#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:54:16 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229716 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/80/7048089.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_7048089
loop_
_publ_author_name
'Abad Galán, Laura'
'Sobolev, Alexandre N.'
'Zysman-Colman, Eli'
'Ogden, Mark I.'
'Massi, Massimiliano'
_publ_section_title
;
 Lanthanoid complexes supported by retro-Claisen condensation products of
 β-triketonates.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17469
_journal_page_last               17478
_journal_paper_doi               10.1039/c8dt03585g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C114 H114 O12 Yb2'
_chemical_formula_sum            'C114 H114 O12 Yb2'
_chemical_formula_weight         2022.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-31 deposited with the CCDC.
2018-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.494(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.1570(2)
_cell_length_b                   14.8841(1)
_cell_length_c                   19.6698(2)
_cell_measurement_reflns_used    48153
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.398
_cell_measurement_theta_min      2.318
_cell_volume                     4763.60(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0251872
_diffrn_orient_matrix_UB_12      0.0005506
_diffrn_orient_matrix_UB_13      -0.0224608
_diffrn_orient_matrix_UB_21      -0.0011804
_diffrn_orient_matrix_UB_22      -0.0476104
_diffrn_orient_matrix_UB_23      -0.0015010
_diffrn_orient_matrix_UB_31      -0.0355780
_diffrn_orient_matrix_UB_32      0.0019387
_diffrn_orient_matrix_UB_33      -0.0306311
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            161830
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.672
_diffrn_reflns_theta_min         2.184
_exptl_absorpt_coefficient_mu    2.014
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.69554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       needle
_exptl_crystal_F_000             2068
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.080
_refine_diff_density_max         5.012
_refine_diff_density_min         -1.432
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         24607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0405P)²+4.0500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18359
_reflns_number_total             24607
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03585g2.cif
_cod_data_source_block           mxm266la
_cod_depositor_comments
'Adding full bibliography for 7048079--7048089.cif.'
_cod_original_cell_volume        4763.60(8)
_cod_database_code               7048089
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.515
_shelx_estimated_absorpt_t_max   0.855
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Yb1 Yb 0.38892(2) 0.49089(2) 0.45157(2) 0.02114(3) Uani 1 1 d . .
C10 C 0.50369(13) 0.71535(12) 0.53523(11) 0.0228(3) Uani 1 1 d . .
H10 H 0.4959 0.7746 0.5499 0.027 Uiso 1 1 calc R U
O11 O 0.48371(9) 0.56001(8) 0.54706(8) 0.0225(3) Uani 1 1 d . .
O12 O 0.57189(9) 0.62844(9) 0.47076(8) 0.0248(3) Uani 1 1 d . .
C110 C 0.47477(12) 0.64372(11) 0.56508(10) 0.0209(3) Uani 1 1 d . .
C111 C 0.42978(12) 0.65416(12) 0.61801(11) 0.0218(3) Uani 1 1 d . .
C112 C 0.41443(14) 0.73765(13) 0.64321(11) 0.0263(4) Uani 1 1 d . .
H112 H 0.4339 0.7905 0.6269 0.032 Uiso 1 1 calc R U
C113 C 0.37095(15) 0.74484(15) 0.69201(12) 0.0299(4) Uani 1 1 d . .
C114 C 0.34229(15) 0.66668(16) 0.71475(13) 0.0323(5) Uani 1 1 d . .
H114 H 0.3120 0.6710 0.7476 0.039 Uiso 1 1 calc R U
C115 C 0.35678(14) 0.58207(15) 0.69070(13) 0.0301(4) Uani 1 1 d . .
C116 C 0.40122(14) 0.57666(13) 0.64258(12) 0.0267(4) Uani 1 1 d . .
H116 H 0.4123 0.5195 0.6262 0.032 Uiso 1 1 calc R U
C117 C 0.3544(2) 0.83584(17) 0.71794(16) 0.0443(6) Uani 1 1 d . .
H11A H 0.4063 0.8686 0.7371 0.066 Uiso 1 1 calc R U
H11B H 0.3289 0.8285 0.7557 0.066 Uiso 1 1 calc R U
H11C H 0.3173 0.8696 0.6779 0.066 Uiso 1 1 calc R U
C118 C 0.3236(2) 0.49759(17) 0.71426(17) 0.0431(6) Uani 1 1 d . .
H11D H 0.3073 0.5106 0.7567 0.065 Uiso 1 1 calc R U
H11E H 0.3661 0.4510 0.7259 0.065 Uiso 1 1 calc R U
H11F H 0.2756 0.4764 0.6754 0.065 Uiso 1 1 calc R U
C120 C 0.54502(12) 0.70332(12) 0.48295(11) 0.0219(3) Uani 1 1 d . .
C121 C 0.55931(13) 0.78041(12) 0.44015(11) 0.0231(3) Uani 1 1 d . .
C122 C 0.52236(13) 0.86412(12) 0.43833(11) 0.0255(4) Uani 1 1 d . .
H122 H 0.4860 0.8738 0.4653 0.031 Uiso 1 1 calc R U
C123 C 0.53831(14) 0.93391(13) 0.39728(12) 0.0286(4) Uani 1 1 d . .
