#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/93/7009329.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_7009329
loop_
_publ_author_name
'Deacon, Glen B.'
'Feng, Tiecheng'
'Forsyth, Craig M.'
'Gitlits, Alex'
'Hockless, David C. R.'
'Shen, Qi'
'Skelton, Brian W.'
'White, Allan H.'
_publ_section_title
;
 A simple synthesis and a structural survey of homoleptic rare
 earth(III) 2,6-diphenylphenolates
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              961
_journal_paper_doi               10.1039/a910277i
_journal_year                    2000
_chemical_formula_analytical     C54_H39_Lu_O3
_chemical_formula_sum            'C54 H39 Lu O3'
_chemical_formula_weight         910.87
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             98-05-06
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                116.49(2)
_cell_angle_beta                 92.86(3)
_cell_angle_gamma                103.63(2)
_cell_formula_units_Z            2
_cell_length_a                   15.888(6)
_cell_length_b                   13.524(3)
_cell_length_c                   10.939(4)
_cell_measurement_temperature    293
_cell_volume                     2011.7(13)
_computing_cell_refinement       'Enraf-Nonius software'
_computing_data_collection       'Enraf-Nonius software'
_computing_data_reduction        xtal_DIFDAT_ABSORB_SORTRF_ADDREF
_computing_molecular_graphics    xtal
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       2theta/theta
_diffrn_radiation_detector       'single counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .048
_diffrn_reflns_av_sigmaI/netI    .104
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            .114700+05
_diffrn_reflns_reduction_process equatorial_monochr_Lp
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  3600
_exptl_absorpt_coefficient_mu    2.50
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       plate
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.184
_refine_diff_density_min         -.621
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.124
_refine_ls_goodness_of_fit_obs   1.136
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     523
_refine_ls_number_reflns         4705
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .082
_refine_ls_R_factor_obs          .041
_refine_ls_shift/esd_max         .093
_refine_ls_shift/esd_mean        .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .059
_refine_ls_wR_factor_obs         .048
_reflns_d_resolution_high        .841
_reflns_d_resolution_low         15.147
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              -16
_reflns_limit_l_max              12
_reflns_limit_l_min              -12
_reflns_number_observed          4705
_reflns_number_total             7068
_reflns_observed_criterion       refl_observed_if_I____>4.000_sigma(I___)
_cod_data_source_file            a910277i.txt
_cod_data_source_block           luodpp
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      p_-1
_cod_database_code               7009329
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Lu .27925(2) .20774(3) .22658(4) .03678(16) Uani ? ?
O1 .2299(3) .3277(4) .1980(5) .042(2) Uani ? ?
C11 .1871(5) .4048(6) .2732(8) .036(3) Uani ? ?
C12 .1657(5) .4084(6) .3967(8) .038(3) Uani ? ?
C13 .1241(6) .4881(7) .4779(9) .053(4) Uani ? ?
C14 .1034(6) .5622(7) .4363(10) .053(4) Uani ? ?
C15 .1224(6) .5562(7) .3134(10) .052(4) Uani ? ?
C16 .1626(5) .4769(6) .2279(9) .041(4) Uani ? ?
C121 .1858(5) .3193(7) .4283(8) .040(3) Uani ? ?
C122 .2637(5) .3429(7) .5130(8) .047(4) Uani ? ?
C123 .2857(6) .2536(8) .5266(9) .051(4) Uani ? ?
C124 .2321(6) .1445(8) .4581(10) .055(4) Uani ? ?
C125 .1530(6) .1177(7) .3746(10) .058(4) Uani ? ?
C126 .1304(5) .2053(8) .3582(10) .052(4) Uani ? ?
C161 .1785(6) .4703(7) .0925(10) .052(4) Uani ? ?
C162 .1081(7) .4415(8) -.0091(11) .071(5) Uani ? ?
C163 .1238(13) .4366(9) -.1359(13) .107(9) Uani ? ?
C164 .2083(17) .4647(17) -.1589(17) .149(13) Uani ? ?
C165 .2737(13) .4897(18) -.064(2) .159(13) Uani ? ?
C166 .2619(8) .4934(13) .0621(15) .105(8) Uani ? ?
O2 .4095(3) .2653(4) .3158(5) .038(2) Uani ? ?
C21 .4935(5) .2741(6) .3010(8) .039(3) Uani ? ?
C22 .5163(5) .2393(6) .1702(8) .041(3) Uani ? ?
C23 .6036(5) .2457(7) .1576(10) .054(4) Uani ? ?
C24 .6679(6) .2860(9) .2716(11) .063(5) Uani ? ?
C25 .6455(5) .3184(7) .4007(10) .050(4) Uani ? ?
