#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/49/7004905.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_7004905
loop_
_publ_author_name
'Delbridge, Ewan E.'
'Dugah, Divine T.'
'Nelson, Chassidy R.'
'Skelton, Brian W.'
'White, Allan H.'
_publ_section_title
;
 Synthesis, structure and oxidation of new ytterbium(II) bis(phenolate)
 compounds and their catalytic activity towards epsilon-caprolactone.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              143
_journal_page_last               153
_journal_paper_doi               10.1039/b613409b
_journal_year                    2007
_chemical_formula_moiety         'C74 H122 K1 N2 O10 Yb1'
_chemical_formula_sum            'C74 H122 K N2 O10 Yb'
_chemical_formula_weight         1411.93
_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                99.4510(10)
_cell_angle_beta                 95.457(2)
_cell_angle_gamma                119.4920(10)
_cell_formula_units_Z            2
_cell_length_a                   14.0570(10)
_cell_length_b                   14.1370(10)
_cell_length_c                   23.703(2)
_cell_measurement_reflns_used    5640
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.67
_cell_volume                     3958.5(5)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        xtal
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  xtal
_computing_structure_solution    xtal
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_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  .026
_diffrn_reflns_av_sigmaI/netI    .048
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            36801
_diffrn_reflns_theta_full        29.22
_diffrn_reflns_theta_max         29.22
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.285
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  .77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1498
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .25
_refine_diff_density_max         1.777
_refine_diff_density_min         -1.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.135
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     790
_refine_ls_number_reflns         19227
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          .054
_refine_ls_R_factor_gt           .043
_refine_ls_shift/su_max          .028
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/(sig^2(F) + 14F^2)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .114
_refine_ls_wR_factor_gt          .084
_reflns_d_resolution_high        .728
_reflns_d_resolution_low         12.137
_reflns_limit_h_max              19
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              -18
_reflns_limit_l_max              32
_reflns_limit_l_min              -32
_reflns_number_gt                16330
_reflns_number_total             19277
_reflns_threshold_expression     'I > 2.00 sig(I )'
_cod_data_source_file            b613409b.txt
_cod_data_source_block           edybrt
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_original_formula_sum        'C74 H122 K1 N2 O10 Yb1'
_cod_database_code               7004905
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
Yb .891340(10) .647420(10) .754760(10) .04081(7) Uani ? ? 1.00000 ? ?
K .56802(10) .52651(10) .75672(5) .0683(5) Uani ? ? 1.00000 ? ?
N11 .8939(3) .8059(3) .71729(13) .0406(12) Uani ? ? 1.00000 ? ?
C110 .7964(3) .8144(4) .73095(16) .0459(15) Uani ? ? 1.00000 ? ?
C111 .7990(3) .8525(3) .79459(17) .0447(15) Uani ? ? 1.00000 ? ?
C112 .7988(3) .7857(3) .83274(17) .0443(14) Uani ? ? 1.00000 ? ?
O112 .7993(3) .6921(2) .81133(12) .0473(11) Uani ? ? 1.00000 ? ?
C113 .7947(4) .8197(4) .89212(18) .0479(16) Uani ? ? 1.00000 ? ?
C1131 .7977(5) .7522(5) .9365(2) .068(2) Uani ? ? 1.00000 ? ?
C1132 .9131(6) .7638(6) .9451(2) .086(3) Uani ? ? 1.00000 ? ?
C1133 .7041(6) .6288(5) .9150(3) .082(3) Uani ? ? 1.00000 ? ?
C1134 .7863(8) .8001(7) .9970(3) .110(4) Uani ? ? 1.00000 ? ?
C114 .7895(4) .9157(4) .90873(18) .0529(17) Uani ? ? 1.00000 ? ?
C115 .7870(4) .9801(4) .8709(2) .0551(18) Uani ? ? 1.00000 ? ?
C1151 .7813(5) 1.0860(5) .8928(2) .064(2) Uani ? ? 1.00000 ? ?
C1152 .8978(7) 1.1899(5) .8999(3) .103(4) Uani ? ? 1.00000 ? ?
C1153 .7442(10) 1.0882(8) .9503(3) .145(6) Uani ? ? 1.00000 ? ?
C1154 .7035(6) 1.0939(6) .8487(3) .090(3) Uani ? ? 1.00000 ? ?
C116 .7929(4) .9458(4) .81382(18) .0511(17) Uani ? ? 1.00000 ? ?
C120 .8761(4) .7753(4) .65322(17) .0488(16) Uani ? ? 1.00000 ? ?
C121 .9681(4) .7719(4) .62604(17) .0476(16) Uani ? ? 1.00000 ? ?
C122 1.0046(3) .7004(3) .64016(17) .0453(15) Uani ? ? 1.00000 ? ?
O122 .9695(3) .6496(3) .68257(12) .0501(12) Uani ? ? 1.00000 ? ?
C123 1.0760(3) .6834(3) .60659(17) .0463(15) Uani ? ? 1.00000 ? ?
C1231 1.1136(4) .6015(4) .61639(18) .0521(17) Uani ? ? 1.00000 ? ?
C1232 1.0108(4) .4839(4) .6063(2) .065(2) Uani ? ? 1.00000 ? ?
C1233 1.1782(4) .6383(5) .6797(2) .066(2) Uani ? ? 1.00000 ? ?
C1234 1.1893(5) .5964(6) .5760(3) .078(3) Uani ? ? 1.00000 ? ?
C124 1.1088(3) .7422(4) .56282(18) .0492(16) Uani ? ? 1.00000 ? ?
C125 1.0749(4) .8146(4) .54956(18) .0519(17) Uani ? ? 1.00000 ? ?
C1251 1.1093(5) .8751(5) .5007(2) .069(2) Uani ? ? 1.00000 ? ?
C1252 1.0038(7) .8380(7) .4557(3) .103(4) Uani ? ? 1.00000 ? ?
C1253 1.1851(5) .8473(5) .4685(3) .079(3) Uani ? ? 1.00000 ? ?
C1254 1.1725(8) 1.0017(6) .5262(4) .119(5) Uani ? ? 1.00000 ? ?
C126 1.0034(4) .8265(4) .5823(2) .0539(18) Uani ? ? 1.00000 ? ?
C11 1.0023(4) .9071(4) .7464(2) .0542(18) Uani ? ? 1.00000 ? ?
C12 1.0251(5) 1.0156(5) .7296(3) .084(3) Uani ? ? 1.00000 ? ?
O13 1.1225(4) 1.1074(4) .7662(3) .114(3) Uani ? ? 1.00000 ? ?
C14 1.1075(8) 1.1525(7) .8192(5) .136(5) Uani ? ? 1.00000 ? ?
N21 .8800(3) .4881(3) .79339(13) .0411(11) Uani ? ? 1.00000 ? ?
C21 .9403(4) .4447(4) .76038(19) .0542(18) Uani ? ? 1.00000 ? ?
C210 .9290(3) .5304(3) .85746(17) .0468(15) Uani ? ? 1.00000 ? ?
C211 1.0536(4) .6082(3) .87393(17) .0481(15) Uani ? ? 1.00000 ? ?
C212 1.1040(3) .7090(3) .85624(17) .0430(14) Uani ? ? 1.00000 ? ?
O212 1.0409(2) .7290(2) .81989(12) .0491(11) Uani ? ? 1.00000 ? ?
C213 1.2191(4) .7876(3) .87911(18) .0485(16) Uani ? ? 1.00000 ? ?
C2131 1.2757(4) .9024(4) .8654(2) .0560(18) Uani ? ? 1.00000 ? ?
