#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/93/7009325.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_7009325
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 O3 Y'
_chemical_formula_weight         824.81
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                116.504(4)
_cell_angle_beta                 92.816(5)
_cell_angle_gamma                103.092(4)
_cell_formula_units_Z            2
_cell_length_a                   15.907(3)
_cell_length_b                   13.541(3)
_cell_length_c                   10.966(2)
_cell_measurement_reflns_used    2430
_cell_measurement_temperature    293
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     2028.1(7)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_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_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .078
_diffrn_reflns_av_sigmaI/netI    .152
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23503
_diffrn_reflns_theta_max         24.79
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.48
_exptl_absorpt_correction_T_max  .894
_exptl_absorpt_correction_T_min  .50
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       fragment
_exptl_crystal_F_000             852
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .10
_refine_diff_density_max         1.622
_refine_diff_density_min         -.532
_refine_ls_extinction_coef       1356(360)
_refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   2.995
_refine_ls_goodness_of_fit_ref   2.937
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     524
_refine_ls_number_reflns         4360
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .122
_refine_ls_R_factor_gt           .076
_refine_ls_shift/su_max          .061
_refine_ls_shift/su_mean         .013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .128
_refine_ls_wR_factor_ref         .099
_reflns_d_resolution_high        .847
_reflns_d_resolution_low         15.215
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              12
_reflns_limit_l_min              -12
_reflns_number_gt                4360
_reflns_number_total             6958
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            a910277i.txt
_cod_data_source_block           yodpp
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      p_-1
_cod_original_formula_sum        'C54 H39 O3 Y1'
_cod_database_code               7009325
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_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y .27963(7) .20709(9) .22633(11) .0390(4) Uani ? ? 1.00000 ? ?
O1 .2284(5) .3306(6) .2012(7) .050(3) Uani ? ? 1.00000 ? ?
C11 .1847(6) .4072(9) .2712(11) .043(4) Uani ? ? 1.00000 ? ?
C12 .1630(6) .4109(9) .3977(10) .044(4) Uani ? ? 1.00000 ? ?
C13 .1226(9) .4912(11) .4769(12) .065(6) Uani ? ? 1.00000 ? ?
C14 .0999(8) .5666(10) .4353(14) .061(6) Uani ? ? 1.00000 ? ?
C15 .1200(8) .5586(11) .3123(13) .063(6) Uani ? ? 1.00000 ? ?
C16 .1626(6) .4797(9) .2264(11) .046(4) Uani ? ? 1.00000 ? ?
C121 .1847(6) .3243(9) .4315(11) .044(4) Uani ? ? 1.00000 ? ?
C122 .2640(7) .3452(9) .5115(11) .049(5) Uani ? ? 1.00000 ? ?
C123 .2852(7) .2587(11) .5269(12) .057(5) Uani ? ? 1.00000 ? ?
C124 .2314(8) .1510(11) .4665(13) .058(6) Uani ? ? 1.00000 ? ?
C125 .1511(8) .1234(12) .3804(14) .071(6) Uani ? ? 1.00000 ? ?
C126 .1286(7) .2124(11) .3655(13) .058(6) Uani ? ? 1.00000 ? ?
C161 .1775(9) .4728(11) .0928(13) .062(6) Uani ? ? 1.00000 ? ?
C162 .1101(11) .4383(11) -.0130(16) .085(8) Uani ? ? 1.00000 ? ?
C163 .1250(18) .4364(15) -.1349(19) .125(13) Uani ? ? 1.00000 ? ?
C164 .212(3) .468(3) -.154(3) .18(2) Uani ? ? 1.00000 ? ?
C165 .2763(15) .494(3) -.058(3) .172(19) Uani ? ? 1.00000 ? ?
C166 .2629(11) .5001(17) .069(2) .111(11) Uani ? ? 1.00000 ? ?
O2 .4117(4) .2655(6) .3148(7) .048(3) Uani ? ? 1.00000 ? ?
C21 .4962(6) .2747(9) .2998(11) .044(4) Uani ? ? 1.00000 ? ?
C22 .5197(7) .2413(9) .1708(12) .052(5) Uani ? ? 1.00000 ? ?
C23 .6080(8) .2503(11) .1581(13) .064(6) Uani ? ? 1.00000 ? ?
C24 .6701(7) .2867(12) .2683(13) .067(6) Uani ? ? 1.00000 ? ?
C25 .6483(7) .3199(10) .4008(13) .060(6) Uani ? ? 1.00000 ? ?
C26 .5612(7) .3129(9) .4189(11) .046(5) Uani ? ? 1.00000 ? ?
C221 .4515(7) .1932(9) .0474(11) .046(5) Uani ? ? 1.00000 ? ?
