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#$Date: 2016-03-26 01:33:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180109 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/07/7100712.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_7100712
loop_
_publ_author_name
'Leslie D. Field'
'Glen Berenger Deacon'
'Cameron Jones'
'Peter Junk'
'Danielle L. Kay'
'Anthony F. Masters'
'A.F. Richards'
_publ_section_title
;
Dinuclear alkynyllanthanoid(II) dications with
tri-tert-butyldiphospha-cyclopentadienyl or pentaphenylcyclopentadienyl
counter ions.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b514358f
_journal_year                    2006
_chemical_formula_sum            'C130 H152 O14 Yb2'
_chemical_formula_weight         2284.60
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 111.4124(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.9306(2)
_cell_length_b                   22.2060(2)
_cell_length_c                   20.6683(1)
_cell_measurement_temperature    123(2)
_cell_volume                     11080(4)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.370
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100712
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.473803(6) 0.063046(6) 0.432072(7) 0.01543(4) Uani 1 1 d . . .
O1 O 0.49650(10) 0.06316(12) 0.32258(13) 0.0265(6) Uani 1 1 d . . .
C1 C 0.43800(12) 0.00254(14) 0.51869(15) 0.0092(6) Uani 1 1 d U . .
Yb2 Yb 0.019385(6) 0.472427(7) 0.091324(8) 0.01796(4) Uani 1 1 d . . .
O2 O 0.53690(10) 0.14808(11) 0.42437(12) 0.0254(6) Uani 1 1 d . . .
C2 C 0.39510(16) 0.02497(18) 0.5090(2) 0.0292(9) Uani 1 1 d . . .
O3 O 0.51353(10) 0.13167(11) 0.53959(13) 0.0272(6) Uani 1 1 d . . .
C3 C 0.33987(16) 0.0511(2) 0.4933(2) 0.0335(10) Uani 1 1 d . . .
O4 O 0.40056(10) 0.13972(11) 0.38862(13) 0.0259(6) Uani 1 1 d . . .
C4 C 0.33336(18) 0.1078(2) 0.5190(2) 0.0429(11) Uani 1 1 d . . .
H4 H 0.3647 0.1290 0.5493 0.052 Uiso 1 1 calc R . .
O5 O 0.40804(11) -0.00162(12) 0.33916(12) 0.0300(6) Uani 1 1 d . . .
C5 C 0.2804(2) 0.1332(3) 0.4998(3) 0.0549(14) Uani 1 1 d . . .
H5 H 0.2760 0.1716 0.5173 0.066 Uiso 1 1 calc R . .
O6 O -0.02121(10) 0.57306(11) 0.10517(12) 0.0256(6) Uani 1 1 d . . .
C6 C 0.23457(19) 0.1030(3) 0.4559(2) 0.0545(15) Uani 1 1 d . . .
H6 H 0.1988 0.1207 0.4430 0.065 Uiso 1 1 calc R . .
O7 O -0.04747(10) 0.46942(12) 0.15493(13) 0.0264(6) Uani 1 1 d . . .
C7 C 0.24067(19) 0.0477(3) 0.4310(3) 0.0570(15) Uani 1 1 d . . .
H7 H 0.2092 0.0273 0.3999 0.068 Uiso 1 1 calc R . .
O8 O -0.00571(11) 0.36856(12) 0.11624(13) 0.0302(6) Uani 1 1 d . . .
C8 C 0.29288(17) 0.0209(2) 0.4509(2) 0.0445(12) Uani 1 1 d . . .
H8 H 0.2963 -0.0186 0.4351 0.053 Uiso 1 1 calc R . .
O9 O 0.09826(10) 0.40305(12) 0.10230(13) 0.0284(6) Uani 1 1 d . . .
C9 C 0.5250(2) 0.0139(2) 0.3054(2) 0.0431(11) Uani 1 1 d . . .
H9A H 0.5196 0.0159 0.2560 0.065 Uiso 1 1 calc R . .
H9B H 0.5101 -0.0242 0.3150 0.065 Uiso 1 1 calc R . .
H9C H 0.5646 0.0164 0.3335 0.065 Uiso 1 1 calc R . .
O10 O 0.08491(10) 0.49664(13) 0.20785(12) 0.0296(6) Uani 1 1 d . . .
C10 C 0.51474(18) 0.12048(19) 0.3082(2) 0.0345(10) Uani 1 1 d . . .
H10A H 0.4833 0.1491 0.2939 0.041 Uiso 1 1 calc R . .
H10B H 0.5284 0.1167 0.2695 0.041 Uiso 1 1 calc R . .
O11 O 0.28020(17) 0.4301(2) 0.2519(2) 0.0900(15) Uani 1 1 d . . .
C11 C 0.55981(16) 0.14383(19) 0.3711(2) 0.0358(10) Uani 1 1 d . . .
H11A H 0.5919 0.1160 0.3854 0.043 Uiso 1 1 calc R . .
H11B H 0.5723 0.1839 0.3616 0.043 Uiso 1 1 calc R . .
O12 O 0.26584(16) 0.44207(19) 0.5793(2) 0.0712(11) Uani 1 1 d . . .