C124 C 0.59039(15) 0.91775(15) 0.35702(13) 0.0320(5) Uani 1 1 d . .
H124 H 0.6015 0.9652 0.3291 0.038 Uiso 1 1 calc R U
C125 C 0.62658(15) 0.83457(15) 0.35636(13) 0.0310(4) Uani 1 1 d . .
C126 C 0.61094(14) 0.76631(14) 0.39854(12) 0.0281(4) Uani 1 1 d . .
H126 H 0.6357 0.7091 0.3991 0.034 Uiso 1 1 calc R U
C127 C 0.50234(18) 1.02585(15) 0.39807(15) 0.0372(5) Uani 1 1 d . .
H12A H 0.4572 1.0222 0.4185 0.056 Uiso 1 1 calc R U
H12B H 0.4814 1.0490 0.3490 0.056 Uiso 1 1 calc R U
H12C H 0.5449 1.0663 0.4273 0.056 Uiso 1 1 calc R U
C128 C 0.68002(19) 0.8168(2) 0.30998(16) 0.0457(7) Uani 1 1 d . .
H12D H 0.7287 0.7827 0.3374 0.068 Uiso 1 1 calc R U
H12E H 0.6972 0.8740 0.2946 0.068 Uiso 1 1 calc R U
H12F H 0.6489 0.7820 0.2678 0.068 Uiso 1 1 calc R U
C20 C 0.34887(13) 0.71285(12) 0.36651(11) 0.0237(4) Uani 1 1 d . .
H20 H 0.3429 0.7719 0.3473 0.028 Uiso 1 1 calc R U
O21 O 0.32259(9) 0.61765(9) 0.45282(8) 0.0246(3) Uani 1 1 d . .
O22 O 0.39922(10) 0.56729(9) 0.35919(8) 0.0270(3) Uani 1 1 d . .
C210 C 0.31929(12) 0.69457(12) 0.42392(11) 0.0221(3) Uani 1 1 d . .
C211 C 0.28003(13) 0.76619(12) 0.45555(11) 0.0239(4) Uani 1 1 d . .
C212 C 0.28865(14) 0.85779(13) 0.44386(12) 0.0267(4) Uani 1 1 d . .
H212 H 0.3189 0.8763 0.4134 0.032 Uiso 1 1 calc R U
C213 C 0.25342(15) 0.92228(14) 0.47632(13) 0.0308(4) Uani 1 1 d . .
C214 C 0.20790(16) 0.89371(15) 0.51963(13) 0.0342(5) Uani 1 1 d . .
H214 H 0.1829 0.9373 0.5414 0.041 Uiso 1 1 calc R U
C215 C 0.19805(15) 0.80283(16) 0.53192(13) 0.0332(5) Uani 1 1 d . .
C216 C 0.23531(14) 0.73947(14) 0.49997(12) 0.0283(4) Uani 1 1 d . .
H216 H 0.2301 0.6773 0.5087 0.034 Uiso 1 1 calc R U
C217 C 0.26305(18) 1.02105(15) 0.46375(16) 0.0398(6) Uani 1 1 d . .
H21A H 0.2638 1.0550 0.5066 0.060 Uiso 1 1 calc R U
H21B H 0.2169 1.0414 0.4229 0.060 Uiso 1 1 calc R U
H21C H 0.3147 1.0310 0.4535 0.060 Uiso 1 1 calc R U
C218 C 0.14831(19) 0.7723(2) 0.57875(17) 0.0467(7) Uani 1 1 d . .
H21D H 0.1402 0.8230 0.6076 0.070 Uiso 1 1 calc R U
H21E H 0.1777 0.7241 0.6105 0.070 Uiso 1 1 calc R U
H21F H 0.0948 0.7501 0.5485 0.070 Uiso 1 1 calc R U
C220 C 0.38677(12) 0.64755(12) 0.33646(11) 0.0224(3) Uani 1 1 d . .
C221 C 0.41541(13) 0.66804(13) 0.27390(11) 0.0244(4) Uani 1 1 d . .
C222 C 0.42633(14) 0.75524(14) 0.25298(12) 0.0272(4) Uani 1 1 d . .
H222 H 0.4142 0.8048 0.2784 0.033 Uiso 1 1 calc R U
C223 C 0.45489(14) 0.77062(16) 0.19502(13) 0.0310(4) Uani 1 1 d . .
C224 C 0.47215(15) 0.69757(17) 0.15838(13) 0.0337(5) Uani 1 1 d . .
H224 H 0.4912 0.7079 0.1186 0.040 Uiso 1 1 calc R U
C225 C 0.46233(15) 0.60926(16) 0.17834(13) 0.0320(4) Uani 1 1 d . .
C226 C 0.43432(14) 0.59567(14) 0.23667(12) 0.0279(4) Uani 1 1 d . .
H226 H 0.4279 0.5361 0.2514 0.033 Uiso 1 1 calc R U
C227 C 0.46744(18) 0.86539(18) 0.17317(15) 0.0421(6) Uani 1 1 d . .
