#------------------------------------------------------------------------------
#$Date: 2017-05-05 00:51:52 +0300 (Fri, 05 May 2017) $
#$Revision: 196155 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/23/4032392.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_4032392
loop_
_publ_author_name
'Chen, Muqing'
'Shen, Wangqiang'
'Peng, Ping'
'Bao, Lipiao'
'Zhao, Shasha'
'Xie, Yunpeng'
'Jin, Peng'
'Fang, Hongyun'
'Li, Fang-Fang'
'Lu, Xing'
_publ_section_title
;
 Evidence of Oxygen Activation in the Reaction between an N-Heterocyclic
 Carbene and M3N@Ih(7)-C80: An Unexpected Method of Steric Hindrance
 Release.
;
_journal_issue                   7
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              3500
_journal_page_last               3505
_journal_paper_doi               10.1021/acs.joc.6b03004
_journal_volume                  82
_journal_year                    2017
_chemical_formula_moiety         '2(C107 H36 Lu3 N3), 5(C S2)'
_chemical_formula_sum            'C219 H72 Lu6 N6 O0 S10'
_chemical_formula_weight         4157.24
_chemical_name_common            'Lu3N@IhC80 NHC'
_chemical_name_systematic        'Lu3N@IhC80 NHC'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                99.143(5)
_cell_angle_beta                 106.102(5)
_cell_angle_gamma                106.977(5)
_cell_formula_units_Z            1
_cell_length_a                   11.028(5)
_cell_length_b                   17.708(5)
_cell_length_c                   19.684(5)
_cell_measurement_reflns_used    9381
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.355
_cell_measurement_theta_min      2.609
_cell_volume                     3410(2)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'Apex2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL XT-2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40568
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.368
_diffrn_reflns_theta_min         2.608
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.528
_exptl_absorpt_correction_T_max  0.7434
_exptl_absorpt_correction_T_min  0.6744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_description       block
_exptl_crystal_F_000             2014
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.461
_refine_diff_density_min         -2.854
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1158
_refine_ls_number_reflns         16488
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0405P)²+23.1051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1395
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13848
_reflns_number_total             16488
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo6b03004_si_001.cif
_cod_data_source_block           Lu3N@IhC80
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4032391--4032392.cif.
;
_cod_database_code               4032392
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.587
_shelx_estimated_absorpt_t_max   0.636
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.1561(4) 0.5437(2) 0.7611(2) 0.0131(7) Uani 1 1 d . . . A 1
C2A C 0.0473(4) 0.5023(3) 0.7923(2) 0.0141(8) Uani 1 1 d . . . A 1
C3A C -0.0954(4) 0.4813(3) 0.7579(2) 0.0187(9) Uani 1 1 d . . . A 1
C4A C -0.1560(5) 0.4790(3) 0.6821(3) 0.0212(9) Uani 1 1 d . . . A 1
C5A C -0.0608(5) 0.4989(3) 0.6443(2) 0.0169(8) Uani 1 1 d . . . A 1
C6A C 0.0822(5) 0.5220(3) 0.6778(2) 0.0211(9) Uani 1 1 d . . . A 1
C7A C 0.1358(5) 0.4942(3) 0.6243(2) 0.0185(9) Uani 1 1 d . . . A 1
C8A C 0.2539(5) 0.4721(3) 0.6397(3) 0.0249(10) Uani 1 1 d . . . A 1
C9A C 0.3130(5) 0.4742(3) 0.7150(3) 0.0226(9) Uani 1 1 d . . . A 1
C10A C 0.2587(4) 0.4986(3) 0.7704(2) 0.0149(8) Uani 1 1 d . . . A 1
C11A C 0.2697(4) 0.4471(3) 0.8190(2) 0.0169(8) Uani 1 1 d . . . A 1
C12A C 0.1779(5) 0.4235(3) 0.8571(2) 0.0173(8) Uani 1 1 d . . . A 1
C13A C 0.0663(5) 0.4511(3) 0.8405(2) 0.0170(8) Uani 1 1 d . . . A 1
C14A C -0.0625(5) 0.4009(3) 0.8385(2) 0.0200(9) Uani 1 1 d . . . A 1
C15A C -0.1638(5) 0.4187(3) 0.7879(3) 0.0236(10) Uani 1 1 d . . . A 1
C16A C -0.2928(5) 0.3547(3) 0.7456(3) 0.0255(10) Uani 1 1 d . . . A 1
C17A C -0.3548(5) 0.3568(3) 0.6716(3) 0.0283(11) Uani 1 1 d . . . A 1
C18A C -0.2870(5) 0.4168(3) 0.6395(3) 0.0281(11) Uani 1 1 d . . . A 1
C19A C -0.3189(5) 0.3773(3) 0.5637(3) 0.0290(12) Uani 1 1 d . . . A 1
C20A C -0.2231(5) 0.3964(3) 0.5276(3) 0.0266(11) Uani 1 1 d . . . A 1
C21A C -0.0955(5) 0.4582(3) 0.5688(2) 0.0210(9) Uani 1 1 d . . . A 1
C22A C 0.0241(5) 0.4557(3) 0.5568(2) 0.0223(10) Uani 1 1 d . . . A 1
C23A C 0.0227(6) 0.3917(3) 0.5026(2) 0.0273(11) Uani 1 1 d . . . A 1
C24A C 0.1388(6) 0.3692(3) 0.5169(3) 0.0313(12) Uani 1 1 d . . . A 1
C25A C 0.2528(6) 0.4078(3) 0.5837(3) 0.0316(12) Uani 1 1 d . . . A 1
