#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:05:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179230 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/50/4315090.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_4315090
loop_
_publ_author_name
'Alexandra G. Trambitas'
'Tarun K. Panda'
'Jelena Jenter'
'Peter W. Roesky'
'Constantin Daniliuc'
'Cristian G. Hrib'
'Peter G. Jones'
'Matthias Tamm'
_publ_contact_author
;
        Peter G. Jones
        Institut für Anorganische und Analytische Chemie
        Technische Universität Braunschweig
        Postfach 3329
        38023 Braunschweig
        Germany
;
_publ_contact_author_email       p.jones@tu-bs.de
_publ_contact_author_fax         '049 531 391-5387'
_publ_contact_author_phone       '049 531 391-5382'
_publ_section_title
;
 Rare-Earth Metal Alkyl, Amido, and Cyclopentadienyl Complexes Supported
 by Imidazolin-2-iminato Ligands: Synthesis, Structural Characterization,
 and Catalytic Application
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2435
_journal_page_last               2446
_journal_paper_doi               10.1021/ic9024052
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C49 H66 Lu N3 O2'
_chemical_formula_weight         904.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.715(3)
_cell_angle_beta                 91.844(3)
_cell_angle_gamma                118.797(3)
_cell_formula_units_Z            2
_cell_length_a                   12.1831(14)
_cell_length_b                   12.1890(14)
_cell_length_c                   18.066(2)
_cell_measurement_reflns_used    6938
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     2220.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'ω- and φ-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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41580
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.19
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.263
_exptl_absorpt_correction_T_max  0.6861
_exptl_absorpt_correction_T_min  0.5434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.417
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    'methyls rigid and others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         10961
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0203P)²+1.4395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0524
_reflns_number_gt                9714
_reflns_number_total             10961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9024052_si_002_07.cif
_cod_data_source_block           tarun64
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2220.6(4)
_cod_database_code               4315090
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.418037(9) 0.495305(8) 0.223290(5) 0.01822(3) Uani 1 1 d . . .
N1 N 0.31878(17) 0.58385(17) 0.27590(11) 0.0198(4) Uani 1 1 d . . .
N2 N 0.27603(16) 0.76361(16) 0.30719(10) 0.0177(3) Uani 1 1 d . . .
N3 N 0.16021(16) 0.59680(16) 0.34878(10) 0.0171(3) Uani 1 1 d . . .
C1 C 0.25954(19) 0.64036(19) 0.30688(12) 0.0165(4) Uani 1 1 d . . .
C2 C 0.1909(2) 0.7897(2) 0.34736(13) 0.0211(4) Uani 1 1 d . . .
H2 H 0.1847 0.8667 0.3555 0.025 Uiso 1 1 calc R . .
C3 C 0.1195(2) 0.6881(2) 0.37252(13) 0.0214(4) Uani 1 1 d . . .
H3 H 0.0533 0.6796 0.4012 0.026 Uiso 1 1 calc R . .
C4 C 0.35804(19) 0.84561(19) 0.26584(12) 0.0179(4) Uani 1 1 d . . .
C5 C 0.4639(2) 0.9694(2) 0.30816(13) 0.0198(4) Uani 1 1 d . . .
C6 C 0.5371(2) 1.0512(2) 0.26633(14) 0.0251(5) Uani 1 1 d . . .
H6 H 0.6084 1.1362 0.2939 0.030 Uiso 1 1 calc R . .
C7 C 0.5075(2) 1.0108(2) 0.18601(14) 0.0306(5) Uani 1 1 d . . .
H7 H 0.5585 1.0674 0.1584 0.037 Uiso 1 1 calc R . .
C8 C 0.4031(2) 0.8875(2) 0.14534(14) 0.0301(5) Uani 1 1 d . . .
H8 H 0.3841 0.8601 0.0897 0.036 Uiso 1 1 calc R . .
C9 C 0.3258(2) 0.8032(2) 0.18355(13) 0.0235(5) Uani 1 1 d . . .
C10 C 0.2053(2) 0.6729(2) 0.13801(14) 0.0301(5) Uani 1 1 d . . .