H22A H 0.4679 0.8656 0.1235 0.063 Uiso 1 1 calc R U
H22B H 0.5200 0.8885 0.2047 0.063 Uiso 1 1 calc R U
H22C H 0.4226 0.9036 0.1772 0.063 Uiso 1 1 calc R U
C228 C 0.4810(2) 0.5300(2) 0.13786(15) 0.0436(6) Uani 1 1 d . .
H22D H 0.5285 0.5441 0.1223 0.065 Uiso 1 1 calc R U
H22E H 0.4333 0.5174 0.0958 0.065 Uiso 1 1 calc R U
H22F H 0.4934 0.4772 0.1692 0.065 Uiso 1 1 calc R U
C30 C 0.25476(13) 0.29872(13) 0.40461(12) 0.0250(4) Uani 1 1 d . .
H30 H 0.2280 0.2421 0.3998 0.030 Uiso 1 1 calc R U
O31 O 0.34596(9) 0.38847(9) 0.36640(8) 0.0238(3) Uani 1 1 d . .
O32 O 0.27305(9) 0.43946(9) 0.46411(9) 0.0266(3) Uani 1 1 d . .
C310 C 0.30629(13) 0.31581(12) 0.36297(11) 0.0225(3) Uani 1 1 d . .
C311 C 0.31872(13) 0.24811(13) 0.31142(11) 0.0245(4) Uani 1 1 d . .
C312 C 0.29467(14) 0.15807(13) 0.31098(12) 0.0282(4) Uani 1 1 d . .
H312 H 0.2663 0.1389 0.3427 0.034 Uiso 1 1 calc R U
C313 C 0.31197(15) 0.09643(15) 0.26444(13) 0.0322(5) Uani 1 1 d . .
C314 C 0.35216(15) 0.12627(17) 0.21738(13) 0.0361(5) Uani 1 1 d . .
H314 H 0.3633 0.0846 0.1850 0.043 Uiso 1 1 calc R U
C315 C 0.37644(14) 0.21482(17) 0.21626(12) 0.0321(4) Uani 1 1 d . .
C316 C 0.35973(13) 0.27507(15) 0.26401(12) 0.0283(4) Uani 1 1 d . .
H316 H 0.3766 0.3359 0.2643 0.034 Uiso 1 1 calc R U
C317 C 0.2878(2) -0.00101(15) 0.26577(17) 0.0441(7) Uani 1 1 d . .
H31A H 0.2458 -0.0063 0.2897 0.066 Uiso 1 1 calc R U
H31B H 0.3361 -0.0364 0.2919 0.066 Uiso 1 1 calc R U
H31C H 0.2656 -0.0235 0.2165 0.066 Uiso 1 1 calc R U
C318 C 0.42123(17) 0.2470(2) 0.16627(15) 0.0450(6) Uani 1 1 d . .
H31D H 0.3924 0.2991 0.1392 0.067 Uiso 1 1 calc R U
H31E H 0.4230 0.1987 0.1330 0.067 Uiso 1 1 calc R U
H31F H 0.4774 0.2643 0.1941 0.067 Uiso 1 1 calc R U
C320 C 0.24108(12) 0.36148(12) 0.45297(11) 0.0228(3) Uani 1 1 d . .
C321 C 0.18471(13) 0.33951(13) 0.49520(11) 0.0241(4) Uani 1 1 d . .
C322 C 0.16263(14) 0.25213(14) 0.50606(12) 0.0282(4) Uani 1 1 d . .
H322 H 0.1832 0.2034 0.4856 0.034 Uiso 1 1 calc R U
C323 C 0.11067(15) 0.23492(16) 0.54667(13) 0.0335(5) Uani 1 1 d . .
C324 C 0.08064(16) 0.30717(17) 0.57504(14) 0.0371(5) Uani 1 1 d . .
H324 H 0.0446 0.2961 0.6022 0.045 Uiso 1 1 calc R U
C325 C 0.10149(16) 0.39552(16) 0.56510(14) 0.0341(5) Uani 1 1 d . .
C326 C 0.15423(14) 0.41095(14) 0.52543(12) 0.0288(4) Uani 1 1 d . .
H326 H 0.1698 0.4707 0.5188 0.035 Uiso 1 1 calc R U
C327 C 0.0874(2) 0.14029(18) 0.55966(17) 0.0499(7) Uani 1 1 d . .
H32A H 0.1218 0.0977 0.5440 0.075 Uiso 1 1 calc R U
H32B H 0.0295 0.1298 0.5325 0.075 Uiso 1 1 calc R U
H32C H 0.0958 0.1319 0.6109 0.075 Uiso 1 1 calc R U
C328 C 0.0684(2) 0.4727(2) 0.59762(18) 0.0492(7) Uani 1 1 d . .
H32D H 0.0762 0.5291 0.5749 0.074 Uiso 1 1 calc R U
H32E H 0.0978 0.4757 0.6492 0.074 Uiso 1 1 calc R U
H32F H 0.0096 0.4634 0.5899 0.074 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
O22 Yb1 O21 75.16(5) . .
O22 Yb1 O31 79.93(5) . .
O21 Yb1 O31 123.27(6) . .
O22 Yb1 O32 125.53(6) . .
O21 Yb1 O32 79.06(5) . .
O31 Yb1 O32 75.58(5) . .