C12 C 0.57767(17) 0.1665(2) 0.4900(2) 0.0388(11) Uani 1 1 d . . .
H12A H 0.5983 0.2020 0.4835 0.047 Uiso 1 1 calc R . .
H12B H 0.6044 0.1335 0.5101 0.047 Uiso 1 1 calc R . .
O13 O 0.2269(3) 0.6380(2) -0.1095(3) 0.1200(18) Uani 1 1 d . . .
C13 C 0.54793(18) 0.18159(19) 0.5369(2) 0.0420(11) Uani 1 1 d . . .
H13A H 0.5749 0.1903 0.5841 0.050 Uiso 1 1 calc R . .
H13B H 0.5248 0.2179 0.5196 0.050 Uiso 1 1 calc R . .
O14 O 0.12581(11) 0.94991(14) 0.23408(14) 0.0390(7) Uani 1 1 d . . .
C14 C 0.49161(19) 0.1418(2) 0.5932(2) 0.0405(11) Uani 1 1 d . . .
H14A H 0.5222 0.1461 0.6380 0.061 Uiso 1 1 calc R . .
H14B H 0.4684 0.1076 0.5952 0.061 Uiso 1 1 calc R . .
H14C H 0.4693 0.1786 0.5829 0.061 Uiso 1 1 calc R . .
C15 C 0.40898(16) 0.20021(18) 0.4161(2) 0.0354(10) Uani 1 1 d . . .
H15A H 0.4460 0.2153 0.4204 0.042 Uiso 1 1 calc R . .
H15B H 0.4057 0.2016 0.4623 0.042 Uiso 1 1 calc R . .
C16 C 0.36401(17) 0.23718(19) 0.3642(2) 0.0395(10) Uani 1 1 d . . .
H16A H 0.3559 0.2739 0.3859 0.047 Uiso 1 1 calc R . .
H16B H 0.3742 0.2488 0.3242 0.047 Uiso 1 1 calc R . .
C17 C 0.31608(16) 0.19490(19) 0.3427(2) 0.0364(10) Uani 1 1 d . . .
H17A H 0.2887 0.2056 0.2964 0.044 Uiso 1 1 calc R . .
H17B H 0.2976 0.1943 0.3769 0.044 Uiso 1 1 calc R . .
C18 C 0.34376(16) 0.13477(19) 0.3407(2) 0.0386(10) Uani 1 1 d . . .
H18A H 0.3246 0.1018 0.3551 0.046 Uiso 1 1 calc R . .
H18B H 0.3426 0.1263 0.2932 0.046 Uiso 1 1 calc R . .
C19 C 0.37686(16) -0.05168(18) 0.3503(2) 0.0347(10) Uani 1 1 d . . .
H19A H 0.3807 -0.0542 0.3996 0.042 Uiso 1 1 calc R . .
H19B H 0.3894 -0.0901 0.3366 0.042 Uiso 1 1 calc R . .
C20 C 0.31810(17) -0.0381(2) 0.3045(2) 0.0422(11) Uani 1 1 d . . .
H20A H 0.3013 -0.0077 0.3259 0.051 Uiso 1 1 calc R . .
H20B H 0.2950 -0.0749 0.2941 0.051 Uiso 1 1 calc R . .
C21 C 0.3255(2) -0.0137(2) 0.2402(2) 0.0586(15) Uani 1 1 d . . .
H21A H 0.2988 0.0192 0.2194 0.070 Uiso 1 1 calc R . .
H21B H 0.3199 -0.0459 0.2051 0.070 Uiso 1 1 calc R . .
C22 C 0.38483(17) 0.0097(2) 0.26520(19) 0.0362(10) Uani 1 1 d . . .
H22A H 0.4064 -0.0116 0.2413 0.043 Uiso 1 1 calc R . .
H22B H 0.3853 0.0534 0.2557 0.043 Uiso 1 1 calc R . .
C23 C 0.48105(13) 0.23692(14) 0.19441(16) 0.0158(7) Uani 1 1 d . . .
C24 C 0.52375(13) 0.27066(15) 0.24409(17) 0.0162(7) Uani 1 1 d . . .
C25 C 0.57496(13) 0.25454(15) 0.23869(17) 0.0175(7) Uani 1 1 d . . .
C26 C 0.56384(14) 0.21085(15) 0.18498(17) 0.0178(7) Uani 1 1 d . . .
C27 C 0.50614(13) 0.19998(15) 0.15807(17) 0.0169(7) Uani 1 1 d . . .
C28 C 0.42157(13) 0.23937(16) 0.18399(16) 0.0170(7) Uani 1 1 d . . .
C29 C 0.39468(14) 0.29443(17) 0.18474(18) 0.0242(8) Uani 1 1 d . . .
H29 H 0.4152 0.3308 0.1916 0.029 Uiso 1 1 calc R . .
C30 C 0.33912(15) 0.29676(19) 0.17576(19) 0.0298(9) Uani 1 1 d . . .
H30 H 0.3223 0.3344 0.1775 0.036 Uiso 1 1 calc R . .