H10 H 0.1891 0.6093 0.1672 0.036 Uiso 1 1 calc R . .
C11 C 0.2178(3) 0.6108(3) 0.05534(15) 0.0447(7) Uani 1 1 d . . .
H11A H 0.1432 0.5218 0.0318 0.054 Uiso 1 1 calc R . .
H11B H 0.2953 0.6052 0.0580 0.054 Uiso 1 1 calc R . .
H11C H 0.2230 0.6658 0.0233 0.054 Uiso 1 1 calc R . .
C12 C 0.0907(3) 0.6932(3) 0.13509(19) 0.0458(7) Uani 1 1 d . . .
H12A H 0.0828 0.7307 0.1886 0.055 Uiso 1 1 calc R . .
H12B H 0.0127 0.6077 0.1090 0.055 Uiso 1 1 calc R . .
H12C H 0.1031 0.7539 0.1058 0.055 Uiso 1 1 calc R . .
C13 C 0.4999(2) 1.0170(2) 0.39695(13) 0.0220(4) Uani 1 1 d . . .
H13 H 0.4485 0.9399 0.4153 0.026 Uiso 1 1 calc R . .
C14 C 0.4678(2) 1.1242(2) 0.43423(15) 0.0326(5) Uani 1 1 d . . .
H14A H 0.5151 1.2000 0.4159 0.039 Uiso 1 1 calc R . .
H14B H 0.4917 1.1530 0.4914 0.039 Uiso 1 1 calc R . .
H14C H 0.3760 1.0882 0.4193 0.039 Uiso 1 1 calc R . .
C15 C 0.6413(2) 1.0679(2) 0.42405(14) 0.0293(5) Uani 1 1 d . . .
H15A H 0.6604 0.9984 0.3996 0.035 Uiso 1 1 calc R . .
H15B H 0.6602 1.0919 0.4812 0.035 Uiso 1 1 calc R . .
H15C H 0.6937 1.1460 0.4087 0.035 Uiso 1 1 calc R . .
C16 C 0.0874(2) 0.46344(19) 0.35035(13) 0.0195(4) Uani 1 1 d . . .
C17 C -0.0190(2) 0.3713(2) 0.29006(13) 0.0217(4) Uani 1 1 d . . .
C18 C -0.0918(2) 0.2433(2) 0.29407(15) 0.0264(5) Uani 1 1 d . . .
H18 H -0.1645 0.1787 0.2542 0.032 Uiso 1 1 calc R . .
C19 C -0.0599(2) 0.2090(2) 0.35508(15) 0.0295(5) Uani 1 1 d . . .
H19 H -0.1106 0.1216 0.3568 0.035 Uiso 1 1 calc R . .
C20 C 0.0458(2) 0.3019(2) 0.41358(15) 0.0276(5) Uani 1 1 d . . .
H20 H 0.0670 0.2775 0.4552 0.033 Uiso 1 1 calc R . .
C21 C 0.1216(2) 0.4312(2) 0.41223(13) 0.0224(4) Uani 1 1 d . . .
C22 C 0.2385(2) 0.5303(2) 0.47621(13) 0.0242(5) Uani 1 1 d . . .
H22 H 0.2745 0.6185 0.4683 0.029 Uiso 1 1 calc R . .
C23 C 0.3404(2) 0.4907(3) 0.46924(16) 0.0342(6) Uani 1 1 d . . .
H23A H 0.3085 0.4060 0.4787 0.041 Uiso 1 1 calc R . .
H23B H 0.4179 0.5590 0.5080 0.041 Uiso 1 1 calc R . .
H23C H 0.3600 0.4818 0.4165 0.041 Uiso 1 1 calc R . .
C24 C 0.2050(3) 0.5448(3) 0.55793(14) 0.0329(5) Uani 1 1 d . . .
H24A H 0.1401 0.5706 0.5611 0.040 Uiso 1 1 calc R . .
H24B H 0.2818 0.6130 0.5974 0.040 Uiso 1 1 calc R . .
H24C H 0.1718 0.4601 0.5677 0.040 Uiso 1 1 calc R . .