C26A C 0.3065(6) 0.3453(3) 0.6028(3) 0.0299(11) Uani 1 1 d . . . A 1
C27A C 0.3563(5) 0.3429(3) 0.6776(3) 0.0271(11) Uani 1 1 d . . . A 1
C28A C 0.3621(5) 0.4091(3) 0.7332(3) 0.0281(11) Uani 1 1 d . . . A 1
C29A C 0.3342(4) 0.3929(3) 0.7967(3) 0.0213(9) Uani 1 1 d . . . A 1
C30A C 0.3079(5) 0.3143(3) 0.8110(3) 0.0240(10) Uani 1 1 d . . . A 1
C31A C 0.2231(5) 0.2931(3) 0.8518(2) 0.0244(10) Uani 1 1 d . . . A 1
C32A C 0.1572(5) 0.3463(3) 0.8740(2) 0.0218(10) Uani 1 1 d . . . A 1
C33A C 0.0279(6) 0.2968(3) 0.8722(2) 0.0245(10) Uani 1 1 d . . . A 1
C34A C -0.0841(6) 0.3219(3) 0.8521(2) 0.0233(10) Uani 1 1 d . . . A 1
C35A C -0.2144(6) 0.2607(3) 0.8138(3) 0.0261(11) Uani 1 1 d . . . A 1
C36A C -0.3141(5) 0.2771(3) 0.7606(3) 0.0275(11) Uani 1 1 d . . . A 1
C37A C -0.3925(5) 0.2018(3) 0.7036(3) 0.0302(12) Uani 1 1 d . . . A 1
C38A C -0.4489(5) 0.2023(3) 0.6298(3) 0.0315(12) Uani 1 1 d . . . A 1
C39A C -0.4287(5) 0.2808(3) 0.6146(3) 0.0301(12) Uani 1 1 d . . . A 1
C40A C -0.4083(5) 0.2935(3) 0.5480(3) 0.0312(12) Uani 1 1 d . . . A 1
C41A C -0.4063(6) 0.2298(3) 0.4936(3) 0.0351(14) Uani 1 1 d . . . A 1
C42A C -0.3172(6) 0.2513(3) 0.4553(3) 0.0323(13) Uani 1 1 d . . . A 1
C43A C -0.2267(6) 0.3342(3) 0.4711(2) 0.0295(12) Uani 1 1 d . . . A 1
C44A C -0.1057(6) 0.3321(3) 0.4585(2) 0.0289(12) Uani 1 1 d . . . A 1
C45A C -0.1201(6) 0.2478(3) 0.4344(2) 0.0301(12) Uani 1 1 d . . . A 1
C46A C -0.0079(6) 0.2230(3) 0.4548(3) 0.0292(11) Uani 1 1 d . . . A 1
C47A C 0.1215(6) 0.2841(3) 0.4943(3) 0.0301(12) Uani 1 1 d . . . A 1
C48A C 0.2239(6) 0.2682(3) 0.5471(3) 0.0280(11) Uani 1 1 d . . . A 1
C49A C 0.1977(5) 0.1909(3) 0.5627(3) 0.0260(10) Uani 1 1 d . . . A 1
C50A C 0.2585(5) 0.1893(3) 0.6357(3) 0.0284(11) Uani 1 1 d . . . A 1
C51A C 0.3317(4) 0.2642(3) 0.6925(3) 0.0270(11) Uani 1 1 d . . . A 1
C52A C 0.3120(5) 0.2506(3) 0.7583(3) 0.0259(11) Uani 1 1 d . . . A 1
C53A C 0.2276(5) 0.1665(3) 0.7447(3) 0.0280(11) Uani 1 1 d . . . A 1
C54A C 0.1318(6) 0.1467(3) 0.7809(3) 0.0267(11) Uani 1 1 d . . . A 1
C55A C 0.1337(6) 0.2099(3) 0.8365(2) 0.0261(11) Uani 1 1 d . . . A 1
C56A C 0.0131(6) 0.2121(3) 0.8490(2) 0.0267(11) Uani 1 1 d . . . A 1
C57A C -0.1157(6) 0.1521(3) 0.8062(3) 0.0274(11) Uani 1 1 d . . . A 1
C58A C -0.2290(6) 0.1764(3) 0.7916(3) 0.0286(11) Uani 1 1 d . . . A 1
C59A C -0.3384(5) 0.1406(3) 0.7233(3) 0.0292(11) Uani 1 1 d . . . A 1
C60A C -0.3375(5) 0.0775(3) 0.6683(3) 0.0245(10) Uani 1 1 d . . . A 1
C61A C -0.3986(4) 0.0768(3) 0.5941(3) 0.0246(10) Uani 1 1 d . . . A 1
C62A C -0.4578(5) 0.1361(4) 0.5736(3) 0.0359(14) Uani 1 1 d . . . A 1
C63A C -0.4370(6) 0.1493(4) 0.5069(3) 0.0380(15) Uani 1 1 d . . . A 1
C64A C -0.3657(5) 0.0979(3) 0.4864(3) 0.0277(11) Uani 1 1 d . . . A 1
C65A C -0.2708(5) 0.1223(3) 0.4502(2) 0.0262(11) Uani 1 1 d . . . A 1
C66A C -0.2501(6) 0.1983(3) 0.4321(2) 0.0300(12) Uani 1 1 d . . . A 1
C67A C -0.1604(5) 0.0941(3) 0.4652(2) 0.0240(10) Uani 1 1 d . . . A 1
C68A C -0.0306(6) 0.1432(3) 0.4674(3) 0.0249(10) Uani 1 1 d . . . A 1
C69A C 0.0701(5) 0.1283(3) 0.5204(3) 0.0241(10) Uani 1 1 d . . . A 1
C70A C 0.0031(5) 0.0692(3) 0.5527(3) 0.0204(9) Uani 1 1 d . . . A 1
C71A C -0.1400(5) 0.0474(3) 0.5182(2) 0.0212(9) Uani 1 1 d . . . A 1
C72A C -0.2325(5) 0.0235(3) 0.5557(3) 0.0197(9) Uani 1 1 d . . . A 1
C73A C -0.1769(5) 0.0180(3) 0.6297(3) 0.0231(9) Uani 1 1 d . . . A 1
C74A C -0.0323(5) 0.0415(3) 0.6644(3) 0.0217(9) Uani 1 1 d . . . A 1
C75A C 0.0615(5) 0.0672(3) 0.6264(3) 0.0228(10) Uani 1 1 d . . . A 1
C76A C 0.1938(5) 0.1277(3) 0.6680(3) 0.0270(11) Uani 1 1 d . . . A 1
C77A C 0.0030(5) 0.0829(3) 0.7401(3) 0.0243(10) Uani 1 1 d . . . A 1
C78A C -0.1170(6) 0.0857(3) 0.7526(3) 0.0251(10) Uani 1 1 d . . . A 1
C79A C -0.2290(5) 0.0467(3) 0.6849(3) 0.0250(10) Uani 1 1 d . . . A 1
C80A C -0.3435(4) 0.0531(3) 0.5395(3) 0.0226(10) Uani 1 1 d . . . A 1
C1 C 0.1085(7) 0.7495(4) 0.9715(3) 0.0364(13) Uani 1 1 d . . . B 2
H12D H 0.0324 0.7647 0.9507 0.055 Uiso 1 1 calc R U . B 2
H12E H 0.1876 0.7859 0.9668 0.055 Uiso 1 1 calc R U . B 2
H12F H 0.1222 0.7529 1.0224 0.055 Uiso 1 1 calc R U . B 2
N1 N 0.2826(3) 0.6802(2) 0.86216(18) 0.0123(6) Uani 1 1 d . . . B 2
C2 C 0.0818(5) 0.6616(3) 0.9311(3) 0.0231(10) Uani 1 1 d . . . B 2
H2 H 0.0650 0.6593 0.8791 0.028 Uiso 1 1 calc R U . B 2
N2 N 0.2882(4) 0.7690(2) 0.79760(19) 0.0153(7) Uani 1 1 d . . . B 2
C3 C -0.0454(5) 0.6018(4) 0.9375(3) 0.0329(12) Uani 1 1 d . . . B 2
H26D H -0.1223 0.6156 0.9151 0.049 Uiso 1 1 calc R U . B 2
H26E H -0.0338 0.6057 0.9882 0.049 Uiso 1 1 calc R U . B 2
H26F H -0.0591 0.5470 0.9131 0.049 Uiso 1 1 calc R U . B 2
C4 C 0.2054(4) 0.6387(3) 0.9593(2) 0.0163(8) Uani 1 1 d . . . B 2
C5 C 0.2286(5) 0.6089(3) 1.0212(2) 0.0224(9) Uani 1 1 d . . . B 2