C31 C 0.30786(15) 0.2443(2) 0.16425(19) 0.0307(9) Uani 1 1 d . . .
H31 H 0.2697 0.2461 0.1577 0.037 Uiso 1 1 calc R . .
C32 C 0.33273(15) 0.18965(19) 0.16246(18) 0.0270(9) Uani 1 1 d . . .
H32 H 0.3116 0.1536 0.1542 0.032 Uiso 1 1 calc R . .
C33 C 0.38871(14) 0.18740(17) 0.17268(16) 0.0199(7) Uani 1 1 d . . .
H33 H 0.4053 0.1494 0.1720 0.024 Uiso 1 1 calc R . .
C34 C 0.51779(14) 0.31309(16) 0.29610(17) 0.0189(7) Uani 1 1 d . . .
C35 C 0.53999(14) 0.37138(16) 0.30429(18) 0.0228(8) Uani 1 1 d . . .
H35 H 0.5563 0.3856 0.2728 0.027 Uiso 1 1 calc R . .
C36 C 0.53865(16) 0.40894(17) 0.35762(19) 0.0270(8) Uani 1 1 d . . .
H36 H 0.5542 0.4482 0.3625 0.032 Uiso 1 1 calc R . .
C37 C 0.51469(17) 0.38895(17) 0.4034(2) 0.0303(9) Uani 1 1 d . . .
H37 H 0.5146 0.4140 0.4407 0.036 Uiso 1 1 calc R . .
C38 C 0.49081(16) 0.33244(17) 0.39488(19) 0.0272(9) Uani 1 1 d . . .
H38 H 0.4730 0.3194 0.4252 0.033 Uiso 1 1 calc R . .
C39 C 0.49260(14) 0.29474(17) 0.34236(18) 0.0231(8) Uani 1 1 d . . .
H39 H 0.4765 0.2558 0.3376 0.028 Uiso 1 1 calc R . .
C40 C 0.62890(14) 0.28134(15) 0.28017(18) 0.0205(8) Uani 1 1 d . . .
C41 C 0.66672(14) 0.29964(16) 0.2492(2) 0.0234(8) Uani 1 1 d . . .
H41 H 0.6573 0.2938 0.2007 0.028 Uiso 1 1 calc R . .
C42 C 0.71693(15) 0.32578(17) 0.2873(2) 0.0337(10) Uani 1 1 d . . .
H42 H 0.7416 0.3369 0.2649 0.040 Uiso 1 1 calc R . .
C43 C 0.73159(16) 0.33594(18) 0.3572(2) 0.0393(11) Uani 1 1 d . . .
H43 H 0.7661 0.3543 0.3831 0.047 Uiso 1 1 calc R . .
C44 C 0.69578(16) 0.31916(18) 0.3895(2) 0.0334(10) Uani 1 1 d . . .
H44 H 0.7054 0.3265 0.4378 0.040 Uiso 1 1 calc R . .
C45 C 0.64572(15) 0.29159(17) 0.35170(19) 0.0258(8) Uani 1 1 d . . .
H45 H 0.6221 0.2793 0.3752 0.031 Uiso 1 1 calc R . .
C46 C 0.60568(14) 0.18014(15) 0.16328(18) 0.0201(8) Uani 1 1 d . . .
C47 C 0.59764(15) 0.17047(16) 0.09329(18) 0.0227(8) Uani 1 1 d . . .
H47 H 0.5646 0.1845 0.0582 0.027 Uiso 1 1 calc R . .
C48 C 0.63708(16) 0.14064(19) 0.0741(2) 0.0332(9) Uani 1 1 d . . .
H48 H 0.6304 0.1342 0.0262 0.040 Uiso 1 1 calc R . .
C49 C 0.68572(16) 0.12029(19) 0.1236(2) 0.0373(10) Uani 1 1 d . . .
H49 H 0.7127 0.1003 0.1102 0.045 Uiso 1 1 calc R . .
C50 C 0.69470(16) 0.12955(18) 0.1936(2) 0.0335(10) Uani 1 1 d . . .
H50 H 0.7281 0.1161 0.2283 0.040 Uiso 1 1 calc R . .
C51 C 0.65528(14) 0.15818(16) 0.2126(2) 0.0247(8) Uani 1 1 d . . .
H51 H 0.6618 0.1632 0.2606 0.030 Uiso 1 1 calc R . .
C52 C 0.47788(14) 0.15508(16) 0.10373(17) 0.0181(7) Uani 1 1 d . . .
C53 C 0.42923(14) 0.16866(17) 0.04680(17) 0.0224(8) Uani 1 1 d . . .
H53 H 0.4137 0.2079 0.0425 0.027 Uiso 1 1 calc R . .
C54 C 0.40369(16) 0.12569(19) -0.00294(19) 0.0291(9) Uani 1 1 d . . .
H54 H 0.3706 0.1356 -0.0405 0.035 Uiso 1 1 calc R . .
C55 C 0.42578(18) 0.06801(19) 0.0012(2) 0.0343(10) Uani 1 1 d . . .
