# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_twc3
_database_code_depnum_ccdc_archive 'CCDC 2256799'
loop_
_audit_author_name
_audit_author_address
'Guy Clarkson'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2023-04-17 deposited with the CCDC.	2023-09-14 downloaded from the CCDC.
;
_audit_creation_date             2023-04-03
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H12 O21 Yb5'
_chemical_formula_sum            'C24 H12 O21 Yb5'
_chemical_formula_weight         1501.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 O2 Yb5'
_chemical_oxdiff_usercomment     
'C20 H20 N2 O2 Yb  colourless plate 1783  0.0005 0.08 0.08n Walton'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.82977(6)
_cell_length_b                   22.43648(14)
_cell_length_c                   13.79565(9)
_cell_angle_alpha                90
_cell_angle_beta                 108.6081(7)
_cell_angle_gamma                90
_cell_volume                     2883.51(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    54553
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.8480
_cell_measurement_theta_min      3.7440
_shelx_estimated_absorpt_T_max   0.649
_shelx_estimated_absorpt_T_min   0.120
_exptl_absorpt_coefficient_mu    29.624
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.306
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.459
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2696
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 15 -1 0.0140
-5 0 -3 0.0450
6 0 1 0.0374
-4 0 8 0.0469
0 -15 1 0.0019
2 0 -9 0.0584

_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.016
_exptl_crystal_size_rad          0.400
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.3731 14.5251 -0.5094 0.4771 -0.8788 0.0090
-5.2176 -0.0163 -2.5492 0.2712 0.1672 -0.9479
5.7030 -0.0262 1.2516 -0.3878 -0.2386 0.8903
-4.0515 0.2840 8.3695 0.8264 0.5062 0.2466
-0.3731 -14.5251 0.5094 -0.4771 0.8788 -0.0090
1.7506 0.3419 -8.9449 -0.6513 -0.4483 -0.6123

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            66412
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.186
_diffrn_reflns_theta_min         3.913
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -121.00 -68.00   0.50    1.00    --  -48.05-134.00  89.00  106
  2  ω    -93.00 -24.00   0.50    1.00    --  -48.05 135.00 -23.00  138
  3  ω   -121.00 -76.00   0.50    1.00    --  -48.05-135.00 -89.00   90
  4  ω    -93.00 -18.00   0.50    1.00    --  -48.05 134.00 156.00  150
  5  ω     39.00 101.00   0.50    1.00    --   48.05-134.00  89.00  124
  6  ω     40.00 101.00   0.50    1.00    --   48.05-135.00 -89.00  122
  7  ω   -160.00 -94.00   0.50    4.00    --  -91.75-135.00 -89.00  132
  8  ω   -161.00 -68.00   0.50    4.00    --  -91.75-134.00  89.00  186
  9  ω    -93.00 -36.00   0.50    4.00    --  -91.75 135.00 -23.00  114
 10  ω     42.00 118.00   0.50    4.00    --  113.25-134.00  89.00  152
 11  ω     89.00 178.00   0.50    4.00    --  113.25 134.00 156.00  178
 12  ω     89.00 178.00   0.50    4.00    --  113.25 135.00 -23.00  178
 13  ω     54.00 119.00   0.50    4.00    --  113.25-135.00 -89.00  130
 14  ω    -23.00  27.00   0.50    1.00    --  -48.05  19.00-180.00  100
 15  ω    -23.00  27.00   0.50    1.00    --  -48.05  19.00   0.00  100
 16  ω    -23.00  27.00   0.50    1.00    --  -48.05  19.00 -30.00  100
 17  ω   -121.00 -73.00   0.50    1.00    --  -48.05-125.00-180.00   96
 18  ω    -23.00  27.00   0.50    1.00    --  -48.05  19.00  90.00  100
 19  ω    -23.00  27.00   0.50    1.00    --  -48.05  19.00 -90.00  100
 20  ω    -23.00  27.00   0.50    1.00    --  -48.05  19.00 150.00  100
 21  ω    -23.00  27.00   0.50    1.00    --  -48.05  19.00-120.00  100
 22  ω    -50.00 -20.00   0.50    4.00    --  -91.75  45.00-180.00   60
 23  ω    101.00 178.00   0.50    4.00    --  113.25  45.00 -60.00  154