O22 Yb1 O12 149.95(5) . 3_666
O21 Yb1 O12 134.09(5) . 3_666
O31 Yb1 O12 85.86(5) . 3_666
O32 Yb1 O12 75.10(5) . 3_666
O22 Yb1 O11 102.84(5) . .
O21 Yb1 O11 80.92(5) . .
O31 Yb1 O11 154.97(5) . .
O32 Yb1 O11 119.37(5) . .
O12 Yb1 O11 79.69(5) 3_666 .
O22 Yb1 O11 81.67(5) . 3_666
O21 Yb1 O11 140.44(5) . 3_666
O31 Yb1 O11 82.48(5) . 3_666
O32 Yb1 O11 139.98(5) . 3_666
O12 Yb1 O11 70.25(5) 3_666 3_666
O11 Yb1 O11 73.46(5) . 3_666
O22 Yb1 C110 89.21(5) . 3_666
O21 Yb1 C110 160.03(5) . 3_666
O31 Yb1 C110 64.29(5) . 3_666
O32 Yb1 C110 120.65(5) . 3_666
O12 Yb1 C110 60.75(5) 3_666 3_666
O11 Yb1 C110 90.76(5) . 3_666
O11 Yb1 C110 21.09(5) 3_666 3_666
O22 Yb1 C320 126.29(6) . .
O21 Yb1 C320 95.85(5) . .
O31 Yb1 C320 61.04(5) . .
O32 Yb1 C320 17.66(5) . .
O12 Yb1 C320 66.04(5) 3_666 .
O11 Yb1 C320 128.37(5) . .
O11 Yb1 C320 123.68(5) 3_666 .
C110 Yb1 C320 103.50(5) 3_666 .
O22 Yb1 C110 93.96(5) . .
O21 Yb1 C110 60.63(5) . .
O31 Yb1 C110 170.93(5) . .
O32 Yb1 C110 113.49(5) . .
O12 Yb1 C110 96.46(5) 3_666 .
O11 Yb1 C110 20.43(5) . .
O11 Yb1 C110 90.04(5) 3_666 .
C110 Yb1 C110 109.24(4) 3_666 .
C320 Yb1 C110 127.88(5) . .
O22 Yb1 C310 96.25(5) . .
O21 Yb1 C310 124.08(5) . .
O31 Yb1 C310 17.03(5) . .
O32 Yb1 C310 61.44(5) . .
O12 Yb1 C310 73.68(5) 3_666 .
O11 Yb1 C310 152.10(5) . .
O11 Yb1 C310 89.61(5) 3_666 .
C110 Yb1 C310 69.14(5) 3_666 .
C320 Yb1 C310 45.44(5) . .
C110 Yb1 C310 169.62(5) . .
O22 Yb1 Yb1 92.75(4) . 3_666
O21 Yb1 Yb1 112.52(4) . 3_666
O31 Yb1 Yb1 118.89(4) . 3_666
O32 Yb1 Yb1 141.62(4) . 3_666
O12 Yb1 Yb1 71.18(4) 3_666 3_666
O11 Yb1 Yb1 36.77(3) . 3_666
O11 Yb1 Yb1 36.69(3) 3_666 3_666
C110 Yb1 Yb1 54.95(4) 3_666 3_666
C320 Yb1 Yb1 137.15(4) . 3_666
C110 Yb1 Yb1 54.29(3) . 3_666
C310 Yb1 Yb1 123.14(4) . 3_666
C110 C10 C120 122.28(16) . .
C110 C10 H10 118.9 . .
C120 C10 H10 118.9 . .
C110 O11 Yb1 122.00(13) . .
C110 O11 Yb1 119.90(12) . 3_666
Yb1 O11 Yb1 106.54(5) . 3_666
C120 O12 Yb1 127.25(13) . 3_666
O11 C110 C10 121.78(17) . .
O11 C110 C111 114.68(15) . .
C10 C110 C111 123.52(16) . .
C10 C110 Yb1 93.87(12) . 3_666
C111 C110 Yb1 134.49(12) . 3_666
C10 C110 Yb1 113.55(13) . .
C111 C110 Yb1 109.65(12) . .
Yb1 C110 Yb1 70.76(4) 3_666 .
C112 C111 C116 119.11(18) . .
C112 C111 C110 122.71(16) . .
C116 C111 C110 118.18(16) . .
C111 C112 C113 121.07(19) . .
C111 C112 H112 119.5 . .
C113 C112 H112 119.5 . .
C114 C113 C112 118.56(19) . .
C114 C113 C117 121.3(2) . .
C112 C113 C117 120.1(2) . .
C113 C114 C115 121.8(2) . .
C113 C114 H114 119.1 . .
C115 C114 H114 119.1 . .
C116 C115 C114 118.51(19) . .
C116 C115 C118 120.0(2) . .
C114 C115 C118 121.4(2) . .
C115 C116 C111 120.96(19) . .
C115 C116 H116 119.5 . .
C111 C116 H116 119.5 . .
C113 C117 H11A 109.5 . .
C113 C117 H11B 109.5 . .
H11A C117 H11B 109.5 . .
C113 C117 H11C 109.5 . .