C26 .5589(5) .3140(6) .4183(8) .039(3) Uani ? ?
C221 .4480(5) .1917(6) .0467(8) .039(3) Uani ? ?
C222 .3869(5) .2491(6) .0408(8) .040(3) Uani ? ?
C223 .3222(6) .2036(8) -.0761(10) .057(4) Uani ? ?
C224 .3173(7) .1005(9) -.1878(9) .065(5) Uani ? ?
C225 .3765(8) .0418(8) -.1839(10) .072(5) Uani ? ?
C226 .4411(6) .0875(7) -.0671(9) .055(4) Uani ? ?
C261 .5350(5) .3421(6) .5574(8) .041(3) Uani ? ?
C262 .5436(6) .2754(8) .6211(11) .062(5) Uani ? ?
C263 .5186(8) .2958(9) .7476(12) .082(6) Uani ? ?
C264 .4862(7) .3864(9) .8162(10) .068(5) Uani ? ?
C265 .4781(6) .4551(7) .7596(10) .054(4) Uani ? ?
C266 .5023(5) .4339(7) .6310(9) .048(4) Uani ? ?
O3 .2218(3) .0428(4) .0812(5) .044(2) Uani ? ?
C31 .1807(5) -.0705(6) .0088(8) .041(3) Uani ? ?
C32 .1980(5) -.1471(6) .0554(8) .043(3) Uani ? ?
C33 .1535(6) -.2650(7) -.0197(9) .053(4) Uani ? ?
C34 .0954(6) -.3077(7) -.1402(10) .057(4) Uani ? ?
C35 .0794(5) -.2335(7) -.1879(8) .046(4) Uani ? ?
C36 .1223(5) -.1140(6) -.1148(8) .039(3) Uani ? ?
C321 .2598(6) -.1066(7) .1852(9) .047(4) Uani ? ?
C322 .3434(6) -.0287(7) .2147(9) .047(4) Uani ? ?
C323 .4003(6) .0096(8) .3374(10) .060(4) Uani ? ?
C324 .3779(7) -.0283(8) .4274(11) .065(5) Uani ? ?
C325 .2978(8) -.1064(9) .3996(11) .069(5) Uani ? ?
C326 .2384(6) -.1458(7) .2782(10) .056(4) Uani ? ?
C361 .1019(5) -.0398(7) -.1720(9) .045(4) Uani ? ?
C362 .0796(6) .0609(8) -.0905(10) .060(4) Uani ? ?
C363 .0622(8) .1286(10) -.1433(15) .086(6) Uani ? ?
C364 .0666(8) .0997(13) -.279(2) .106(8) Uani ? ?
C365 .0854(8) -.0006(13) -.3617(14) .093(7) Uani ? ?
C366 .1030(6) -.0704(9) -.3113(10) .065(5) Uani ? ?
H13 .10752 .48960 .56334 .06900 Uiso ? ?
H14 .07772 .62128 .49526 .06800 Uiso ? ?
H15 .10643 .60821 .28265 .06500 Uiso ? ?
H122 .30296 .42160 .56320 .05700 Uiso ? ?
H123 .34128 .26982 .58230 .06300 Uiso ? ?
H124 .24790 .08370 .46992 .06700 Uiso ? ?
H125 .11386 .03922 .32836 .07300 Uiso ? ?
H126 .07458 .18705 .29782 .06600 Uiso ? ?
H23 .62004 .22122 .06519 .06800 Uiso ? ?
H24 .72888 .29269 .25988 .07500 Uiso ? ?
H25 .69008 .34394 .48054 .05900 Uiso ? ?
H222 .38971 .32219 .12054 .05100 Uiso ? ?
H223 .27988 .24561 -.07600 .06800 Uiso ? ?
H224 .27231 .06967 -.26977 .08100 Uiso ? ?
H225 .37314 -.03146 -.26304 .09100 Uiso ? ?
H226 .48309 .04606 -.06730 .06900 Uiso ? ?
H262 .56748 .21151 .57579 .07900 Uiso ? ?
H263 .52449 .24714 .78906 .10300 Uiso ? ?
H264 .46551 .39985 .90352 .08400 Uiso ? ?
H265 .45508 .51968 .80897 .06800 Uiso ? ?
H266 .49532 .48456 .59224 .06000 Uiso ? ?
H33 .16341 -.31705 .01448 .06600 Uiso ? ?
H34 .06607 -.38961 -.19138 .07000 Uiso ? ?
H35 .03671 -.26308 -.27249 .05700 Uiso ? ?
H322 .36052 -.00177 .14756 .05700 Uiso ? ?
H323 .45819 .06551 .35632 .07600 Uiso ? ?