H55 H 0.4084 0.0389 -0.0335 0.041 Uiso 1 1 calc R . .
C56 C 0.47304(18) 0.05407(18) 0.0562(2) 0.0331(10) Uani 1 1 d . . .
H56 H 0.4884 0.0148 0.0597 0.040 Uiso 1 1 calc R . .
C57 C 0.49889(15) 0.09660(16) 0.10727(19) 0.0239(8) Uani 1 1 d . . .
H57 H 0.5314 0.0857 0.1452 0.029 Uiso 1 1 calc R . .
C58 C 0.06593(14) 0.53708(15) 0.02382(17) 0.0176(7) Uani 1 1 d . . .
C59 C 0.11084(15) 0.55993(17) 0.04078(18) 0.0236(8) Uani 1 1 d . . .
C60 C 0.16523(16) 0.58773(19) 0.06111(19) 0.0299(9) Uani 1 1 d . . .
C61 C 0.20883(16) 0.5579(2) 0.0487(2) 0.0371(10) Uani 1 1 d . . .
H61 H 0.2027 0.5190 0.0281 0.044 Uiso 1 1 calc R . .
C62 C 0.26084(18) 0.5848(2) 0.0666(2) 0.0441(11) Uani 1 1 d . . .
H62 H 0.2900 0.5644 0.0581 0.053 Uiso 1 1 calc R . .
C63 C 0.26965(19) 0.6410(2) 0.0964(2) 0.0479(13) Uani 1 1 d . . .
H63 H 0.3050 0.6593 0.1082 0.057 Uiso 1 1 calc R . .
C64 C 0.2289(2) 0.6705(2) 0.1093(2) 0.0465(12) Uani 1 1 d . . .
H64 H 0.2359 0.7092 0.1304 0.056 Uiso 1 1 calc R . .
C65 C 0.17569(19) 0.6441(2) 0.0913(2) 0.0426(11) Uani 1 1 d . . .
H65 H 0.1471 0.6652 0.1001 0.051 Uiso 1 1 calc R . .
C66 C -0.00033(18) 0.63057(18) 0.0961(2) 0.0378(10) Uani 1 1 d . . .
H66A H -0.0313 0.6576 0.0721 0.057 Uiso 1 1 calc R . .
H66B H 0.0230 0.6262 0.0682 0.057 Uiso 1 1 calc R . .
H66C H 0.0217 0.6475 0.1416 0.057 Uiso 1 1 calc R . .
C67 C -0.05001(19) 0.5759(2) 0.1524(2) 0.0387(11) Uani 1 1 d . . .
H67A H -0.0743 0.6118 0.1424 0.046 Uiso 1 1 calc R . .
H67B H -0.0233 0.5787 0.2008 0.046 Uiso 1 1 calc R . .
C68 C -0.08349(17) 0.5203(2) 0.1430(2) 0.0399(11) Uani 1 1 d . . .
H68A H -0.1030 0.5199 0.1761 0.048 Uiso 1 1 calc R . .
H68B H -0.1115 0.5188 0.0952 0.048 Uiso 1 1 calc R . .
C69 C -0.07755(17) 0.4138(2) 0.1465(2) 0.0350(10) Uani 1 1 d . . .
H69A H -0.1045 0.4099 0.0983 0.042 Uiso 1 1 calc R . .
H69B H -0.0979 0.4122 0.1787 0.042 Uiso 1 1 calc R . .
C70 C -0.03593(19) 0.36464(19) 0.1624(2) 0.0399(11) Uani 1 1 d . . .
H70A H -0.0100 0.3681 0.2112 0.048 Uiso 1 1 calc R . .
H70B H -0.0548 0.3251 0.1566 0.048 Uiso 1 1 calc R . .
C71 C -0.0143(2) 0.3183(2) 0.0720(3) 0.0512(13) Uani 1 1 d . . .
H71A H -0.0052 0.2814 0.0999 0.077 Uiso 1 1 calc R . .
H71B H 0.0095 0.3215 0.0447 0.077 Uiso 1 1 calc R . .
H71C H -0.0532 0.3171 0.0406 0.077 Uiso 1 1 calc R . .
C72 C 0.12316(18) 0.3625(2) 0.1615(2) 0.0389(11) Uani 1 1 d . . .
H72A H 0.0961 0.3315 0.1626 0.047 Uiso 1 1 calc R . .
H72B H 0.1349 0.3854 0.2056 0.047 Uiso 1 1 calc R . .
C73 C 0.17209(16) 0.33355(18) 0.15223(19) 0.0301(9) Uani 1 1 d . . .
H73A H 0.1751 0.2905 0.1657 0.036 Uiso 1 1 calc R . .
H73B H 0.2069 0.3544 0.1799 0.036 Uiso 1 1 calc R . .
C74 C 0.1594(2) 0.3407(2) 0.0747(2) 0.0468(12) Uani 1 1 d . . .
H74A H 0.1938 0.3403 0.0643 0.056 Uiso 1 1 calc R . .
H74B H 0.1345 0.3084 0.0478 0.056 Uiso 1 1 calc R . .