C2132 1.2723(5) .8900(5) .7993(2) .070(2) Uani ? ? 1.00000 ? ?
C2133 1.2177(5) .9649(4) .8857(2) .069(2) Uani ? ? 1.00000 ? ?
C2134 1.3992(5) .9764(5) .8969(3) .088(3) Uani ? ? 1.00000 ? ?
C214 1.2764(3) .7562(4) .91584(19) .0526(16) Uani ? ? 1.00000 ? ?
C215 1.2292(4) .6553(4) .93265(19) .0562(18) Uani ? ? 1.00000 ? ?
C2151 1.2947(5) .6237(5) .9733(2) .069(2) Uani ? ? 1.00000 ? ?
C2152 1.2810(8) .5120(7) .9444(3) .119(5) Uani ? ? 1.00000 ? ?
C2153 1.4171(7) .7128(9) .9908(5) .157(6) Uani ? ? 1.00000 ? ?
C2154 1.2475(7) .6093(6) 1.0286(3) .094(3) Uani ? ? 1.00000 ? ?
C216 1.1159(4) .5832(3) .9107(2) .0534(17) Uani ? ? 1.00000 ? ?
C220 .7589(3) .4037(3) .78805(18) .0504(15) Uani ? ? 1.00000 ? ?
C221 .6958(4) .3405(3) .7267(2) .0534(16) Uani ? ? 1.00000 ? ?
C222 .6834(3) .3972(3) .68613(17) .0478(15) Uani ? ? 1.00000 ? ?
O222 .7320(2) .5092(2) .70317(12) .0484(11) Uani ? ? 1.00000 ? ?
C223 .6227(4) .3351(4) .62846(19) .0581(19) Uani ? ? 1.00000 ? ?
C2231 .6119(4) .3923(4) .5800(2) .063(2) Uani ? ? 1.00000 ? ?
C2232 .7301(5) .4626(5) .5677(2) .078(3) Uani ? ? 1.00000 ? ?
C2233 .5682(5) .4693(5) .5989(3) .079(3) Uani ? ? 1.00000 ? ?
C2234 .5358(7) .3074(5) .5226(3) .106(3) Uani ? ? 1.00000 ? ?
C224 .5731(5) .2188(4) .6161(2) .070(2) Uani ? ? 1.00000 ? ?
C225 .5813(5) .1606(4) .6561(2) .075(2) Uani ? ? 1.00000 ? ?
C2251 .5239(6) .0314(4) .6413(2) .110(4) Uani ? ? 1.00000 ? ?
C2252 .6320(11) .0061(10) .6502(6) .089(4) Uiso ? ? .50000 ? ?
C2253 .4596(11) -.0174(10) .6834(6) .089(4) Uiso ? ? .50000 ? ?
C2254 .4621(13) -.0226(12) .5796(7) .104(5) Uiso ? ? .50000 ? ?
C2252' .567(2) -.0049(17) .6801(11) .288(19) Uiso ? ? .50000 ? ?
C2253' .391(2) -.0132(16) .6464(9) .167(8) Uiso ? ? .50000 ? ?
C2254' .5192(12) -.0166(11) .5803(6) .093(4) Uiso ? ? .50000 ? ?
C226 .6434(4) .2231(4) .7118(2) .064(2) Uani ? ? 1.00000 ? ?
C22 .9492(6) .3512(5) .7804(3) .087(3) Uani ? ? 1.00000 ? ?
O23 1.0052(8) .3155(6) .7484(3) .179(5) Uani ? ? 1.00000 ? ?
C24 .9459(15) .2375(11) .6992(5) .215(10) Uani ? ? 1.00000 ? ?
O101 .5172(3) .6750(4) .7165(2) .090(2) Uani ? ? 1.00000 ? ?
C101 .4839(6) .7344(6) .7553(4) .103(4) Uani ? ? 1.00000 ? ?
C1011 .5053(8) .6901(8) .6596(4) .124(5) Uani ? ? 1.00000 ? ?
C102 .4922(7) .7104(8) .8133(4) .110(4) Uani ? ? 1.00000 ? ?
O102 .4360(5) .5939(5) .8120(2) .102(3) Uani ? ? 1.00000 ? ?
C1021 .3189(7) .5374(9) .7936(4) .125(5) Uani ? ? 1.00000 ? ?
O201 .4555(7) .3325(6) .7927(4) .161(5) Uani ? ? 1.00000 ? ?
C2011 .4683(11) .3159(14) .8442(8) .272(12) Uani ? ? 1.00000 ? ?
C201 .3913(11) .2426(11) .7423(11) .219(13) Uani ? ? 1.00000 ? ?
O202 .3633(5) .3503(6) .6867(3) .143(4) Uani ? ? 1.00000 ? ?
C2021 .2827(9) .3529(17) .6466(7) .263(12) Uani ? ? 1.00000 ? ?
C202 .3211(16) .2541(12) .7020(8) .256(12) Uani ? ? 1.00000 ? ?
H110a .79203 .86638 .71122 .05500 Uiso ? ? 1.00000 ? ?
H110b .73043 .74260 .71553 .05500 Uiso ? ? 1.00000 ? ?
H1132a .91916 .72347 .97239 .12400 Uiso ? ? 1.00000 ? ?
H1132b .92466 .73340 .90841 .12400 Uiso ? ? 1.00000 ? ?
H1132c .97206 .84033 .95849 .12400 Uiso ? ? 1.00000 ? ?
H1133a .70610 .58769 .94223 .12100 Uiso ? ? 1.00000 ? ?
H1133b .63288 .62333 .90937 .12100 Uiso ? ? 1.00000 ? ?
H1133c .71192 .59647 .87812 .12100 Uiso ? ? 1.00000 ? ?
H1134a .78659 .75843 1.02421 .15200 Uiso ? ? 1.00000 ? ?
H1134b .84124 .87706 1.01245 .15200 Uiso ? ? 1.00000 ? ?
H1134c .71306 .79593 .99340 .15200 Uiso ? ? 1.00000 ? ?
H114 .78888 .93929 .94887 .06500 Uiso ? ? 1.00000 ? ?
H1152a .89907 1.25718 .91333 .15000 Uiso ? ? 1.00000 ? ?
H1152b .95130 1.18757 .92813 .15000 Uiso ? ? 1.00000 ? ?
H1152c .92379 1.19109 .86383 .15000 Uiso ? ? 1.00000 ? ?
H1153a .73786 1.15296 .96164 .20100 Uiso ? ? 1.00000 ? ?
H1153b .66909 1.02300 .94580 .20100 Uiso ? ? 1.00000 ? ?
H1153c .79229 1.08680 .97922 .20100 Uiso ? ? 1.00000 ? ?
H1154a .69957 1.15917 .86085 .12600 Uiso ? ? 1.00000 ? ?
H1154b .73027 1.09880 .81163 .12600 Uiso ? ? 1.00000 ? ?
H1154c .62976 1.02960 .83925 .12600 Uiso ? ? 1.00000 ? ?
H116 .79322 .99041 .78695 .05900 Uiso ? ? 1.00000 ? ?
H120a .86360 .82884 .63877 .06000 Uiso ? ? 1.00000 ? ?
H120b .81015 .70327 .63901 .06000 Uiso ? ? 1.00000 ? ?
H1232a 1.03386 .43211 .61182 .09400 Uiso ? ? 1.00000 ? ?
H1232b .96280 .48268 .63141 .09400 Uiso ? ? 1.00000 ? ?
H1232c .97068 .45974 .56624 .09400 Uiso ? ? 1.00000 ? ?