 24  ω     42.00  72.00   0.50    4.00    --  113.25 -61.00  30.00   60
 25  ω    100.00 178.00   0.50    4.00    --  113.25  15.00 150.00  156
 26  ω     42.00 106.00   0.50    4.00    --  113.25 -94.00-150.00  128
 27  ω     42.00 108.00   0.50    4.00    --  113.25-111.00 -87.33  132
 28  ω     42.00 106.00   0.50    4.00    --  113.25 -94.00 -60.00  128
 29  ω     95.00 178.00   0.50    4.00    --  113.25 125.00-150.00  166
 30  ω     42.00  72.00   0.50    4.00    --  113.25 -61.00 -30.00   60
 31  ω     42.00 106.00   0.50    4.00    --  113.25 -94.00 -30.00  128
 32  ω     42.00 111.00   0.50    4.00    --  113.25-125.00 150.00  138
 33  ω     42.00 106.00   0.50    4.00    --  113.25 -94.00 120.00  128
 34  ω    101.00 178.00   0.50    4.00    --  113.25  45.00  60.00  154
 35  ω     42.00 106.00   0.50    4.00    --  113.25 -94.00 150.00  128
 36  ω     42.00 106.00   0.50    4.00    --  113.25 -94.00  30.00  128
 37  ω    101.00 178.00   0.50    4.00    --  113.25  45.00-180.00  154
 38  ω     42.00  72.00   0.50    4.00    --  113.25 -61.00 -60.00   60
 39  ω     42.00 111.00   0.50    4.00    --  113.25-125.00 120.00  138
 40  ω    100.00 178.00   0.50    4.00    --  113.25  15.00 -90.00  156
 41  ω     95.50 178.00   0.50    4.00    --  113.25  77.00 -30.00  165
 42  ω     42.00 111.00   0.50    4.00    --  113.25-125.00 -30.00  138
 43  ω    101.00 178.00   0.50    4.00    --  113.25  45.00  90.00  154
 44  ω     42.00 106.00   0.50    4.00    --  113.25 -94.00-180.00  128
 45  ω     42.00 111.00   0.50    4.00    --  113.25-125.00  90.00  138
 46  ω     42.00  72.00   0.50    4.00    --  113.25 -61.00 120.00   60
 47  ω     42.00 106.00   0.50    4.00    --  113.25 -94.00-120.00  128
 48  ω     42.00 106.00   0.50    4.00    --  113.25 -94.00   0.00  128
 49  ω     42.00 106.00   0.50    4.00    --  113.25 -94.00 -90.00  128
 50  ω     42.00 106.00   0.50    4.00    --  113.25 -94.00  90.00  128
 51  ω     42.00 106.00   0.50    4.00    --  113.25 -98.00 -77.70  128
 52  ω     42.00  72.00   0.50    4.00    --  113.25 -61.00 -90.00   60
 53  ω   -121.00 -25.00   0.50    1.00    --  -48.05 -77.00  30.00  192
 54  ω    -64.50 -25.00   0.50    1.00    --  -48.05 -77.00 -60.00   79
 55  ω   -121.00 -25.00   0.50    1.00    --  -48.05 -77.00 120.00  192
 56  ω   -121.00 -84.00   0.50    1.00    --  -48.05 -77.00-120.00   74
 57  ω   -121.00 -46.00   0.50    1.00    --  -48.05 -77.00   0.00  150
 58  ω    -65.00 -25.00   0.50    1.00    --  -48.05 -77.00-150.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0806476000
_diffrn_orient_matrix_UB_12      0.0369662000
_diffrn_orient_matrix_UB_13      0.0584426000
_diffrn_orient_matrix_UB_21      -0.0504458000
_diffrn_orient_matrix_UB_22      -0.0578737000
_diffrn_orient_matrix_UB_23      0.0380303000
_diffrn_orient_matrix_UB_31      0.1352850000
_diffrn_orient_matrix_UB_32      0.0004754000
_diffrn_orient_matrix_UB_33      0.0949406000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6167
_reflns_number_total             6230
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.803
_refine_diff_density_min         -1.586
_refine_diff_density_rms         0.277
_refine_ls_extinction_coef       0.000035(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0483P)²+16.1276P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0813
_refine_special_details          ?
_olex2_refinement_description    
;
No hydrogens were located on any of the bridging oxides or the carboxylate ligands.

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C105(H105), C104(H104), C204(H204), C107(H107), C108(H108), C307(H307),
 C304(H304), C207(H207), C305(H305), C308(H308), C208(H208), C205(H205)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb5 Yb 0.63437(3) 0.75449(2) 0.65362(2) 0.00663(8) Uani 1 1 d . . . . .