C75 C 0.13144(17) 0.40127(19) 0.0591(2) 0.0322(9) Uani 1 1 d . . .
H75A H 0.1591 0.4342 0.0714 0.039 Uiso 1 1 calc R . .
H75B H 0.1078 0.4047 0.0093 0.039 Uiso 1 1 calc R . .
C76 C 0.08011(18) 0.4866(3) 0.2734(2) 0.0561(16) Uani 1 1 d . . .
H76A H 0.0572 0.4504 0.2714 0.067 Uiso 1 1 calc R . .
H76B H 0.0624 0.5216 0.2865 0.067 Uiso 1 1 calc R . .
C77 C 0.13751(18) 0.4776(3) 0.3252(2) 0.0497(13) Uani 1 1 d . . .
H77A H 0.1403 0.4900 0.3724 0.060 Uiso 1 1 calc R . .
H77B H 0.1494 0.4351 0.3265 0.060 Uiso 1 1 calc R . .
C78 C 0.1707(2) 0.5176(3) 0.2981(2) 0.074(2) Uani 1 1 d . . .
H78A H 0.2086 0.5015 0.3099 0.089 Uiso 1 1 calc R . .
H78B H 0.1731 0.5586 0.3177 0.089 Uiso 1 1 calc R . .
C79 C 0.14018(17) 0.5186(2) 0.2201(2) 0.0411(11) Uani 1 1 d . . .
H79A H 0.1388 0.5600 0.2020 0.049 Uiso 1 1 calc R . .
H79B H 0.1590 0.4923 0.1969 0.049 Uiso 1 1 calc R . .
C80 C 0.01295(13) 0.73400(15) 0.23532(16) 0.0156(7) Uani 1 1 d . . .
C81 C -0.03237(13) 0.76142(15) 0.18205(17) 0.0158(7) Uani 1 1 d . . .
C82 C -0.08143(13) 0.74477(15) 0.19251(17) 0.0169(7) Uani 1 1 d . . .
C83 C -0.06688(13) 0.70757(15) 0.25233(17) 0.0164(7) Uani 1 1 d . . .
C84 C -0.00821(13) 0.70067(15) 0.27902(17) 0.0162(7) Uani 1 1 d . . .
C85 C 0.07117(13) 0.73600(16) 0.23975(17) 0.0172(7) Uani 1 1 d . . .
C86 C 0.10405(14) 0.68412(17) 0.25266(18) 0.0227(8) Uani 1 1 d . . .
H86 H 0.0894 0.6470 0.2613 0.027 Uiso 1 1 calc R . .
C87 C 0.15743(15) 0.68599(18) 0.2531(2) 0.0285(9) Uani 1 1 d . . .
H87 H 0.1794 0.6505 0.2638 0.034 Uiso 1 1 calc R . .
C88 C 0.17949(15) 0.73860(18) 0.2381(2) 0.0302(9) Uani 1 1 d . . .
H88 H 0.2156 0.7389 0.2365 0.036 Uiso 1 1 calc R . .
C89 C 0.14799(14) 0.79081(18) 0.22547(19) 0.0265(8) Uani 1 1 d . . .
H89 H 0.1625 0.8273 0.2153 0.032 Uiso 1 1 calc R . .
C90 C 0.09508(14) 0.78960(16) 0.22781(17) 0.0219(8) Uani 1 1 d . . .
H90 H 0.0745 0.8260 0.2211 0.026 Uiso 1 1 calc R . .
C91 C -0.03013(13) 0.80328(16) 0.12729(17) 0.0184(7) Uani 1 1 d . . .
C92 C 0.00067(14) 0.79098(16) 0.08505(17) 0.0218(8) Uani 1 1 d . . .
H92 H 0.0209 0.7544 0.0914 0.026 Uiso 1 1 calc R . .
C93 C 0.00201(15) 0.83133(18) 0.03430(18) 0.0263(8) Uani 1 1 d . . .
H93 H 0.0240 0.8227 0.0074 0.032 Uiso 1 1 calc R . .
C94 C -0.02847(15) 0.88387(18) 0.02289(19) 0.0294(9) Uani 1 1 d . . .
H94 H -0.0281 0.9111 -0.0124 0.035 Uiso 1 1 calc R . .
C95 C -0.05967(15) 0.89679(17) 0.06328(19) 0.0269(8) Uani 1 1 d . . .
H95 H -0.0809 0.9328 0.0556 0.032 Uiso 1 1 calc R . .
C96 C -0.05979(14) 0.85694(16) 0.11484(17) 0.0207(8) Uani 1 1 d . . .
H96 H -0.0808 0.8666 0.1426 0.025 Uiso 1 1 calc R . .
C97 C -0.13805(13) 0.76343(15) 0.14701(17) 0.0178(7) Uani 1 1 d . . .
C98 C -0.17638(14) 0.78690(16) 0.17310(19) 0.0226(8) Uani 1 1 d . . .
H98 H -0.1667 0.7891 0.2220 0.027 Uiso 1 1 calc R . .
C99 C -0.22795(15) 0.80711(19) 0.1302(2) 0.0340(10) Uani 1 1 d . . .