C222 .3878(7) .2528(10) .0405(11) .052(5) Uani ? ? 1.00000 ? ?
C223 .3247(8) .2023(12) -.0745(13) .063(6) Uani ? ? 1.00000 ? ?
C224 .3188(9) .1007(13) -.1856(13) .071(6) Uani ? ? 1.00000 ? ?
C225 .3800(11) .0442(12) -.1806(13) .080(7) Uani ? ? 1.00000 ? ?
C226 .4452(8) .0883(10) -.0664(12) .061(6) Uani ? ? 1.00000 ? ?
C261 .5364(7) .3409(9) .5560(11) .050(5) Uani ? ? 1.00000 ? ?
C262 .5458(10) .2734(12) .6206(15) .078(7) Uani ? ? 1.00000 ? ?
C263 .5188(12) .2930(14) .7431(19) .100(10) Uani ? ? 1.00000 ? ?
C264 .4862(10) .3857(13) .8149(14) .080(7) Uani ? ? 1.00000 ? ?
C265 .4802(8) .4533(10) .7542(13) .062(6) Uani ? ? 1.00000 ? ?
C266 .5039(7) .4341(10) .6304(13) .056(5) Uani ? ? 1.00000 ? ?
O3 .2200(5) .0401(6) .0810(7) .052(3) Uani ? ? 1.00000 ? ?
C31 .1791(7) -.0740(9) .0091(10) .046(4) Uani ? ? 1.00000 ? ?
C32 .1980(7) -.1482(9) .0581(11) .051(5) Uani ? ? 1.00000 ? ?
C33 .1544(8) -.2665(10) -.0154(12) .058(5) Uani ? ? 1.00000 ? ?
C34 .0953(8) -.3085(10) -.1338(14) .066(6) Uani ? ? 1.00000 ? ?
C35 .0803(7) -.2363(10) -.1867(11) .053(5) Uani ? ? 1.00000 ? ?
C36 .1198(7) -.1178(9) -.1148(11) .048(5) Uani ? ? 1.00000 ? ?
C321 .2602(8) -.1059(9) .1885(11) .052(5) Uani ? ? 1.00000 ? ?
C322 .3422(7) -.0284(10) .2165(11) .050(5) Uani ? ? 1.00000 ? ?
C323 .3984(8) .0092(11) .3369(14) .066(6) Uani ? ? 1.00000 ? ?
C324 .3744(9) -.0281(12) .4310(13) .068(7) Uani ? ? 1.00000 ? ?
C325 .2960(10) -.1052(12) .4071(14) .073(7) Uani ? ? 1.00000 ? ?
C326 .2376(9) -.1424(10) .2846(14) .068(6) Uani ? ? 1.00000 ? ?
C361 .1019(7) -.0419(9) -.1716(12) .051(5) Uani ? ? 1.00000 ? ?
C362 .0822(8) .0575(11) -.0926(14) .069(6) Uani ? ? 1.00000 ? ?
C363 .0623(11) .1262(13) -.151(2) .099(9) Uani ? ? 1.00000 ? ?
C364 .0680(12) .0945(17) -.285(2) .113(11) Uani ? ? 1.00000 ? ?
C365 .0862(10) -.0067(17) -.3662(17) .097(8) Uani ? ? 1.00000 ? ?
C366 .1042(8) -.0738(11) -.3099(14) .066(6) Uani ? ? 1.00000 ? ?
H13 .10974 .49680 .56629 .08400 Uiso ? ? 1.00000 ? ?
H14 .07092 .62336 .49120 .07600 Uiso ? ? 1.00000 ? ?
H15 .10369 .60965 .28080 .07900 Uiso ? ? 1.00000 ? ?
H122 .30430 .42232 .55690 .06400 Uiso ? ? 1.00000 ? ?
H123 .34027 .27432 .58265 .07200 Uiso ? ? 1.00000 ? ?
H124 .24797 .09138 .48128 .07500 Uiso ? ? 1.00000 ? ?
H125 .11208 .04495 .33378 .08700 Uiso ? ? 1.00000 ? ?
H126 .07340 .19605 .30753 .07600 Uiso ? ? 1.00000 ? ?
H162 .04956 .41474 -.00022 .10800 Uiso ? ? 1.00000 ? ?
H163 .07689 .41021 -.21241 .15600 Uiso ? ? 1.00000 ? ?
H164 .22988 .47440 -.23472 .22900 Uiso ? ? 1.00000 ? ?
H165 .33706 .51493 -.06894 .19600 Uiso ? ? 1.00000 ? ?
H166 .31303 .52370 .14369 .13800 Uiso ? ? 1.00000 ? ?
