#------------------------------------------------------------------------------
#$Date: 2023-12-24 01:55:46 +0100 (Sun 24 de Dec de 2023) $
#$Revision: 288539 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/93/7009328.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_7009328
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_sum            'C54 H39 La O3'
_chemical_formula_weight         874.81
_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             98-11-20
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                95.79(3)
_cell_angle_beta                 104.77(3)
_cell_angle_gamma                102.13(3)
_cell_formula_units_Z            2
_cell_length_a                   15.703(6)
_cell_length_b                   13.537(5)
_cell_length_c                   10.391(3)
_cell_measurement_temperature    293
_cell_volume                     2060.1(13)
_computing_cell_refinement       'Enraf NONIUS software'
_computing_data_collection       'Enraf NONIUS software'
_computing_data_reduction        xtal_DIFDAT_SORTRF_ADDREF_ABSORB
_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_sigmaI/netI    0
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7232
_diffrn_reflns_reduction_process equatorial_monochr_Lp
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    1.08
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_description       prism
_exptl_crystal_F_000             887.87
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         .844
_refine_diff_density_min         -.548
_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   1.186
_refine_ls_goodness_of_fit_obs   1.282
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     523
_refine_ls_number_reflns         4192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .094
_refine_ls_R_factor_obs          .044
_refine_ls_shift/esd_max         .023
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .048
_refine_ls_wR_factor_obs         .039
_reflns_d_resolution_high        .842
_reflns_d_resolution_low         14.721
_reflns_limit_h_max              17
_reflns_limit_h_min              -18
_reflns_limit_k_max              15
_reflns_limit_k_min              -16
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_observed          4192
_reflns_number_total             7232
_reflns_observed_criterion       refl_observed_if_I____>3.000_sigma(I___)
_cod_data_source_file            a910277i.txt
_cod_data_source_block           ladpp2
_cod_original_sg_symbol_Hall     -P_1
_cod_original_formula_sum        'C54 H39 O3 La1'
_cod_database_code               7009328
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
La .78674(3) .69576(3) .52781(5) .0450(2) Uani ? ?
O1 .6975(3) .5376(3) .4986(4) .057(2) Uani ? ?
C11 .6663(4) .4669(5) .5675(7) .046(3) Uani ? ?
C12 .7005(4) .4836(5) .7079(7) .048(3) Uani ? ?
C121 .7713(4) .5806(5) .7681(6) .046(3) Uani ? ?
C122 .7492(4) .6700(6) .8086(7) .057(4) Uani ? ?
C123 .8138(5) .7613(6) .8478(7) .064(4) Uani ? ?
C124 .9017(5) .7664(6) .8464(7) .061(4) Uani ? ?
C125 .9256(4) .6797(6) .8062(7) .061(4) Uani ? ?
C126 .8621(5) .5866(5) .7685(7) .057(4) Uani ? ?
C13 .6683(5) .4127(5) .7810(7) .058(4) Uani ? ?
C14 .6039(5) .3233(6) .7184(8) .065(4) Uani ? ?
C15 .5707(4) .3079(5) .5789(8) .060(4) Uani ? ?
C16 .6014(4) .3749(5) .5004(7) .048(3) Uani ? ?
C161 .5685(5) .3577(5) .3517(8) .052(4) Uani ? ?
C162 .5959(6) .2876(6) .2758(9) .081(5) Uani ? ?
C163 .5684(7) .2736(7) .1357(11) .100(6) Uani ? ?
C164 .5134(6) .3259(8) .0720(9) .091(6) Uani ? ?
C165 .4838(5) .3943(8) .1412(11) .085(6) Uani ? ?
C166 .5109(5) .4096(6) .2830(9) .068(4) Uani ? ?
O2 .7158(3) .8207(3) .5484(4) .050(2) Uani ? ?
C21 .6701(4) .8804(5) .4795(7) .042(3) Uani ? ?
C22 .6509(4) .8635(5) .3366(7) .042(3) Uani ? ?
C221 .6853(4) .7827(5) .2757(6) .043(3) Uani ? ?
C222 .6440(5) .6801(6) .2599(7) .056(4) Uani ? ?
C223 .6796(5) .6061(5) .2090(7) .058(4) Uani ? ?
C224 .7585(5) .6337(6) .1701(7) .061(4) Uani ? ?