H1233a 1.20234 .58879 .68743 .09900 Uiso ? ? 1.00000 ? ?
H1233b 1.24337 .71251 .68692 .09900 Uiso ? ? 1.00000 ? ?
H1233c 1.13324 .64158 .70724 .09900 Uiso ? ? 1.00000 ? ?
H1234a 1.21160 .54429 .58387 .11100 Uiso ? ? 1.00000 ? ?
H1234b 1.15409 .57385 .53643 .11100 Uiso ? ? 1.00000 ? ?
H1234c 1.25647 .66863 .58323 .11100 Uiso ? ? 1.00000 ? ?
H124 1.15605 .72995 .54007 .06200 Uiso ? ? 1.00000 ? ?
H1252a 1.02482 .87609 .42448 .14900 Uiso ? ? 1.00000 ? ?
H1252b .96631 .75977 .43899 .14900 Uiso ? ? 1.00000 ? ?
H1252c .95545 .85635 .47309 .14900 Uiso ? ? 1.00000 ? ?
H1253a 1.20610 .88736 .43835 .11400 Uiso ? ? 1.00000 ? ?
H1253b 1.25244 .86842 .49475 .11400 Uiso ? ? 1.00000 ? ?
H1253c 1.14808 .76928 .45082 .11400 Uiso ? ? 1.00000 ? ?
H1254a 1.19516 1.04090 .49718 .18100 Uiso ? ? 1.00000 ? ?
H1254b 1.12619 1.02192 .54593 .18100 Uiso ? ? 1.00000 ? ?
H1254c 1.23780 1.02361 .55519 .18100 Uiso ? ? 1.00000 ? ?
H126 .97635 .87439 .57380 .06600 Uiso ? ? 1.00000 ? ?
H11a 1.00601 .91934 .78747 .06700 Uiso ? ? 1.00000 ? ?
H11b 1.05964 .89412 .73729 .06700 Uiso ? ? 1.00000 ? ?
H12a 1.03170 1.00979 .68921 .10300 Uiso ? ? 1.00000 ? ?
H12b .96096 1.02440 .73240 .10300 Uiso ? ? 1.00000 ? ?
H14a 1.17408 1.21456 .84333 .19100 Uiso ? ? 1.00000 ? ?
H14b 1.05523 1.17891 .81208 .19100 Uiso ? ? 1.00000 ? ?
H14c 1.07363 1.09697 .84114 .19100 Uiso ? ? 1.00000 ? ?
H21a .90281 .41700 .72000 .06700 Uiso ? ? 1.00000 ? ?
H21b 1.01396 .50544 .76326 .06700 Uiso ? ? 1.00000 ? ?
H22a .87483 .28893 .77653 .11200 Uiso ? ? 1.00000 ? ?
H22b .98516 .37741 .82038 .11200 Uiso ? ? 1.00000 ? ?
H210a .89527 .56883 .87449 .05800 Uiso ? ? 1.00000 ? ?
H210b .91088 .46733 .87336 .05800 Uiso ? ? 1.00000 ? ?
H2132a 1.30571 .95947 .78972 .10900 Uiso ? ? 1.00000 ? ?
H2132b 1.30677 .84944 .78612 .10900 Uiso ? ? 1.00000 ? ?
H2132c 1.19421 .84604 .77880 .10900 Uiso ? ? 1.00000 ? ?
H2133a 1.25287 1.03692 .87773 .10200 Uiso ? ? 1.00000 ? ?
H2133b 1.14158 .92312 .86621 .10200 Uiso ? ? 1.00000 ? ?
H2133c 1.22149 .97355 .92691 .10200 Uiso ? ? 1.00000 ? ?
H2134a 1.43090 1.04740 .88733 .12100 Uiso ? ? 1.00000 ? ?
H2134b 1.40300 .98757 .93798 .12100 Uiso ? ? 1.00000 ? ?
H2134c 1.43843 .94108 .88536 .12100 Uiso ? ? 1.00000 ? ?
H214 1.35649 .80867 .93093 .06300 Uiso ? ? 1.00000 ? ?
H2152a 1.32409 .49302 .96991 .16700 Uiso ? ? 1.00000 ? ?
H2152b 1.20707 .45363 .93434 .16700 Uiso ? ? 1.00000 ? ?
H2152c 1.31273 .51861 .90927 .16700 Uiso ? ? 1.00000 ? ?
H2153a 1.45961 .69685 1.01580 .23400 Uiso ? ? 1.00000 ? ?
H2153b 1.45021 .72593 .95597 .23400 Uiso ? ? 1.00000 ? ?
H2153c 1.42800 .78594 1.00944 .23400 Uiso ? ? 1.00000 ? ?
H2154a 1.28604 .58748 1.05394 .13300 Uiso ? ? 1.00000 ? ?
H2154b 1.25115 .67440 1.04803 .13300 Uiso ? ? 1.00000 ? ?
H2154c 1.16954 .54860 1.01793 .13300 Uiso ? ? 1.00000 ? ?
H216 1.07937 .51394 .92287 .06400 Uiso ? ? 1.00000 ? ?
H220a .75402 .34993 .80944 .06500 Uiso ? ? 1.00000 ? ?
H220b .72416 .44078 .80478 .06500 Uiso ? ? 1.00000 ? ?
H2232a .72557 .49942 .53785 .11200 Uiso ? ? 1.00000 ? ?
H2232b .77989 .51693 .60171 .11200 Uiso ? ? 1.00000 ? ?
H2232c .75688 .41478 .55391 .11200 Uiso ? ? 1.00000 ? ?
H2233a .56266 .50451 .56897 .11100 Uiso ? ? 1.00000 ? ?
H2233b .49311 .42514 .60627 .11100 Uiso ? ? 1.00000 ? ?
H2233c .61328 .52452 .63392 .11100 Uiso ? ? 1.00000 ? ?
H2234a .53215 .34571 .49411 .15600 Uiso ? ? 1.00000 ? ?
H2234b .56311 .26019 .50904 .15600 Uiso ? ? 1.00000 ? ?
H2234c .46212 .26181 .52936 .15600 Uiso ? ? 1.00000 ? ?
H224 .53009 .17498 .57724 .08300 Uiso ? ? 1.00000 ? ?
H2252a .60249 -.07250 .64171 .26900 Uiso ? ? .50000 ? ?
H2252b .67294 .03906 .68932 .26900 Uiso ? ? .50000 ? ?
H2252c .68006 .03757 .62430 .26900 Uiso ? ? .50000 ? ?
H2253a .42610 -.09652 .67239 .11000 Uiso ? ? .50000 ? ?
H2253b .40299 .00072 .68471 .11000 Uiso ? ? .50000 ? ?
H2253c .50721 .01127 .72085 .11000 Uiso ? ? .50000 ? ?
H2254a .42855 -.10149 .57314 .11800 Uiso ? ? .50000 ? ?
H2254b .51236 .00412 .55422 .11800 Uiso ? ? .50000 ? ?
H2254c .40571 -.00486 .57254 .11800 Uiso ? ? .50000 ? ?
H2252'a .52515 -.08558 .66912 .11000 Uiso ? ? .50000 ? ?
H2252'b .55226 .01706 .71786 .11000 Uiso ? ? .50000 ? ?
H2252'c .64096 .02376 .68181 .11000 Uiso ? ? .50000 ? ?
H2253'a .34852 -.09220 .63632 .18200 Uiso ? ? .50000 ? ?
H2253'b .36009 .01241 .61749 .18200 Uiso ? ? .50000 ? ?
H2253'c .38686 .01680 .68322 .18200 Uiso ? ? .50000 ? ?