H23 .62426 .22806 .06622 .08000 Uiso ? ? 1.00000 ? ?
H24 .73110 .29226 .25646 .08400 Uiso ? ? 1.00000 ? ?
H25 .69336 .34743 .48017 .07500 Uiso ? ? 1.00000 ? ?
H222 .38936 .32641 .11832 .06700 Uiso ? ? 1.00000 ? ?
H223 .28381 .24607 -.07765 .08000 Uiso ? ? 1.00000 ? ?
H224 .27109 .06616 -.26444 .09000 Uiso ? ? 1.00000 ? ?
H225 .37754 -.02958 -.26033 .10000 Uiso ? ? 1.00000 ? ?
H226 .48727 .04673 -.06499 .07700 Uiso ? ? 1.00000 ? ?
H262 .57491 .21279 .57582 .10200 Uiso ? ? 1.00000 ? ?
H263 .52069 .23928 .77883 .12200 Uiso ? ? 1.00000 ? ?
H264 .46969 .40311 .90545 .09900 Uiso ? ? 1.00000 ? ?
H265 .45730 .51994 .80284 .08000 Uiso ? ? 1.00000 ? ?
H266 .49897 .48527 .59119 .07200 Uiso ? ? 1.00000 ? ?
H33 .16731 -.31794 .01954 .07600 Uiso ? ? 1.00000 ? ?
H34 .06298 -.39078 -.18329 .08300 Uiso ? ? 1.00000 ? ?
H35 .04155 -.26917 -.27488 .06800 Uiso ? ? 1.00000 ? ?
H322 .35891 -.00257 .14964 .06400 Uiso ? ? 1.00000 ? ?
H323 .45614 .06360 .35574 .08400 Uiso ? ? 1.00000 ? ?
H324 .41436 .00148 .51710 .08400 Uiso ? ? 1.00000 ? ?
H325 .28211 -.13276 .47299 .09700 Uiso ? ? 1.00000 ? ?
H326 .17939 -.19481 .26804 .08400 Uiso ? ? 1.00000 ? ?
H362 .08145 .08301 .00803 .08900 Uiso ? ? 1.00000 ? ?
H363 .04414 .19571 -.09579 .12400 Uiso ? ? 1.00000 ? ?
H364 .05880 .13983 -.32989 .13400 Uiso ? ? 1.00000 ? ?
H365 .08798 -.03308 -.46516 .12100 Uiso ? ? 1.00000 ? ?
H366 .12002 -.14513 -.36739 .08900 Uiso ? ? 1.00000 ? ?
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'
Y ? 0 2 -2.951 3.542 '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_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Y O2 . . . 114.8(3) ?
O1 Y O3 . . . 114.2(3) ?
O2 Y O3 . . . 123.0(3) ?
Y O1 C11 . . . 137.6(8) ?
O1 C11 C12 . . . 116.1(12) ?
O1 C11 C16 . . . 123.0(11) ?
C12 C11 C16 . . . 120.9(10) ?
C11 C12 C13 . . . 118.7(13) ?
C11 C12 C121 . . . 116.4(10) ?
C13 C12 C121 . . . 124.8(12) ?
C12 C13 C14 . . . 121.9(13) ?
C12 C13 H13 . . . 119.4(15) ?
C14 C13 H13 . . . 118.7(13) ?
C13 C14 C15 . . . 117.6(12) ?
C13 C14 H14 . . . 122.0(15) ?
C15 C14 H14 . . . 120.4(16) ?
C14 C15 C16 . . . 123.8(15) ?
C14 C15 H15 . . . 118.7(13) ?
C16 C15 H15 . . . 117.5(14) ?
C11 C16 C15 . . . 117.1(12) ?
C11 C16 C161 . . . 122.7(11) ?
C15 C16 C161 . . . 120.2(14) ?
C12 C121 C122 . . . 122.7(9) ?
C12 C121 C126 . . . 118.3(10) ?
C122 C121 C126 . . . 118.4(13) ?
C121 C122 C123 . . . 120.5(9) ?
C121 C122 H122 . . . 119.5(13) ?
C123 C122 H122 . . . 120.0(11) ?
C122 C123 C124 . . . 122.0(12) ?
C122 C123 H123 . . . 119.7(11) ?
C124 C123 H123 . . . 118.4(16) ?
C123 C124 C125 . . . 120.3(15) ?
C123 C124 H124 . . . 119.9(12) ?
C125 C124 H124 . . . 119.8(11) ?
C124 C125 C126 . . . 117.9(11) ?
C124 C125 H125 . . . 121.1(17) ?
C126 C125 H125 . . . 121.0(13) ?