C225 .8001(5) .7338(7) .1860(8) .069(5) Uani ? ?
C226 .7651(5) .8096(5) .2361(7) .062(4) Uani ? ?
C23 .6048(4) .9238(5) .2626(7) .056(4) Uani ? ?
C24 .5774(5) 1.0026(6) .3208(8) .062(4) Uani ? ?
C25 .5983(5) 1.0190(5) .4607(8) .059(4) Uani ? ?
C26 .6423(4) .9601(5) .5417(7) .043(3) Uani ? ?
C261 .6593(4) .9801(5) .6917(7) .052(4) Uani ? ?
C262 .6864(6) 1.0784(6) .7599(9) .081(5) Uani ? ?
C263 .6986(7) 1.0985(7) .8965(11) .106(6) Uani ? ?
C264 .6781(6) 1.0239(8) .9654(8) .090(5) Uani ? ?
C265 .6506(5) .9239(7) .9005(9) .074(5) Uani ? ?
C266 .6404(5) .9040(6) .7624(8) .060(4) Uani ? ?
O3 .9199(3) .7058(3) .4904(4) .054(2) Uani ? ?
C31 1.0048(4) .7305(5) .4796(7) .051(4) Uani ? ?
C32 1.0664(5) .8198(5) .5585(7) .053(4) Uani ? ?
C321 1.0386(5) .8910(5) .6474(8) .059(4) Uani ? ?
C322 .9605(6) .9252(6) .6030(7) .069(4) Uani ? ?
C323 .9363(7) .9966(7) .6832(11) .089(6) Uani ? ?
C324 .9940(9) 1.0322(7) .8147(13) .106(7) Uani ? ?
C325 1.0693(8) 1.0002(8) .8609(10) .098(6) Uani ? ?
C326 1.0923(5) .9300(6) .7791(9) .079(5) Uani ? ?
C33 1.1559(5) .8395(6) .5501(7) .063(4) Uani ? ?
C34 1.1814(5) .7766(6) .4639(9) .068(4) Uani ? ?
C35 1.1199(5) .6929(6) .3827(8) .064(4) Uani ? ?
C36 1.0305(4) .6660(5) .3898(7) .050(4) Uani ? ?
C361 .9663(4) .5725(5) .3037(7) .052(4) Uani ? ?
C362 .9135(5) .5013(6) .3560(7) .060(4) Uani ? ?
C363 .8558(5) .4126(6) .2734(10) .075(5) Uani ? ?
C364 .8478(6) .3954(7) .1388(10) .088(5) Uani ? ?
C365 .8997(6) .4660(8) .0870(8) .079(5) Uani ? ?
C366 .9581(5) .5542(6) .1663(8) .062(4) Uani ? ?
H122 .68446 .66044 .80093 .04428 Uiso ? ?
H123 .79611 .82909 .85973 .05986 Uiso ? ?
H124 .94267 .82905 .86228 .04809 Uiso ? ?
H125 .98097 .67609 .80320 .07217 Uiso ? ?
H126 .87881 .52129 .73151 .06513 Uiso ? ?
H13 .69399 .42284 .87290 .02791 Uiso ? ?
H14 .58173 .27651 .76673 .05101 Uiso ? ?
H15 .53520 .25267 .53001 .05085 Uiso ? ?
H162 .64335 .24874 .32854 .06135 Uiso ? ?
H163 .59649 .23249 .10738 .07674 Uiso ? ?
H164 .48961 .31703 -.02486 .10952 Uiso ? ?
H165 .44553 .42840 .10791 .05748 Uiso ? ?
H166 .49414 .46286 .31926 .07725 Uiso ? ?
H222 .59745 .66454 .28385 .05817 Uiso ? ?
H223 .65243 .53457 .19574 .04145 Uiso ? ?
H224 .78893 .57679 .14675 .07162 Uiso ? ?
H225 .85246 .75235 .17335 .07229 Uiso ? ?
H226 .79596 .88475 .25175 .04512 Uiso ? ?
H23 .58450 .90972 .17609 .05366 Uiso ? ?
H24 .54470 1.05146 .27562 .05652 Uiso ? ?
H25 .58522 1.06813 .50245 .02706 Uiso ? ?
H262 .69871 1.13487 .71193 .07491 Uiso ? ?
H263 .71149 1.17316 .93613 .11958 Uiso ? ?