H2254'a .48429 -.09558 .57411 .11800 Uiso ? ? .50000 ? ?
H2254'b .59447 .01301 .57452 .11800 Uiso ? ? .50000 ? ?
H2254'c .48046 .00236 .55478 .11800 Uiso ? ? .50000 ? ?
H226 .65319 .18612 .74134 .07800 Uiso ? ? 1.00000 ? ?
H24a .98603 .21305 .67733 .29300 Uiso ? ? 1.00000 ? ?
H24b .88469 .17013 .70777 .29300 Uiso ? ? 1.00000 ? ?
H24c .90837 .26148 .67360 .29300 Uiso ? ? 1.00000 ? ?
H1011a .43284 .67772 .64744 .16900 Uiso ? ? 1.00000 ? ?
H1011b .56021 .76487 .65989 .16900 Uiso ? ? 1.00000 ? ?
H1011c .51554 .63881 .63348 .16900 Uiso ? ? 1.00000 ? ?
H101a .40884 .71232 .74058 .11600 Uiso ? ? 1.00000 ? ?
H101b .53103 .81256 .75905 .11600 Uiso ? ? 1.00000 ? ?
H102a .46073 .74377 .83716 .12900 Uiso ? ? 1.00000 ? ?
H102b .56885 .74285 .83000 .12900 Uiso ? ? 1.00000 ? ?
H1021a .30115 .53694 .75384 .17100 Uiso ? ? 1.00000 ? ?
H1021b .29084 .57550 .81695 .17100 Uiso ? ? 1.00000 ? ?
H1021c .28673 .46300 .79777 .17100 Uiso ? ? 1.00000 ? ?
H2011a .54475 .34199 .85796 .41400 Uiso ? ? 1.00000 ? ?
H2011b .42436 .23851 .84238 .41400 Uiso ? ? 1.00000 ? ?
H2011c .44504 .35610 .87011 .41400 Uiso ? ? 1.00000 ? ?
H201a .44246 .23027 .72510 .22000 Uiso ? ? 1.00000 ? ?
H201b .34579 .17964 .75825 .22000 Uiso ? ? 1.00000 ? ?
H202a .30356 .19585 .66814 .26500 Uiso ? ? 1.00000 ? ?
H202b .25799 .23851 .71699 .26500 Uiso ? ? 1.00000 ? ?
H2021a .23104 .36223 .66672 .35500 Uiso ? ? 1.00000 ? ?
H2021b .31814 .41581 .62891 .35500 Uiso ? ? 1.00000 ? ?
H2021c .24096 .28676 .61662 .35500 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 ? 0 148 .002014 .002014 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 244 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
K ? 0 2 .179016 .25 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 4 .004028 .002991 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 20 .007996 .005981 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Yb ? 0 2 -.883972 5.548 '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
N11 Yb O112 . . . 78.70(12) ?
N11 Yb O122 . . . 77.61(14) ?
N11 Yb N21 . . . 177.21(12) ?
N11 Yb O212 . . . 103.73(11) ?
N11 Yb O222 . . . 99.30(12) ?
O112 Yb O122 . . . 155.88(15) ?
O112 Yb N21 . . . 98.85(13) ?
O112 Yb O212 . . . 94.13(12) ?
O112 Yb O222 . . . 87.95(11) ?
O122 Yb N21 . . . 104.73(14) ?
O122 Yb O212 . . . 95.78(12) ?
O122 Yb O222 . . . 91.45(10) ?
N21 Yb O212 . . . 77.68(11) ?
N21 Yb O222 . . . 79.21(12) ?
O212 Yb O222 . . . 156.85(13) ?
O112 K O222 . . . 63.51(9) ?
O112 K O101 . . . 96.19(11) ?
O112 K O102 . . . 106.97(12) ?
O112 K O201 . . . 120.7(2) ?
O112 K O202 . . . 168.12(18) ?
O222 K O101 . . . 111.47(13) ?
O222 K O102 . . . 167.46(13) ?
O222 K O201 . . . 105.4(2) ?
O222 K O202 . . . 104.63(17) ?
O101 K O102 . . . 59.79(17) ?
O101 K O201 . . . 136.7(2) ?
O101 K O202 . . . 87.7(2) ?
O102 K O201 . . . 86.4(3) ?
O102 K O202 . . . 84.7(2) ?
O201 K O202 . . . 61.1(2) ?
Yb N11 C110 . . . 108.9(2) ?
Yb N11 C120 . . . 107.7(3) ?
Yb N11 C11 . . . 105.9(3) ?
C110 N11 C120 . . . 106.3(3) ?
C110 N11 C11 . . . 113.1(4) ?
C120 N11 C11 . . . 114.7(3) ?
N11 C110 C111 . . . 116.4(4) ?
N11 C110 H110a . . . 107.6 ?
N11 C110 H110b . . . 108.2 ?
C111 C110 H110a . . . 107.7 ?
C111 C110 H110b . . . 108.2 ?
H110a C110 H110b . . . 108.5 ?
C110 C111 C112 . . . 118.8(4) ?
C110 C111 C116 . . . 120.2(5) ?
C112 C111 C116 . . . 120.8(4) ?
C111 C112 O112 . . . 118.7(4) ?
C111 C112 C113 . . . 118.1(5) ?
O112 C112 C113 . . . 123.2(4) ?
Yb O112 K . . . 102.97(9) ?
Yb O112 C112 . . . 135.8(3) ?
K O112 C112 . . . 104.7(3) ?
C112 C113 C1131 . . . 120.6(5) ?
C112 C113 C114 . . . 118.1(5) ?
C1131 C113 C114 . . . 121.3(4) ?
C113 C1131 C1132 . . . 107.8(5) ?
C113 C1131 C1133 . . . 110.9(4) ?
C113 C1131 C1134 . . . 111.8(6) ?
C1132 C1131 C1133 . . . 111.1(6) ?
C1132 C1131 C1134 . . . 106.3(5) ?
C1133 C1131 C1134 . . . 108.8(5) ?
C1131 C1132 H1132a . . . 111.0 ?
C1131 C1132 H1132b . . . 110.2 ?
C1131 C1132 H1132c . . . 111.8 ?
H1132a C1132 H1132b . . . 107.6 ?
H1132a C1132 H1132c . . . 108.8 ?
H1132b C1132 H1132c . . . 107.3 ?
C1131 C1133 H1133a . . . 110.8 ?
C1131 C1133 H1133b . . . 109.8 ?
C1131 C1133 H1133c . . . 110.0 ?
H1133a C1133 H1133b . . . 109.2 ?
H1133a C1133 H1133c . . . 109.2 ?
H1133b C1133 H1133c . . . 107.8 ?
C1131 C1134 H1134a . . . 112.4 ?
C1131 C1134 H1134b . . . 112.9 ?
C1131 C1134 H1134c . . . 109.2 ?
H1134a C1134 H1134b . . . 110.1 ?
H1134a C1134 H1134c . . . 106.2 ?
H1134b C1134 H1134c . . . 105.7 ?
C113 C114 C115 . . . 124.0(4) ?
C113 C114 H114 . . . 117.7 ?
C115 C114 H114 . . . 118.3 ?
C114 C115 C1151 . . . 120.9(4) ?
C114 C115 C116 . . . 116.4(5) ?
C1151 C115 C116 . . . 122.7(5) ?
C115 C1151 C1152 . . . 108.7(6) ?
C115 C1151 C1153 . . . 112.2(6) ?
C115 C1151 C1154 . . . 110.7(4) ?
C1152 C1151 C1153 . . . 109.2(5) ?
C1152 C1151 C1154 . . . 107.0(6) ?