H324 .41766 -.00027 .51213 .08000 Uiso ? ?
H325 .28315 -.13538 .46543 .08600 Uiso ? ?
H326 .18024 -.20236 .25952 .07300 Uiso ? ?
H362 .07412 .08012 .00580 .07700 Uiso ? ?
H363 .04619 .19949 -.08334 .10900 Uiso ? ?
H364 .05722 .15223 -.31305 .12900 Uiso ? ?
H365 .08506 -.02205 -.45969 .11900 Uiso ? ?
H366 .11672 -.14259 -.37202 .08900 Uiso ? ?
H162 .04592 .42362 .00858 .09200 Uiso ? ?
H163 .07159 .41379 -.20793 .13700 Uiso ? ?
H164 .21571 .45818 -.24851 .18700 Uiso ? ?
H165 .33349 .50958 -.08123 .18700 Uiso ? ?
H166 .31311 .51362 .13171 .12500 Uiso ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 108 .002 .002 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1
O ? 0 6 .008 .006 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1
H ? 0 78 0 0 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1
Lu ? 0 2 -.988 5.858 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Lu C11 17.7(2) . . . ?
O1 Lu C121 65.2(3) . . . ?
O1 Lu C122 83.2(3) . . . ?
O1 Lu C123 110.0(2) . . . ?
O1 Lu C124 121.0(3) . . . ?
O1 Lu C125 105.4(3) . . . ?
O1 Lu C126 78.1(3) . . . ?
O1 Lu O2 115.4(2) . . . ?
O1 Lu C222 79.0(2) . . . ?
O1 Lu O3 113.9(2) . . . ?
C11 Lu C121 47.6(3) . . . ?
C11 Lu C122 66.4(3) . . . ?
C11 Lu C123 92.8(3) . . . ?
C11 Lu C124 103.7(3) . . . ?
C11 Lu C125 90.7(3) . . . ?
C11 Lu C126 63.4(3) . . . ?
C11 Lu O2 115.38(18) . . . ?
C11 Lu C222 95.2(2) . . . ?
C11 Lu O3 120.9(2) . . . ?
C121 Lu C122 28.2(2) . . . ?
C121 Lu C123 48.6(3) . . . ?
C121 Lu C124 56.2(3) . . . ?
C121 Lu C125 49.5(3) . . . ?
C121 Lu C126 29.0(2) . . . ?
C121 Lu O2 108.2(2) . . . ?
C121 Lu C222 139.7(3) . . . ?
C121 Lu O3 119.0(2) . . . ?
C122 Lu C123 27.1(3) . . . ?
C122 Lu C124 46.9(3) . . . ?
C122 Lu C125 56.2(2) . . . ?
C122 Lu C126 49.7(2) . . . ?
C122 Lu O2 81.0(2) . . . ?
C122 Lu C222 134.9(2) . . . ?
C122 Lu O3 133.6(2) . . . ?
C123 Lu C124 25.4(2) . . . ?
C123 Lu C125 46.3(2) . . . ?
C123 Lu C126 55.9(3) . . . ?
C123 Lu O2 73.0(2) . . . ?
C123 Lu C222 142.3(2) . . . ?
C123 Lu O3 115.5(3) . . . ?
C124 Lu C125 26.2(3) . . . ?
C124 Lu C126 47.5(3) . . . ?
C124 Lu O2 89.3(3) . . . ?
C124 Lu C222 156.8(3) . . . ?
C124 Lu O3 90.4(2) . . . ?
C125 Lu C126 27.4(3) . . . ?
C125 Lu O2 115.5(3) . . . ?
C125 Lu C222 168.84(18) . . . ?
C125 Lu O3 77.5(2) . . . ?
C126 Lu O2 128.1(2) . . . ?
C126 Lu C222 155.6(3) . . . ?
C126 Lu O3 90.2(2) . . . ?
O2 Lu C222 70.2(2) . . . ?
O2 Lu O3 122.0(2) . . . ?
C222 Lu O3 91.4(2) . . . ?
Lu O1 C11 134.5(6) . . . ?
Lu C11 O1 27.8(4) . . . ?
Lu C11 C12 90.4(6) . . . ?
Lu C11 C16 149.6(6) . . . ?
O1 C11 C12 118.2(9) . . . ?
O1 C11 C16 121.8(8) . . . ?
C12 C11 C16 119.9(7) . . . ?
C11 C12 C13 119.8(9) . . . ?
C11 C12 C121 115.9(7) . . . ?
C13 C12 C121 124.3(9) . . . ?
C12 C13 C14 120.2(9) . . . ?
C12 C13 H13 120.1(11) . . . ?
C14 C13 H13 119.7(9) . . . ?