H264 .68264 1.03148 1.06151 .07592 Uiso ? ?
H265 .63784 .87666 .94206 .05716 Uiso ? ?
H266 .61934 .83388 .71148 .02506 Uiso ? ?
H322 .92964 .90146 .51935 .04432 Uiso ? ?
H323 .87595 1.02010 .64802 .07417 Uiso ? ?
H324 .97756 1.07869 .85640 .07099 Uiso ? ?
H325 1.09673 1.02723 .94217 .12580 Uiso ? ?
H326 1.14236 .90087 .82128 .06891 Uiso ? ?
H33 1.19174 .90198 .59667 .07423 Uiso ? ?
H34 1.24270 .79048 .46393 .06128 Uiso ? ?
H35 1.13896 .64305 .33015 .04084 Uiso ? ?
H362 .92537 .51871 .46479 .07813 Uiso ? ?
H363 .82906 .36831 .31721 .07246 Uiso ? ?
H364 .81290 .33630 .06884 .13274 Uiso ? ?
H365 .90152 .46010 -.00616 .09090 Uiso ? ?
H366 .98670 .60653 .13339 .06910 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
H ? 0 78 0 0 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
La ? 0 2 -.588 2.452 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 La O2 114.03(17) . . . ?
O1 La O3 116.17(17) . . . ?
O2 La O3 128.43(16) . . . ?
La O1 C11 141.8(4) . . . ?
O1 C11 C12 119.0(5) . . . ?
O1 C11 C16 121.2(6) . . . ?
C12 C11 C16 119.8(6) . . . ?
C11 C12 C121 115.6(6) . . . ?
C11 C12 C13 120.0(5) . . . ?
C121 C12 C13 124.4(6) . . . ?
C12 C121 C122 121.7(6) . . . ?
C12 C121 C126 119.9(6) . . . ?
C122 C121 C126 117.8(6) . . . ?
C121 C122 C123 120.8(7) . . . ?
C121 C122 H122 113.1(6) . . . ?
C123 C122 H122 126.0(8) . . . ?
C122 C123 C124 120.8(8) . . . ?
C122 C123 H123 121.2(8) . . . ?
C124 C123 H123 116.7(7) . . . ?
C123 C124 C125 119.7(6) . . . ?
C123 C124 H124 120.1(8) . . . ?
C125 C124 H124 119.8(8) . . . ?
C124 C125 C126 120.4(7) . . . ?
C124 C125 H125 125.5(7) . . . ?
C126 C125 H125 114.0(8) . . . ?
C121 C126 C125 120.3(7) . . . ?
C121 C126 H126 118.7(6) . . . ?
C125 C126 H126 120.7(7) . . . ?
C12 C13 C14 121.4(6) . . . ?
C12 C13 H13 118.9(6) . . . ?
C14 C13 H13 119.5(8) . . . ?
C13 C14 C15 117.9(7) . . . ?
C13 C14 H14 121.6(8) . . . ?
C15 C14 H14 120.5(6) . . . ?
C14 C15 C16 123.4(6) . . . ?
C14 C15 H15 125.1(8) . . . ?
C16 C15 H15 110.9(8) . . . ?
C11 C16 C15 117.4(6) . . . ?
C11 C16 C161 118.7(6) . . . ?
C15 C16 C161 123.8(5) . . . ?
C16 C161 C162 120.5(7) . . . ?
C16 C161 C166 122.5(7) . . . ?
C162 C161 C166 117.0(7) . . . ?
C161 C162 C163 121.1(9) . . . ?
C161 C162 H162 117.6(8) . . . ?
C163 C162 H162 121.1(9) . . . ?
C162 C163 C164 120.5(10) . . . ?
C162 C163 H163 107.4(10) . . . ?
C164 C163 H163 132.0(12) . . . ?
C163 C164 C165 120.7(9) . . . ?
C163 C164 H164 124.2(12) . . . ?
C165 C164 H164 115.0(11) . . . ?
C164 C165 C166 119.7(9) . . . ?
C164 C165 H165 126.6(11) . . . ?
C166 C165 H165 113.6(11) . . . ?
C161 C166 C165 121.0(8) . . . ?
C161 C166 H166 125.7(8) . . . ?
C165 C166 H166 112.5(9) . . . ?