H11A C117 H11C 109.5 . .
H11B C117 H11C 109.5 . .
C115 C118 H11D 109.5 . .
C115 C118 H11E 109.5 . .
H11D C118 H11E 109.5 . .
C115 C118 H11F 109.5 . .
H11D C118 H11F 109.5 . .
H11E C118 H11F 109.5 . .
O12 C120 C10 122.82(16) . .
O12 C120 C121 116.05(17) . .
C10 C120 C121 121.13(16) . .
C122 C121 C126 119.10(18) . .
C122 C121 C120 123.27(18) . .
C126 C121 C120 117.61(17) . .
C121 C122 C123 120.6(2) . .
C121 C122 H122 119.7 . .
C123 C122 H122 119.7 . .
C124 C123 C122 118.72(19) . .
C124 C123 C127 120.23(19) . .
C122 C123 C127 121.0(2) . .
C125 C124 C123 122.03(19) . .
C125 C124 H124 119.0 . .
C123 C124 H124 119.0 . .
C124 C125 C126 118.3(2) . .
C124 C125 C128 121.5(2) . .
C126 C125 C128 120.1(2) . .
C125 C126 C121 121.14(19) . .
C125 C126 H126 119.4 . .
C121 C126 H126 119.4 . .
C123 C127 H12A 109.5 . .
C123 C127 H12B 109.5 . .
H12A C127 H12B 109.5 . .
C123 C127 H12C 109.5 . .
H12A C127 H12C 109.5 . .
H12B C127 H12C 109.5 . .
C125 C128 H12D 109.5 . .
C125 C128 H12E 109.5 . .
H12D C128 H12E 109.5 . .
C125 C128 H12F 109.5 . .
H12D C128 H12F 109.5 . .
H12E C128 H12F 109.5 . .
C220 C20 C210 122.68(16) . .
C220 C20 H20 118.7 . .
C210 C20 H20 118.7 . .
C210 O21 Yb1 135.62(13) . .
C220 O22 Yb1 136.83(13) . .
O21 C210 C20 123.91(17) . .
O21 C210 C211 114.68(17) . .
C20 C210 C211 121.41(16) . .
C216 C211 C212 119.35(18) . .
C216 C211 C210 117.88(17) . .
C212 C211 C210 122.74(18) . .
C213 C212 C211 120.8(2) . .
C213 C212 H212 119.6 . .
C211 C212 H212 119.6 . .
C214 C213 C212 118.6(2) . .
C214 C213 C217 120.7(2) . .
C212 C213 C217 120.7(2) . .
C213 C214 C215 121.7(2) . .
C213 C214 H214 119.2 . .
C215 C214 H214 119.2 . .
C214 C215 C216 118.7(2) . .
C214 C215 C218 121.4(2) . .
C216 C215 C218 120.0(2) . .
C211 C216 C215 120.8(2) . .
C211 C216 H216 119.6 . .
C215 C216 H216 119.6 . .
C213 C217 H21A 109.5 . .
C213 C217 H21B 109.5 . .
H21A C217 H21B 109.5 . .
C213 C217 H21C 109.5 . .
H21A C217 H21C 109.5 . .
H21B C217 H21C 109.5 . .
C215 C218 H21D 109.5 . .
C215 C218 H21E 109.5 . .
H21D C218 H21E 109.5 . .
C215 C218 H21F 109.5 . .
H21D C218 H21F 109.5 . .
H21E C218 H21F 109.5 . .
O22 C220 C20 123.58(17) . .
O22 C220 C221 114.81(17) . .
C20 C220 C221 121.61(16) . .
C222 C221 C226 119.25(19) . .
C222 C221 C220 122.95(18) . .
C226 C221 C220 117.77(17) . .
C221 C222 C223 120.6(2) . .
C221 C222 H222 119.7 . .
C223 C222 H222 119.7 . .
C224 C223 C222 119.0(2) . .
C224 C223 C227 120.7(2) . .
C222 C223 C227 120.3(2) . .
C223 C224 C225 121.8(2) . .
C223 C224 H224 119.1 . .
C225 C224 H224 119.1 . .
C226 C225 C224 118.2(2) . .
C226 C225 C228 120.4(2) . .
C224 C225 C228 121.4(2) . .
C225 C226 C221 121.2(2) . .
C225 C226 H226 119.4 . .
C221 C226 H226 119.4 . .
C223 C227 H22A 109.5 . .
C223 C227 H22B 109.5 . .
H22A C227 H22B 109.5 . .
C223 C227 H22C 109.5 . .
H22A C227 H22C 109.5 . .
H22B C227 H22C 109.5 . .
C225 C228 H22D 109.5 . .
C225 C228 H22E 109.5 . .
H22D C228 H22E 109.5 . .
C225 C228 H22F 109.5 . .
H22D C228 H22F 109.5 . .
H22E C228 H22F 109.5 . .
C320 C30 C310 123.03(17) . .
C320 C30 H30 118.5 . .
C310 C30 H30 118.5 . .
C310 O31 Yb1 132.26(13) . .
C320 O32 Yb1 130.45(12) . .
O31 C310 C30 123.32(18) . .
O31 C310 C311 114.97(17) . .