C13 C14 C15 119.7(9) . . . ?
C13 C14 H14 120.6(11) . . . ?
C15 C14 H14 119.7(11) . . . ?
C14 C15 C16 122.2(11) . . . ?
C14 C15 H15 119.6(9) . . . ?
C16 C15 H15 118.2(10) . . . ?
C11 C16 C15 118.1(9) . . . ?
C11 C16 C161 121.7(8) . . . ?
C15 C16 C161 120.2(10) . . . ?
Lu C121 C12 105.7(6) . . . ?
Lu C121 C122 80.3(5) . . . ?
Lu C121 C126 77.2(5) . . . ?
C12 C121 C122 121.3(7) . . . ?
C12 C121 C126 119.5(8) . . . ?
C122 C121 C126 118.8(9) . . . ?
Lu C122 C121 71.4(5) . . . ?
Lu C122 C123 82.5(5) . . . ?
Lu C122 H122 116.9(7) . . . ?
C121 C122 C123 119.8(7) . . . ?
C121 C122 H122 120.1(10) . . . ?
C123 C122 H122 120.1(8) . . . ?
Lu C123 C122 70.5(5) . . . ?
Lu C123 C124 78.9(6) . . . ?
Lu C123 H123 119.5(7) . . . ?
C122 C123 C124 120.8(9) . . . ?
C122 C123 H123 119.3(8) . . . ?
C124 C123 H123 119.8(11) . . . ?
Lu C124 C123 75.7(7) . . . ?
Lu C124 C125 73.7(7) . . . ?
Lu C124 H124 124.5(7) . . . ?
C123 C124 C125 121.2(11) . . . ?
C123 C124 H124 119.7(10) . . . ?
C125 C124 H124 119.0(8) . . . ?
Lu C125 C124 80.0(7) . . . ?
Lu C125 C126 69.1(6) . . . ?
Lu C125 H125 121.6(7) . . . ?
C124 C125 C126 118.9(8) . . . ?
C124 C125 H125 120.5(11) . . . ?
C126 C125 H125 120.6(10) . . . ?
Lu C126 C121 73.8(5) . . . ?
Lu C126 C125 83.4(6) . . . ?
Lu C126 H126 114.2(7) . . . ?
C121 C126 C125 120.5(8) . . . ?
C121 C126 H126 119.9(11) . . . ?
C125 C126 H126 119.6(8) . . . ?
C16 C161 C162 119.9(9) . . . ?
C16 C161 C166 122.7(10) . . . ?
C162 C161 C166 117.4(12) . . . ?
C161 C162 C163 119.6(12) . . . ?
C161 C162 H162 120.0(12) . . . ?
C163 C162 H162 120.4(13) . . . ?
C162 C163 C164 120.7(15) . . . ?
C162 C163 H163 117.6(17) . . . ?
C164 C163 H163 121.6(16) . . . ?
C163 C164 C165 119(2) . . . ?
C163 C164 H164 118(2) . . . ?
C165 C164 H164 123(3) . . . ?
C164 C165 C166 122(2) . . . ?
C164 C165 H165 119(2) . . . ?
C166 C165 H165 119(2) . . . ?
C161 C166 C165 120.6(14) . . . ?
C161 C166 H166 119.3(16) . . . ?
C165 C166 H166 120.1(15) . . . ?
Lu O2 C21 149.1(5) . . . ?
O2 C21 C22 120.3(7) . . . ?
O2 C21 C26 119.7(8) . . . ?
C22 C21 C26 119.9(7) . . . ?
C21 C22 C23 118.9(8) . . . ?
C21 C22 C221 120.3(7) . . . ?
C23 C22 C221 120.8(8) . . . ?
C22 C23 C24 121.6(9) . . . ?
C22 C23 H23 119.2(9) . . . ?
C24 C23 H23 119.2(9) . . . ?
C23 C24 C25 119.8(8) . . . ?
C23 C24 H24 119.6(11) . . . ?
C25 C24 H24 120.7(10) . . . ?
C24 C25 C26 120.7(8) . . . ?
C24 C25 H25 120.1(8) . . . ?
C26 C25 H25 119.3(9) . . . ?
C21 C26 C25 119.2(8) . . . ?
C21 C26 C261 120.9(7) . . . ?
C25 C26 C261 119.8(8) . . . ?
C22 C221 C222 121.5(6) . . . ?
C22 C221 C226 121.2(9) . . . ?
C222 C221 C226 117.3(8) . . . ?
Lu C222 C221 99.4(6) . . . ?
Lu C222 C223 99.3(6) . . . ?
Lu C222 H222 70.4(5) . . . ?
C221 C222 C223 121.4(7) . . . ?