La O2 C21 143.6(4) . . . ?
O2 C21 C22 118.0(6) . . . ?
O2 C21 C26 123.1(6) . . . ?
C22 C21 C26 118.9(6) . . . ?
C21 C22 C221 117.3(6) . . . ?
C21 C22 C23 119.6(6) . . . ?
C221 C22 C23 123.0(6) . . . ?
C22 C221 C222 122.6(7) . . . ?
C22 C221 C226 119.5(6) . . . ?
C222 C221 C226 117.8(7) . . . ?
C221 C222 C223 121.6(7) . . . ?
C221 C222 H222 117.5(8) . . . ?
C223 C222 H222 120.9(8) . . . ?
C222 C223 C224 120.0(7) . . . ?
C222 C223 H223 123.8(8) . . . ?
C224 C223 H223 116.2(8) . . . ?
C223 C224 C225 119.1(8) . . . ?
C223 C224 H224 117.9(7) . . . ?
C225 C224 H224 122.1(8) . . . ?
C224 C225 C226 121.9(8) . . . ?
C224 C225 H225 120.7(10) . . . ?
C226 C225 H225 117.1(8) . . . ?
C221 C226 C225 119.6(7) . . . ?
C221 C226 H226 117.0(7) . . . ?
C225 C226 H226 123.4(8) . . . ?
C22 C23 C24 122.6(7) . . . ?
C22 C23 H23 122.0(8) . . . ?
C24 C23 H23 114.9(8) . . . ?
C23 C24 C25 116.9(7) . . . ?
C23 C24 H24 128.4(8) . . . ?
C25 C24 H24 114.7(8) . . . ?
C24 C25 C26 123.9(7) . . . ?
C24 C25 H25 121.1(8) . . . ?
C26 C25 H25 115.0(8) . . . ?
C21 C26 C25 118.0(7) . . . ?
C21 C26 C261 121.1(6) . . . ?
C25 C26 C261 120.8(7) . . . ?
C26 C261 C262 120.3(7) . . . ?
C26 C261 C266 122.0(6) . . . ?
C262 C261 C266 117.4(7) . . . ?
C261 C262 C263 121.2(8) . . . ?
C261 C262 H262 119.7(8) . . . ?
C263 C262 H262 119.1(7) . . . ?
C262 C263 C264 121.2(8) . . . ?
C262 C263 H263 115.5(9) . . . ?
C264 C263 H263 122.2(11) . . . ?
C263 C264 C265 119.2(9) . . . ?
C263 C264 H264 126.7(10) . . . ?
C265 C264 H264 114.0(10) . . . ?
C264 C265 C266 119.1(9) . . . ?
C264 C265 H265 120.4(10) . . . ?
C266 C265 H265 120.5(9) . . . ?
C261 C266 C265 121.7(7) . . . ?
C261 C266 H266 116.5(8) . . . ?
C265 C266 H266 121.9(8) . . . ?
La O3 C31 169.0(4) . . . ?
O3 C31 C32 119.5(7) . . . ?
O3 C31 C36 119.2(5) . . . ?
C32 C31 C36 121.3(6) . . . ?
C31 C32 C321 121.6(7) . . . ?
C31 C32 C33 117.7(7) . . . ?
C321 C32 C33 120.7(6) . . . ?
C32 C321 C322 122.0(6) . . . ?
C32 C321 C326 120.8(7) . . . ?
C322 C321 C326 117.2(8) . . . ?
C321 C322 C323 122.5(7) . . . ?
C321 C322 H322 115.0(9) . . . ?
C323 C322 H322 122.4(9) . . . ?
C322 C323 C324 116.8(10) . . . ?
C322 C323 H323 121.2(8) . . . ?
C324 C323 H323 121.9(11) . . . ?
C323 C324 C325 122.1(12) . . . ?
C323 C324 H324 112.1(13) . . . ?
C325 C324 H324 125.6(12) . . . ?
C324 C325 C326 120.1(9) . . . ?
C324 C325 H325 111.6(13) . . . ?
C326 C325 H325 128.3(12) . . . ?
C321 C326 C325 121.3(8) . . . ?
C321 C326 H326 121.0(9) . . . ?
C325 C326 H326 117.0(8) . . . ?
C32 C33 C34 121.2(6) . . . ?
C32 C33 H33 114.1(8) . . . ?