C30 C310 C311 121.70(17) . .
C30 C310 Yb1 94.69(12) . .
C311 C310 Yb1 141.71(13) . .
C316 C311 C312 118.77(19) . .
C316 C311 C310 118.14(18) . .
C312 C311 C310 123.02(18) . .
C313 C312 C311 120.7(2) . .
C313 C312 H312 119.7 . .
C311 C312 H312 119.7 . .
C314 C313 C312 118.7(2) . .
C314 C313 C317 121.0(2) . .
C312 C313 C317 120.3(2) . .
C315 C314 C313 122.0(2) . .
C315 C314 H314 119.0 . .
C313 C314 H314 119.0 . .
C314 C315 C316 118.4(2) . .
C314 C315 C318 122.1(2) . .
C316 C315 C318 119.5(2) . .
C315 C316 C311 121.4(2) . .
C315 C316 H316 119.3 . .
C311 C316 H316 119.3 . .
C313 C317 H31A 109.5 . .
C313 C317 H31B 109.5 . .
H31A C317 H31B 109.5 . .
C313 C317 H31C 109.5 . .
H31A C317 H31C 109.5 . .
H31B C317 H31C 109.5 . .
C315 C318 H31D 109.5 . .
C315 C318 H31E 109.5 . .
H31D C318 H31E 109.5 . .
C315 C318 H31F 109.5 . .
H31D C318 H31F 109.5 . .
H31E C318 H31F 109.5 . .
O32 C320 C30 124.57(18) . .
O32 C320 C321 114.99(17) . .
C30 C320 C321 120.43(17) . .
C30 C320 Yb1 95.25(12) . .
C321 C320 Yb1 142.32(13) . .
C322 C321 C326 119.30(18) . .
C322 C321 C320 123.02(17) . .
C326 C321 C320 117.68(17) . .
C321 C322 C323 120.94(19) . .
C321 C322 H322 119.5 . .
C323 C322 H322 119.5 . .
C324 C323 C322 118.3(2) . .
C324 C323 C327 120.3(2) . .
C322 C323 C327 121.3(2) . .
C323 C324 C325 122.1(2) . .
C323 C324 H324 118.9 . .
C325 C324 H324 118.9 . .
C326 C325 C324 118.5(2) . .
C326 C325 C328 120.8(2) . .
C324 C325 C328 120.7(2) . .
C325 C326 C321 120.76(19) . .
C325 C326 H326 119.6 . .
C321 C326 H326 119.6 . .
C323 C327 H32A 109.5 . .
C323 C327 H32B 109.5 . .
H32A C327 H32B 109.5 . .
C323 C327 H32C 109.5 . .
H32A C327 H32C 109.5 . .
H32B C327 H32C 109.5 . .
C325 C328 H32D 109.5 . .
C325 C328 H32E 109.5 . .
H32D C328 H32E 109.5 . .
C325 C328 H32F 109.5 . .
H32D C328 H32F 109.5 . .
H32E C328 H32F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O22 2.1976(14) .
Yb1 O21 2.2074(13) .
Yb1 O31 2.2115(14) .
Yb1 O32 2.2158(14) .
Yb1 O12 2.2999(14) 3_666
Yb1 O11 2.3007(15) .
Yb1 O11 2.3050(14) 3_666
Yb1 C110 3.1745(18) 3_666
Yb1 C320 3.1920(19) .
Yb1 C110 3.2004(19) .
Yb1 C310 3.2047(19) .
Yb1 Yb1 3.69127(19) 3_666
C10 C110 1.383(2) .
C10 C120 1.433(3) .
C10 H10 0.9500 .
O11 C110 1.318(2) .
O11 Yb1 2.3050(14) 3_666
O12 C120 1.258(2) .
O12 Yb1 2.2998(14) 3_666
C110 C111 1.488(3) .
C110 Yb1 3.1744(18) 3_666
C111 C112 1.394(3) .
C111 C116 1.398(3) .
C112 C113 1.394(3) .
C112 H112 0.9500 .
C113 C114 1.391(3) .
C113 C117 1.505(3) .
C114 C115 1.395(3) .
C114 H114 0.9500 .
C115 C116 1.393(3) .
C115 C118 1.513(3) .
C116 H116 0.9500 .
C117 H11A 0.9800 .
C117 H11B 0.9800 .
C117 H11C 0.9800 .
C118 H11D 0.9800 .
C118 H11E 0.9800 .
C118 H11F 0.9800 .
C120 C121 1.489(3) .
C121 C122 1.393(3) .
C121 C126 1.399(3) .
C122 C123 1.395(3) .
C122 H122 0.9500 .
C123 C124 1.390(3) .
C123 C127 1.503(3) .
C124 C125 1.387(3) .
C124 H124 0.9500 .
C125 C126 1.391(3) .
C125 C128 1.508(3) .
C126 H126 0.9500 .
C127 H12A 0.9800 .
C127 H12B 0.9800 .
C127 H12C 0.9800 .
C128 H12D 0.9800 .
C128 H12E 0.9800 .
C128 H12F 0.9800 .
C20 C220 1.400(3) .
C20 C210 1.404(3) .
C20 H20 0.9500 .