H99 H -0.2530 0.8231 0.1498 0.041 Uiso 1 1 calc R . .
C100 C -0.24313(16) 0.80395(19) 0.0586(2) 0.0368(10) Uani 1 1 d . . .
H100 H -0.2785 0.8179 0.0288 0.044 Uiso 1 1 calc R . .
C101 C -0.20632(16) 0.78034(19) 0.0313(2) 0.0332(10) Uani 1 1 d . . .
H101 H -0.2163 0.7782 -0.0177 0.040 Uiso 1 1 calc R . .
C102 C -0.15494(15) 0.75972(17) 0.07464(19) 0.0259(8) Uani 1 1 d . . .
H102 H -0.1305 0.7426 0.0548 0.031 Uiso 1 1 calc R . .
C103 C -0.10655(13) 0.68105(15) 0.28077(18) 0.0188(7) Uani 1 1 d . . .
C104 C -0.09902(15) 0.68588(17) 0.35133(19) 0.0246(8) Uani 1 1 d . . .
H104 H -0.0668 0.7053 0.3824 0.030 Uiso 1 1 calc R . .
C105 C -0.13781(16) 0.6628(2) 0.3765(2) 0.0343(10) Uani 1 1 d . . .
H105 H -0.1319 0.6668 0.4244 0.041 Uiso 1 1 calc R . .
C106 C -0.18485(16) 0.6341(2) 0.3327(2) 0.0386(11) Uani 1 1 d . . .
H106 H -0.2114 0.6186 0.3500 0.046 Uiso 1 1 calc R . .
C107 C -0.19251(15) 0.62838(19) 0.2636(2) 0.0375(11) Uani 1 1 d . . .
H107 H -0.2247 0.6087 0.2330 0.045 Uiso 1 1 calc R . .
C108 C -0.15409(14) 0.65076(17) 0.2379(2) 0.0263(8) Uani 1 1 d . . .
H108 H -0.1601 0.6455 0.1901 0.032 Uiso 1 1 calc R . .
C109 C 0.02511(13) 0.66379(15) 0.33935(17) 0.0176(7) Uani 1 1 d . . .
C110 C 0.00744(14) 0.60624(16) 0.35128(18) 0.0201(7) Uani 1 1 d . . .
H110 H -0.0279 0.5920 0.3219 0.024 Uiso 1 1 calc R . .
C111 C 0.04046(15) 0.57001(17) 0.40486(19) 0.0264(8) Uani 1 1 d . . .
H111 H 0.0277 0.5312 0.4112 0.032 Uiso 1 1 calc R . .
C112 C 0.09199(15) 0.58964(18) 0.44941(19) 0.0278(9) Uani 1 1 d . . .
H112 H 0.1147 0.5644 0.4857 0.033 Uiso 1 1 calc R . .
C113 C 0.10973(15) 0.64681(18) 0.43999(19) 0.0270(8) Uani 1 1 d . . .
H113 H 0.1447 0.6611 0.4705 0.032 Uiso 1 1 calc R . .
C114 C 0.07671(13) 0.68312(17) 0.38626(17) 0.0213(8) Uani 1 1 d . . .
H114 H 0.0894 0.7223 0.3811 0.026 Uiso 1 1 calc R . .
C115 C 0.2840(2) 0.4713(3) 0.2041(3) 0.0570(14) Uani 1 1 d . . .
H11C H 0.2647 0.5091 0.2071 0.068 Uiso 1 1 calc R . .
H11D H 0.2670 0.4550 0.1564 0.068 Uiso 1 1 calc R . .
C116 C 0.3445(2) 0.4828(3) 0.2215(3) 0.0651(16) Uani 1 1 d . . .
H11E H 0.3600 0.4556 0.1951 0.078 Uiso 1 1 calc R . .
H11F H 0.3513 0.5251 0.2115 0.078 Uiso 1 1 calc R . .
C117 C 0.3688(2) 0.4700(3) 0.2973(4) 0.088(2) Uani 1 1 d . . .
H11G H 0.4058 0.4511 0.3101 0.105 Uiso 1 1 calc R . .
H11H H 0.3723 0.5074 0.3247 0.105 Uiso 1 1 calc R . .
C118 C 0.3292(3) 0.4283(3) 0.3093(3) 0.081(2) Uani 1 1 d . . .
H11I H 0.3444 0.3869 0.3160 0.098 Uiso 1 1 calc R . .
H11J H 0.3223 0.4402 0.3516 0.098 Uiso 1 1 calc R . .
C119 C 0.2224(2) 0.4631(3) 0.5162(2) 0.078(2) Uani 1 1 d . . .
H11K H 0.1868 0.4676 0.5233 0.094 Uiso 1 1 calc R . .
H11L H 0.2171 0.4350 0.4771 0.094 Uiso 1 1 calc R . .
C120 C 0.2440(2) 0.5238(3) 0.5030(3) 0.091(2) Uani 1 1 d . . .
H12C H 0.2304 0.5333 0.4527 0.110 Uiso 1 1 calc R . .
H12D H 0.2330 0.5566 0.5278 0.110 Uiso 1 1 calc R . .