C121 C126 C125 . . . 120.9(11) ?
C121 C126 H126 . . . 119.4(15) ?
C125 C126 H126 . . . 119.7(11) ?
C16 C161 C162 . . . 122.5(13) ?
C16 C161 C166 . . . 119.7(14) ?
C162 C161 C166 . . . 117.8(16) ?
C161 C162 C163 . . . 121.8(18) ?
C161 C162 H162 . . . 119.1(17) ?
C163 C162 H162 . . . 119.1(18) ?
C162 C163 C164 . . . 119(2) ?
C162 C163 H163 . . . 122(2) ?
C164 C163 H163 . . . 119(2) ?
C163 C164 C165 . . . 120(3) ?
C163 C164 H164 . . . 126(3) ?
C165 C164 H164 . . . 115(4) ?
C164 C165 C166 . . . 122(3) ?
C164 C165 H165 . . . 122(4) ?
C166 C165 H165 . . . 116(3) ?
C161 C166 C165 . . . 119.2(18) ?
C161 C166 H166 . . . 119(2) ?
C165 C166 H166 . . . 121.4(19) ?
Y O2 C21 . . . 149.6(6) ?
O2 C21 C22 . . . 120.7(9) ?
O2 C21 C26 . . . 119.1(10) ?
C22 C21 C26 . . . 120.1(10) ?
C21 C22 C23 . . . 119.4(11) ?
C21 C22 C221 . . . 119.8(10) ?
C23 C22 C221 . . . 120.7(11) ?
C22 C23 C24 . . . 121.5(13) ?
C22 C23 H23 . . . 118.9(12) ?
C24 C23 H23 . . . 119.7(13) ?
C23 C24 C25 . . . 120.5(11) ?
C23 C24 H24 . . . 119.7(14) ?
C25 C24 H24 . . . 119.7(12) ?
C24 C25 C26 . . . 120.2(11) ?
C24 C25 H25 . . . 120.3(11) ?
C26 C25 H25 . . . 119.5(13) ?
C21 C26 C25 . . . 118.2(11) ?
C21 C26 C261 . . . 120.9(10) ?
C25 C26 C261 . . . 120.8(10) ?
C22 C221 C222 . . . 121.5(9) ?
C22 C221 C226 . . . 121.4(12) ?
C222 C221 C226 . . . 117.2(10) ?
C221 C222 C223 . . . 118.8(10) ?
C221 C222 H222 . . . 120.2(10) ?
C223 C222 H222 . . . 121.0(14) ?
C222 C223 C224 . . . 124.1(15) ?
C222 C223 H223 . . . 116.9(11) ?
C224 C223 H223 . . . 118.9(13) ?
C223 C224 C225 . . . 117.4(12) ?
C223 C224 H224 . . . 121.4(17) ?
C225 C224 H224 . . . 121.0(13) ?
C224 C225 C226 . . . 122.1(11) ?
C224 C225 H225 . . . 119.1(13) ?
C226 C225 H225 . . . 118.8(17) ?
C221 C226 C225 . . . 120.4(14) ?
C221 C226 H226 . . . 119.0(11) ?
C225 C226 H226 . . . 120.7(11) ?
C26 C261 C262 . . . 120.6(11) ?
C26 C261 C266 . . . 123.5(13) ?
C262 C261 C266 . . . 115.9(12) ?
C261 C262 C263 . . . 122.0(15) ?
C261 C262 H262 . . . 117.6(15) ?
C263 C262 H262 . . . 120(2) ?
C262 C263 C264 . . . 121(2) ?
C262 C263 H263 . . . 119.2(18) ?
C264 C263 H263 . . . 120(2) ?
C263 C264 C265 . . . 116.6(15) ?
C263 C264 H264 . . . 122(2) ?
C265 C264 H264 . . . 121.7(16) ?
C264 C265 C266 . . . 123.8(13) ?
C264 C265 H265 . . . 118.4(14) ?
C266 C265 H265 . . . 117.8(16) ?
C261 C266 C265 . . . 120.6(15) ?
C261 C266 H266 . . . 118.5(13) ?
C265 C266 H266 . . . 121.0(12) ?
Y O3 C31 . . . 167.7(8) ?
O3 C31 C32 . . . 119.2(9) ?
O3 C31 C36 . . . 120.1(12) ?
C32 C31 C36 . . . 120.7(9) ?
C31 C32 C33 . . . 119.2(10) ?
C31 C32 C321 . . . 122.6(9) ?
C33 C32 C321 . . . 118.1(13) ?
C32 C33 C34 . . . 120.1(14) ?
C32 C33 H33 . . . 119.1(11) ?
C34 C33 H33 . . . 120.9(11) ?