C25 C -0.0530(2) 0.4049(2) 0.22116(14) 0.0256(5) Uani 1 1 d . . .
H25 H -0.0013 0.5032 0.2338 0.031 Uiso 1 1 calc R . .
C26 C -0.0185(3) 0.3415(3) 0.14760(15) 0.0368(6) Uani 1 1 d . . .
H26A H 0.0732 0.3736 0.1571 0.044 Uiso 1 1 calc R . .
H26B H -0.0400 0.3652 0.1038 0.044 Uiso 1 1 calc R . .
H26C H -0.0665 0.2450 0.1347 0.044 Uiso 1 1 calc R . .
C27 C -0.1945(3) 0.3629(3) 0.20585(19) 0.0425(7) Uani 1 1 d . . .
H27A H -0.2469 0.2660 0.1874 0.051 Uiso 1 1 calc R . .
H27B H -0.2100 0.3971 0.1659 0.051 Uiso 1 1 calc R . .
H27C H -0.2169 0.3987 0.2545 0.051 Uiso 1 1 calc R . .
O1 O 0.30696(15) 0.29034(15) 0.23988(10) 0.0256(3) Uani 1 1 d D A .
C28 C 0.1707(2) 0.2237(2) 0.23933(18) 0.0360(6) Uani 1 1 d D . .
H28A H 0.1203 0.1848 0.1855 0.043 Uiso 0.609(8) 1 calc PR A 1
H28B H 0.1463 0.2844 0.2725 0.043 Uiso 0.609(8) 1 calc PR A 1
H28C H 0.1253 0.2297 0.1955 0.043 Uiso 0.391(8) 1 calc PR A 2
H28D H 0.1538 0.2662 0.2890 0.043 Uiso 0.391(8) 1 calc PR A 2
C29 C 0.1540(5) 0.1128(4) 0.2749(3) 0.0362(13) Uiso 0.609(8) 1 d PDU A 1
H29A H 0.1852 0.1492 0.3323 0.043 Uiso 0.609(8) 1 calc PR A 1
H29B H 0.0642 0.0395 0.2626 0.043 Uiso 0.609(8) 1 calc PR A 1
C30 C 0.2396(4) 0.0692(4) 0.2312(3) 0.0282(11) Uiso 0.609(8) 1 d PDU A 1
H30A H 0.2617 0.0181 0.2566 0.034 Uiso 0.609(8) 1 calc PR A 1
H30B H 0.1987 0.0157 0.1757 0.034 Uiso 0.609(8) 1 calc PR A 1
C31 C 0.3526(3) 0.1984(2) 0.23849(18) 0.0356(6) Uani 1 1 d D . .
H31A H 0.4141 0.2309 0.2873 0.043 Uiso 0.609(8) 1 calc PR A 1
H31B H 0.3955 0.1899 0.1935 0.043 Uiso 0.609(8) 1 calc PR A 1
H31C H 0.4350 0.2426 0.2751 0.043 Uiso 0.391(8) 1 calc PR A 2
H31D H 0.3620 0.1595 0.1851 0.043 Uiso 0.391(8) 1 calc PR A 2
C29' C 0.1245(6) 0.0814(6) 0.2298(5) 0.0323(19) Uiso 0.391(8) 1 d PDU A 2
H29C H 0.0957 0.0257 0.1739 0.039 Uiso 0.391(8) 1 calc PR A 2
H29D H 0.0542 0.0456 0.2584 0.039 Uiso 0.391(8) 1 calc PR A 2
C30' C 0.2431(6) 0.0913(7) 0.2658(5) 0.0353(18) Uiso 0.391(8) 1 d PDU A 2
H30C H 0.2397 0.0054 0.2466 0.042 Uiso 0.391(8) 1 calc PR A 2
H30D H 0.2548 0.1195 0.3237 0.042 Uiso 0.391(8) 1 calc PR A 2
O2 O 0.57656(15) 0.65897(15) 0.18427(9) 0.0249(3) Uani 1 1 d . . .
C32 C 0.6535(3) 0.6331(2) 0.12967(16) 0.0354(6) Uani 1 1 d . . .