C34 C33 H33 124.0(8) . . . ?
C33 C34 C35 120.6(7) . . . ?
C33 C34 H34 118.8(7) . . . ?
C35 C34 H34 120.6(9) . . . ?
C34 C35 C36 121.4(8) . . . ?
C34 C35 H35 121.1(8) . . . ?
C36 C35 H35 116.6(6) . . . ?
C31 C36 C35 117.8(6) . . . ?
C31 C36 C361 122.2(6) . . . ?
C35 C36 C361 120.0(7) . . . ?
C36 C361 C362 121.7(7) . . . ?
C36 C361 C366 120.0(7) . . . ?
C362 C361 C366 118.2(6) . . . ?
C361 C362 C363 120.4(7) . . . ?
C361 C362 H362 114.4(6) . . . ?
C363 C362 H362 125.0(8) . . . ?
C362 C363 C364 121.0(8) . . . ?
C362 C363 H363 114.2(9) . . . ?
C364 C363 H363 124.6(8) . . . ?
C363 C364 C365 118.4(7) . . . ?
C363 C364 H364 130.9(10) . . . ?
C365 C364 H364 110.5(10) . . . ?
C364 C365 C366 122.0(8) . . . ?
C364 C365 H365 125.4(9) . . . ?
C366 C365 H365 112.6(9) . . . ?
C361 C366 C365 119.9(8) . . . ?
C361 C366 H366 115.7(7) . . . ?
C365 C366 H366 124.0(8) . . . ?
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
La O1 2.242(4) . . ?
La O2 2.234(5) . . ?
La O3 2.201(5) . . ?
O1 C11 1.338(9) . . ?
C11 C12 1.397(10) . . ?
C11 C16 1.417(8) . . ?
C12 C121 1.490(8) . . ?
C12 C13 1.376(10) . . ?
C121 C122 1.382(11) . . ?
C121 C126 1.409(10) . . ?
C122 C123 1.373(9) . . ?
C122 H122 .979(7) . . ?
C123 C124 1.372(12) . . ?
C123 H123 1.017(8) . . ?
C124 C125 1.364(12) . . ?
C124 H124 .921(7) . . ?
C125 C126 1.382(9) . . ?
C125 H125 .889(8) . . ?
C126 H126 1.038(8) . . ?
C13 C14 1.379(9) . . ?
C13 H13 .920(6) . . ?
C14 C15 1.387(11) . . ?
C14 H14 .914(8) . . ?
C15 C16 1.373(11) . . ?
C15 H15 .856(6) . . ?
C16 C161 1.476(10) . . ?
C161 C162 1.378(13) . . ?
C161 C166 1.364(11) . . ?
C162 C163 1.390(14) . . ?
C162 H162 1.071(9) . . ?
C163 C164 1.320(16) . . ?
C163 H163 .853(12) . . ?
C164 C165 1.345(16) . . ?
C164 H164 .965(9) . . ?
C165 C166 1.405(14) . . ?
C165 H165 .859(10) . . ?
C166 H166 .898(9) . . ?
O2 C21 1.333(8) . . ?
C21 C22 1.422(9) . . ?
C21 C26 1.405(10) . . ?
C22 C221 1.473(10) . . ?
C22 C23 1.369(10) . . ?
C221 C222 1.378(10) . . ?
C221 C226 1.405(11) . . ?
C222 C223 1.368(12) . . ?
C222 H222 .825(8) . . ?
C223 C224 1.389(12) . . ?
C223 H223 .953(7) . . ?
C224 C225 1.347(12) . . ?
C224 H224 1.029(9) . . ?
C225 C226 1.379(13) . . ?
C225 H225 .856(9) . . ?
C226 H226 1.007(7) . . ?
C23 C24 1.373(11) . . ?
C23 H23 .860(6) . . ?
C24 C25 1.390(12) . . ?
C24 H24 1.002(8) . . ?
C25 C26 1.376(10) . . ?
C25 H25 .846(8) . . ?
C26 C261 1.499(10) . . ?
C261 C262 1.368(10) . . ?
C261 C266 1.351(11) . . ?
C262 C263 1.374(14) . . ?
C262 H262 .966(9) . . ?
C263 C264 1.327(15) . . ?
C263 H263 1.009(9) . . ?
C264 C265 1.377(13) . . ?