Yb4 Yb 0.59491(3) 0.25141(2) 0.68126(2) 0.00661(8) Uani 1 1 d . . . . .
Yb3 Yb 0.79967(3) 0.25699(2) 0.46138(2) 0.00657(8) Uani 1 1 d . . . . .
Yb1 Yb 1.19868(3) 0.25047(2) 0.05349(2) 0.00639(8) Uani 1 1 d . . . . .
Yb2 Yb 0.98375(2) 0.22654(2) 0.23318(2) 0.00676(8) Uani 1 1 d . . . . .
O3 O 0.9918(3) 0.19967(14) 0.5059(2) 0.0084(6) Uani 1 1 d . . . . .
O109 O 1.5500(3) 0.65335(14) 0.1107(2) 0.0113(6) Uani 1 1 d . . . . .
O110 O 1.3106(3) 0.65918(15) 0.0612(2) 0.0121(6) Uani 1 1 d . . . . .
O201 O 0.8353(4) 0.34384(15) 0.3790(3) 0.0130(6) Uani 1 1 d . . . . .
O101 O 1.3017(3) 0.34472(15) 0.0886(3) 0.0135(6) Uani 1 1 d . . . . .
O102 O 1.5411(4) 0.34596(14) 0.1539(2) 0.0126(6) Uani 1 1 d . . . . .
O202 O 0.9963(4) 0.31293(15) 0.3085(3) 0.0144(7) Uani 1 1 d . . . . .
O302 O 0.7031(3) 0.33933(15) 0.5228(3) 0.0122(6) Uani 1 1 d . . . . .
O5C O 0.4220(3) 0.71991(14) 0.6628(2) 0.0081(6) Uani 1 1 d . . . . .
O4B O 0.4360(4) 0.25355(15) 0.5199(3) 0.0135(7) Uani 1 1 d . . . . .
O1A O 1.0047(3) 0.19761(14) 0.0781(2) 0.0083(6) Uani 1 1 d . . . . .
O309 O 0.7709(3) 0.65163(14) 0.4979(2) 0.0112(6) Uani 1 1 d . . . . .
O5B O 0.6170(3) 0.79066(14) 0.8053(2) 0.0092(6) Uani 1 1 d . . . . .
O4A O 0.8003(3) 0.28315(14) 0.8027(2) 0.0085(6) Uani 1 1 d . . . . .
O209 O 1.0032(4) 0.59616(16) 0.1030(3) 0.0186(7) Uani 1 1 d . . . . .
O4C O 0.7806(3) 0.22802(14) 0.6195(2) 0.0095(6) Uani 1 1 d . . . . .
O1B O 1.1772(3) 0.27546(14) 0.2108(2) 0.0082(6) Uani 1 1 d . . . . .
O310 O 0.6706(3) 0.65742(14) 0.6225(2) 0.0103(6) Uani 1 1 d . . . . .
O301 O 0.6048(4) 0.35106(14) 0.6462(2) 0.0116(6) Uani 1 1 d . . . . .
O5A O 0.8280(3) 0.78854(14) 0.6161(2) 0.0093(6) Uani 1 1 d . . . . .
C109 C 1.4267(5) 0.6300(2) 0.0888(3) 0.0103(8) Uani 1 1 d . . . . .
C105 C 1.5506(5) 0.5316(2) 0.1360(4) 0.0125(9) Uani 1 1 d . . . . .
H105 H 1.639158 0.552517 0.157675 0.015 Uiso 1 1 calc R U . . .
O210 O 1.0218(3) 0.62925(16) 0.2602(2) 0.0130(7) Uani 1 1 d . . . . .
C104 C 1.5499(5) 0.4697(2) 0.1435(4) 0.0119(9) Uani 1 1 d . . . . .
H104 H 1.637624 0.448552 0.170666 0.014 Uiso 1 1 calc R U . . .
C303 C 0.6720(5) 0.4378(2) 0.5749(3) 0.0094(8) Uani 1 1 d . . . . .
C102 C 1.4202(5) 0.3718(2) 0.1171(3) 0.0114(8) Uani 1 1 d . . . . .
C204 C 0.9593(5) 0.4214(2) 0.1978(3) 0.0114(9) Uani 1 1 d . . . . .
H204 H 0.964045 0.387641 0.157428 0.014 Uiso 1 1 calc R U . . .
C106 C 1.4224(5) 0.56297(19) 0.0971(3) 0.0088(8) Uani 1 1 d . . . . .