H32A H 0.6060 0.5948 0.0750 0.042 Uiso 1 1 calc R . .
H32B H 0.6757 0.5701 0.1405 0.042 Uiso 1 1 calc R . .
C33 C 0.7729(2) 0.7652(2) 0.14168(15) 0.0321(5) Uani 1 1 d . . .
H33A H 0.8031 0.7707 0.0919 0.038 Uiso 1 1 calc R . .
H33B H 0.8423 0.7810 0.1807 0.038 Uiso 1 1 calc R . .
C34 C 0.7275(3) 0.8632(2) 0.17181(16) 0.0336(6) Uani 1 1 d . . .
H34A H 0.7997 0.9520 0.2025 0.040 Uiso 1 1 calc R . .
H34B H 0.6833 0.8706 0.1281 0.040 Uiso 1 1 calc R . .
C35 C 0.6366(2) 0.8020(2) 0.22293(14) 0.0267(5) Uani 1 1 d . . .
H35A H 0.6832 0.8288 0.2765 0.032 Uiso 1 1 calc R . .
H35B H 0.5718 0.8292 0.2263 0.032 Uiso 1 1 calc R . .
C36 C 0.3302(2) 0.3793(2) 0.08430(14) 0.0297(5) Uani 1 1 d . . .
H36A H 0.2442 0.3670 0.0735 0.036 Uiso 1 1 calc R . .
H36B H 0.3844 0.4359 0.0548 0.036 Uiso 1 1 calc R . .
C37 C 0.3200(2) 0.2492(2) 0.05438(13) 0.0265(5) Uani 1 1 d . . .
C38 C 0.4271(3) 0.2360(3) 0.04441(15) 0.0352(6) Uani 1 1 d . . .
H38 H 0.5087 0.3135 0.0552 0.042 Uiso 1 1 calc R . .
C39 C 0.4177(3) 0.1130(3) 0.01923(16) 0.0416(7) Uani 1 1 d . . .
H39 H 0.4927 0.1081 0.0141 0.050 Uiso 1 1 calc R . .
C40 C 0.3012(3) -0.0019(3) 0.00161(15) 0.0425(7) Uani 1 1 d . . .
H40 H 0.2949 -0.0859 -0.0167 0.051 Uiso 1 1 calc R . .
C41 C 0.1938(3) 0.0074(3) 0.01113(15) 0.0390(6) Uani 1 1 d . . .
H41 H 0.1127 -0.0709 0.0001 0.047 Uiso 1 1 calc R . .
C42 C 0.2031(2) 0.1303(2) 0.03674(14) 0.0312(5) Uani 1 1 d . . .
H42 H 0.1275 0.1339 0.0425 0.037 Uiso 1 1 calc R . .
C43 C 0.5871(2) 0.5100(2) 0.30764(15) 0.0267(5) Uani 1 1 d . . .
H43A H 0.5509 0.4733 0.3495 0.032 Uiso 1 1 calc R . .
H43B H 0.6179 0.4538 0.2764 0.032 Uiso 1 1 calc R . .
C44 C 0.6967(2) 0.6447(2) 0.34435(14) 0.0253(5) Uani 1 1 d . . .
C45 C 0.8108(2) 0.6913(2) 0.31511(16) 0.0311(5) Uani 1 1 d . . .
H45 H 0.8200 0.6317 0.2731 0.037 Uiso 1 1 calc R . .
C46 C 0.9099(2) 0.8214(3) 0.34579(17) 0.0372(6) Uani 1 1 d . . .
H46 H 0.9849 0.8497 0.3240 0.045 Uiso 1 1 calc R . .
C47 C 0.9010(3) 0.9108(3) 0.40793(17) 0.0400(7) Uani 1 1 d . . .
H47 H 0.9686 1.0004 0.4285 0.048 Uiso 1 1 calc R . .
C48 C 0.7916(3) 0.8667(3) 0.43922(16) 0.0390(6) Uani 1 1 d . . .
H48 H 0.7851 0.9262 0.4828 0.047 Uiso 1 1 calc R . .
C49 C 0.6910(3) 0.7368(3) 0.40807(14) 0.0314(5) Uani 1 1 d . . .