C1153 C1151 C1154 . . . 109.0(8) ?
C1151 C1152 H1152a . . . 112.2 ?
C1151 C1152 H1152b . . . 109.5 ?
C1151 C1152 H1152c . . . 111.2 ?
H1152a C1152 H1152b . . . 107.9 ?
H1152a C1152 H1152c . . . 109.3 ?
H1152b C1152 H1152c . . . 106.6 ?
C1151 C1153 H1153a . . . 110.1 ?
C1151 C1153 H1153b . . . 109.6 ?
C1151 C1153 H1153c . . . 111.6 ?
H1153a C1153 H1153b . . . 106.0 ?
H1153a C1153 H1153c . . . 110.6 ?
H1153b C1153 H1153c . . . 108.9 ?
C1151 C1154 H1154a . . . 112.3 ?
C1151 C1154 H1154b . . . 110.0 ?
C1151 C1154 H1154c . . . 112.9 ?
H1154a C1154 H1154b . . . 106.3 ?
H1154a C1154 H1154c . . . 109.0 ?
H1154b C1154 H1154c . . . 106.0 ?
C111 C116 C115 . . . 122.7(5) ?
C111 C116 H116 . . . 119.4 ?
C115 C116 H116 . . . 117.9 ?
N11 C120 C121 . . . 118.4(4) ?
N11 C120 H120a . . . 107.4 ?
N11 C120 H120b . . . 108.4 ?
C121 C120 H120a . . . 106.7 ?
C121 C120 H120b . . . 107.5 ?
H120a C120 H120b . . . 108.2 ?
C120 C121 C122 . . . 119.0(4) ?
C120 C121 C126 . . . 119.4(5) ?
C122 C121 C126 . . . 121.0(5) ?
C121 C122 O122 . . . 119.5(5) ?
C121 C122 C123 . . . 118.0(4) ?
O122 C122 C123 . . . 122.6(5) ?
Yb O122 C122 . . . 144.5(4) ?
C122 C123 C1231 . . . 121.4(4) ?
C122 C123 C124 . . . 117.9(5) ?
C1231 C123 C124 . . . 120.7(5) ?
C123 C1231 C1232 . . . 109.4(5) ?
C123 C1231 C1233 . . . 109.3(4) ?
C123 C1231 C1234 . . . 112.7(5) ?
C1232 C1231 C1233 . . . 108.9(4) ?
C1232 C1231 C1234 . . . 108.6(4) ?
C1233 C1231 C1234 . . . 107.9(5) ?
C1231 C1232 H1232a . . . 109.8 ?
C1231 C1232 H1232b . . . 111.4 ?
C1231 C1232 H1232c . . . 109.2 ?
H1232a C1232 H1232b . . . 110.1 ?
H1232a C1232 H1232c . . . 107.3 ?
H1232b C1232 H1232c . . . 108.9 ?
C1231 C1233 H1233a . . . 111.6 ?
C1231 C1233 H1233b . . . 110.1 ?
C1231 C1233 H1233c . . . 111.3 ?
H1233a C1233 H1233b . . . 108.1 ?
H1233a C1233 H1233c . . . 108.5 ?
H1233b C1233 H1233c . . . 107.1 ?
C1231 C1234 H1234a . . . 110.1 ?
C1231 C1234 H1234b . . . 111.9 ?
C1231 C1234 H1234c . . . 109.9 ?
H1234a C1234 H1234b . . . 108.7 ?
H1234a C1234 H1234c . . . 106.9 ?
H1234b C1234 H1234c . . . 109.1 ?
C123 C124 C125 . . . 124.4(5) ?
C123 C124 H124 . . . 117.7 ?
C125 C124 H124 . . . 117.9 ?
C124 C125 C1251 . . . 123.4(5) ?
C124 C125 C126 . . . 115.8(4) ?
C1251 C125 C126 . . . 120.8(6) ?
C125 C1251 C1252 . . . 108.8(5) ?
C125 C1251 C1253 . . . 112.5(6) ?
C125 C1251 C1254 . . . 109.7(5) ?
C1252 C1251 C1253 . . . 107.4(5) ?
C1252 C1251 C1254 . . . 110.6(8) ?
C1253 C1251 C1254 . . . 107.9(6) ?
C1251 C1252 H1252a . . . 109.4 ?
C1251 C1252 H1252b . . . 110.2 ?
C1251 C1252 H1252c . . . 110.8 ?
H1252a C1252 H1252b . . . 107.9 ?
H1252a C1252 H1252c . . . 108.4 ?
H1252b C1252 H1252c . . . 110.1 ?
C1251 C1253 H1253a . . . 110.5 ?
C1251 C1253 H1253b . . . 110.9 ?
C1251 C1253 H1253c . . . 110.7 ?
H1253a C1253 H1253b . . . 107.7 ?
H1253a C1253 H1253c . . . 108.4 ?
H1253b C1253 H1253c . . . 108.6 ?
C1251 C1254 H1254a . . . 111.4 ?
C1251 C1254 H1254b . . . 109.8 ?
C1251 C1254 H1254c . . . 109.6 ?
H1254a C1254 H1254b . . . 109.8 ?
H1254a C1254 H1254c . . . 109.1 ?
H1254b C1254 H1254c . . . 107.0 ?
C121 C126 C125 . . . 123.0(6) ?
C121 C126 H126 . . . 118.6 ?
C125 C126 H126 . . . 118.3 ?
N11 C11 C12 . . . 115.8(5) ?
N11 C11 H11a . . . 108.3 ?
N11 C11 H11b . . . 108.3 ?
C12 C11 H11a . . . 107.2 ?
C12 C11 H11b . . . 107.5 ?
H11a C11 H11b . . . 109.6 ?
C11 C12 O13 . . . 110.0(6) ?
C11 C12 H12a . . . 109.6 ?
C11 C12 H12b . . . 109.2 ?
O13 C12 H12a . . . 110.8 ?
O13 C12 H12b . . . 111.0 ?
H12a C12 H12b . . . 106.2 ?
C12 O13 C14 . . . 115.1(6) ?
O13 C14 H14a . . . 114.0 ?
O13 C14 H14b . . . 110.2 ?
O13 C14 H14c . . . 111.7 ?
H14a C14 H14b . . . 106.6 ?
H14a C14 H14c . . . 108.6 ?
H14b C14 H14c . . . 105.4 ?
Yb N21 C21 . . . 107.9(3) ?
Yb N21 C210 . . . 108.3(2) ?
Yb N21 C220 . . . 107.7(3) ?
C21 N21 C210 . . . 112.7(4) ?
C21 N21 C220 . . . 114.3(3) ?
C210 N21 C220 . . . 105.8(3) ?
N21 C21 C22 . . . 115.8(5) ?
N21 C21 H21a . . . 107.9 ?
N21 C21 H21b . . . 108.2 ?
C22 C21 H21a . . . 108.4 ?
C22 C21 H21b . . . 108.0 ?
H21a C21 H21b . . . 108.3 ?
N21 C210 C211 . . . 115.8(4) ?
N21 C210 H210a . . . 107.8 ?
N21 C210 H210b . . . 107.9 ?
C211 C210 H210a . . . 108.2 ?
C211 C210 H210b . . . 107.8 ?
H210a C210 H210b . . . 109.3 ?
C210 C211 C212 . . . 120.2(5) ?
C210 C211 C216 . . . 118.8(4) ?
C212 C211 C216 . . . 120.8(4) ?
C211 C212 O212 . . . 118.8(3) ?
C211 C212 C213 . . . 118.7(5) ?