C221 C222 H222 118.9(8) . . . ?
C223 C222 H222 119.7(9) . . . ?
C222 C223 C224 120.1(10) . . . ?
C222 C223 H223 119.1(8) . . . ?
C224 C223 H223 120.8(9) . . . ?
C223 C224 C225 119.6(9) . . . ?
C223 C224 H224 119.7(12) . . . ?
C225 C224 H224 120.8(9) . . . ?
C224 C225 C226 120.2(8) . . . ?
C224 C225 H225 119.8(10) . . . ?
C226 C225 H225 120.0(12) . . . ?
C221 C226 C225 121.5(10) . . . ?
C221 C226 H226 119.5(8) . . . ?
C225 C226 H226 119.0(8) . . . ?
C26 C261 C262 121.2(8) . . . ?
C26 C261 C266 123.2(10) . . . ?
C262 C261 C266 115.6(9) . . . ?
C261 C262 C263 122.9(10) . . . ?
C261 C262 H262 119.3(11) . . . ?
C263 C262 H262 117.8(13) . . . ?
C262 C263 C264 119.7(13) . . . ?
C262 C263 H263 121.2(12) . . . ?
C264 C263 H263 119.1(12) . . . ?
C263 C264 C265 119.6(11) . . . ?
C263 C264 H264 120.8(14) . . . ?
C265 C264 H264 119.5(11) . . . ?
C264 C265 C266 120.8(9) . . . ?
C264 C265 H265 119.3(10) . . . ?
C266 C265 H265 119.8(11) . . . ?
C261 C266 C265 121.3(10) . . . ?
C261 C266 H266 119.5(10) . . . ?
C265 C266 H266 119.2(9) . . . ?
Lu O3 C31 167.4(6) . . . ?
O3 C31 C32 120.2(7) . . . ?
O3 C31 C36 120.2(9) . . . ?
C32 C31 C36 119.6(6) . . . ?
C31 C32 C33 119.7(8) . . . ?
C31 C32 C321 122.2(6) . . . ?
C33 C32 C321 118.0(9) . . . ?
C32 C33 C34 120.8(10) . . . ?
C32 C33 H33 119.8(9) . . . ?
C34 C33 H33 119.5(7) . . . ?
C33 C34 C35 119.8(7) . . . ?
C33 C34 H34 119.5(11) . . . ?
C35 C34 H34 120.7(9) . . . ?
C34 C35 C36 121.3(8) . . . ?
C34 C35 H35 120.3(7) . . . ?
C36 C35 H35 118.4(10) . . . ?
C31 C36 C35 118.8(9) . . . ?
C31 C36 C361 122.9(6) . . . ?
C35 C36 C361 118.3(7) . . . ?
C32 C321 C322 120.9(9) . . . ?
C32 C321 C326 121.2(7) . . . ?
C322 C321 C326 117.9(9) . . . ?
C321 C322 C323 120.3(10) . . . ?
C321 C322 H322 118.9(9) . . . ?
C323 C322 H322 120.9(8) . . . ?
C322 C323 C324 120.9(9) . . . ?
C322 C323 H323 118.6(12) . . . ?
C324 C323 H323 120.5(10) . . . ?
C323 C324 C325 119.9(10) . . . ?
C323 C324 H324 119.8(10) . . . ?
C325 C324 H324 120.3(13) . . . ?
C324 C325 C326 120.9(12) . . . ?
C324 C325 H325 118.8(11) . . . ?
C326 C325 H325 120.3(10) . . . ?
C321 C326 C325 120.1(9) . . . ?
C321 C326 H326 119.9(9) . . . ?
C325 C326 H326 120.0(12) . . . ?
C36 C361 C362 122.0(9) . . . ?
C36 C361 C366 120.2(8) . . . ?
C362 C361 C366 117.8(11) . . . ?
C361 C362 C363 121.4(11) . . . ?
C361 C362 H362 118.5(12) . . . ?
C363 C362 H362 120.0(10) . . . ?
C362 C363 C364 120.2(12) . . . ?
C362 C363 H363 119.9(15) . . . ?
C364 C363 H363 120.0(17) . . . ?
C363 C364 C365 119(2) . . . ?
C363 C364 H364 118.5(14) . . . ?
C365 C364 H364 122(2) . . . ?
C364 C365 C366 121.7(15) . . . ?
C364 C365 H365 118(2) . . . ?
C366 C365 H365 120.1(14) . . . ?
C361 C366 C365 119.5(10) . . . ?
C361 C366 H366 119.5(13) . . . ?
C365 C366 H366 121.0(11) . . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu O1 2.090(7) . . ?
Lu C11 3.196(9) . . ?
Lu C121 2.787(8) . . ?