H49 H 0.6165 0.7096 0.4304 0.038 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Lu O1 101.04(6) . . ?
N1 Lu O2 103.11(6) . . ?
O1 Lu O2 155.82(6) . . ?
N1 Lu C43 117.31(8) . . ?
O1 Lu C43 80.96(7) . . ?
O2 Lu C43 87.16(7) . . ?
N1 Lu C36 111.59(8) . . ?
O1 Lu C36 86.57(7) . . ?
O2 Lu C36 85.45(7) . . ?
C43 Lu C36 130.96(8) . . ?
C1 N1 Lu 178.27(16) . . ?
C2 N2 C1 110.54(17) . . ?
C2 N2 C4 123.31(16) . . ?
C1 N2 C4 125.85(17) . . ?
C3 N3 C1 111.43(17) . . ?
C3 N3 C16 122.36(17) . . ?
C1 N3 C16 124.46(16) . . ?
N1 C1 N3 129.25(18) . . ?
N1 C1 N2 128.5(2) . . ?
N3 C1 N2 102.22(16) . . ?
C3 C2 N2 108.61(18) . . ?
C2 C3 N3 107.20(19) . . ?
C5 C4 C9 121.5(2) . . ?
C5 C4 N2 119.39(19) . . ?
C9 C4 N2 118.96(18) . . ?
C6 C5 C4 118.0(2) . . ?
C6 C5 C13 119.69(19) . . ?
C4 C5 C13 122.26(19) . . ?
C7 C6 C5 121.1(2) . . ?
C6 C7 C8 119.8(2) . . ?
C9 C8 C7 121.7(2) . . ?
C8 C9 C4 117.7(2) . . ?
C8 C9 C10 120.7(2) . . ?
C4 C9 C10 121.5(2) . . ?
C9 C10 C11 113.0(2) . . ?
C9 C10 C12 110.0(2) . . ?
C11 C10 C12 110.6(2) . . ?
C5 C13 C15 111.32(19) . . ?
C5 C13 C14 111.12(18) . . ?
C15 C13 C14 110.42(18) . . ?
C21 C16 C17 122.45(19) . . ?
C21 C16 N3 119.45(18) . . ?
C17 C16 N3 118.07(19) . . ?
C18 C17 C16 117.4(2) . . ?
C18 C17 C25 120.2(2) . . ?
C16 C17 C25 122.38(19) . . ?
C19 C18 C17 121.2(2) . . ?
C20 C19 C18 120.1(2) . . ?
C19 C20 C21 120.8(2) . . ?
C16 C21 C20 118.0(2) . . ?
C16 C21 C22 122.19(19) . . ?
C20 C21 C22 119.8(2) . . ?
C21 C22 C24 111.85(19) . . ?
C21 C22 C23 110.08(19) . . ?
C24 C22 C23 111.0(2) . . ?
C17 C25 C26 110.47(19) . . ?
C17 C25 C27 112.1(2) . . ?
C26 C25 C27 110.3(2) . . ?
C28 O1 C31 109.15(17) . . ?
C28 O1 Lu 122.87(13) . . ?
C31 O1 Lu 127.16(14) . . ?
O1 C28 C29' 108.4(3) . . ?
O1 C28 C29 101.1(2) . . ?
C29' C28 C29 29.5(3) . . ?
C30 C29 C28 99.5(3) . . ?
C31 C30 C29 101.3(3) . . ?
O1 C31 C30 107.0(2) . . ?
O1 C31 C30' 101.8(3) . . ?
C30 C31 C30' 22.6(3) . . ?
C28 C29' C30' 101.2(5) . . ?
C29' C30' C31 103.8(5) . . ?
C32 O2 C35 109.21(17) . . ?
C32 O2 Lu 122.76(13) . . ?
C35 O2 Lu 126.28(13) . . ?
O2 C32 C33 106.44(19) . . ?
C32 C33 C34 102.4(2) . . ?
C35 C34 C33 102.81(19) . . ?
O2 C35 C34 104.78(19) . . ?
C37 C36 Lu 115.15(16) . . ?
