370 -0.3397 0.144 Uiso 0.33 1 calc PR A 1
H1SC H 0.0190 0.4819 -0.3607 0.144 Uiso 0.33 1 calc PR A 1
C2S C -0.0350(4) 0.4292(6) -0.4060(3) 0.222(4) Uani 0.33 1 d PDU A 1
H2SA H -0.0264 0.3612 -0.4179 0.266 Uiso 0.33 1 calc PR A 1
H2SB H -0.0601 0.4189 -0.3977 0.266 Uiso 0.33 1 calc PR A 1
C3S C -0.0385(2) 0.5102(6) -0.4544(3) 0.218(4) Uani 0.33 1 d PDU A 1
H3SA H -0.0487 0.5784 -0.4460 0.262 Uiso 0.33 1 calc PR A 1
H3SB H -0.0147 0.5193 -0.4669 0.262 Uiso 0.33 1 calc PR A 1
C4S C -0.0683(2) 0.4405(6) -0.4951(4) 0.158(4) Uani 0.33 1 d PDU A 1
H4SA H -0.0808 0.3985 -0.4704 0.190 Uiso 0.33 1 calc PR A 1
H4SB H -0.0544 0.3909 -0.5139 0.190 Uiso 0.33 1 calc PR A 1
C5S C -0.10020(12) 0.4898(11) -0.5435(4) 0.105(3) Uani 0.33 1 d PDU A 1
H5SA H -0.1001 0.4552 -0.5806 0.126 Uiso 0.33 1 calc PR A 1
H5SB H -0.0933 0.5640 -0.5469 0.126 Uiso 0.33 1 calc PR A 1
C6S C -0.14138(16) 0.4869(12) -0.5382(5) 0.079(3) Uani 0.33 1 d PDU A 1
H6SA H -0.1575 0.5331 -0.5676 0.118 Uiso 0.33 1 calc PR A 1
H6SB H -0.1418 0.5105 -0.4992 0.118 Uiso 0.33 1 calc PR A 1
H6SC H -0.1512 0.4153 -0.5444 0.118 Uiso 0.33 1 calc PR A 1
C1S' C 0.0016(6) 0.4105(6) -0.2815(3) 0.121(4) Uani 0.33 1 d PDU . 2
H1SD H 0.0191 0.4477 -0.2504 0.182 Uiso 0.33 1 d PR . 2
H1SE H -0.0217 0.3969 -0.2708 0.182 Uiso 0.33 1 d PR . 2
H1SF H 0.0129 0.3455 -0.2882 0.182 Uiso 0.33 1 d PR . 2
C2S' C -0.0079(3) 0.4729(7) -0.3384(3) 0.297(4) Uani 0.33 1 d PDU B 2
H2SC H 0.0159 0.4871 -0.3499 0.356 Uiso 0.33 1 calc PR B 2
H2SD H -0.0194 0.5408 -0.3324 0.356 Uiso 0.33 1 calc PR B 2
C3S' C -0.0359(3) 0.4123(7) -0.3871(2) 0.073(3) Uani 0.33 1 d PDU B 2
H3SC H -0.0339 0.3420 -0.3691 0.088 Uiso 0.33 1 calc PR B 2
H3SD H -0.0606 0.4399 -0.3829 0.088 Uiso 0.33 1 calc PR B 2
C4S' C -0.04772(18) 0.3823(7) -0.4517(2) 0.169(4) Uani 0.33 1 d PDU B 2
H4SC H -0.0547 0.3074 -0.4562 0.203 Uiso 0.33 1 calc PR B 2
H4SD H -0.0263 0.3947 -0.4693 0.203 Uiso 0.33 1 calc PR B 2
C5S' C -0.08216(16) 0.4503(9) -0.4817(4) 0.112(3) Uani 0.33 1 d PDU B 2
H5SC H -0.0684 0.5155 -0.4857 0.134 Uiso 0.33 1 calc PR B 2
H5SD H -0.0924 0.4637 -0.4477 0.134 Uiso 0.33 1 calc PR B 2
C6S' C -0.1189(3) 0.4687(18) -0.5307(5) 0.141(4) Uani 0.33 1 d PDU B 2
H6SD H -0.1280 0.5384 -0.5276 0.211 Uiso 0.33 1 d PR B 2
H6SE H -0.1134 0.4603 -0.5677 0.211 Uiso 0.33 1 d PR B 2
H6SF H -0.1381 0.4192 -0.5275 0.211 Uiso 0.33 1 d PR B 2
C1S" C -0.0197(4) 0.4174(6) -0.3487(5) 0.167(4) Uani 0.33 1 d PDU C 3
H1SG H -0.0010 0.4257 -0.3106 0.251 Uiso 0.33 1 calc PR C 3