H5 H 0.1649 0.6001 1.0444 0.027 Uiso 1 1 calc R U . B 2
C6 C 0.3447(5) 0.5921(3) 1.0486(3) 0.0249(10) Uani 1 1 d . . . B 2
H6 H 0.3586 0.5730 1.0904 0.030 Uiso 1 1 calc R U . B 2
C7 C 0.4405(5) 0.6034(3) 1.0148(2) 0.0214(9) Uani 1 1 d . . . B 2
H7 H 0.5175 0.5913 1.0338 0.026 Uiso 1 1 calc R U . B 2
C8 C 0.4231(4) 0.6329(3) 0.9524(2) 0.0153(8) Uani 1 1 d . . . B 2
C9 C 0.5297(4) 0.6498(3) 0.9167(2) 0.0199(9) Uani 1 1 d . . . B 2
H9 H 0.4855 0.6477 0.8655 0.024 Uiso 1 1 calc R U . B 2
C10 C 0.6366(5) 0.7358(4) 0.9540(3) 0.0333(12) Uani 1 1 d . . . B 2
H10A H 0.6955 0.7484 0.9263 0.050 Uiso 1 1 calc R U . B 2
H10B H 0.6882 0.7375 1.0027 0.050 Uiso 1 1 calc R U . B 2
H10C H 0.5927 0.7752 0.9563 0.050 Uiso 1 1 calc R U . B 2
C11 C 0.5987(5) 0.5866(3) 0.9175(3) 0.0294(11) Uani 1 1 d . . . B 2
H22A H 0.5315 0.5327 0.9012 0.044 Uiso 1 1 calc R U . B 2
H22B H 0.6573 0.5948 0.9665 0.044 Uiso 1 1 calc R U . B 2
H22C H 0.6505 0.5926 0.8855 0.044 Uiso 1 1 calc R U . B 2
C12 C 0.3037(4) 0.6492(2) 0.9266(2) 0.0123(7) Uani 1 1 d . . . B 2
C13 C 0.2186(4) 0.6358(2) 0.7888(2) 0.0120(7) Uani 1 1 d . . . B 2
C14 C 0.3230(4) 0.7598(3) 0.8650(2) 0.0144(8) Uani 1 1 d . . . B 2
H14 H 0.3684 0.8021 0.9077 0.017 Uiso 1 1 calc R U . B 2
C15 C 0.2230(4) 0.6925(3) 0.7490(2) 0.0160(8) Uani 1 1 d . . . B 2
H15 H 0.1884 0.6815 0.6983 0.019 Uiso 1 1 calc R U . B 2
C16 C 0.3131(5) 0.8463(3) 0.7780(2) 0.0163(8) Uani 1 1 d . . . B 2
C17 C 0.2089(5) 0.8774(3) 0.7654(3) 0.0236(10) Uani 1 1 d . . . B 2
C18 C 0.0779(6) 0.8378(4) 0.7792(3) 0.0350(13) Uani 1 1 d . . . B 2
H18 H 0.0833 0.7894 0.7962 0.042 Uiso 1 1 calc R U . B 2
C19 C 0.0617(11) 0.8961(7) 0.8391(5) 0.077(3) Uani 1 1 d . . . B 2
H19A H -0.0156 0.8682 0.8507 0.115 Uiso 1 1 calc R U . B 2
H19B H 0.0494 0.9422 0.8222 0.115 Uiso 1 1 calc R U . B 2
H19C H 0.1410 0.9146 0.8820 0.115 Uiso 1 1 calc R U . B 2
C20 C -0.0436(8) 0.8107(10) 0.7114(5) 0.110(5) Uani 1 1 d . . . B 2
H23A H -0.1234 0.8002 0.7245 0.165 Uiso 1 1 calc R U . B 2
H23B H -0.0483 0.7616 0.6803 0.165 Uiso 1 1 calc R U . B 2
H23C H -0.0373 0.8528 0.6859 0.165 Uiso 1 1 calc R U . B 2
C21 C 0.2324(6) 0.9489(4) 0.7422(3) 0.0322(12) Uani 1 1 d . . . B 2
H21 H 0.1656 0.9718 0.7329 0.039 Uiso 1 1 calc R U . B 2
C22 C 0.3530(6) 0.9865(3) 0.7329(3) 0.0317(12) Uani 1 1 d . . . B 2
H22 H 0.3661 1.0335 0.7163 0.038 Uiso 1 1 calc R U . B 2
C23 C 0.4543(6) 0.9543(3) 0.7484(3) 0.0307(11) Uani 1 1 d . . . B 2
H23 H 0.5365 0.9812 0.7436 0.037 Uiso 1 1 calc R U . B 2
C24 C 0.4361(5) 0.8825(3) 0.7709(3) 0.0222(9) Uani 1 1 d . . . B 2
C25 C 0.5498(5) 0.8488(4) 0.7870(3) 0.0304(11) Uani 1 1 d . . . B 2
H25 H 0.5194 0.7993 0.8032 0.036 Uiso 1 1 calc R U . B 2
C26 C 0.6758(7) 0.9089(5) 0.8476(4) 0.059(2) Uani 1 1 d . . . B 2
H26A H 0.7433 0.8843 0.8583 0.088 Uiso 1 1 calc R U . B 2
H26B H 0.6543 0.9234 0.8907 0.088 Uiso 1 1 calc R U . B 2
H26C H 0.7096 0.9572 0.8321 0.088 Uiso 1 1 calc R U . B 2
C27 C 0.5841(9) 0.8252(7) 0.7184(4) 0.068(3) Uani 1 1 d . . . B 2
H27A H 0.5091 0.7801 0.6832 0.102 Uiso 1 1 calc R U . B 2
H27B H 0.6622 0.8095 0.7312 0.102 Uiso 1 1 calc R U . B 2
H27C H 0.6026 0.8710 0.6977 0.102 Uiso 1 1 calc R U . B 2
S1 S 0.4201(11) 0.0569(3) 0.9534(3) 0.278(6) Uani 1 1 d . . . C 3
S2 S 0.5278(2) 0.18914(14) 0.88494(12) 0.0636(5) Uani 1 1 d . . . C 3
S3 S 0.0221(3) 0.07256(13) 0.96529(12) 0.0664(6) Uani 1 1 d . . . D 3
S4 S -0.6056(5) 0.3921(3) 0.42444(19) 0.1273(15) Uani 1 1 d . . . E 3
S5 S -0.6512(5) 0.3924(3) 0.2648(2) 0.1275(15) Uani 1 1 d . . . E 3
C1B C 0.4756(12) 0.1234(5) 0.9181(4) 0.077(3) Uani 1 1 d . . . C 3
C2B C 0.0000 0.0000 1.0000 0.046(2) Uani 1 2 d S . P D 3
C3B C -0.6273(10) 0.3906(6) 0.3449(6) 0.070(2) Uani 1 1 d . . . E 3
Lu1 Lu 0.14376(11) 0.35474(7) 0.66674(12) 0.0179(3) Uani 0.344(3) 1 d . . P F 4
Lu9 Lu -0.15658(19) 0.34788(11) 0.66449(14) 0.0186(3) Uani 0.260(3) 1 d . . P F
4
Lu8 Lu 0.1274(2) 0.34311(13) 0.63853(16) 0.0186(4) Uani 0.228(3) 1 d . . P F 4
Lu7 Lu 0.0704(3) 0.20456(19) 0.6510(2) 0.0332(8) Uani 0.201(3) 1 d . . P F 4
Lu2 Lu 0.04137(5) 0.39870(3) 0.69536(3) 0.03314(19) Uani 0.4444(11) 1 d . . P F
4
Lu3 Lu -0.1241(2) 0.35866(9) 0.68986(12) 0.0183(3) Uani 0.308(3) 1 d . . P F 4
Lu4 Lu -0.25028(4) 0.22159(3) 0.60008(3) 0.02595(18) Uani 0.4175(11) 1 d . . P
F 4
Lu5 Lu -0.11003(4) 0.15204(2) 0.63716(2) 0.02035(12) Uani 0.5726(10) 1 d . . P
F 4
Lu6 Lu 0.0646(2) 0.20098(15) 0.67629(16) 0.0224(4) Uani 0.224(3) 1 d . . P F 4
N1C N -0.0447(3) 0.2748(2) 0.6546(2) 0.0143(7) Uani 1 1 d . . . F 4
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'
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'
S S 0.1246 0.1234 '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'
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
C6A C1A C2A 105.0(3) .