C42 C37 C38 115.5(2) . . ?
C42 C37 C36 122.2(2) . . ?
C38 C37 C36 122.2(2) . . ?
C39 C38 C37 122.1(3) . . ?
C40 C39 C38 120.9(3) . . ?
C39 C40 C41 118.6(2) . . ?
C40 C41 C42 120.6(3) . . ?
C41 C42 C37 122.3(2) . . ?
C44 C43 Lu 114.72(14) . . ?
C49 C44 C45 116.1(2) . . ?
C49 C44 C43 121.7(2) . . ?
C45 C44 C43 122.1(2) . . ?
C46 C45 C44 121.9(3) . . ?
C45 C46 C47 120.8(3) . . ?
C48 C47 C46 118.4(3) . . ?
C47 C48 C49 121.1(3) . . ?
C48 C49 C44 121.6(3) . . ?
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 N1 2.0752(18) . ?
Lu O1 2.3102(15) . ?
Lu O2 2.3117(16) . ?
Lu C43 2.427(2) . ?
Lu C36 2.428(2) . ?
N1 C1 1.267(3) . ?
N2 C2 1.394(3) . ?
N2 C1 1.415(2) . ?
N2 C4 1.430(3) . ?
N3 C3 1.399(3) . ?
N3 C1 1.406(3) . ?
N3 C16 1.438(2) . ?
C2 C3 1.337(3) . ?
C4 C5 1.400(3) . ?
C4 C9 1.408(3) . ?
C5 C6 1.398(3) . ?
C5 C13 1.519(3) . ?
C6 C7 1.373(3) . ?
C7 C8 1.384(3) . ?
C8 C9 1.384(3) . ?
C9 C10 1.523(3) . ?
C10 C11 1.530(4) . ?
C10 C12 1.533(4) . ?
C13 C15 1.531(3) . ?
C13 C14 1.532(3) . ?
C16 C21 1.395(3) . ?
C16 C17 1.404(3) . ?
C17 C18 1.400(3) . ?
C17 C25 1.516(3) . ?
C18 C19 1.385(3) . ?
C19 C20 1.384(3) . ?
C20 C21 1.399(3) . ?
C21 C22 1.518(3) . ?
C22 C24 1.531(3) . ?
C22 C23 1.532(3) . ?
C25 C26 1.528(3) . ?
C25 C27 1.533(3) . ?
O1 C28 1.453(3) . ?
O1 C31 1.467(3) . ?
C28 C29' 1.498(6) . ?
C28 C29 1.580(5) . ?
C29 C30 1.533(6) . ?
C30 C31 1.476(5) . ?
C31 C30' 1.562(7) . ?
C29' C30' 1.502(9) . ?
O2 C32 1.458(3) . ?
O2 C35 1.463(3) . ?
C32 C33 1.514(3) . ?
C33 C34 1.527(4) . ?
C34 C35 1.510(4) . ?
C36 C37 1.470(3) . ?
C37 C42 1.401(3) . ?
C37 C38 1.402(3) . ?
C38 C39 1.389(4) . ?
C39 C40 1.375(4) . ?
C40 C41 1.379(4) . ?
C41 C42 1.389(3) . ?
C43 C44 1.470(3) . ?
C44 C49 1.403(3) . ?
C44 C45 1.408(3) . ?
C45 C46 1.384(4) . ?
C46 C47 1.385(4) . ?
C47 C48 1.381(4) . ?
C48 C49 1.389(4) . ?
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
O1 Lu N1 C1 -160(5) . . . . ?
O2 Lu N1 C1 21(5) . . . . ?
C43 Lu N1 C1 115(5) . . . . ?
C36 Lu N1 C1 -69(5) . . . . ?
Lu N1 C1 N3 166(5) . . . . ?
Lu N1 C1 N2 -13(6) . . . . ?
C3 N3 C1 N1 -179.2(2) . . . . ?
C16 N3 C1 N1 -14.0(3) . . . . ?
C3 N3 C1 N2 0.2(2) . . . . ?
C16 N3 C1 N2 165.33(18) . . . . ?
C2 N2 C1 N1 179.5(2) . . . . ?