C121 C 0.3058(2) 0.5148(3) 0.5315(3) 0.0669(16) Uani 1 1 d . . .
H12E H 0.3201 0.5121 0.4933 0.080 Uiso 1 1 calc R . .
H12F H 0.3244 0.5487 0.5623 0.080 Uiso 1 1 calc R . .
C122 C 0.3158(2) 0.4572(3) 0.5715(3) 0.0669(16) Uani 1 1 d . . .
H12G H 0.3269 0.4251 0.5460 0.080 Uiso 1 1 calc R . .
H12H H 0.3456 0.4624 0.6175 0.080 Uiso 1 1 calc R . .
C123 C 0.1978(2) 0.6904(2) -0.0880(2) 0.0496(13) Uani 1 1 d . . .
H12I H 0.1653 0.7047 -0.1277 0.060 Uiso 1 1 calc R . .
H12J H 0.1856 0.6783 -0.0497 0.060 Uiso 1 1 calc R . .
C124 C 0.2410(3) 0.7373(2) -0.0648(3) 0.0679(17) Uani 1 1 d . . .
H12K H 0.2573 0.7394 -0.0135 0.081 Uiso 1 1 calc R . .
H12L H 0.2257 0.7772 -0.0833 0.081 Uiso 1 1 calc R . .
C125 C 0.2831(2) 0.7174(3) -0.0940(4) 0.089(2) Uani 1 1 d . . .
H12M H 0.2748 0.7348 -0.1408 0.107 Uiso 1 1 calc R . .
H12N H 0.3206 0.7305 -0.0636 0.107 Uiso 1 1 calc R . .
C126 C 0.2804(2) 0.6571(2) -0.0976(4) 0.0659(17) Uani 1 1 d . . .
H12O H 0.3060 0.6396 -0.0535 0.079 Uiso 1 1 calc R . .
H12P H 0.2920 0.6429 -0.1356 0.079 Uiso 1 1 calc R . .
C127 C 0.07685(17) 0.9580(2) 0.1739(2) 0.0366(10) Uani 1 1 d . . .
H12Q H 0.0491 0.9819 0.1854 0.044 Uiso 1 1 calc R . .
H12R H 0.0603 0.9186 0.1551 0.044 Uiso 1 1 calc R . .
C128 C 0.09449(17) 0.9908(2) 0.1219(2) 0.0376(10) Uani 1 1 d . . .
H12S H 0.0942 1.0350 0.1283 0.045 Uiso 1 1 calc R . .
H12T H 0.0705 0.9806 0.0737 0.045 Uiso 1 1 calc R . .
C129 C 0.1525(2) 0.9674(2) 0.1392(2) 0.0511(13) Uani 1 1 d . . .
H12U H 0.1524 0.9278 0.1171 0.061 Uiso 1 1 calc R . .
H12V H 0.1753 0.9960 0.1243 0.061 Uiso 1 1 calc R . .
C130 C 0.17295(17) 0.9621(2) 0.2167(2) 0.0407(11) Uani 1 1 d . . .
H13C H 0.2003 0.9290 0.2328 0.049 Uiso 1 1 calc R . .
H13D H 0.1909 1.0001 0.2387 0.049 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O4 2.463(2) . ?
Yb1 O5 2.503(2) . ?
Yb1 O1 2.538(2) . ?
Yb1 O2 2.541(2) . ?
Yb1 O3 2.579(2) . ?
Yb1 C1 2.586(3) 3_656 ?
Yb1 C1 2.662(3) . ?
Yb1 Yb1 3.8451(8) 3_656 ?
O1 C10 1.426(5) . ?
O1 C9 1.435(5) . ?
C1 C2 1.167(5) . ?
C1 Yb1 2.586(3) 3_656 ?
Yb2 O10 2.447(3) . ?
Yb2 O8 2.501(3) . ?
Yb2 O9 2.504(2) . ?
Yb2 O7 2.530(2) . ?
Yb2 O6 2.530(2) . ?
Yb2 C58 2.587(3) . ?
Yb2 C58 2.600(3) 3_565 ?
Yb2 Yb2 3.7403(9) 3_565 ?
O2 C11 1.433(5) . ?
O2 C12 1.442(4) . ?
C2 C3 1.468(5) . ?
O3 C14 1.435(4) . ?
O3 C13 1.436(5) . ?
C3 C8 1.388(6) . ?
C3 C4 1.400(6) . ?
O4 C15 1.443(4) . ?
O4 C18 1.448(4) . ?
C4 C5 1.402(6) . ?
O5 C19 1.441(4) . ?
O5 C22 1.446(5) . ?
C5 C6 1.377(7) . ?
O6 C66 1.426(5) . ?
O6 C67 1.430(4) . ?
C6 C7 1.362(8) . ?
O7 C68 1.429(5) . ?
O7 C69 1.437(5) . ?
C7 C8 1.397(6) . ?
O8 C71 1.407(5) . ?
O8 C70 1.441(4) . ?
O9 C75 1.449(4) . ?
O9 C72 1.465(4) . ?
O10 C76 1.422(5) . ?