C33 C34 C35 . . . 120.7(10) ?
C33 C34 H34 . . . 120.1(16) ?
C35 C34 H34 . . . 119.1(13) ?
C34 C35 C36 . . . 121.1(10) ?
C34 C35 H35 . . . 119.2(10) ?
C36 C35 H35 . . . 119.7(14) ?
C31 C36 C35 . . . 118.1(13) ?
C31 C36 C361 . . . 121.5(9) ?
C35 C36 C361 . . . 120.4(10) ?
C32 C321 C322 . . . 120.9(12) ?
C32 C321 C326 . . . 120.5(10) ?
C322 C321 C326 . . . 118.6(11) ?
C321 C322 C323 . . . 119.9(13) ?
C321 C322 H322 . . . 119.3(11) ?
C323 C322 H322 . . . 120.8(11) ?
C322 C323 C324 . . . 120.5(11) ?
C322 C323 H323 . . . 119.5(17) ?
C324 C323 H323 . . . 120.0(14) ?
C323 C324 C325 . . . 121.7(13) ?
C323 C324 H324 . . . 119.2(13) ?
C325 C324 H324 . . . 119.1(17) ?
C324 C325 C326 . . . 117.9(16) ?
C324 C325 H325 . . . 119.9(15) ?
C326 C325 H325 . . . 122.2(14) ?
C321 C326 C325 . . . 121.3(12) ?
C321 C326 H326 . . . 119.6(13) ?
C325 C326 H326 . . . 119.0(16) ?
C36 C361 C362 . . . 122.1(12) ?
C36 C361 C366 . . . 119.4(11) ?
C362 C361 C366 . . . 118.5(15) ?
C361 C362 C363 . . . 121.0(14) ?
C361 C362 H362 . . . 119.8(17) ?
C363 C362 H362 . . . 119.2(14) ?
C362 C363 C364 . . . 119.0(17) ?
C362 C363 H363 . . . 122(2) ?
C364 C363 H363 . . . 119(2) ?
C363 C364 C365 . . . 120(2) ?
C363 C364 H364 . . . 123(2) ?
C365 C364 H364 . . . 116(2) ?
C364 C365 C366 . . . 120.3(19) ?
C364 C365 H365 . . . 122(3) ?
C366 C365 H365 . . . 118.0(19) ?
C361 C366 C365 . . . 120.8(13) ?
C361 C366 H366 . . . 118.9(17) ?
C365 C366 H366 . . . 120.4(15) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Y O1 . . 2.132(9) ?
Y O2 . . 2.085(6) ?
Y O3 . . 2.053(6) ?
O1 C11 . . 1.349(13) ?
C11 C12 . . 1.428(17) ?
C11 C16 . . 1.38(2) ?
C12 C13 . . 1.370(17) ?
C12 C121 . . 1.48(2) ?
C13 C14 . . 1.40(2) ?
C13 H13 . . .984(14) ?
C14 C15 . . 1.37(2) ?
C14 H14 . . .972(13) ?
C15 C16 . . 1.407(17) ?
C15 H15 . . .974(17) ?
C16 C161 . . 1.46(2) ?
C121 C122 . . 1.396(16) ?
C121 C126 . . 1.401(14) ?
C122 C123 . . 1.36(2) ?
C122 H122 . . .975(9) ?
C123 C124 . . 1.347(16) ?
C123 H123 . . .966(12) ?
C124 C125 . . 1.420(19) ?
C124 H124 . . .978(17) ?
C125 C126 . . 1.40(2) ?
C125 H125 . . .980(12) ?
C126 H126 . . .978(12) ?
C161 C162 . . 1.37(2) ?
C161 C166 . . 1.39(2) ?
C162 C163 . . 1.36(3) ?
C162 H162 . . .982(17) ?
C163 C164 . . 1.41(5) ?
C163 H163 . . .99(2) ?
C164 C165 . . 1.30(5) ?
C164 H164 . . .98(4) ?
C165 C166 . . 1.39(4) ?
C165 H165 . . .97(3) ?
C166 H166 . . 1.00(2) ?
O2 C21 . . 1.346(12) ?
C21 C22 . . 1.379(17) ?
C21 C26 . . 1.437(15) ?
C22 C23 . . 1.401(17) ?
C22 C221 . . 1.477(15) ?
C23 C24 . . 1.346(18) ?
C23 H23 . . .981(14) ?
C24 C25 . . 1.40(2) ?
C24 H24 . . .975(12) ?
C25 C26 . . 1.397(16) ?
C25 H25 . . .969(12) ?
C26 C261 . . 1.476(17) ?
C221 C222 . . 1.45(2) ?
C221 C226 . . 1.387(14) ?