C6A C1A C10A 104.9(3) .
C2A C1A C10A 107.7(3) .
C13A C2A C3A 107.5(4) .
C13A C2A C1A 123.0(4) .
C3A C2A C1A 125.2(4) .
C2A C3A C4A 122.6(4) .
C2A C3A C15A 107.9(4) .
C4A C3A C15A 119.0(4) .
C5A C4A C3A 114.1(4) .
C5A C4A C18A 116.4(4) .
C3A C4A C18A 118.7(5) .
C6A C5A C21A 107.2(4) .
C6A C5A C4A 124.4(4) .
C21A C5A C4A 120.9(4) .
C7A C6A C5A 108.9(4) .
C7A C6A C1A 123.7(4) .
C5A C6A C1A 124.1(4) .
C6A C7A C8A 125.3(4) .
C6A C7A C22A 106.7(4) .
C8A C7A C22A 121.8(4) .
C9A C8A C7A 114.2(4) .
C9A C8A C25A 118.5(5) .
C7A C8A C25A 116.1(5) .
C8A C9A C10A 122.2(4) .
C8A C9A C28A 119.5(4) .
C10A C9A C28A 107.4(4) .
C11A C10A C9A 107.4(4) .
C11A C10A C1A 123.1(4) .
C9A C10A C1A 125.1(4) .
C12A C11A C10A 124.0(4) .
C12A C11A C29A 120.2(4) .
C10A C11A C29A 109.2(4) .
C32A C12A C11A 117.7(4) .
C32A C12A C13A 118.1(4) .
C11A C12A C13A 115.4(4) .
C14A C13A C12A 120.2(4) .
C14A C13A C2A 108.7(4) .
C12A C13A C2A 124.1(4) .
C13A C14A C15A 108.5(4) .
C13A C14A C34A 121.4(4) .
C15A C14A C34A 122.5(5) .
C14A C15A C16A 120.0(5) .
C14A C15A C3A 107.3(4) .
C16A C15A C3A 123.0(5) .
C36A C16A C17A 117.7(5) .
C36A C16A C15A 117.0(5) .
C17A C16A C15A 116.8(5) .
C16A C17A C18A 121.4(4) .
C16A C17A C39A 119.8(5) .
C18A C17A C39A 107.7(5) .
C19A C18A C17A 107.5(5) .
C19A C18A C4A 121.3(5) .
C17A C18A C4A 120.9(5) .
C20A C19A C18A 121.6(5) .
C20A C19A C40A 119.7(5) .
C18A C19A C40A 108.7(5) .
C43A C20A C21A 117.1(5) .
C43A C20A C19A 118.9(5) .
C21A C20A C19A 117.2(4) .
C22A C21A C20A 121.7(4) .
C22A C21A C5A 108.2(4) .
C20A C21A C5A 122.5(5) .
C21A C22A C23A 121.7(5) .
C21A C22A C7A 109.0(4) .
C23A C22A C7A 121.8(5) .
C24A C23A C22A 117.0(5) .
C24A C23A C44A 119.5(5) .
C22A C23A C44A 116.8(5) .
C23A C24A C25A 122.2(4) .
C23A C24A C47A 118.8(5) .
C25A C24A C47A 109.0(5) .
C24A C25A C8A 121.1(5) .
C24A C25A C26A 107.1(5) .
C8A C25A C26A 121.1(5) .
C27A C26A C25A 121.0(4) .
C27A C26A C48A 118.4(5) .
C25A C26A C48A 108.2(5) .
C51A C27A C26A 117.7(5) .
C51A C27A C28A 117.2(5) .
C26A C27A C28A 117.3(5) .
C29A C28A C27A 119.5(5) .
C29A C28A C9A 108.0(4) .
C27A C28A C9A 122.3(5) .
C28A C29A C30A 123.1(4) .
C28A C29A C11A 108.0(4) .
C30A C29A C11A 121.5(5) .
C31A C30A C29A 118.0(4) .
C31A C30A C52A 118.4(5) .
C29A C30A C52A 117.0(5) .
C30A C31A C32A 121.0(4) .
C30A C31A C55A 120.7(5) .
C32A C31A C55A 108.0(5) .
C33A C32A C12A 121.1(4) .
C33A C32A C31A 108.0(4) .
C12A C32A C31A 121.4(5) .
C34A C33A C32A 121.0(4) .
C34A C33A C56A 120.8(5) .
C32A C33A C56A 108.2(5) .
C33A C34A C35A 118.4(4) .
C33A C34A C14A 118.0(5) .
C35A C34A C14A 117.1(5) .
C36A C35A C34A 120.6(5) .
C36A C35A C58A 109.2(5) .
C34A C35A C58A 120.5(5) .
C16A C36A C35A 122.7(5) .
C16A C36A C37A 121.8(5) .
C35A C36A C37A 107.5(5) .
C38A C37A C59A 122.2(5) .
C38A C37A C36A 121.5(5) .
C59A C37A C36A 107.4(5) .
C37A C38A C39A 116.9(5) .
C37A C38A C62A 117.8(5) .
C39A C38A C62A 117.6(6) .
C40A C39A C38A 120.7(5) .
C40A C39A C17A 108.5(5) .
C38A C39A C17A 122.2(5) .
C39A C40A C41A 122.6(5) .
C39A C40A C19A 107.6(5) .
C41A C40A C19A 120.9(6) .
C42A C41A C40A 118.1(5) .
C42A C41A C63A 118.0(5) .
C40A C41A C63A 116.2(6) .
C41A C42A C43A 121.5(5) .
C41A C42A C66A 122.8(5) .
C43A C42A C66A 107.0(5) .
C20A C43A C44A 121.2(5) .
C20A C43A C42A 120.6(6) .
C44A C43A C42A 108.4(5) .
C23A C44A C43A 121.4(4) .
C23A C44A C45A 120.4(5) .