H1SH H -0.0156 0.3499 -0.3657 0.251 Uiso 0.33 1 calc PR C 3
H1SI H -0.0457 0.4200 -0.3438 0.251 Uiso 0.33 1 calc PR C 3
C2S" C -0.01459(19) 0.5058(8) -0.3894(3) 0.115(3) Uani 0.33 1 d PDU C 3
H2SE H -0.0176 0.5761 -0.3738 0.139 Uiso 0.33 1 calc PR C 3
H2SF H 0.0099 0.5012 -0.4002 0.139 Uiso 0.33 1 calc PR C 3
C3S" C -0.04914(18) 0.4727(8) -0.4389(2) 0.070(3) Uani 0.33 1 d PDU C 3
H3SE H -0.0618 0.4130 -0.4252 0.083 Uiso 0.33 1 calc PR C 3
H3SF H -0.0677 0.5313 -0.4472 0.083 Uiso 0.33 1 calc PR C 3
C4S" C -0.04046(18) 0.4414(8) -0.4960(2) 0.279(4) Uani 0.33 1 d PDU C 3
H4SE H -0.0419 0.3650 -0.5029 0.335 Uiso 0.33 1 calc PR C 3
H4SF H -0.0157 0.4692 -0.4996 0.335 Uiso 0.33 1 calc PR C 3
C5S" C -0.07508(16) 0.5003(6) -0.5337(5) 0.119(3) Uani 0.33 1 d PDU C 3
H5SE H -0.0779 0.5721 -0.5198 0.143 Uiso 0.33 1 calc PR C 3
H5SF H -0.0765 0.5002 -0.5759 0.143 Uiso 0.33 1 calc PR C 3
C6S" C -0.1015(3) 0.4204(10) -0.5167(8) 0.144(4) Uani 0.33 1 d PDU C 3
H6SG H -0.1251 0.4136 -0.5485 0.216 Uiso 0.33 1 calc PR C 3
H6SH H -0.1079 0.4438 -0.4812 0.216 Uiso 0.33 1 calc PR C 3
H6SI H -0.0886 0.3525 -0.5095 0.216 Uiso 0.33 1 calc PR C 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
N1 Lu1 O1 86.60(7) .
N1 Lu1 C33 119.07(9) .
O1 Lu1 C33 93.66(9) .
N1 Lu1 C37 127.40(9) .
O1 Lu1 C37 96.73(8) .
C33 Lu1 C37 113.10(9) .
N1 Lu1 N2 58.44(7) .
O1 Lu1 N2 145.01(7) .
C33 Lu1 N2 104.04(9) .
C37 Lu1 N2 103.42(9) .
N1 Lu1 C13 28.86(8) .
O1 Lu1 C13 115.35(7) .
C33 Lu1 C13 116.40(9) .
C37 Lu1 C13 117.40(9) .
N2 Lu1 C13 29.67(7) .
C33 Si1 C36 110.43(15) .
C33 Si1 C34 111.18(15) .
C36 Si1 C34 108.64(18) .
C33 Si1 C35 112.80(15) .
C36 Si1 C35 106.66(17) .
C34 Si1 C35 106.91(18) .
C44 O1 C41 108.2(2) .
C44 O1 Lu1 127.65(17) .
C41 O1 Lu1 119.95(16) .
C13 N1 C1 117.4(2) .
C13 N1 Lu1 96.84(15) .
C1 N1 Lu1 145.40(19) .
C2 C1 C6 120.6(3) .
C2 C1 N1 119.6(2) .
C6 C1 N1 119.8(3) .
C37 Si2 C38 110.12(14) .
C37 Si2 C40 111.45(14) .
C38 Si2 C40 106.44(15) .
C37 Si2 C39 114.02(14) .
C38 Si2 C39 107.79(16) .
C40 Si2 C39 106.65(15) .
C17 N2 C13 120.0(2) .
C17 N2 Lu1 148.10(17) .
C13 N2 Lu1 91.78(15) .
C1 C2 C3 118.4(3) .
C1 C2 C7 121.4(3) .
C3 C2 C7 120.1(3) .
C4 C3 C2 120.9(3) .
C5 C4 C3 119.9(3) .
C4 C5 C6 121.5(3) .
C5 C6 C1 118.4(3) .
C5 C6 C10 120.1(3) .
C1 C6 C10 121.5(3) .
C2 C7 C9 111.6(3) .
C2 C7 C8 111.2(4) .
C9 C7 C8 109.6(4) .
C11 C10 C6 110.3(3) .
C11 C10 C12 109.8(3) .
C6 C10 C12 114.0(3) .
N1 C13 N2 112.6(2) .
N1 C13 C14 127.2(2) .
N2 C13 C14 120.2(2) .
N1 C13 Lu1 54.30(13) .
N2 C13 Lu1 58.55(13) .
C14 C13 Lu1 175.1(2) .