O212 C212 C213 . . . 122.4(4) ?
Yb O212 C212 . . . 142.5(2) ?
C212 C213 C2131 . . . 120.8(5) ?
C212 C213 C214 . . . 117.0(4) ?
C2131 C213 C214 . . . 122.1(4) ?
C213 C2131 C2132 . . . 110.4(4) ?
C213 C2131 C2133 . . . 109.9(4) ?
C213 C2131 C2134 . . . 112.3(5) ?
C2132 C2131 C2133 . . . 110.0(5) ?
C2132 C2131 C2134 . . . 107.4(4) ?
C2133 C2131 C2134 . . . 106.8(4) ?
C2131 C2132 H2132a . . . 112.0 ?
C2131 C2132 H2132b . . . 110.4 ?
C2131 C2132 H2132c . . . 108.4 ?
H2132a C2132 H2132b . . . 110.5 ?
H2132a C2132 H2132c . . . 108.3 ?
H2132b C2132 H2132c . . . 107.1 ?
C2131 C2133 H2133a . . . 110.5 ?
C2131 C2133 H2133b . . . 109.5 ?
C2131 C2133 H2133c . . . 109.4 ?
H2133a C2133 H2133b . . . 109.4 ?
H2133a C2133 H2133c . . . 108.9 ?
H2133b C2133 H2133c . . . 109.0 ?
C2131 C2134 H2134a . . . 109.4 ?
C2131 C2134 H2134b . . . 108.7 ?
C2131 C2134 H2134c . . . 109.6 ?
H2134a C2134 H2134b . . . 108.9 ?
H2134a C2134 H2134c . . . 110.0 ?
H2134b C2134 H2134c . . . 110.1 ?
C213 C214 C215 . . . 125.3(4) ?
C213 C214 H214 . . . 117.9 ?
C215 C214 H214 . . . 116.8 ?
C214 C215 C2151 . . . 123.9(4) ?
C214 C215 C216 . . . 115.4(5) ?
C2151 C215 C216 . . . 120.8(5) ?
C215 C2151 C2152 . . . 110.5(5) ?
C215 C2151 C2153 . . . 112.0(7) ?
C215 C2151 C2154 . . . 109.1(6) ?
C2152 C2151 C2153 . . . 109.8(8) ?
C2152 C2151 C2154 . . . 107.1(6) ?
C2153 C2151 C2154 . . . 108.1(6) ?
C2151 C2152 H2152a . . . 110.4 ?
C2151 C2152 H2152b . . . 113.0 ?
C2151 C2152 H2152c . . . 109.6 ?
H2152a C2152 H2152b . . . 109.3 ?
H2152a C2152 H2152c . . . 105.3 ?
H2152b C2152 H2152c . . . 108.9 ?
C2151 C2153 H2153a . . . 114.5 ?
C2151 C2153 H2153b . . . 110.5 ?
C2151 C2153 H2153c . . . 111.2 ?
H2153a C2153 H2153b . . . 108.0 ?
H2153a C2153 H2153c . . . 108.2 ?
H2153b C2153 H2153c . . . 103.9 ?
C2151 C2154 H2154a . . . 110.2 ?
C2151 C2154 H2154b . . . 111.8 ?
C2151 C2154 H2154c . . . 108.7 ?
H2154a C2154 H2154b . . . 110.4 ?
H2154a C2154 H2154c . . . 106.9 ?
H2154b C2154 H2154c . . . 108.7 ?
C211 C216 C215 . . . 122.7(4) ?
C211 C216 H216 . . . 119.5 ?
C215 C216 H216 . . . 117.8 ?
N21 C220 C221 . . . 114.7(4) ?
N21 C220 H220a . . . 108.1 ?
N21 C220 H220b . . . 108.8 ?
C221 C220 H220a . . . 107.5 ?
C221 C220 H220b . . . 108.5 ?
H220a C220 H220b . . . 109.1 ?
C220 C221 C222 . . . 120.2(4) ?
C220 C221 C226 . . . 118.9(5) ?
C222 C221 C226 . . . 120.7(4) ?
C221 C222 O222 . . . 118.4(3) ?
C221 C222 C223 . . . 118.9(4) ?
O222 C222 C223 . . . 122.6(5) ?
Yb O222 K . . . 105.54(12) ?
Yb O222 C222 . . . 136.0(3) ?
K O222 C222 . . . 100.6(3) ?
C222 C223 C2231 . . . 122.1(4) ?
C222 C223 C224 . . . 117.7(5) ?
C2231 C223 C224 . . . 120.1(4) ?
C223 C2231 C2232 . . . 107.0(5) ?
C223 C2231 C2233 . . . 111.8(5) ?
C223 C2231 C2234 . . . 112.5(5) ?
C2232 C2231 C2233 . . . 109.1(5) ?
C2232 C2231 C2234 . . . 107.5(5) ?
C2233 C2231 C2234 . . . 108.8(6) ?
C2231 C2232 H2232a . . . 108.6 ?
C2231 C2232 H2232b . . . 110.7 ?
C2231 C2232 H2232c . . . 109.9 ?
H2232a C2232 H2232b . . . 109.2 ?
H2232a C2232 H2232c . . . 108.5 ?
H2232b C2232 H2232c . . . 109.9 ?
C2231 C2233 H2233a . . . 110.9 ?
C2231 C2233 H2233b . . . 109.4 ?
C2231 C2233 H2233c . . . 112.1 ?
H2233a C2233 H2233b . . . 107.2 ?
H2233a C2233 H2233c . . . 109.7 ?
H2233b C2233 H2233c . . . 107.3 ?
C2231 C2234 H2234a . . . 109.8 ?
C2231 C2234 H2234b . . . 110.5 ?
C2231 C2234 H2234c . . . 109.1 ?
H2234a C2234 H2234b . . . 109.9 ?
H2234a C2234 H2234c . . . 108.9 ?
H2234b C2234 H2234c . . . 108.7 ?
C223 C224 C225 . . . 124.2(4) ?
C223 C224 H224 . . . 118.9 ?
C225 C224 H224 . . . 116.9 ?
C224 C225 C2251 . . . 123.0(4) ?
C224 C225 C226 . . . 117.2(5) ?
C2251 C225 C226 . . . 119.8(5) ?
C225 C2251 C2252 . . . 104.9(6) ?
C225 C2251 C2253 . . . 112.7(7) ?
C225 C2251 C2254 . . . 113.0(8) ?
C225 C2251 C2252' . . . 112.6(9) ?
C225 C2251 C2253' . . . 104.2(9) ?
C225 C2251 C2254' . . . 112.8(7) ?
C2252 C2251 C2253 . . . 104.0(9) ?
C2252 C2251 C2254 . . . 107.4(10) ?
C2253 C2251 C2254 . . . 113.8(8) ?
C2252' C2251 C2253' . . . 108.4(14) ?
C2252' C2251 C2254' . . . 112.5(15) ?
C2253' C2251 C2254' . . . 105.5(9) ?
C2251 C2252 H2252a . . . 109.4 ?
C2251 C2252 H2252b . . . 109.5 ?
C2251 C2252 H2252c . . . 109.4 ?
C2251 C2252 H2252'c . . . 90.9(15) ?
H2252a C2252 H2252b . . . 109.5 ?
H2252a C2252 H2252c . . . 109.4 ?
H2252b C2252 H2252c . . . 109.5 ?
C2251 C2253 H2253a . . . 109.4 ?
C2251 C2253 H2253b . . . 109.4 ?
C2251 C2253 H2253c . . . 109.4 ?
H2253a C2253 H2253b . . . 109.5 ?