O10 C79 1.446(5) . ?
C10 C11 1.487(6) . ?
O11 C115 1.376(6) . ?
O11 C118 1.386(6) . ?
O12 C122 1.403(6) . ?
O12 C119 1.454(7) . ?
C12 C13 1.480(6) . ?
O13 C126 1.383(7) . ?
O13 C123 1.539(7) . ?
O14 C130 1.420(5) . ?
O14 C127 1.428(5) . ?
C15 C16 1.507(5) . ?
C16 C17 1.490(6) . ?
C17 C18 1.523(6) . ?
C19 C20 1.502(6) . ?
C20 C21 1.511(7) . ?
C21 C22 1.525(6) . ?
C23 C24 1.418(5) . ?
C23 C27 1.420(4) . ?
C23 C28 1.478(4) . ?
C24 C25 1.419(4) . ?
C24 C34 1.479(5) . ?
C25 C26 1.422(5) . ?
C25 C40 1.473(5) . ?
C26 C27 1.414(5) . ?
C26 C46 1.483(5) . ?
C27 C52 1.480(5) . ?
C28 C33 1.402(5) . ?
C28 C29 1.410(5) . ?
C29 C30 1.385(5) . ?
C30 C31 1.388(6) . ?
C31 C32 1.382(5) . ?
C32 C33 1.389(5) . ?
C34 C39 1.401(5) . ?
C34 C35 1.402(5) . ?
C35 C36 1.393(5) . ?
C36 C37 1.382(5) . ?
C37 C38 1.382(5) . ?
C38 C39 1.385(5) . ?
C40 C45 1.399(5) . ?
C40 C41 1.412(5) . ?
C41 C42 1.380(5) . ?
C42 C43 1.371(6) . ?
C43 C44 1.379(6) . ?
C44 C45 1.389(5) . ?
C46 C47 1.401(5) . ?
C46 C51 1.405(5) . ?
C47 C48 1.392(5) . ?
C48 C49 1.378(6) . ?
C49 C50 1.395(6) . ?
C50 C51 1.377(5) . ?
C52 C57 1.400(5) . ?
C52 C53 1.408(5) . ?
C53 C54 1.381(5) . ?
C54 C55 1.393(6) . ?
C55 C56 1.369(6) . ?
C56 C57 1.392(5) . ?
C58 C59 1.199(5) . ?
C58 Yb2 2.600(3) 3_565 ?
C59 C60 1.454(5) . ?
C60 C65 1.380(6) . ?
C60 C61 1.412(6) . ?
C61 C62 1.397(6) . ?
C62 C63 1.372(7) . ?
C63 C64 1.350(7) . ?
C64 C65 1.419(6) . ?
C67 C68 1.481(6) . ?
C69 C70 1.485(6) . ?
C72 C73 1.495(5) . ?
C73 C74 1.522(6) . ?
C74 C75 1.507(6) . ?
C76 C77 1.496(6) . ?
C77 C78 1.481(6) . ?
C78 C79 1.514(6) . ?
C80 C81 1.421(4) . ?
C80 C84 1.424(5) . ?
C80 C85 1.479(4) . ?
C81 C82 1.415(4) . ?
C81 C91 1.482(5) . ?
C82 C83 1.419(5) . ?
C82 C97 1.485(4) . ?
C83 C84 1.425(4) . ?
C83 C103 1.481(4) . ?
C84 C109 1.478(5) . ?
C85 C86 1.400(5) . ?
C85 C90 1.405(5) . ?
C86 C87 1.382(5) . ?
C87 C88 1.384(5) . ?
C88 C89 1.387(5) . ?
C89 C90 1.391(5) . ?
C91 C96 1.391(5) . ?
C91 C92 1.408(5) . ?
C92 C93 1.390(5) . ?
C93 C94 1.380(5) . ?
C94 C95 1.388(5) . ?
C95 C96 1.386(5) . ?
C97 C98 1.393(5) . ?
C97 C102 1.399(5) . ?
C98 C99 1.382(5) . ?
C99 C100 1.388(6) . ?
C100 C101 1.378(6) . ?
C101 C102 1.384(5) . ?
C103 C108 1.400(5) . ?
C103 C104 1.403(5) . ?
C104 C105 1.388(5) . ?
C105 C106 1.381(6) . ?
C106 C107 1.374(6) . ?
C107 C108 1.380(5) . ?
C109 C114 1.403(5) . ?
C109 C110 1.409(5) . ?
C110 C111 1.384(5) . ?
C111 C112 1.387(5) . ?
C112 C113 1.388(5) . ?
C113 C114 1.387(5) . ?
C115 C116 1.499(7) . ?
C116 C117 1.489(8) . ?
C117 C118 1.470(8) . ?
C119 C120 1.525(8) . ?
C120 C121 1.505(7) . ?
C121 C122 1.493(7) . ?
C123 C124 1.473(7) . ?
C124 C125 1.495(8) . ?
C125 C126 1.342(8) . ?
C127 C128 1.500(6) . ?
C128 C129 1.505(6) . ?
C129 C130 1.498(6) . ?