C222 C223 . . 1.365(16) ?
C222 H222 . . .975(10) ?
C223 C224 . . 1.348(17) ?
C223 H223 . . .983(16) ?
C224 C225 . . 1.38(3) ?
C224 H224 . . .978(13) ?
C225 C226 . . 1.386(19) ?
C225 H225 . . .981(12) ?
C226 H226 . . .971(15) ?
C261 C262 . . 1.41(2) ?
C261 C266 . . 1.394(17) ?
C262 C263 . . 1.36(3) ?
C262 H262 . . .982(16) ?
C263 C264 . . 1.39(2) ?
C263 H263 . . .97(2) ?
C264 C265 . . 1.37(3) ?
C264 H264 . . .977(15) ?
C265 C266 . . 1.35(2) ?
C265 H265 . . .985(13) ?
C266 H266 . . .979(16) ?
O3 C31 . . 1.356(11) ?
C31 C32 . . 1.41(2) ?
C31 C36 . . 1.410(15) ?
C32 C33 . . 1.410(15) ?
C32 C321 . . 1.492(16) ?
C33 C34 . . 1.368(18) ?
C33 H33 . . .985(16) ?
C34 C35 . . 1.40(2) ?
C34 H34 . . .986(11) ?
C35 C36 . . 1.398(14) ?
C35 H35 . . .973(11) ?
C36 C361 . . 1.49(2) ?
C321 C322 . . 1.397(15) ?
C321 C326 . . 1.38(2) ?
C322 C323 . . 1.371(18) ?
C322 H322 . . .967(14) ?
C323 C324 . . 1.37(2) ?
C323 H323 . . .984(12) ?
C324 C325 . . 1.36(2) ?
C324 H324 . . .971(13) ?
C325 C326 . . 1.41(2) ?
C325 H325 . . .964(18) ?
C326 H326 . . .982(12) ?
C361 C362 . . 1.356(17) ?
C361 C366 . . 1.38(2) ?
C362 C363 . . 1.42(3) ?
C362 H362 . . 1.000(15) ?
C363 C364 . . 1.36(3) ?
C363 H363 . . .983(17) ?
C364 C365 . . 1.37(3) ?
C364 H364 . . .97(3) ?
C365 C366 . . 1.37(3) ?
C365 H365 . . .984(19) ?
C366 H366 . . .988(14) ?
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
Y C11 3.257(12) . . ?
Y C12 3.554(11) . . ?
Y C121 2.845(11) . . ?
Y C122 2.899(10) . . ?
Y C123 3.041(14) . . ?
Y C124 3.134(16) . . ?
Y C125 3.053(16) . . ?
Y C126 2.906(12) . . ?
Y C21 3.316(10) . . ?
Y C22 3.853(11) . . ?
Y C221 3.434(11) . . ?
Y C222 2.913(13) . . ?
Y C223 3.385(16) . . ?
Y C31 3.391(9) . . ?
Y C321 4.007(13) . . ?
Y C322 3.509(15) . . ?
Y C362 3.990(13) . . ?
Y H122 3.4207(11) . . ?
Y H123 3.6172(14) . . ?
Y H124 3.7704(15) . . ?
Y H125 3.6441(13) . . ?
Y H126 3.4294(13) . . ?
Y H222 2.7737(13) . . ?
Y H223 3.6015(15) . . ?
Y H322 3.1548(14) . . ?
Y H362 3.4294(11) . . ?
O1 C12 2.357(13) . . ?
O1 C16 2.395(15) . . ?
O1 C121 2.685(15) . . ?
O1 C161 2.90(2) . . ?
C11 C13 2.407(17) . . ?
C11 C14 2.794(16) . . ?
C11 C15 2.37(2) . . ?
C11 C121 2.47(2) . . ?
C11 C161 2.49(2) . . ?
C12 C14 2.42(2) . . ?
C12 C15 2.75(2) . . ?
C12 C16 2.44(2) . . ?
C12 C122 2.526(19) . . ?
C12 C126 2.47(2) . . ?
C12 H13 2.041(10) . . ?
C12 H126 2.625(10) . . ?
C13 C15 2.36(2) . . ?
C13 C16 2.79(2) . . ?
C13 C121 2.53(2) . . ?
C13 H14 2.082(16) . . ?
C14 C16 2.446(17) . . ?
C14 H13 2.059(18) . . ?
C14 H15 2.022(17) . . ?
C15 C161 2.486(19) . . ?
C15 H14 2.038(13) . . ?
C16 C162 2.48(2) . . ?
C16 C166 2.47(2) . . ?
C16 H15 2.049(12) . . ?
C16 H162 2.661(11) . . ?