C43A C44A C45A 108.2(5) .
C46A C45A C66A 121.2(5) .
C46A C45A C44A 120.5(5) .
C66A C45A C44A 107.7(5) .
C45A C46A C47A 118.4(5) .
C45A C46A C68A 117.7(5) .
C47A C46A C68A 117.4(5) .
C46A C47A C48A 121.8(5) .
C46A C47A C24A 121.7(5) .
C48A C47A C24A 108.3(5) .
C49A C48A C47A 120.5(5) .
C49A C48A C26A 123.3(5) .
C47A C48A C26A 107.4(5) .
C48A C49A C50A 117.4(5) .
C48A C49A C69A 117.6(5) .
C50A C49A C69A 117.6(5) .
C49A C50A C51A 120.5(5) .
C49A C50A C76A 121.9(5) .
C51A C50A C76A 107.9(5) .
C52A C51A C27A 122.2(4) .
C52A C51A C50A 108.3(5) .
C27A C51A C50A 122.3(5) .
C51A C52A C30A 120.8(5) .
C51A C52A C53A 109.1(5) .
C30A C52A C53A 121.4(5) .
C54A C53A C52A 119.8(5) .
C54A C53A C76A 121.1(5) .
C52A C53A C76A 107.3(5) .
C53A C54A C55A 118.3(5) .
C53A C54A C77A 117.8(5) .
C55A C54A C77A 116.8(5) .
C54A C55A C56A 121.7(5) .
C54A C55A C31A 120.9(5) .
C56A C55A C31A 107.9(4) .
C57A C56A C55A 122.0(4) .
C57A C56A C33A 120.4(5) .
C55A C56A C33A 107.8(5) .
C58A C57A C56A 118.4(4) .
C58A C57A C78A 118.2(5) .
C56A C57A C78A 116.4(5) .
C57A C58A C59A 121.1(4) .
C57A C58A C35A 121.1(5) .
C59A C58A C35A 107.1(5) .
C60A C59A C58A 121.0(5) .
C60A C59A C37A 120.9(5) .
C58A C59A C37A 108.9(4) .
C61A C60A C59A 116.5(5) .
C61A C60A C79A 118.0(4) .
C59A C60A C79A 118.6(5) .
C60A C61A C80A 120.2(4) .
C60A C61A C62A 123.1(5) .
C80A C61A C62A 108.0(5) .
C38A C62A C63A 121.3(6) .
C38A C62A C61A 119.3(5) .
C63A C62A C61A 107.5(5) .
C62A C63A C64A 108.0(5) .
C62A C63A C41A 121.3(5) .
C64A C63A C41A 119.0(6) .
C80A C64A C65A 120.7(4) .
C80A C64A C63A 108.2(5) .
C65A C64A C63A 122.0(5) .
C66A C65A C67A 117.6(5) .
C66A C65A C64A 118.3(5) .
C67A C65A C64A 117.1(5) .
C65A C66A C45A 121.2(5) .
C65A C66A C42A 119.6(6) .
C45A C66A C42A 108.7(5) .
C65A C67A C68A 121.2(5) .
C65A C67A C71A 121.6(5) .
C68A C67A C71A 107.5(4) .
C69A C68A C67A 109.1(5) .
C69A C68A C46A 120.5(5) .
C67A C68A C46A 120.6(5) .
C68A C69A C49A 122.0(5) .
C68A C69A C70A 107.7(4) .
C49A C69A C70A 120.8(5) .
C75A C70A C69A 122.5(4) .
C75A C70A C71A 122.1(4) .
C69A C70A C71A 108.0(4) .
C72A C71A C70A 122.2(4) .
C72A C71A C67A 122.0(4) .
C70A C71A C67A 107.6(4) .
C71A C72A C80A 115.0(4) .
C71A C72A C73A 117.0(4) .
C80A C72A C73A 117.8(4) .
C72A C73A C74A 120.3(4) .
C72A C73A C79A 119.0(4) .
C74A C73A C79A 107.3(4) .
C77A C74A C75A 119.2(4) .
C77A C74A C73A 108.0(4) .
C75A C74A C73A 122.4(4) .
C70A C75A C76A 116.6(5) .
C70A C75A C74A 115.9(4) .
C76A C75A C74A 118.6(5) .
C75A C76A C53A 120.5(5) .
C75A C76A C50A 120.4(5) .
C53A C76A C50A 107.4(4) .
C78A C77A C74A 108.3(4) .
C78A C77A C54A 121.2(5) .
C74A C77A C54A 122.3(5) .
C77A C78A C79A 108.7(4) .
C77A C78A C57A 121.8(5) .
C79A C78A C57A 121.3(5) .
C60A C79A C78A 119.5(4) .
C60A C79A C73A 122.5(5) .
C78A C79A C73A 107.6(5) .
C64A C80A C61A 108.2(4) .
C64A C80A C72A 123.2(5) .
C61A C80A C72A 122.2(5) .
C14 N1 C13 108.5(3) .
C14 N1 C12 123.4(3) .
C13 N1 C12 128.1(3) .
C4 C2 C1 110.2(4) .
C4 C2 C3 112.3(4) .
C1 C2 C3 110.5(4) .
C14 N2 C15 108.4(4) .
C14 N2 C16 125.9(4) .
C15 N2 C16 125.7(4) .
C12 C4 C5 116.4(4) .
C12 C4 C2 122.0(4) .
C5 C4 C2 121.5(4) .
C6 C5 C4 121.1(4) .
C5 C6 C7 120.9(4) .
C6 C7 C8 120.8(4) .
C7 C8 C12 116.3(4) .
C7 C8 C9 121.8(4) .
C12 C8 C9 121.9(4) .
C8 C9 C11 112.5(4) .
C8 C9 C10 110.8(4) .
C11 C9 C10 109.5(4) .
C4 C12 C8 124.5(4) .
C4 C12 N1 117.7(4) .
C8 C12 N1 117.8(4) .
C15 C13 N1 105.9(3) .
N2 C14 N1 109.4(4) .
C13 C15 N2 107.8(4) .
C24 C16 C17 124.7(4) .
C24 C16 N2 117.9(4) .
C17 C16 N2 117.4(4) .
C16 C17 C21 116.2(5) .
C16 C17 C18 122.4(5) .
C21 C17 C18 121.3(5) .
C20 C18 C19 109.7(7) .
C20 C18 C17 112.4(5) .
C19 C18 C17 110.8(6) .
C22 C21 C17 121.2(5) .
C21 C22 C23 120.0(5) .
C22 C23 C24 121.3(5) .
C16 C24 C23 116.5(5) .
C16 C24 C25 123.7(4) .
C23 C24 C25 119.7(5) .
C26 C25 C24 111.9(5) .
C26 C25 C27 109.6(6) .
C24 C25 C27 111.3(5) .
S2 C1B S1 178.5(9) .
S3 C2B S3 180.0(2) 2_557
S4 C3B S5 177.5(8) .
Lu8 Lu1 Lu2 113.5(3) .
Lu8 Lu1 N1C 82.8(3) .
Lu2 Lu1 N1C 64.50(10) .
Lu8 Lu1 Lu7 76.9(3) .