C4 N2 C1 N1 5.7(3) . . . . ?
C2 N2 C1 N3 0.2(2) . . . . ?
C4 N2 C1 N3 -173.72(18) . . . . ?
C1 N2 C2 C3 -0.5(2) . . . . ?
C4 N2 C2 C3 173.61(19) . . . . ?
N2 C2 C3 N3 0.6(2) . . . . ?
C1 N3 C3 C2 -0.5(2) . . . . ?
C16 N3 C3 C2 -165.98(19) . . . . ?
C2 N2 C4 C5 73.2(3) . . . . ?
C1 N2 C4 C5 -113.7(2) . . . . ?
C2 N2 C4 C9 -103.0(2) . . . . ?
C1 N2 C4 C9 70.2(3) . . . . ?
C9 C4 C5 C6 0.5(3) . . . . ?
N2 C4 C5 C6 -175.52(18) . . . . ?
C9 C4 C5 C13 179.76(19) . . . . ?
N2 C4 C5 C13 3.7(3) . . . . ?
C4 C5 C6 C7 -1.1(3) . . . . ?
C13 C5 C6 C7 179.7(2) . . . . ?
C5 C6 C7 C8 0.4(4) . . . . ?
C6 C7 C8 C9 0.8(4) . . . . ?
C7 C8 C9 C4 -1.3(4) . . . . ?
C7 C8 C9 C10 174.9(2) . . . . ?
C5 C4 C9 C8 0.6(3) . . . . ?
N2 C4 C9 C8 176.7(2) . . . . ?
C5 C4 C9 C10 -175.6(2) . . . . ?
N2 C4 C9 C10 0.5(3) . . . . ?
C8 C9 C10 C11 32.7(3) . . . . ?
C4 C9 C10 C11 -151.2(2) . . . . ?
C8 C9 C10 C12 -91.5(3) . . . . ?
C4 C9 C10 C12 84.6(3) . . . . ?
C6 C5 C13 C15 -50.7(3) . . . . ?
C4 C5 C13 C15 130.1(2) . . . . ?
C6 C5 C13 C14 72.8(3) . . . . ?
C4 C5 C13 C14 -106.4(2) . . . . ?
C3 N3 C16 C21 -100.0(2) . . . . ?
C1 N3 C16 C21 96.4(2) . . . . ?
C3 N3 C16 C17 78.0(3) . . . . ?
C1 N3 C16 C17 -85.6(2) . . . . ?
C21 C16 C17 C18 0.4(3) . . . . ?
N3 C16 C17 C18 -177.53(19) . . . . ?
C21 C16 C17 C25 -177.5(2) . . . . ?
N3 C16 C17 C25 4.6(3) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
C25 C17 C18 C19 177.8(2) . . . . ?
C17 C18 C19 C20 0.0(4) . . . . ?
C18 C19 C20 C21 0.1(4) . . . . ?
C17 C16 C21 C20 -0.4(3) . . . . ?
N3 C16 C21 C20 177.52(19) . . . . ?
C17 C16 C21 C22 178.5(2) . . . . ?
N3 C16 C21 C22 -3.6(3) . . . . ?
C19 C20 C21 C16 0.1(3) . . . . ?
C19 C20 C21 C22 -178.8(2) . . . . ?
C16 C21 C22 C24 125.5(2) . . . . ?
C20 C21 C22 C24 -55.6(3) . . . . ?
C16 C21 C22 C23 -110.7(2) . . . . ?
C20 C21 C22 C23 68.2(3) . . . . ?
C18 C17 C25 C26 -72.8(3) . . . . ?
C16 C17 C25 C26 105.1(2) . . . . ?
C18 C17 C25 C27 50.7(3) . . . . ?
C16 C17 C25 C27 -131.5(2) . . . . ?
N1 Lu O1 C28 32.94(19) . . . . ?
O2 Lu O1 C28 -149.28(18) . . . . ?
C43 Lu O1 C28 149.18(19) . . . . ?
C36 Lu O1 C28 -78.40(19) . . . . ?
N1 Lu O1 C31 -158.62(19) . . . . ?