Lu C122 2.898(8) . . ?
Lu C123 3.048(10) . . ?
Lu C124 3.087(12) . . ?
Lu C125 3.009(11) . . ?
Lu C126 2.831(9) . . ?
Lu O2 2.049(5) . . ?
Lu C222 2.877(9) . . ?
Lu O3 2.017(4) . . ?
O1 C11 1.362(9) . . ?
C11 C12 1.393(13) . . ?
C11 C16 1.392(14) . . ?
C12 C13 1.389(12) . . ?
C12 C121 1.487(14) . . ?
C13 C14 1.366(17) . . ?
C13 H13 .977(10) . . ?
C14 C15 1.363(16) . . ?
C14 H14 .970(9) . . ?
C15 C16 1.385(12) . . ?
C15 H15 .980(12) . . ?
C16 C161 1.482(15) . . ?
C121 C122 1.390(12) . . ?
C121 C126 1.407(10) . . ?
C122 C123 1.399(16) . . ?
C122 H122 .977(7) . . ?
C123 C124 1.350(11) . . ?
C123 H123 .967(9) . . ?
C124 C125 1.386(14) . . ?
C124 H124 .971(12) . . ?
C125 C126 1.396(17) . . ?
C125 H125 .974(8) . . ?
C126 H126 .988(9) . . ?
C161 C162 1.387(15) . . ?
C161 C166 1.379(17) . . ?
C162 C163 1.40(2) . . ?
C162 H162 1.010(11) . . ?
C163 C164 1.37(3) . . ?
C163 H163 1.001(17) . . ?
C164 C165 1.30(3) . . ?
C164 H164 .96(2) . . ?
C165 C166 1.38(3) . . ?
C165 H165 .97(2) . . ?
C166 H166 .982(14) . . ?
O2 C21 1.337(10) . . ?
C21 C22 1.390(12) . . ?
C21 C26 1.415(11) . . ?
C22 C23 1.387(12) . . ?
C22 C221 1.471(11) . . ?
C23 C24 1.378(14) . . ?
C23 H23 .984(10) . . ?
C24 C25 1.373(15) . . ?
C24 H24 .972(9) . . ?
C25 C26 1.390(12) . . ?
C25 H25 .968(9) . . ?
C26 C261 1.488(13) . . ?
C221 C222 1.393(13) . . ?
C221 C226 1.377(10) . . ?
C222 C223 1.393(12) . . ?
C222 H222 .973(7) . . ?
C223 C224 1.365(12) . . ?
C223 H223 .977(11) . . ?
C224 C225 1.377(19) . . ?
C224 H224 .974(10) . . ?
C225 C226 1.391(14) . . ?
C225 H225 .969(9) . . ?
C226 H226 .967(11) . . ?
C261 C262 1.388(17) . . ?
C261 C266 1.384(12) . . ?
C262 C263 1.384(18) . . ?
C262 H262 .963(10) . . ?
C263 C264 1.358(17) . . ?
C263 H263 .969(16) . . ?
C264 C265 1.352(18) . . ?
C264 H264 .978(11) . . ?
C265 C266 1.398(15) . . ?
C265 H265 .968(9) . . ?
C266 H266 .975(11) . . ?
O3 C31 1.340(8) . . ?
C31 C32 1.415(15) . . ?
C31 C36 1.394(11) . . ?
C32 C33 1.399(10) . . ?
C32 C321 1.482(12) . . ?
C33 C34 1.369(14) . . ?
C33 H33 .970(12) . . ?
C34 C35 1.384(16) . . ?
C34 H34 .967(7) . . ?
C35 C36 1.411(10) . . ?
C35 H35 .978(8) . . ?
C36 C361 1.481(15) . . ?
C321 C322 1.405(11) . . ?
C321 C326 1.365(16) . . ?
C322 C323 1.388(14) . . ?
C322 H322 .978(11) . . ?
C323 C324 1.326(19) . . ?
C323 H323 .987(9) . . ?
C324 C325 1.367(15) . . ?
C324 H324 .958(11) . . ?
C325 C326 1.394(15) . . ?
C325 H325 .976(14) . . ?
C326 H326 .995(9) . . ?
C361 C362 1.397(13) . . ?
C361 C366 1.392(15) . . ?
C362 C363 1.35(2) . . ?
C362 H362 .980(11) . . ?
C363 C364 1.37(3) . . ?
C363 H363 .993(12) . . ?
C364 C365 1.37(2) . . ?
C364 H364 .97(2) . . ?
C365 C366 1.36(2) . . ?
C365 H365 .976(15) . . ?
C366 H366 .989(10) . . ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Lu C12 3.496(8) . . ?