C264 H264 .976(9) . . ?
C265 C266 1.393(13) . . ?
C265 H265 .826(10) . . ?
C266 H266 .984(7) . . ?
O3 C31 1.342(8) . . ?
C31 C32 1.406(8) . . ?
C31 C36 1.404(11) . . ?
C32 C321 1.476(12) . . ?
C32 C33 1.401(11) . . ?
C321 C322 1.386(12) . . ?
C321 C326 1.393(11) . . ?
C322 C323 1.389(14) . . ?
C322 H322 .870(7) . . ?
C323 C324 1.405(15) . . ?
C323 H323 1.052(11) . . ?
C324 C325 1.336(18) . . ?
C324 H324 .849(13) . . ?
C325 C326 1.377(15) . . ?
C325 H325 .848(9) . . ?
C326 H326 .976(9) . . ?
C33 C34 1.364(12) . . ?
C33 H33 .919(6) . . ?
C34 C35 1.363(9) . . ?
C34 H34 .941(7) . . ?
C35 C36 1.397(10) . . ?
C35 H35 .968(8) . . ?
C36 C361 1.482(8) . . ?
C361 C362 1.382(11) . . ?
C361 C366 1.392(11) . . ?
C362 C363 1.392(9) . . ?
C362 H362 1.090(7) . . ?
C363 C364 1.363(15) . . ?
C363 H363 .889(9) . . ?
C364 C365 1.367(14) . . ?
C364 H364 .982(8) . . ?
C365 C366 1.379(11) . . ?
C365 H365 .972(9) . . ?
C366 H366 .902(8) . . ?
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
La C11 3.396(7) . . ?
La C121 3.107(7) . . ?
La C122 3.159(8) . . ?
La C123 3.248(8) . . ?
La C124 3.274(7) . . ?
La C125 3.206(7) . . ?
La C126 3.132(7) . . ?
La C21 3.400(7) . . ?
La C221 3.173(7) . . ?
La C222 3.052(6) . . ?
La C223 3.282(7) . . ?
La C224 3.618(7) . . ?
La C225 3.691(9) . . ?
La C226 3.510(8) . . ?
La C31 3.528(7) . . ?
La C322 3.544(7) . . ?
La H222 3.2945(11) . . ?
La H322 3.2126(10) . . ?
O1 C12 2.356(9) . . ?
O1 C121 2.694(7) . . ?
O1 C16 2.400(7) . . ?
O1 C161 2.823(7) . . ?
C11 C121 2.443(8) . . ?
C11 C13 2.401(10) . . ?
C11 C14 2.792(11) . . ?
C11 C15 2.384(9) . . ?
C11 C161 2.489(9) . . ?
C12 C122 2.509(9) . . ?
C12 C126 2.510(9) . . ?
C12 C14 2.402(10) . . ?
C12 C15 2.745(8) . . ?
C12 C16 2.434(8) . . ?
C12 H122 2.577(7) . . ?
C12 H126 2.680(7) . . ?
C12 H13 1.991(7) . . ?
C121 C123 2.396(10) . . ?
C121 C124 2.785(9) . . ?
C121 C125 2.421(9) . . ?
C121 C13 2.536(9) . . ?
C121 H122 1.982(8) . . ?
C121 H126 2.115(8) . . ?
C121 H13 2.698(7) . . ?
C122 C124 2.387(10) . . ?
C122 C125 2.752(10) . . ?
C122 C126 2.390(11) . . ?
C122 H123 2.090(7) . . ?
C123 C125 2.366(12) . . ?
C123 C126 2.744(12) . . ?
C123 H122 2.103(7) . . ?
C123 H124 1.999(8) . . ?
C124 C126 2.383(10) . . ?
C124 H123 2.043(9) . . ?
C124 H125 2.015(9) . . ?
C125 H124 1.988(8) . . ?
C125 H126 2.110(8) . . ?
C126 H125 1.924(7) . . ?
C13 C15 2.370(9) . . ?
C13 C16 2.789(10) . . ?
C13 H14 2.014(7) . . ?
C14 C16 2.430(12) . . ?
C14 H13 2.000(6) . . ?
C14 H15 2.005(7) . . ?
C15 C161 2.514(12) . . ?
C15 H14 2.011(9) . . ?
C16 C162 2.479(12) . . ?
C16 C166 2.490(11) . . ?