Lu2 Lu1 Lu7 113.86(10) .
N1C Lu1 Lu7 51.93(11) .
Lu8 Lu1 Lu6 87.6(3) .
Lu2 Lu1 Lu6 106.76(8) .
N1C Lu1 Lu6 49.18(11) .
Lu7 Lu1 Lu6 11.14(7) .
Lu8 Lu1 Lu3 101.3(3) .
Lu2 Lu1 Lu3 24.20(4) .
N1C Lu1 Lu3 40.44(10) .
Lu7 Lu1 Lu3 91.24(8) .
Lu6 Lu1 Lu3 85.85(6) .
Lu8 Lu1 Lu9 92.8(3) .
Lu2 Lu1 Lu9 29.69(5) .
N1C Lu1 Lu9 37.43(10) .
Lu7 Lu1 Lu9 89.31(7) .
Lu6 Lu1 Lu9 85.41(6) .
Lu3 Lu1 Lu9 8.53(3) .
Lu8 Lu1 Lu5 77.5(3) .
Lu2 Lu1 Lu5 88.74(5) .
N1C Lu1 Lu5 25.13(9) .
Lu7 Lu1 Lu5 26.86(6) .
Lu6 Lu1 Lu5 25.97(5) .
Lu3 Lu1 Lu5 65.13(4) .
Lu9 Lu1 Lu5 62.56(4) .
Lu2 Lu9 N1C 60.83(11) .
Lu2 Lu9 Lu4 117.94(8) .
N1C Lu9 Lu4 58.47(11) .
Lu2 Lu9 Lu1 25.44(4) .
N1C Lu9 Lu1 37.75(11) .
Lu4 Lu9 Lu1 92.70(6) .
Lu2 Lu9 Lu8 32.46(6) .
N1C Lu9 Lu8 36.21(11) .
Lu4 Lu9 Lu8 87.02(7) .
Lu1 Lu9 Lu8 8.96(2) .
Lu2 Lu9 Lu5 86.80(5) .
N1C Lu9 Lu5 26.70(10) .
Lu4 Lu9 Lu5 36.42(3) .
Lu1 Lu9 Lu5 64.45(3) .
Lu8 Lu9 Lu5 62.37(4) .
Lu1 Lu8 Lu2 52.5(3) .
Lu1 Lu8 N1C 82.8(3) .
Lu2 Lu8 N1C 60.50(11) .
Lu1 Lu8 Lu7 91.0(3) .
Lu2 Lu8 Lu7 106.84(12) .
N1C Lu8 Lu7 53.02(12) .
Lu1 Lu8 Lu6 81.3(3) .
Lu2 Lu8 Lu6 98.07(10) .
N1C Lu8 Lu6 48.67(11) .
Lu7 Lu8 Lu6 10.25(7) .
Lu1 Lu8 Lu3 69.7(3) .
Lu2 Lu8 Lu3 25.68(4) .
N1C Lu8 Lu3 37.33(10) .
Lu7 Lu8 Lu3 89.06(9) .
Lu6 Lu8 Lu3 82.60(7) .
Lu1 Lu8 Lu9 78.3(3) .
Lu2 Lu8 Lu9 32.39(5) .
N1C Lu8 Lu9 35.91(10) .
Lu7 Lu8 Lu9 88.87(9) .
Lu6 Lu8 Lu9 83.67(7) .
Lu3 Lu8 Lu9 8.53(2) .
Lu1 Lu8 Lu5 94.4(3) .
Lu2 Lu8 Lu5 87.20(6) .
N1C Lu8 Lu5 27.48(10) .
Lu7 Lu8 Lu5 27.72(6) .
Lu6 Lu8 Lu5 27.45(5) .
Lu3 Lu8 Lu5 64.82(4) .
Lu9 Lu8 Lu5 62.86(5) .
Lu1 Lu8 Lu4 100.2(3) .
Lu2 Lu8 Lu4 65.48(5) .
N1C Lu8 Lu4 20.12(11) .
Lu7 Lu8 Lu4 62.91(7) .
Lu6 Lu8 Lu4 61.95(6) .
Lu3 Lu8 Lu4 39.80(4) .
Lu9 Lu8 Lu4 33.92(4) .
Lu5 Lu8 Lu4 35.26(2) .
Lu6 Lu7 Lu5 70.0(5) .
Lu6 Lu7 N1C 83.9(5) .
Lu5 Lu7 N1C 62.51(13) .
Lu6 Lu7 Lu8 115.3(6) .
Lu5 Lu7 Lu8 114.89(13) .
N1C Lu7 Lu8 54.58(14) .
Lu6 Lu7 Lu1 103.9(5) .
Lu5 Lu7 Lu1 115.89(11) .
N1C Lu7 Lu1 53.44(13) .
Lu8 Lu7 Lu1 12.07(4) .
Lu6 Lu7 Lu4 87.5(5) .
Lu5 Lu7 Lu4 35.74(6) .
N1C Lu7 Lu4 31.09(11) .
Lu8 Lu7 Lu4 79.30(8) .
Lu1 Lu7 Lu4 81.82(7) .
Lu6 Lu7 Lu2 87.2(5) .
Lu5 Lu7 Lu2 91.34(8) .
N1C Lu7 Lu2 29.59(11) .
Lu8 Lu7 Lu2 32.30(6) .
Lu1 Lu7 Lu2 26.23(4) .
Lu4 Lu7 Lu2 60.40(4) .
Lu1 Lu2 Lu3 131.73(7) .
Lu1 Lu2 Lu9 124.87(8) .
Lu3 Lu2 Lu9 13.26(6) .
Lu1 Lu2 Lu8 13.95(5) .
Lu3 Lu2 Lu8 124.44(9) .
Lu9 Lu2 Lu8 115.15(10) .
Lu1 Lu2 N1C 66.30(11) .
Lu3 Lu2 N1C 65.63(11) .
Lu9 Lu2 N1C 61.56(11) .
Lu8 Lu2 N1C 61.99(12) .
Lu1 Lu2 Lu7 39.92(8) .
Lu3 Lu2 Lu7 93.84(7) .
Lu9 Lu2 Lu7 90.93(7) .
Lu8 Lu2 Lu7 40.86(9) .
N1C Lu2 Lu7 29.41(11) .
Lu1 Lu2 Lu4 92.45(6) .
Lu3 Lu2 Lu4 40.36(6) .
Lu9 Lu2 Lu4 32.66(6) .
Lu8 Lu2 Lu4 84.08(8) .
N1C Lu2 Lu4 30.33(10) .
Lu7 Lu2 Lu4 59.46(5) .
Lu1 Lu2 Lu6 45.79(6) .
Lu3 Lu2 Lu6 90.40(6) .
Lu9 Lu2 Lu6 89.35(6) .
Lu8 Lu2 Lu6 48.52(6) .
N1C Lu2 Lu6 29.42(11) .
Lu7 Lu2 Lu6 8.56(5) .
Lu4 Lu2 Lu6 59.63(5) .
Lu2 Lu3 N1C 64.71(11) .
Lu2 Lu3 Lu4 113.20(7) .
N1C Lu3 Lu4 52.79(11) .
Lu2 Lu3 Lu1 24.07(4) .