C16 H166 2.637(11) . . ?
C121 C123 2.40(2) . . ?
C121 C124 2.79(2) . . ?
C121 C125 2.44(2) . . ?
C121 H122 2.059(9) . . ?
C121 H126 2.065(8) . . ?
C122 C124 2.37(2) . . ?
C122 C125 2.786(15) . . ?
C122 C126 2.403(13) . . ?
C122 H123 2.025(14) . . ?
C123 C125 2.400(14) . . ?
C123 C126 2.757(17) . . ?
C123 H122 2.036(15) . . ?
C123 H124 2.021(15) . . ?
C124 C126 2.42(2) . . ?
C124 H123 1.996(10) . . ?
C124 H125 2.100(10) . . ?
C125 H124 2.086(16) . . ?
C125 H126 2.070(18) . . ?
C126 H125 2.085(15) . . ?
C161 C163 2.38(3) . . ?
C161 C164 2.76(4) . . ?
C161 C165 2.40(3) . . ?
C161 H15 2.622(13) . . ?
C161 H162 2.038(13) . . ?
C161 H166 2.074(14) . . ?
C162 C164 2.38(4) . . ?
C162 C165 2.71(3) . . ?
C162 C166 2.37(2) . . ?
C162 H163 2.063(18) . . ?
C163 C165 2.34(4) . . ?
C163 C166 2.74(3) . . ?
C163 H162 2.03(3) . . ?
C163 H164 2.13(3) . . ?
C164 C166 2.35(4) . . ?
C164 H163 2.07(4) . . ?
C164 H165 1.99(4) . . ?
C165 H164 1.92(3) . . ?
C165 H166 2.09(3) . . ?
C166 H165 2.02(2) . . ?
O2 C22 2.368(14) . . ?
O2 C26 2.399(12) . . ?
O2 C221 2.804(13) . . ?
O2 C222 2.935(16) . . ?
O2 C261 2.851(13) . . ?
O2 H222 2.663(9) . . ?
C21 C23 2.401(17) . . ?
C21 C24 2.782(16) . . ?
C21 C25 2.432(15) . . ?
C21 C221 2.472(15) . . ?
C21 C261 2.534(16) . . ?
C22 C24 2.397(16) . . ?
C22 C25 2.790(17) . . ?
C22 C26 2.441(17) . . ?
C22 C222 2.552(19) . . ?
C22 C226 2.498(14) . . ?
C22 H23 2.062(12) . . ?
C22 H226 2.659(10) . . ?
C23 C25 2.388(19) . . ?
C23 C26 2.790(18) . . ?
C23 C221 2.502(16) . . ?
C23 H24 2.016(13) . . ?
C24 C26 2.427(17) . . ?
C24 H23 2.021(14) . . ?
C24 H25 2.069(14) . . ?
C25 C261 2.498(17) . . ?
C25 H24 2.068(13) . . ?
C26 C262 2.51(2) . . ?
C26 C266 2.528(16) . . ?
C26 H25 2.055(10) . . ?
C26 H262 2.650(14) . . ?
C221 C223 2.42(2) . . ?
C221 C224 2.823(17) . . ?
C221 C225 2.407(14) . . ?
C221 H23 2.662(11) . . ?
C221 H222 2.114(12) . . ?
C221 H226 2.043(11) . . ?
C222 C224 2.397(14) . . ?
C222 C225 2.752(16) . . ?
C222 C226 2.421(19) . . ?
C222 H223 2.011(13) . . ?
C223 C225 2.33(2) . . ?
C223 C226 2.74(2) . . ?
C223 H222 2.046(11) . . ?
C223 H224 2.037(11) . . ?
C224 C226 2.42(2) . . ?
C224 H223 2.016(16) . . ?
C224 H225 2.047(17) . . ?
C225 H224 2.064(18) . . ?
C225 H226 2.059(17) . . ?
C226 H225 2.048(10) . . ?
C261 C263 2.42(3) . . ?
C261 C264 2.82(2) . . ?
C261 C265 2.386(17) . . ?
C261 H25 2.665(11) . . ?
C261 H262 2.058(14) . . ?
C261 H266 2.050(13) . . ?
C262 C264 2.39(2) . . ?
C262 C265 2.70(2) . . ?
C262 C266 2.38(2) . . ?
C262 H263 2.021(18) . . ?
C263 C265 2.34(3) . . ?
C263 C266 2.74(3) . . ?
C263 H262 2.040(19) . . ?
C263 H264 2.074(18) . . ?
C264 C266 2.40(2) . . ?
C264 H263 2.050(19) . . ?
C264 H265 2.03(2) . . ?
C265 H264 2.055(17) . . ?