O2 Lu O1 C31 19.2(3) . . . . ?
C43 Lu O1 C31 -42.38(19) . . . . ?
C36 Lu O1 C31 90.0(2) . . . . ?
C31 O1 C28 C29' -5.3(4) . . . . ?
Lu O1 C28 C29' 165.0(3) . . . . ?
C31 O1 C28 C29 24.3(3) . . . . ?
Lu O1 C28 C29 -165.5(2) . . . . ?
O1 C28 C29 C30 -42.3(4) . . . . ?
C29' C28 C29 C30 65.6(6) . . . . ?
C28 C29 C30 C31 44.7(4) . . . . ?
C28 O1 C31 C30 4.0(3) . . . . ?
Lu O1 C31 C30 -165.7(2) . . . . ?
C28 O1 C31 C30' -18.7(4) . . . . ?
Lu O1 C31 C30' 171.6(3) . . . . ?
C29 C30 C31 O1 -31.4(4) . . . . ?
C29 C30 C31 C30' 48.5(8) . . . . ?
O1 C28 C29' C30' 27.8(7) . . . . ?
C29 C28 C29' C30' -52.0(6) . . . . ?
C28 C29' C30' C31 -38.6(7) . . . . ?
O1 C31 C30' C29' 36.0(7) . . . . ?
C30 C31 C30' C29' -69.9(8) . . . . ?
N1 Lu O2 C32 -166.32(17) . . . . ?
O1 Lu O2 C32 15.9(3) . . . . ?
C43 Lu O2 C32 76.28(18) . . . . ?
C36 Lu O2 C32 -55.19(18) . . . . ?
N1 Lu O2 C35 30.40(17) . . . . ?
O1 Lu O2 C35 -147.36(16) . . . . ?
C43 Lu O2 C35 -86.99(17) . . . . ?
C36 Lu O2 C35 141.53(17) . . . . ?
C35 O2 C32 C33 6.0(3) . . . . ?
Lu O2 C32 C33 -159.74(15) . . . . ?
O2 C32 C33 C34 -26.9(3) . . . . ?
C32 C33 C34 C35 37.2(2) . . . . ?
C32 O2 C35 C34 17.8(2) . . . . ?
Lu O2 C35 C34 -177.05(14) . . . . ?
C33 C34 C35 O2 -34.1(2) . . . . ?
N1 Lu C36 C37 -137.93(17) . . . . ?
O1 Lu C36 C37 -37.41(18) . . . . ?
O2 Lu C36 C37 119.75(19) . . . . ?
C43 Lu C36 C37 37.5(2) . . . . ?
Lu C36 C37 C42 104.5(2) . . . . ?
Lu C36 C37 C38 -73.0(3) . . . . ?
C42 C37 C38 C39 -0.4(4) . . . . ?
C36 C37 C38 C39 177.3(2) . . . . ?
C37 C38 C39 C40 1.1(4) . . . . ?
C38 C39 C40 C41 -1.4(4) . . . . ?
C39 C40 C41 C42 1.0(4) . . . . ?
C40 C41 C42 C37 -0.4(4) . . . . ?
C38 C37 C42 C41 0.0(4) . . . . ?
C36 C37 C42 C41 -177.6(2) . . . . ?
N1 Lu C43 C44 -65.96(19) . . . . ?
O1 Lu C43 C44 -163.78(18) . . . . ?
O2 Lu C43 C44 37.34(17) . . . . ?
C36 Lu C43 C44 118.83(18) . . . . ?
Lu C43 C44 C49 76.0(2) . . . . ?
Lu C43 C44 C45 -100.4(2) . . . . ?
C49 C44 C45 C46 -2.0(3) . . . . ?
C43 C44 C45 C46 174.6(2) . . . . ?
C44 C45 C46 C47 1.1(4) . . . . ?
C45 C46 C47 C48 0.8(4) . . . . ?
C46 C47 C48 C49 -1.8(4) . . . . ?
C47 C48 C49 C44 0.8(4) . . . . ?
C45 C44 C49 C48 1.1(3) . . . . ?
C43 C44 C49 C48 -175.6(2) . . . . ?