O21 C210 1.271(2) .
O22 C220 1.270(2) .
C210 C211 1.498(3) .
C211 C216 1.391(3) .
C211 C212 1.398(3) .
C212 C213 1.393(3) .
C212 H212 0.9500 .
C213 C214 1.392(3) .
C213 C217 1.509(3) .
C214 C215 1.394(3) .
C214 H214 0.9500 .
C215 C216 1.396(3) .
C215 C218 1.510(3) .
C216 H216 0.9500 .
C217 H21A 0.9800 .
C217 H21B 0.9800 .
C217 H21C 0.9800 .
C218 H21D 0.9800 .
C218 H21E 0.9800 .
C218 H21F 0.9800 .
C220 C221 1.494(3) .
C221 C222 1.392(3) .
C221 C226 1.397(3) .
C222 C223 1.395(3) .
C222 H222 0.9500 .
C223 C224 1.387(4) .
C223 C227 1.510(3) .
C224 C225 1.397(3) .
C224 H224 0.9500 .
C225 C226 1.392(3) .
C225 C228 1.513(3) .
C226 H226 0.9500 .
C227 H22A 0.9800 .
C227 H22B 0.9800 .
C227 H22C 0.9800 .
C228 H22D 0.9800 .
C228 H22E 0.9800 .
C228 H22F 0.9800 .
C30 C320 1.405(3) .
C30 C310 1.406(3) .
C30 H30 0.9500 .
O31 C310 1.268(2) .
O32 C320 1.273(2) .
C310 C311 1.492(3) .
C311 C316 1.394(3) .
C311 C312 1.401(3) .
C312 C313 1.393(3) .
C312 H312 0.9500 .
C313 C314 1.391(4) .
C313 C317 1.511(3) .
C314 C315 1.385(4) .
C314 H314 0.9500 .
C315 C316 1.392(3) .
C315 C318 1.506(4) .
C316 H316 0.9500 .
C317 H31A 0.9800 .
C317 H31B 0.9800 .
C317 H31C 0.9800 .
C318 H31D 0.9800 .
C318 H31E 0.9800 .
C318 H31F 0.9800 .
C320 C321 1.497(3) .
C321 C322 1.390(3) .
C321 C326 1.398(3) .
C322 C323 1.397(3) .
C322 H322 0.9500 .
C323 C324 1.384(3) .
C323 C327 1.508(3) .
C324 C325 1.393(3) .
C324 H324 0.9500 .
C325 C326 1.389(3) .
C325 C328 1.511(3) .
C326 H326 0.9500 .
C327 H32A 0.9800 .
C327 H32B 0.9800 .
C327 H32C 0.9800 .
C328 H32D 0.9800 .
C328 H32E 0.9800 .
C328 H32F 0.9800 .
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_4
Yb1 O11 C110 C10 -88.0(2) . .
Yb1 O11 C110 C10 50.3(2) 3_666 .
Yb1 O11 C110 C111 90.55(18) . .
Yb1 O11 C110 C111 -131.15(14) 3_666 .
Yb1 O11 C110 Yb1 -138.30(17) . 3_666
Yb1 O11 C110 Yb1 138.30(17) 3_666 .
C120 C10 C110 O11 0.1(3) . .
C120 C10 C110 C111 -178.37(19) . .
C120 C10 C110 Yb1 29.1(2) . 3_666
C120 C10 C110 Yb1 -41.6(2) . .
O11 C110 C111 C112 -179.9(2) . .
C10 C110 C111 C112 -1.4(3) . .
Yb1 C110 C111 C112 138.46(17) 3_666 .
Yb1 C110 C111 C112 -139.56(18) . .
O11 C110 C111 C116 -0.6(3) . .
C10 C110 C111 C116 177.9(2) . .
Yb1 C110 C111 C116 -42.2(3) 3_666 .
Yb1 C110 C111 C116 39.7(2) . .
C116 C111 C112 C113 -0.3(3) . .
C110 C111 C112 C113 179.0(2) . .
C111 C112 C113 C114 -0.6(4) . .
C111 C112 C113 C117 -179.4(2) . .
C112 C113 C114 C115 0.8(4) . .
C117 C113 C114 C115 179.6(3) . .
C113 C114 C115 C116 0.0(4) . .
C113 C114 C115 C118 -178.4(3) . .
C114 C115 C116 C111 -0.9(4) . .
C118 C115 C116 C111 177.5(2) . .
C112 C111 C116 C115 1.0(3) . .
C110 C111 C116 C115 -178.3(2) . .
Yb1 O12 C120 C10 -26.0(3) 3_666 .
Yb1 O12 C120 C121 153.35(14) 3_666 .
C110 C10 C120 O12 -14.1(3) . .
C110 C10 C120 C121 166.5(2) . .
O12 C120 C121 C122 169.2(2) . .
C10 C120 C121 C122 -11.4(3) . .
O12 C120 C121 C126 -9.1(3) . .
C10 C120 C121 C126 170.3(2) . .
C126 C121 C122 C123 -1.8(3) . .
C120 C121 C122 C123 179.9(2) . .
C121 C122 C123 C124 1.4(3) . .