C265 H266 2.038(16) . . ?
C266 H265 2.011(12) . . ?
O3 C32 2.388(16) . . ?
O3 C36 2.397(10) . . ?
O3 C321 2.879(18) . . ?
O3 C322 2.935(17) . . ?
O3 C361 2.869(14) . . ?
O3 C362 2.951(18) . . ?
O3 H322 2.567(9) . . ?
O3 H362 2.579(9) . . ?
C31 C33 2.434(19) . . ?
C31 C34 2.784(14) . . ?
C31 C35 2.408(12) . . ?
C31 C321 2.55(2) . . ?
C31 C361 2.53(2) . . ?
C32 C34 2.406(13) . . ?
C32 C35 2.788(16) . . ?
C32 C36 2.45(2) . . ?
C32 C322 2.514(13) . . ?
C32 C326 2.49(2) . . ?
C32 H33 2.075(13) . . ?
C32 H322 2.672(10) . . ?
C32 H326 2.658(14) . . ?
C33 C35 2.40(2) . . ?
C33 C36 2.82(2) . . ?
C33 C321 2.489(13) . . ?
C33 H34 2.049(10) . . ?
C34 C36 2.43(2) . . ?
C34 H33 2.055(16) . . ?
C34 H35 2.055(17) . . ?
C35 C361 2.50(2) . . ?
C35 H34 2.065(14) . . ?
C36 C362 2.49(2) . . ?
C36 C366 2.48(2) . . ?
C36 H35 2.061(8) . . ?
C36 H362 2.672(12) . . ?
C36 H366 2.626(13) . . ?
C321 C323 2.396(15) . . ?
C321 C324 2.764(18) . . ?
C321 C325 2.43(2) . . ?
C321 H33 2.631(9) . . ?
C321 H322 2.051(13) . . ?
C321 H326 2.052(13) . . ?
C322 C324 2.38(2) . . ?
C322 C325 2.78(2) . . ?
C322 C326 2.39(2) . . ?
C322 H323 2.043(10) . . ?
C323 C325 2.39(2) . . ?
C323 C326 2.741(17) . . ?
C323 H322 2.043(17) . . ?
C323 H324 2.032(17) . . ?
C324 C326 2.372(17) . . ?
C324 H323 2.050(16) . . ?
C324 H325 2.020(16) . . ?
C325 H324 2.019(13) . . ?
C325 H326 2.071(14) . . ?
C326 H325 2.088(16) . . ?
C361 C363 2.41(2) . . ?
C361 C364 2.77(3) . . ?
C361 C365 2.40(3) . . ?
C361 H35 2.668(11) . . ?
C361 H362 2.046(10) . . ?
C361 H366 2.052(11) . . ?
C362 C364 2.39(3) . . ?
C362 C365 2.73(2) . . ?
C362 C366 2.354(18) . . ?
C362 H363 2.107(17) . . ?
C363 C365 2.36(2) . . ?
C363 C366 2.75(2) . . ?
C363 H362 2.10(2) . . ?
C363 H364 2.06(2) . . ?
C364 C366 2.38(3) . . ?
C364 H363 2.03(2) . . ?
C364 H365 2.06(2) . . ?
C365 H364 2.00(2) . . ?
C365 H366 2.06(3) . . ?
C366 H365 2.032(18) . . ?
H13 H14 2.3844(4) . . ?
H14 H15 2.3258(4) . . ?
H122 H123 2.3307(4) . . ?
H123 H124 2.2939(4) . . ?
H125 H126 2.3930(4) . . ?
H126 H35 2.3504(3) . 2 ?
H162 H163 2.3646(4) . . ?
H164 H165 2.2122(3) . . ?
H165 H166 2.3362(4) . . ?
H23 H24 2.3151(3) . . ?
H24 H25 2.3767(4) . . ?
H222 H223 2.3135(3) . . ?
H223 H224 2.3353(4) . . ?
H224 H225 2.3641(3) . . ?
H225 H226 2.3543(3) . . ?
H226 H226 2.3628(3) . '2 655' ?
H262 H263 2.3334(4) . . ?
H263 H264 2.3842(4) . . ?
H264 H265 2.3486(4) . . ?
H265 H266 2.3165(4) . . ?
H266 H266 2.2074(4) . '2 666' ?
H33 H34 2.3690(3) . . ?
H34 H35 2.3523(4) . . ?
H322 H323 2.3504(4) . . ?
H323 H324 2.3390(3) . . ?
H324 H325 2.3123(3) . . ?
H325 H326 2.3998(4) . . ?
H363 H364 2.3711(4) . . ?
H364 H365 2.3147(4) . . ?
H365 H366 2.3366(3) . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652721