C306 C 0.7039(5) 0.5616(2) 0.5640(3) 0.0102(9) Uani 1 1 d . . . . .
C107 C 1.2924(5) 0.5322(2) 0.0660(3) 0.0094(8) Uani 1 1 d . . . . .
H107 H 1.204631 0.553572 0.040816 0.011 Uiso 1 1 calc R U . . .
C108 C 1.2910(5) 0.4702(2) 0.0717(3) 0.0102(8) Uani 1 1 d . . . . .
H108 H 1.202371 0.449322 0.048970 0.012 Uiso 1 1 calc R U . . .
C307 C 0.7068(5) 0.5255(2) 0.4829(3) 0.0124(9) Uani 1 1 d . . . . .
H307 H 0.719566 0.542977 0.423619 0.015 Uiso 1 1 calc R U . . .
C103 C 1.4196(5) 0.4387(2) 0.1107(3) 0.0108(8) Uani 1 1 d . . . . .
C304 C 0.6670(5) 0.4745(2) 0.6552(4) 0.0130(9) Uani 1 1 d . . . . .
H304 H 0.652512 0.457191 0.714010 0.016 Uiso 1 1 calc R U . . .
C302 C 0.6595(5) 0.3717(2) 0.5814(3) 0.0093(8) Uani 1 1 d . . . . .
C209 C 1.0014(5) 0.5886(2) 0.1920(4) 0.0136(9) Uani 1 1 d . . . . .
C207 C 0.9520(5) 0.5191(2) 0.3197(4) 0.0124(9) Uani 1 1 d . . . . .
H207 H 0.950445 0.552574 0.361508 0.015 Uiso 1 1 calc R U . . .
C305 C 0.6829(5) 0.5354(2) 0.6508(4) 0.0126(9) Uani 1 1 d . . . . .
H305 H 0.679585 0.559647 0.706432 0.015 Uiso 1 1 calc R U . . .
C308 C 0.6911(5) 0.4642(2) 0.4875(3) 0.0111(9) Uani 1 1 d . . . . .
H308 H 0.693278 0.439967 0.431562 0.013 Uiso 1 1 calc R U . . .
C208 C 0.9306(5) 0.4629(2) 0.3516(3) 0.0123(9) Uani 1 1 d . . . . .
H208 H 0.913334 0.457547 0.415030 0.015 Uiso 1 1 calc R U . . .
C202 C 0.9201(5) 0.3527(2) 0.3289(3) 0.0105(9) Uani 1 1 d . . . . .
C205 C 0.9768(5) 0.4779(2) 0.1647(3) 0.0118(9) Uani 1 1 d . . . . .
H205 H 0.989463 0.483285 0.099779 0.014 Uiso 1 1 calc R U . . .
C206 C 0.9760(5) 0.5274(2) 0.2260(4) 0.0119(9) Uani 1 1 d . . . . .
C203 C 0.9343(5) 0.4141(2) 0.2915(4) 0.0116(9) Uani 1 1 d . . . . .
C309 C 0.7177(4) 0.6284(2) 0.5606(3) 0.0107(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Yb5 Yb4 3.6809(3) 2_656 ?
Yb5 Yb3 4.0579(4) 3_666 ?
Yb5 Yb1 3.7225(4) 2_755 ?
Yb5 Yb1 3.8472(4) 3_766 ?
Yb5 Yb2 3.6014(3) 3_766 ?
Yb5 O109 2.236(3) 4_476 ?
Yb5 O5C 2.268(3) . ?
Yb5 O4B 2.277(4) 3_666 ?
Yb5 O5B 2.301(3) . ?
Yb5 O1B 2.274(3) 3_766 ?
Yb5 O310 2.269(3) . ?
Yb5 O5A 2.259(3) . ?
Yb4 Yb3 3.7492(3) 4_566 ?
Yb4 Yb1 3.7279(3) 4_466 ?
Yb4 Yb2 3.6905(3) 4_566 ?
Yb4 O102 2.251(3) 4_466 ?
Yb4 O5C 2.320(3) 2_646 ?
Yb4 O4B 2.276(3) . ?
Yb4 O5B 2.322(3) 2_646 ?
Yb4 O4A 2.288(3) . ?
Yb4 O4C 2.308(3) . ?
Yb4 O301 2.296(3) . ?
Yb4 C302 3.186(5) . ?
Yb3 Yb1 3.7209(3) 4_566 ?
Yb3 Yb2 3.6250(3) 4_566 ?
Yb3 O3 2.204(3) . ?
Yb3 O110 2.423(3) 2_745 ?