Lu C21 3.269(8) . . ?
Lu C22 3.802(8) . . ?
Lu C221 3.395(8) . . ?
Lu C223 3.393(12) . . ?
Lu C31 3.338(6) . . ?
Lu C32 4.127(8) . . ?
Lu C321 4.003(10) . . ?
Lu C322 3.529(11) . . ?
Lu C323 4.177(13) . . ?
Lu C362 3.978(9) . . ?
Lu H122 3.4516(10) . . ?
Lu H123 3.6236(14) . . ?
Lu H125 3.6155(8) . . ?
Lu H126 3.3583(12) . . ?
Lu H222 2.7103(7) . . ?
Lu H223 3.5681(13) . . ?
Lu H322 3.1770(8) . . ?
Lu H362 3.5041(11) . . ?
O1 C12 2.364(10) . . ?
O1 C16 2.406(11) . . ?
O1 C121 2.691(12) . . ?
O1 C161 2.891(14) . . ?
C11 C13 2.406(12) . . ?
C11 C14 2.768(12) . . ?
C11 C15 2.381(14) . . ?
C11 C121 2.441(15) . . ?
C11 C161 2.510(16) . . ?
C12 C14 2.389(14) . . ?
C12 C15 2.740(15) . . ?
C12 C16 2.410(15) . . ?
C12 C122 2.508(14) . . ?
C12 C126 2.500(13) . . ?
C12 H13 2.060(8) . . ?
C13 C15 2.360(17) . . ?
C13 C16 2.778(14) . . ?
C13 C121 2.544(14) . . ?
C13 H14 2.038(11) . . ?
C14 C16 2.406(13) . . ?
C14 H13 2.035(12) . . ?
C14 H15 2.034(12) . . ?
C15 C161 2.486(14) . . ?
C15 H14 2.028(10) . . ?
C16 C162 2.484(16) . . ?
C16 C166 2.512(19) . . ?
C16 H15 2.039(9) . . ?
C121 C123 2.412(15) . . ?
C121 C124 2.780(16) . . ?
C121 C125 2.433(13) . . ?
C121 H122 2.061(7) . . ?
C121 H126 2.083(6) . . ?
C122 C124 2.389(14) . . ?
C122 C125 2.784(10) . . ?
C122 C126 2.406(10) . . ?
C122 H123 2.053(11) . . ?
C123 C125 2.384(11) . . ?
C123 C126 2.761(13) . . ?
C123 H122 2.070(11) . . ?
C123 H124 2.016(10) . . ?
C124 C126 2.395(17) . . ?
C124 H123 2.013(8) . . ?
C124 H125 2.059(8) . . ?
C125 H124 2.042(12) . . ?
C125 H126 2.070(12) . . ?
C126 H125 2.069(11) . . ?
C161 C163 2.406(18) . . ?
C161 C164 2.78(2) . . ?
C161 C165 2.40(3) . . ?
C161 H162 2.084(10) . . ?
C161 H166 2.047(10) . . ?
C162 C164 2.41(3) . . ?
C162 C165 2.72(2) . . ?
C162 C166 2.363(17) . . ?
C162 H163 2.062(13) . . ?
C163 C165 2.30(3) . . ?
C163 C166 2.71(2) . . ?
C163 H162 2.098(17) . . ?
C163 H164 2.008(18) . . ?
C164 C166 2.35(3) . . ?
C164 H163 2.08(3) . . ?
C164 H165 1.96(3) . . ?
C165 H164 1.99(2) . . ?
C165 H166 2.06(2) . . ?
C166 H165 2.041(17) . . ?
O2 C22 2.365(10) . . ?
O2 C26 2.380(9) . . ?
O2 C221 2.808(10) . . ?
O2 C222 2.914(11) . . ?
O2 C261 2.844(10) . . ?
C21 C23 2.391(13) . . ?
C21 C24 2.781(12) . . ?
C21 C25 2.419(11) . . ?
C21 C221 2.481(12) . . ?
C21 C261 2.525(12) . . ?
C22 C24 2.414(12) . . ?
C22 C25 2.786(12) . . ?
C22 C26 2.428(12) . . ?
C22 C222 2.499(13) . . ?
C22 C226 2.482(10) . . ?
C22 H23 2.056(8) . . ?
C23 C25 2.380(14) . . ?
C23 C26 2.766(13) . . ?
C23 C221 2.485(11) . . ?
C23 H24 2.041(9) . . ?
C24 C26 2.401(14) . . ?
C24 H23 2.048(11) . . ?
C24 H25 2.038(12) . . ?
C25 C261 2.490(13) . . ?
C25 H24 2.047(9) . . ?
C26 C262 2.505(17) . . ?