N1C Lu3 Lu1 40.79(11) .
Lu4 Lu3 Lu1 89.96(5) .
Lu2 Lu3 Lu8 29.88(6) .
N1C Lu3 Lu8 37.63(11) .
Lu4 Lu3 Lu8 83.32(6) .
Lu1 Lu3 Lu8 8.96(3) .
Lu2 Lu3 Lu5 88.25(5) .
N1C Lu3 Lu5 24.44(10) .
Lu4 Lu3 Lu5 37.22(3) .
Lu1 Lu3 Lu5 64.77(3) .
Lu8 Lu3 Lu5 62.08(4) .
N1C Lu4 Lu9 58.00(10) .
N1C Lu4 Lu5 55.07(10) .
Lu9 Lu4 Lu5 109.27(6) .
N1C Lu4 Lu3 52.44(10) .
Lu9 Lu4 Lu3 9.02(5) .
Lu5 Lu4 Lu3 101.30(5) .
N1C Lu4 Lu7 30.48(10) .
Lu9 Lu4 Lu7 88.44(6) .
Lu5 Lu4 Lu7 28.30(7) .
Lu3 Lu4 Lu7 82.45(6) .
N1C Lu4 Lu6 30.44(10) .
Lu9 Lu4 Lu6 86.96(7) .
Lu5 Lu4 Lu6 24.80(4) .
Lu3 Lu4 Lu6 80.04(7) .
Lu7 Lu4 Lu6 8.61(5) .
N1C Lu4 Lu2 29.93(9) .
Lu9 Lu4 Lu2 29.40(4) .
Lu5 Lu4 Lu2 84.55(3) .
Lu3 Lu4 Lu2 26.44(3) .
Lu7 Lu4 Lu2 60.14(5) .
Lu6 Lu4 Lu2 60.25(5) .
N1C Lu4 Lu8 20.16(11) .
Lu9 Lu4 Lu8 59.06(6) .
Lu5 Lu4 Lu8 66.01(4) .
Lu3 Lu4 Lu8 56.88(5) .
Lu7 Lu4 Lu8 37.79(7) .
Lu6 Lu4 Lu8 42.22(5) .
Lu2 Lu4 Lu8 30.44(4) .
Lu6 Lu5 Lu7 16.57(9) .
Lu6 Lu5 N1C 65.17(12) .
Lu7 Lu5 N1C 62.97(13) .
Lu6 Lu5 Lu4 121.90(8) .
Lu7 Lu5 Lu4 115.96(12) .
N1C Lu5 Lu4 56.93(10) .
Lu6 Lu5 Lu8 45.26(7) .
Lu7 Lu5 Lu8 37.39(11) .
N1C Lu5 Lu8 28.21(10) .
Lu4 Lu5 Lu8 78.73(4) .
Lu6 Lu5 Lu9 90.60(9) .
Lu7 Lu5 Lu9 90.11(9) .
N1C Lu5 Lu9 27.20(10) .
Lu4 Lu5 Lu9 34.31(4) .
Lu8 Lu5 Lu9 54.77(5) .
Lu6 Lu5 Lu1 41.88(7) .
Lu7 Lu5 Lu1 37.25(9) .
N1C Lu5 Lu1 25.79(10) .
Lu4 Lu5 Lu1 80.44(4) .
Lu8 Lu5 Lu1 8.07(2) .
Lu9 Lu5 Lu1 52.99(4) .
Lu6 Lu5 Lu3 85.20(9) .
Lu7 Lu5 Lu3 86.48(9) .
N1C Lu5 Lu3 24.90(10) .
Lu4 Lu5 Lu3 41.48(4) .
Lu8 Lu5 Lu3 53.11(4) .
Lu9 Lu5 Lu3 7.656(18) .
Lu1 Lu5 Lu3 50.09(4) .
Lu7 Lu6 Lu5 93.4(5) .
Lu7 Lu6 N1C 81.2(5) .
Lu5 Lu6 N1C 63.92(12) .
Lu7 Lu6 Lu1 65.0(5) .
Lu5 Lu6 Lu1 112.15(9) .
N1C Lu6 Lu1 50.12(11) .
Lu7 Lu6 Lu8 54.4(5) .
Lu5 Lu6 Lu8 107.29(10) .
N1C Lu6 Lu8 49.58(12) .
Lu1 Lu6 Lu8 11.13(3) .
Lu7 Lu6 Lu4 83.9(5) .
Lu5 Lu6 Lu4 33.30(5) .
N1C Lu6 Lu4 30.83(11) .
Lu1 Lu6 Lu4 79.23(6) .
Lu8 Lu6 Lu4 75.83(6) .
Lu7 Lu6 Lu2 84.2(5) .
Lu5 Lu6 Lu2 92.76(8) .
N1C Lu6 Lu2 29.41(11) .
Lu1 Lu6 Lu2 27.44(4) .
Lu8 Lu6 Lu2 33.41(6) .
Lu4 Lu6 Lu2 60.12(4) .
Lu5 N1C Lu7 54.52(14) .
Lu5 N1C Lu2 167.3(2) .
Lu7 N1C Lu2 121.00(19) .
Lu5 N1C Lu6 50.91(11) .
Lu7 N1C Lu6 14.95(9) .
Lu2 N1C Lu6 121.17(19) .
Lu5 N1C Lu9 126.10(18) .
Lu7 N1C Lu9 176.8(2) .
Lu2 N1C Lu9 57.60(11) .
Lu6 N1C Lu9 162.2(2) .
Lu5 N1C Lu3 130.66(19) .
Lu7 N1C Lu3 163.0(2) .
Lu2 N1C Lu3 49.67(10) .
Lu6 N1C Lu3 150.4(2) .
Lu9 N1C Lu3 13.83(4) .
Lu5 N1C Lu4 68.00(11) .
Lu7 N1C Lu4 118.44(18) .
Lu2 N1C Lu4 119.74(16) .
Lu6 N1C Lu4 118.73(18) .
Lu9 N1C Lu4 63.54(12) .
Lu3 N1C Lu4 74.76(13) .
Lu5 N1C Lu8 124.31(18) .
Lu7 N1C Lu8 72.40(18) .
Lu2 N1C Lu8 57.50(12) .
Lu6 N1C Lu8 81.75(15) .
Lu9 N1C Lu8 107.89(18) .
Lu3 N1C Lu8 105.03(17) .
Lu4 N1C Lu8 139.7(2) .
Lu5 N1C Lu1 129.08(17) .
Lu7 N1C Lu1 74.63(16) .
Lu2 N1C Lu1 49.21(9) .
Lu6 N1C Lu1 80.70(14) .
Lu9 N1C Lu1 104.82(17) .
Lu3 N1C Lu1 98.77(16) .
Lu4 N1C Lu1 151.4(2) .
Lu8 N1C Lu1 14.43(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C6A 1.541(6) .
C1A C2A 1.546(6) .
C1A C10A 1.553(6) .
C2A C13A 1.428(6) .
C2A C3A 1.436(6) .
C3A C4A 1.445(6) .
C3A C15A 1.453(7) .
C4A C5A 1.442(7) .
C4A C18A 1.452(6) .