C16 H15 1.859(6) . . ?
C16 H162 2.645(7) . . ?
C161 C163 2.411(14) . . ?
C161 C164 2.773(12) . . ?
C161 C165 2.410(12) . . ?
C161 H15 2.538(8) . . ?
C161 H162 2.101(8) . . ?
C161 H166 2.025(8) . . ?
C162 C164 2.353(13) . . ?
C162 C165 2.713(14) . . ?
C162 C166 2.338(13) . . ?
C162 H163 1.835(10) . . ?
C163 C165 2.317(15) . . ?
C163 C166 2.716(15) . . ?
C163 H162 2.148(10) . . ?
C163 H164 2.027(11) . . ?
C164 C166 2.378(13) . . ?
C164 H163 1.995(12) . . ?
C164 H165 1.980(12) . . ?
C165 H164 1.959(11) . . ?
C165 H166 1.936(11) . . ?
C166 H165 1.918(8) . . ?
O2 C22 2.362(8) . . ?
O2 C221 2.727(7) . . ?
O2 C26 2.408(8) . . ?
O2 C261 2.913(9) . . ?
O2 H266 2.561(5) . . ?
C21 C221 2.473(10) . . ?
C21 C23 2.412(10) . . ?
C21 C24 2.813(10) . . ?
C21 C25 2.384(10) . . ?
C21 C261 2.530(10) . . ?
C22 C222 2.501(10) . . ?
C22 C226 2.487(11) . . ?
C22 C24 2.405(11) . . ?
C22 C25 2.740(11) . . ?
C22 C26 2.435(10) . . ?
C22 H222 2.603(6) . . ?
C22 H226 2.616(7) . . ?
C22 H23 1.965(6) . . ?
C221 C223 2.397(10) . . ?
C221 C224 2.786(12) . . ?
C221 C225 2.406(12) . . ?
C221 C23 2.498(11) . . ?
C221 H222 1.905(6) . . ?
C221 H226 2.067(7) . . ?
C221 H23 2.683(7) . . ?
C222 C224 2.388(12) . . ?
C222 C225 2.729(12) . . ?
C222 C226 2.383(10) . . ?
C222 H223 2.057(8) . . ?
C223 C225 2.359(11) . . ?
C223 C226 2.752(10) . . ?
C223 H222 1.926(9) . . ?
C223 H224 2.080(9) . . ?
C224 C226 2.384(11) . . ?
C224 H223 2.001(8) . . ?
C224 H225 1.930(8) . . ?
C225 H224 2.085(9) . . ?
C225 H226 2.108(9) . . ?
C226 H225 1.926(9) . . ?
C23 C25 2.354(11) . . ?
C23 C26 2.779(10) . . ?
C23 H24 2.145(8) . . ?
C24 C26 2.441(10) . . ?
C24 H23 1.902(8) . . ?
C24 H25 1.966(8) . . ?
C25 C261 2.500(11) . . ?
C25 H24 2.025(8) . . ?
C26 C262 2.487(10) . . ?
C26 C266 2.494(11) . . ?
C26 H25 1.895(7) . . ?
C26 H262 2.643(6) . . ?
C26 H266 2.615(7) . . ?
C261 C263 2.389(12) . . ?
C261 C264 2.772(12) . . ?
C261 C265 2.397(13) . . ?
C261 H25 2.555(8) . . ?
C261 H262 2.029(7) . . ?
C261 H266 1.995(7) . . ?
C262 C264 2.354(13) . . ?
C262 C265 2.714(13) . . ?
C262 C266 2.325(11) . . ?
C262 H263 2.025(8) . . ?
C263 C265 2.333(13) . . ?
C263 C266 2.704(11) . . ?
C263 H262 2.028(11) . . ?
C263 H264 2.065(11) . . ?
C264 C266 2.388(12) . . ?
C264 H263 2.051(11) . . ?
C264 H265 1.931(11) . . ?
C265 H264 1.986(9) . . ?
C265 H266 2.087(9) . . ?
C266 H265 1.948(9) . . ?
O3 C32 2.374(7) . . ?
O3 C321 2.844(7) . . ?
O3 C322 2.953(9) . . ?
O3 C36 2.368(9) . . ?
O3 C361 2.850(9) . . ?
O3 C362 2.942(9) . . ?