Yb3 O201 2.338(3) . ?
Yb3 O302 2.355(3) . ?
Yb3 O5C 2.360(3) 3_666 ?
Yb3 O1A 2.371(3) 4_566 ?
Yb3 O4A 2.369(3) 4_565 ?
Yb3 O4C 2.340(3) . ?
Yb1 Yb2 3.7736(3) . ?
Yb1 O3 2.229(3) 4_565 ?
Yb1 O101 2.328(3) . ?
Yb1 O4B 2.521(4) 4_665 ?
Yb1 O1A 2.361(3) . ?
Yb1 O309 2.376(3) 2_745 ?
Yb1 O5B 2.383(3) 3_766 ?
Yb1 O1B 2.315(3) . ?
Yb1 O5A 2.425(3) 2_745 ?
Yb2 O202 2.184(3) . ?
Yb2 O1A 2.306(3) . ?
Yb2 O4A 2.307(3) 4_565 ?
Yb2 O4C 2.343(3) 4_565 ?
Yb2 O1B 2.300(3) . ?
Yb2 O5A 2.325(3) 3_766 ?
Yb2 O210 2.186(4) 2_745 ?
O109 C109 1.265(6) . ?
O110 C109 1.265(6) . ?
O201 C202 1.257(6) . ?
O101 C102 1.260(6) . ?
O102 C102 1.274(6) . ?
O202 C202 1.253(6) . ?
O302 C302 1.259(6) . ?
O309 C309 1.257(6) . ?
O209 C209 1.245(6) . ?
O310 C309 1.274(6) . ?
O301 C302 1.269(6) . ?
C109 C106 1.510(6) . ?
C105 H105 0.9500 . ?
C105 C104 1.392(7) . ?
C105 C106 1.393(6) . ?
O210 C209 1.280(6) . ?
C104 H104 0.9500 . ?
C104 C103 1.400(6) . ?
C303 C304 1.393(6) . ?
C303 C302 1.493(6) . ?
C303 C308 1.408(6) . ?
C102 C103 1.502(6) . ?
C204 H204 0.9500 . ?
C204 C205 1.378(7) . ?
C204 C203 1.399(7) . ?
C106 C107 1.394(6) . ?
C306 C307 1.389(7) . ?
C306 C305 1.407(7) . ?
C306 C309 1.507(6) . ?
C107 H107 0.9500 . ?
C107 C108 1.394(7) . ?
C108 H108 0.9500 . ?
C108 C103 1.398(6) . ?
C307 H307 0.9500 . ?
C307 C308 1.388(7) . ?
C304 H304 0.9500 . ?
C304 C305 1.379(7) . ?
C209 C206 1.498(6) . ?
C207 H207 0.9500 . ?
C207 C208 1.375(7) . ?
C207 C206 1.399(7) . ?
C305 H305 0.9500 . ?
C308 H308 0.9500 . ?
C208 H208 0.9500 . ?
C208 C203 1.381(7) . ?
C202 C203 1.492(6) . ?
C205 H205 0.9500 . ?
C205 C206 1.397(7) . ?

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
_geom_angle_publ_flag
Yb4 Yb5 Yb3 57.709(6) 2_656 3_666 ?
Yb4 Yb5 Yb1 59.316(7) 2_656 3_766 ?
Yb4 Yb5 Yb1 168.953(10) 2_656 2_755 ?
Yb1 Yb5 Yb3 116.853(8) 3_766 3_666 ?
Yb1 Yb5 Yb3 111.372(8) 2_755 3_666 ?
Yb1 Yb5 Yb1 131.350(10) 2_755 3_766 ?
Yb2 Yb5 Yb4 119.547(9) 3_766 2_656 ?
Yb2 Yb5 Yb3 175.888(9) 3_766 3_666 ?
Yb2 Yb5 Yb1 71.452(7) 3_766 2_755 ?
Yb2 Yb5 Yb1 60.770(7) 3_766 3_766 ?
O109 Yb5 Yb4 86.14(9) 4_476 2_656 ?
O109 Yb5 Yb3 72.56(8) 4_476 3_666 ?
O109 Yb5 Yb1 107.64(8) 4_476 3_766 ?
O109 Yb5 Yb1 92.06(8) 4_476 2_755 ?
O109 Yb5 Yb2 104.64(8) 4_476 3_766 ?
O109 Yb5 O5C 93.48(12) 4_476 . ?
O109 Yb5 O4B 80.33(12) 4_476 3_666 ?