C26 C266 2.526(12) . . ?
C26 H25 2.046(8) . . ?
C221 C223 2.429(14) . . ?
C221 C224 2.803(12) . . ?
C221 C225 2.415(10) . . ?
C221 H222 2.048(9) . . ?
C221 H226 2.035(8) . . ?
C222 C224 2.390(10) . . ?
C222 C225 2.742(11) . . ?
C222 C226 2.365(13) . . ?
C222 H223 2.054(9) . . ?
C223 C225 2.369(16) . . ?
C223 C226 2.749(16) . . ?
C223 H222 2.057(8) . . ?
C223 H224 2.032(8) . . ?
C224 C226 2.399(16) . . ?
C224 H223 2.045(11) . . ?
C224 H225 2.039(12) . . ?
C225 H224 2.054(13) . . ?
C225 H226 2.043(12) . . ?
C226 H225 2.055(7) . . ?
C261 C263 2.435(18) . . ?
C261 C264 2.811(14) . . ?
C261 C265 2.425(12) . . ?
C261 H262 2.040(10) . . ?
C261 H266 2.048(9) . . ?
C262 C264 2.371(14) . . ?
C262 C265 2.712(14) . . ?
C262 C266 2.346(16) . . ?
C262 H263 2.060(13) . . ?
C263 C265 2.342(18) . . ?
C263 C266 2.74(2) . . ?
C263 H262 2.022(12) . . ?
C263 H264 2.040(12) . . ?
C264 C266 2.392(17) . . ?
C264 H263 2.016(13) . . ?
C264 H265 2.011(14) . . ?
C265 H264 2.022(12) . . ?
C265 H266 2.058(12) . . ?
C266 H265 2.058(9) . . ?
O3 C32 2.388(11) . . ?
O3 C36 2.371(7) . . ?
O3 C321 2.880(13) . . ?
O3 C322 2.942(13) . . ?
O3 C361 2.874(10) . . ?
O3 C362 2.990(13) . . ?
C31 C33 2.434(13) . . ?
C31 C34 2.802(10) . . ?
C31 C35 2.414(9) . . ?
C31 C321 2.536(15) . . ?
C31 C361 2.526(14) . . ?
C32 C34 2.406(9) . . ?
C32 C35 2.772(12) . . ?
C32 C36 2.427(14) . . ?
C32 C322 2.511(10) . . ?
C32 C326 2.480(15) . . ?
C32 H33 2.060(9) . . ?
C33 C35 2.381(15) . . ?
C33 C36 2.797(15) . . ?
C33 C321 2.470(10) . . ?
C33 C326 2.981(13) . . ?
C33 H34 2.028(7) . . ?
C34 C36 2.436(13) . . ?
C34 H33 2.030(12) . . ?
C34 H35 2.058(12) . . ?
C35 C361 2.484(14) . . ?
C35 H34 2.054(10) . . ?
C36 C362 2.517(15) . . ?
C36 C366 2.492(17) . . ?
C36 H35 2.064(6) . . ?
C321 C323 2.422(11) . . ?
C321 C324 2.779(14) . . ?
C321 C325 2.390(17) . . ?
C321 H322 2.063(9) . . ?
C321 H326 2.051(10) . . ?
C322 C324 2.362(17) . . ?
C322 C325 2.721(18) . . ?
C322 C326 2.373(15) . . ?
C322 H323 2.052(8) . . ?
C323 C325 2.331(17) . . ?
C323 C326 2.743(12) . . ?
C323 H322 2.068(12) . . ?
C323 H324 1.985(13) . . ?
C324 C326 2.401(12) . . ?
C324 H323 2.015(13) . . ?
C324 H325 2.027(12) . . ?
C325 H324 2.026(10) . . ?
C325 H326 2.078(10) . . ?
C326 H325 2.066(11) . . ?
C361 C363 2.396(18) . . ?
C361 C364 2.76(3) . . ?
C361 C365 2.38(2) . . ?
C361 H362 2.053(8) . . ?
C361 H366 2.066(8) . . ?
C362 C364 2.35(3) . . ?
C362 C365 2.714(18) . . ?
C362 C366 2.388(13) . . ?
C362 H363 2.035(12) . . ?
C363 C365 2.359(18) . . ?
C363 C366 2.751(16) . . ?
C363 H362 2.027(18) . . ?
C363 H364 2.021(18) . . ?
C364 C366 2.38(2) . . ?
C364 H363 2.051(18) . . ?
C364 H365 2.021(16) . . ?
C365 H364 2.057(18) . . ?
C365 H366 2.052(19) . . ?
C366 H365 2.033(14) . . ?
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
? ? ? ? ? ? ? ? ? ?