O3 H322 2.603(5) . . ?
O3 H362 2.541(5) . . ?
C31 C321 2.516(10) . . ?
C31 C33 2.402(9) . . ?
C31 C34 2.762(10) . . ?
C31 C35 2.398(12) . . ?
C31 C361 2.527(10) . . ?
C32 C322 2.503(12) . . ?
C32 C326 2.494(11) . . ?
C32 C34 2.409(12) . . ?
C32 C35 2.784(11) . . ?
C32 C36 2.448(9) . . ?
C32 H322 2.577(8) . . ?
C32 H326 2.696(6) . . ?
C32 H33 1.965(6) . . ?
C321 C323 2.433(14) . . ?
C321 C324 2.770(16) . . ?
C321 C325 2.414(12) . . ?
C321 C33 2.501(13) . . ?
C321 H322 1.922(8) . . ?
C321 H326 2.073(7) . . ?
C321 H33 2.569(9) . . ?
C322 C324 2.380(14) . . ?
C322 C325 2.742(11) . . ?
C322 C326 2.372(11) . . ?
C322 H323 2.132(9) . . ?
C323 C325 2.398(14) . . ?
C323 C326 2.771(14) . . ?
C323 H322 1.995(11) . . ?
C323 H324 1.896(10) . . ?
C324 C326 2.350(17) . . ?
C324 H323 2.154(12) . . ?
C324 H325 1.826(13) . . ?
C325 H324 1.956(13) . . ?
C325 H326 2.017(13) . . ?
C326 H325 2.015(9) . . ?
C33 C35 2.369(10) . . ?
C33 C36 2.786(8) . . ?
C33 H34 1.995(9) . . ?
C34 C36 2.407(9) . . ?
C34 H33 2.027(9) . . ?
C34 H35 2.039(8) . . ?
C35 C361 2.494(9) . . ?
C35 H34 2.012(6) . . ?
C36 C362 2.502(9) . . ?
C36 C366 2.490(9) . . ?
C36 H35 2.025(8) . . ?
C36 H362 2.626(7) . . ?
C36 H366 2.573(7) . . ?
C361 C363 2.408(10) . . ?
C361 C364 2.796(10) . . ?
C361 C365 2.398(10) . . ?
C361 H35 2.611(7) . . ?
C361 H362 2.084(8) . . ?
C361 H366 1.959(8) . . ?
C362 C364 2.399(11) . . ?
C362 C365 2.732(12) . . ?
C362 C366 2.381(12) . . ?
C362 H363 1.934(7) . . ?
C363 C365 2.346(14) . . ?
C363 C366 2.746(12) . . ?
C363 H362 2.206(8) . . ?
C363 H364 2.139(9) . . ?
C364 C366 2.401(11) . . ?
C364 H363 2.007(11) . . ?
C364 H365 2.086(11) . . ?
C365 H224 2.668(11) . . ?
C365 H364 1.943(9) . . ?
C365 H366 2.026(9) . . ?
C366 H224 2.696(8) . . ?
C366 H365 1.969(7) . . ?
H123 H124 2.2949(9) . . ?
H124 H125 2.3412(7) . . ?
H125 H126 2.2765(7) . . ?
H126 H35 2.1904(8) . 2_766 ?
H13 H14 2.3127(6) . . ?
H14 H15 2.3479(7) . . ?
H162 H163 2.1997(6) . . ?
H164 H165 2.2718(5) . . ?
H165 H166 2.1005(6) . . ?
H222 H223 2.3228(6) . . ?
H223 H224 2.2979(8) . . ?
H224 H225 2.3346(8) . . ?
H225 H226 2.3249(6) . . ?
H23 H24 2.3611(6) . . ?
H24 H25 2.2536(7) . . ?
H25 H262 2.3831(6) . . ?
H262 H263 2.2827(7) . . ?
H264 H265 2.1996(7) . . ?
H265 H266 2.3356(7) . . ?
H323 H324 2.2855(6) . . ?
H324 H325 2.1457(6) . . ?
H325 H326 2.3575(5) . . ?
H33 H34 2.3391(5) . . ?
H34 H35 2.3427(6) . . ?
H362 H363 2.3828(6) . . ?
H364 H365 2.2779(5) . . ?
H365 H366 2.2667(6) . . ?
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
? ? ? ? ? ? ? ? ? ?