C15 C14 C13 119.1(3) .
C14 C15 C16 120.5(3) .
C17 C16 C15 119.0(3) .
N2 C17 C16 121.2(2) .
N2 C17 C18 118.3(2) .
C16 C17 C18 120.4(2) .
C23 C18 C19 120.6(2) .
C23 C18 C17 120.4(2) .
C19 C18 C17 118.9(2) .
C20 C19 C18 118.5(3) .
C20 C19 C24 119.6(3) .
C18 C19 C24 121.8(2) .
C21 C20 C19 122.4(3) .
C20 C21 C22 118.2(3) .
C20 C21 C27 120.4(3) .
C22 C21 C27 121.4(3) .
C23 C22 C21 121.9(3) .
C22 C23 C18 118.4(3) .
C22 C23 C30 120.1(3) .
C18 C23 C30 121.4(2) .
C19 C24 C25 110.3(3) .
C19 C24 C26 113.7(3) .
C25 C24 C26 109.5(3) .
C28 C27 C29 112.3(3) .
C28 C27 C21 110.9(3) .
C29 C27 C21 113.5(3) .
C23 C30 C32 113.0(2) .
C23 C30 C31 110.6(2) .
C32 C30 C31 109.8(3) .
Si1 C33 Lu1 122.96(14) .
Si2 C37 Lu1 126.89(13) .
O1 C41 C42 106.1(3) .
C41 C42 C43 103.5(3) .
C44 C43 C42 101.4(2) .
O1 C44 C43 105.6(2) .
C3S C2S C1S 107.3(6) .
C4S C3S C2S 89.0(5) .
C3S C4S C5S 119.9(7) .
C4S C5S C6S 118.9(8) .
C2S' C1S' C1S' 143.8(13) 2_554
C1S' C2S' C3S' 110.6(7) .
C4S' C3S' C2S' 146.9(8) .
C3S' C4S' C5S' 107.3(7) .
C4S' C5S' C6S' 150.9(12) .
C3S" C2S" C1S" 94.0(7) .
C4S" C3S" C2S" 115.8(6) .
C3S" C4S" C5S" 93.4(7) .
C6S" C5S" C4S" 89.3(7) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Lu1 N1 2.272(2) .
Lu1 O1 2.2907(19) .
Lu1 C33 2.320(3) .
Lu1 C37 2.332(3) .
Lu1 N2 2.371(2) .
Lu1 C13 2.778(3) .
Si1 C33 1.841(3) .
Si1 C36 1.859(4) .
Si1 C34 1.863(4) .
Si1 C35 1.878(3) .
O1 C44 1.450(3) .
O1 C41 1.462(4) .
N1 C13 1.351(4) .
N1 C1 1.428(3) .
C1 C2 1.397(4) .
C1 C6 1.414(4) .
Si2 C37 1.838(3) .
Si2 C38 1.874(3) .
Si2 C40 1.878(3) .
Si2 C39 1.881(3) .
N2 C17 1.353(3) .
N2 C13 1.376(3) .
C2 C3 1.404(4) .
C2 C7 1.516(5) .
C3 C4 1.383(5) .
C4 C5 1.368(6) .
C5 C6 1.393(4) .
C6 C10 1.518(5) .
C7 C9 1.518(7) .
C7 C8 1.531(7) .
C10 C11 1.514(6) .
C10 C12 1.523(5) .
C13 C14 1.414(4) .
C14 C15 1.357(4) .
C15 C16 1.406(4) .
C16 C17 1.381(4) .
C17 C18 1.498(3) .
C18 C23 1.403(4) .
C18 C19 1.411(4) .
C19 C20 1.397(4) .
C19 C24 1.520(4) .
C20 C21 1.375(4) .
C21 C22 1.403(4) .
C21 C27 1.531(4) .
C22 C23 1.399(4) .
C23 C30 1.519(4) .
C24 C25 1.527(5) .
C24 C26 1.534(4) .
C27 C28 1.463(6) .
C27 C29 1.504(5) .
C30 C32 1.523(4) .
C30 C31 1.531(5) .
C41 C42 1.476(5) .
C42 C43 1.514(5) .
C43 C44 1.501(4) .
C1S C2S 1.531(5) .
C2S C3S 1.530(5) .
C3S C4S 1.529(5) .
C4S C5S 1.530(5) .
C5S C6S 1.531(5) .
C1S' C2S' 1.529(5) .
C1S' C1S' 1.53(2) 2_554
C2S' C3S' 1.529(5) .
C3S' C4S' 1.529(5) .
C4S' C5S' 1.531(5) .
C5S' C6S' 1.532(5) .
C1S" C2S" 1.531(5) .
C2S" C3S" 1.529(5) .
C3S" C4S" 1.527(5) .
C4S" C5S" 1.530(5) .
C5S" C6S" 1.529(5) .