H2253a C2253 H2253c . . . 109.5 ?
H2253b C2253 H2253c . . . 109.5 ?
C2251 C2254 H2254a . . . 109.4 ?
C2251 C2254 H2254b . . . 109.5 ?
C2251 C2254 H2254c . . . 109.3 ?
H2254a C2254 H2254b . . . 109.7 ?
H2254a C2254 H2254c . . . 109.4 ?
H2254b C2254 H2254c . . . 109.6 ?
C2251 C2252' H2252'a . . . 108 ?
C2251 C2252' H2252'b . . . 107 ?
C2251 C2252' H2252'c . . . 112 ?
H2252'a C2252' H2252'b . . . 106 ?
H2252'a C2252' H2252'c . . . 112 ?
H2252'b C2252' H2252'c . . . 111 ?
C2251 C2253' H2253'a . . . 110 ?
C2251 C2253' H2253'b . . . 108.0 ?
C2251 C2253' H2253'c . . . 111.3 ?
H2253'a C2253' H2253'b . . . 106.8 ?
H2253'a C2253' H2253'c . . . 112 ?
H2253'b C2253' H2253'c . . . 108 ?
C2251 C2254' H2254'a . . . 108.9 ?
C2251 C2254' H2254'b . . . 108.2 ?
C2251 C2254' H2254'c . . . 110.2 ?
H2254'a C2254' H2254'b . . . 108.5 ?
H2254'a C2254' H2254'c . . . 111.0 ?
H2254'b C2254' H2254'c . . . 110.0 ?
C221 C226 C225 . . . 121.1(5) ?
C221 C226 H226 . . . 118.6 ?
C225 C226 H226 . . . 120.3 ?
C21 C22 O23 . . . 112.7(6) ?
C21 C22 H22a . . . 108.2 ?
C21 C22 H22b . . . 108.9 ?
O23 C22 H22a . . . 108.5 ?
O23 C22 H22b . . . 109.8 ?
H22a C22 H22b . . . 108.6 ?
C22 O23 C24 . . . 116.4(12) ?
O23 C24 H24a . . . 115.5 ?
O23 C24 H24b . . . 109.9 ?
O23 C24 H24c . . . 111.7 ?
H24a C24 H24b . . . 106.5 ?
H24a C24 H24c . . . 107.9 ?
H24b C24 H24c . . . 104.6 ?
K O101 C101 . . . 117.7(5) ?
K O101 C1011 . . . 129.3(6) ?
C101 O101 C1011 . . . 112.4(8) ?
O101 C101 C102 . . . 110.0(9) ?
O101 C101 H101a . . . 109.4 ?
O101 C101 H101b . . . 109.4 ?
C102 C101 H101a . . . 109.3 ?
C102 C101 H101b . . . 109.2 ?
H101a C101 H101b . . . 109.5 ?
O101 C1011 H1011a . . . 109.8 ?
O101 C1011 H1011b . . . 108.6 ?
O101 C1011 H1011c . . . 109.7 ?
H1011a C1011 H1011b . . . 109.7 ?
H1011a C1011 H1011c . . . 109.4 ?
H1011b C1011 H1011c . . . 109.7 ?
C101 C102 O102 . . . 114.2(6) ?
C101 C102 H102a . . . 108.4 ?
C101 C102 H102b . . . 108.4 ?
O102 C102 H102a . . . 108.2 ?
O102 C102 H102b . . . 108.2 ?
H102a C102 H102b . . . 109.5 ?
K O102 C102 . . . 101.9(5) ?
K O102 C1021 . . . 122.6(5) ?
C102 O102 C1021 . . . 114.1(9) ?
O102 C1021 H1021a . . . 109.3 ?
O102 C1021 H1021b . . . 109.2 ?
O102 C1021 H1021c . . . 109.5 ?
H1021a C1021 H1021b . . . 109.4 ?
H1021a C1021 H1021c . . . 109.8 ?
H1021b C1021 H1021c . . . 109.7 ?
K O201 C2011 . . . 128.6(7) ?
K O201 C201 . . . 108.2(10) ?
C2011 O201 C201 . . . 122.3(13) ?
O201 C2011 H2011a . . . 109.4 ?
O201 C2011 H2011b . . . 109.5 ?
O201 C2011 H2011c . . . 109 ?
H2011a C2011 H2011b . . . 110 ?
H2011a C2011 H2011c . . . 109.5 ?
H2011b C2011 H2011c . . . 109.3 ?
O201 C201 C202 . . . 117.6(15) ?
O201 C201 H201a . . . 105.7 ?
O201 C201 H201b . . . 104 ?
C202 C201 H201a . . . 112 ?
C202 C201 H201b . . . 108.5 ?
H201a C201 H201b . . . 109.3 ?
K O202 C2021 . . . 130.2(9) ?
K O202 C202 . . . 115.9(9) ?
C2021 O202 C202 . . . 111.8(12) ?
O202 C2021 H2021a . . . 110.0 ?
O202 C2021 H2021b . . . 111.0 ?
O202 C2021 H2021c . . . 113 ?
H2021a C2021 H2021b . . . 107 ?
H2021a C2021 H2021c . . . 107.2 ?
H2021b C2021 H2021c . . . 108.5 ?
C201 C202 O202 . . . 117.1(13) ?
C201 C202 H202a . . . 103 ?
C201 C202 H202b . . . 106.9 ?
O202 C202 H202a . . . 108.4 ?
O202 C202 H202b . . . 111 ?
H202a C202 H202b . . . 110.5 ?
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
Yb N11 . . 2.528(4) ?
Yb O112 . . 2.174(4) ?
Yb O122 . . 2.116(3) ?
Yb N21 . . 2.508(4) ?
Yb O212 . . 2.132(3) ?
Yb O222 . . 2.171(2) ?
K O112 . . 2.905(3) ?
K O222 . . 2.827(4) ?
K O101 . . 2.799(6) ?
K O102 . . 2.804(7) ?
K O201 . . 2.741(8) ?
K O202 . . 2.813(5) ?
N11 C110 . . 1.493(7) ?
N11 C120 . . 1.470(5) ?
N11 C11 . . 1.474(4) ?
C110 C111 . . 1.507(6) ?
C110 H110a . . .957 ?
C110 H110b . . .954 ?
C111 C112 . . 1.410(7) ?
C111 C116 . . 1.370(8) ?
C112 O112 . . 1.341(6) ?
C112 C113 . . 1.427(6) ?
C113 C1131 . . 1.543(8) ?
C113 C114 . . 1.390(8) ?
C1131 C1132 . . 1.538(12) ?
C1131 C1133 . . 1.535(7) ?
C1131 C1134 . . 1.540(9) ?
C1132 H1132a . . .952 ?
C1132 H1132b . . .970 ?
C1132 H1132c . . .956 ?
C1133 H1133a . . .943 ?
C1133 H1133b . . .960 ?
C1133 H1133c . . .960 ?
C1134 H1134a . . .943 ?
C1134 H1134b . . .950 ?
C1134 H1134c . . .996 ?
C114 C115 . . 1.388(8) ?
C114 H114 . . .958 ?
C115 C1151 . . 1.544(10) ?
C115 C116 . . 1.386(7) ?
C1151 C1152 . . 1.538(8) ?
C1151 C1153 . . 1.507(11) ?
C1151 C1154 . . 1.498(11) ?
C1152 H1152a . . .943 ?
C1152 H1152b . . .975 ?
C1152 H1152c . . .959 ?
C1153 H1153a . . .961 ?
C1153 H1153b . . .981 ?
C1153 H1153c . . .926 ?
C1154 H1154a . . .951 ?