C121 C122 C123 C127 -176.7(2) . .
C122 C123 C124 C125 0.2(4) . .
C127 C123 C124 C125 178.2(2) . .
C123 C124 C125 C126 -1.2(4) . .
C123 C124 C125 C128 177.3(3) . .
C124 C125 C126 C121 0.7(4) . .
C128 C125 C126 C121 -177.8(2) . .
C122 C121 C126 C125 0.8(3) . .
C120 C121 C126 C125 179.2(2) . .
Yb1 O21 C210 C20 14.8(3) . .
Yb1 O21 C210 C211 -165.75(14) . .
C220 C20 C210 O21 -1.4(3) . .
C220 C20 C210 C211 179.2(2) . .
O21 C210 C211 C216 -14.4(3) . .
C20 C210 C211 C216 165.1(2) . .
O21 C210 C211 C212 163.7(2) . .
C20 C210 C211 C212 -16.8(3) . .
C216 C211 C212 C213 0.3(3) . .
C210 C211 C212 C213 -177.8(2) . .
C211 C212 C213 C214 -1.3(3) . .
C211 C212 C213 C217 179.8(2) . .
C212 C213 C214 C215 1.0(4) . .
C217 C213 C214 C215 179.9(2) . .
C213 C214 C215 C216 0.3(4) . .
C213 C214 C215 C218 -179.8(3) . .
C212 C211 C216 C215 1.0(3) . .
C210 C211 C216 C215 179.2(2) . .
C214 C215 C216 C211 -1.3(4) . .
C218 C215 C216 C211 178.7(2) . .
Yb1 O22 C220 C20 -8.8(3) . .
Yb1 O22 C220 C221 171.56(15) . .
C210 C20 C220 O22 -1.5(3) . .
C210 C20 C220 C221 178.09(19) . .
O22 C220 C221 C222 -163.3(2) . .
C20 C220 C221 C222 17.0(3) . .
O22 C220 C221 C226 14.6(3) . .
C20 C220 C221 C226 -165.1(2) . .
C226 C221 C222 C223 0.7(3) . .
C220 C221 C222 C223 178.6(2) . .
C221 C222 C223 C224 0.1(4) . .
C221 C222 C223 C227 -179.3(2) . .
C222 C223 C224 C225 -0.5(4) . .
C227 C223 C224 C225 178.9(2) . .
C223 C224 C225 C226 0.1(4) . .
C223 C224 C225 C228 179.8(3) . .
C224 C225 C226 C221 0.8(4) . .
C228 C225 C226 C221 -178.9(2) . .
C222 C221 C226 C225 -1.2(3) . .
C220 C221 C226 C225 -179.2(2) . .
Yb1 O31 C310 C30 23.8(3) . .
Yb1 O31 C310 C311 -155.68(14) . .
C320 C30 C310 O31 1.4(3) . .
C320 C30 C310 C311 -179.2(2) . .
C320 C30 C310 Yb1 13.3(2) . .
O31 C310 C311 C316 -10.7(3) . .
C30 C310 C311 C316 169.8(2) . .
Yb1 C310 C311 C316 -30.6(3) . .
O31 C310 C311 C312 166.1(2) . .
C30 C310 C311 C312 -13.4(3) . .
Yb1 C310 C311 C312 146.22(18) . .
C316 C311 C312 C313 0.5(3) . .
C310 C311 C312 C313 -176.3(2) . .
C311 C312 C313 C314 -1.3(3) . .
C311 C312 C313 C317 178.4(2) . .
C312 C313 C314 C315 1.0(4) . .
C317 C313 C314 C315 -178.6(2) . .
C313 C314 C315 C316 0.0(4) . .
C313 C314 C315 C318 178.9(2) . .
C314 C315 C316 C311 -0.8(3) . .
C318 C315 C316 C311 -179.7(2) . .
C312 C311 C316 C315 0.5(3) . .
C310 C311 C316 C315 177.5(2) . .
Yb1 O32 C320 C30 -26.2(3) . .
Yb1 O32 C320 C321 154.64(14) . .
C310 C30 C320 O32 0.2(4) . .
C310 C30 C320 C321 179.3(2) . .
C310 C30 C320 Yb1 -13.3(2) . .
O32 C320 C321 C322 -161.4(2) . .
C30 C320 C321 C322 19.4(3) . .
Yb1 C320 C321 C322 -139.67(19) . .
O32 C320 C321 C326 17.8(3) . .
C30 C320 C321 C326 -161.4(2) . .
Yb1 C320 C321 C326 39.6(3) . .
C326 C321 C322 C323 -0.1(4) . .
C320 C321 C322 C323 179.2(2) . .
C321 C322 C323 C324 0.9(4) . .
C321 C322 C323 C327 -179.1(3) . .
C322 C323 C324 C325 -0.9(4) . .
C327 C323 C324 C325 179.1(3) . .
C323 C324 C325 C326 -0.1(4) . .
C323 C324 C325 C328 -179.3(3) . .
C324 C325 C326 C321 1.0(4) . .
C328 C325 C326 C321 -179.8(3) . .
C322 C321 C326 C325 -0.9(4) . .
C320 C321 C326 C325 179.8(2) . .