C5A C6A 1.433(6) .
C5A C21A 1.435(6) .
C6A C7A 1.431(6) .
C7A C8A 1.436(7) .
C7A C22A 1.436(7) .
C8A C9A 1.434(7) .
C8A C25A 1.448(7) .
C9A C10A 1.448(6) .
C9A C28A 1.462(7) .
C10A C11A 1.427(6) .
C11A C12A 1.427(7) .
C11A C29A 1.436(6) .
C12A C32A 1.427(6) .
C12A C13A 1.428(6) .
C13A C14A 1.424(7) .
C14A C15A 1.425(7) .
C14A C34A 1.431(7) .
C15A C16A 1.450(7) .
C16A C36A 1.418(8) .
C16A C17A 1.439(8) .
C17A C18A 1.449(8) .
C17A C39A 1.451(7) .
C18A C19A 1.439(8) .
C19A C20A 1.422(9) .
C19A C40A 1.449(8) .
C20A C43A 1.418(7) .
C20A C21A 1.421(7) .
C21A C22A 1.415(7) .
C22A C23A 1.421(6) .
C23A C24A 1.419(8) .
C23A C44A 1.424(8) .
C24A C25A 1.439(9) .
C24A C47A 1.441(7) .
C25A C26A 1.451(8) .
C26A C27A 1.434(8) .
C26A C48A 1.462(8) .
C27A C51A 1.434(7) .
C27A C28A 1.444(7) .
C28A C29A 1.421(8) .
C29A C30A 1.425(7) .
C30A C31A 1.404(8) .
C30A C52A 1.426(7) .
C31A C32A 1.432(7) .
C31A C55A 1.442(7) .
C32A C33A 1.426(8) .
C33A C34A 1.409(8) .
C33A C56A 1.443(6) .
C34A C35A 1.427(7) .
C35A C36A 1.426(8) .
C35A C58A 1.434(7) .
C36A C37A 1.447(7) .
C37A C38A 1.416(9) .
C37A C59A 1.437(8) .
C38A C39A 1.436(8) .
C38A C62A 1.437(7) .
C39A C40A 1.430(9) .
C40A C41A 1.436(7) .
C41A C42A 1.400(10) .
C41A C63A 1.450(9) .
C42A C43A 1.442(8) .
C42A C66A 1.447(8) .
C43A C44A 1.432(9) .
C44A C45A 1.440(7) .
C45A C46A 1.409(8) .
C45A C66A 1.429(9) .
C46A C47A 1.423(8) .
C46A C68A 1.434(7) .
C47A C48A 1.436(8) .
C48A C49A 1.416(7) .
C49A C50A 1.417(8) .
C49A C69A 1.431(7) .
C50A C51A 1.437(7) .
C50A C76A 1.456(8) .
C51A C52A 1.417(8) .
C52A C53A 1.442(7) .
C53A C54A 1.425(9) .
C53A C76A 1.449(8) .
C54A C55A 1.426(7) .
C54A C77A 1.442(7) .
C55A C56A 1.427(8) .
C56A C57A 1.424(8) .
C57A C58A 1.409(8) .
C57A C78A 1.443(7) .
C58A C59A 1.431(8) .
C59A C60A 1.431(7) .
C60A C61A 1.424(8) .
C60A C79A 1.435(7) .
C61A C80A 1.439(7) .
C61A C62A 1.443(8) .
C62A C63A 1.438(10) .
C63A C64A 1.444(7) .
C64A C80A 1.421(8) .
C64A C65A 1.427(8) .
C65A C66A 1.418(8) .
C65A C67A 1.422(7) .
C67A C68A 1.426(8) .
C67A C71A 1.439(7) .
C68A C69A 1.418(7) .
C69A C70A 1.436(7) .
C70A C75A 1.427(7) .
C70A C71A 1.437(7) .
C71A C72A 1.426(7) .
C72A C80A 1.444(6) .
C72A C73A 1.445(7) .
C73A C74A 1.449(7) .
C73A C79A 1.454(7) .
C74A C77A 1.440(7) .
C74A C75A 1.449(7) .
C75A C76A 1.447(7) .
C77A C78A 1.424(8) .
C78A C79A 1.440(7) .
C1 C2 1.534(7) .
N1 C14 1.334(5) .
N1 C13 1.396(5) .
N1 C12 1.449(5) .
C2 C4 1.518(6) .
C2 C3 1.541(8) .
N2 C14 1.326(5) .
N2 C15 1.380(5) .
N2 C16 1.451(5) .
C4 C12 1.389(6) .
C4 C5 1.392(6) .
C5 C6 1.381(7) .
C6 C7 1.381(7) .
C7 C8 1.395(6) .
C8 C12 1.404(6) .
C8 C9 1.512(6) .
C9 C11 1.525(7) .
C9 C10 1.537(7) .
C13 C15 1.366(6) .
C16 C24 1.376(7) .
C16 C17 1.393(6) .
C17 C21 1.393(7) .
C17 C18 1.528(8) .
C18 C20 1.496(10) .
C18 C19 1.525(9) .
C21 C22 1.379(9) .
C22 C23 1.380(8) .
C23 C24 1.390(7) .
C24 C25 1.519(7) .
C25 C26 1.517(8) .
C25 C27 1.529(10) .
S1 C1B 1.523(10) .
S2 C1B 1.473(10) .
S3 C2B 1.538(2) .
S4 C3B 1.512(11) .
S5 C3B 1.531(11) .
C2B S3 1.538(2) 2_557
Lu1 Lu8 0.5195(14) .
Lu1 Lu2 1.7103(15) .
Lu1 N1C 2.069(4) .
Lu1 Lu7 2.483(4) .
Lu1 Lu6 2.660(3) .
Lu1 Lu3 3.130(2) .
Lu1 Lu9 3.266(2) .
Lu1 Lu5 3.6906(15) .
Lu9 Lu2 1.972(2) .
Lu9 N1C 2.053(4) .
Lu9 Lu4 2.168(2) .
Lu9 Lu8 3.332(3) .
Lu9 Lu5 3.6302(19) .
Lu8 Lu2 1.976(2) .
Lu8 N1C 2.068(4) .
Lu8 Lu7 2.419(4) .
Lu8 Lu6 2.689(3) .
Lu8 Lu3 3.271(3) .
Lu8 Lu5 3.614(2) .
Lu8 Lu4 3.879(2) .
Lu7 Lu6 0.529(3) .
Lu7 Lu5 1.853(3) .
Lu7 N1C 2.027(4) .
Lu7 Lu4 3.515(3) .
Lu7 Lu2 3.539(3) .
Lu2 Lu3 1.7191(19) .
Lu2 N1C 2.039(4) .
Lu2 Lu4 3.5485(11) .
Lu2 Lu6 3.553(3) .
Lu3 N1C 2.054(4) .
Lu3 Lu4 2.500(2) .
Lu3 Lu5 3.7015(16) .
Lu4 N1C 2.064(4) .
Lu4 Lu5 2.2834(8) .
Lu4 Lu6 3.531(3) .
Lu5 Lu6 1.745(3) .
Lu5 N1C 2.019(4) .
Lu6 N1C 2.040(4) .