C1154 H1154b . . .987 ?
C1154 H1154c . . .955 ?
C116 H116 . . .966 ?
C120 C121 . . 1.516(8) ?
C120 H120a . . .963 ?
C120 H120b . . .953 ?
C121 C122 . . 1.410(8) ?
C121 C126 . . 1.377(7) ?
C122 O122 . . 1.324(5) ?
C122 C123 . . 1.423(7) ?
C123 C1231 . . 1.530(9) ?
C123 C124 . . 1.405(6) ?
C1231 C1232 . . 1.532(6) ?
C1231 C1233 . . 1.539(7) ?
C1231 C1234 . . 1.517(9) ?
C1232 H1232a . . .956 ?
C1232 H1232b . . .937 ?
C1232 H1232c . . .970 ?
C1233 H1233a . . .949 ?
C1233 H1233b . . .967 ?
C1233 H1233c . . .962 ?
C1234 H1234a . . .968 ?
C1234 H1234b . . .941 ?
C1234 H1234c . . .963 ?
C124 C125 . . 1.390(9) ?
C124 H124 . . .955 ?
C125 C1251 . . 1.527(8) ?
C125 C126 . . 1.384(8) ?
C1251 C1252 . . 1.537(10) ?
C1251 C1253 . . 1.531(11) ?
C1251 C1254 . . 1.528(9) ?
C1252 H1252a . . .969 ?
C1252 H1252b . . .949 ?
C1252 H1252c . . .944 ?
C1253 H1253a . . .962 ?
C1253 H1253b . . .960 ?
C1253 H1253c . . .951 ?
C1254 H1254a . . .936 ?
C1254 H1254b . . .960 ?
C1254 H1254c . . .969 ?
C126 H126 . . .964 ?
C11 C12 . . 1.535(9) ?
C11 H11a . . .952 ?
C11 H11b . . .946 ?
C12 O13 . . 1.402(6) ?
C12 H12a . . .965 ?
C12 H12b . . .975 ?
O13 C14 . . 1.395(13) ?
C14 H14a . . .948 ?
C14 H14b . . .987 ?
C14 H14c . . .963 ?
N21 C21 . . 1.479(7) ?
N21 C210 . . 1.495(5) ?
N21 C220 . . 1.499(5) ?
C21 C22 . . 1.531(11) ?
C21 H21a . . .962 ?
C21 H21b . . .952 ?
C210 C211 . . 1.504(6) ?
C210 H210a . . .949 ?
C210 H210b . . .953 ?
C211 C212 . . 1.402(6) ?
C211 C216 . . 1.383(8) ?
C212 O212 . . 1.337(6) ?
C212 C213 . . 1.419(5) ?
C213 C2131 . . 1.525(7) ?
C213 C214 . . 1.397(8) ?
C2131 C2132 . . 1.539(7) ?
C2131 C2133 . . 1.523(10) ?
C2131 C2134 . . 1.542(7) ?
C2132 H2132a . . .937 ?
C2132 H2132b . . .951 ?
C2132 H2132c . . .977 ?
C2133 H2133a . . .951 ?
C2133 H2133b . . .950 ?
C2133 H2133c . . .956 ?
C2134 H2134a . . .954 ?
C2134 H2134b . . .953 ?
C2134 H2134c . . .940 ?
C214 C215 . . 1.392(7) ?
C214 H214 . . .980 ?
C215 C2151 . . 1.534(10) ?
C215 C216 . . 1.384(6) ?
C2151 C2152 . . 1.524(13) ?
C2151 C2153 . . 1.510(9) ?
C2151 C2154 . . 1.523(9) ?
C2152 H2152a . . .973 ?
C2152 H2152b . . .928 ?
C2152 H2152c . . .978 ?
C2153 H2153a . . .932 ?
C2153 H2153b . . .986 ?
C2153 H2153c . . .984 ?
C2154 H2154a . . .955 ?
C2154 H2154b . . .934 ?
C2154 H2154c . . .976 ?
C216 H216 . . .965 ?
C220 C221 . . 1.500(5) ?
C220 H220a . . .960 ?
C220 H220b . . .944 ?
C221 C222 . . 1.399(7) ?
C221 C226 . . 1.406(6) ?
C222 O222 . . 1.345(5) ?
C222 C223 . . 1.419(5) ?
C223 C2231 . . 1.545(8) ?
C223 C224 . . 1.397(7) ?
C2231 C2232 . . 1.548(8) ?
C2231 C2233 . . 1.521(11) ?
C2231 C2234 . . 1.536(7) ?
C2232 H2232a . . .960 ?
C2232 H2232b . . .943 ?
C2232 H2232c . . .952 ?
C2233 H2233a . . .949 ?
C2233 H2233b . . .977 ?
C2233 H2233c . . .949 ?
C2234 H2234a . . .946 ?
C2234 H2234b . . .949 ?
C2234 H2234c . . .960 ?
C224 C225 . . 1.385(9) ?
C224 H224 . . .966 ?
C225 C2251 . . 1.547(7) ?
C225 C226 . . 1.388(6) ?
C2251 C2252 . . 1.73(2) ?
C2251 C2253 . . 1.441(15) ?
C2251 C2254 . . 1.487(15) ?
C2251 C2252' . . 1.35(3) ?
C2251 C2253' . . 1.67(3) ?
C2251 C2254' . . 1.472(16) ?
C2252 H2252a . . .950 ?
C2252 H2252b . . .949 ?
C2252 H2252c . . .951 ?
C2253 H2253a . . .950 ?
C2253 H2253b . . .950 ?
C2253 H2253c . . .949 ?
C2254 H2254a . . .949 ?
C2254 H2254b . . .947 ?
C2254 H2254c . . .95 ?
C2252' H2252'a . . .96 ?
C2252' H2252'b . . .97 ?
C2252' H2252'c . . .90 ?
C2253' H2253'a . . .943 ?
C2253' H2253'b . . .99 ?
C2253' H2253'c . . .93 ?
C2254' H2254'a . . .950 ?
C2254' H2254'b . . .961 ?
C2254' H2254'c . . .932 ?
C226 H226 . . .977 ?
C22 O23 . . 1.352(15) ?
C22 H22a . . .962 ?
C22 H22b . . .949 ?
O23 C24 . . 1.327(12) ?
C24 H24a . . .95 ?
C24 H24b . . .989 ?
C24 H24c . . .971 ?
O101 C101 . . 1.410(11) ?
O101 C1011 . . 1.406(12) ?
C101 C102 . . 1.475(14) ?
C101 H101a . . .950 ?
C101 H101b . . .950 ?
C1011 H1011a . . .950 ?
C1011 H1011b . . .952 ?
C1011 H1011c . . .951 ?
C102 O102 . . 1.427(11) ?
C102 H102a . . .950 ?
C102 H102b . . .950 ?
O102 C1021 . . 1.411(10) ?
C1021 H1021a . . .950 ?
C1021 H1021b . . .951 ?
C1021 H1021c . . .946 ?
O201 C2011 . . 1.29(2) ?
O201 C201 . . 1.42(2) ?
C2011 H2011a . . .949 ?
C2011 H2011b . . .946 ?
C2011 H2011c . . .96 ?
C201 C202 . . 1.39(3) ?
C201 H201a . . .93 ?
C201 H201b . . .97 ?
O202 C2021 . . 1.43(2) ?
O202 C202 . . 1.32(2) ?
C2021 H2021a . . .954 ?
C2021 H2021b . . .97 ?
C2021 H2021c . . .942 ?
C202 H202a . . .964 ?
C202 H202b . . .92 ?