O109 Yb5 O5B 77.64(11) 4_476 . ?
O109 Yb5 O1B 128.84(11) 4_476 3_766 ?
O109 Yb5 O310 154.75(11) 4_476 . ?
O109 Yb5 O5A 83.97(12) 4_476 . ?
O5C Yb5 Yb4 37.14(8) . 2_656 ?
O5C Yb5 Yb3 29.36(8) . 3_666 ?
O5C Yb5 Yb1 91.33(8) . 3_766 ?
O5C Yb5 Yb1 132.35(8) . 2_755 ?
O5C Yb5 Yb2 150.09(8) . 3_766 ?
O5C Yb5 O4B 93.18(13) . 3_666 ?
O5C Yb5 O5B 74.52(11) . . ?
O5C Yb5 O1B 112.07(11) . 3_766 ?
O5C Yb5 O310 83.40(11) . . ?
O4B Yb5 Yb4 127.49(10) 3_666 2_656 ?
O4B Yb5 Yb3 69.84(10) 3_666 3_666 ?
O4B Yb5 Yb1 170.60(9) 3_666 3_766 ?
O4B Yb5 Yb1 41.54(10) 3_666 2_755 ?
O4B Yb5 Yb2 112.96(10) 3_666 3_766 ?
O4B Yb5 O5B 153.92(12) 3_666 . ?
O5B Yb5 Yb4 37.44(8) . 2_656 ?
O5B Yb5 Yb3 90.22(8) . 3_666 ?
O5B Yb5 Yb1 152.30(8) . 2_755 ?
O5B Yb5 Yb1 35.48(8) . 3_766 ?
O5B Yb5 Yb2 86.20(8) . 3_766 ?
O1B Yb5 Yb4 89.09(8) 3_766 2_656 ?
O1B Yb5 Yb3 141.42(8) 3_766 3_666 ?
O1B Yb5 Yb1 33.37(8) 3_766 3_766 ?
O1B Yb5 Yb1 100.45(8) 3_766 2_755 ?
O1B Yb5 Yb2 38.32(8) 3_766 3_766 ?
O1B Yb5 O4B 137.38(12) 3_766 3_666 ?
O1B Yb5 O5B 68.50(11) 3_766 . ?
O310 Yb5 Yb4 105.24(8) . 2_656 ?
O310 Yb5 Yb3 94.24(8) . 3_666 ?
O310 Yb5 Yb1 72.40(8) . 2_755 ?
O310 Yb5 Yb1 97.50(8) . 3_766 ?
O310 Yb5 Yb2 89.47(8) . 3_766 ?
O310 Yb5 O4B 74.86(12) . 3_666 ?
O310 Yb5 O5B 124.88(11) . . ?
O310 Yb5 O1B 74.70(11) . 3_766 ?
O5A Yb5 Yb4 151.06(8) . 2_656 ?
O5A Yb5 Yb3 142.14(8) . 3_666 ?
O5A Yb5 Yb1 38.95(8) . 2_755 ?
O5A Yb5 Yb1 98.18(8) . 3_766 ?
O5A Yb5 Yb2 38.88(8) . 3_766 ?
O5A Yb5 O5C 170.48(11) . . ?
O5A Yb5 O4B 77.37(12) . 3_666 ?
O5A Yb5 O5B 113.68(11) . . ?
O5A Yb5 O1B 76.34(11) . 3_766 ?
O5A Yb5 O310 94.99(12) . . ?
Yb5 Yb4 Yb3 66.197(7) 2_646 4_566 ?
Yb5 Yb4 Yb1 62.563(7) 2_646 4_466 ?
Yb5 Yb4 Yb2 132.695(10) 2_646 4_566 ?
Yb1 Yb4 Yb3 128.541(9) 4_466 4_566 ?
Yb2 Yb4 Yb3 67.949(7) 4_566 4_566 ?
Yb2 Yb4 Yb1 162.627(9) 4_566 4_466 ?
O102 Yb4 Yb5 87.95(9) 4_466 2_646 ?
O102 Yb4 Yb3 98.28(8) 4_466 4_566 ?
O102 Yb4 Yb1 75.85(8) 4_466 4_466 ?
O102 Yb4 Yb2 109.64(9) 4_466 4_566 ?
O102 Yb4 O5C 77.12(12) 4_466 2_646 ?
O102 Yb4 O4B 78.78(12) 4_466 . ?
O102 Yb4 O5B 102.27(12) 4_466 2_646 ?
O102 Yb4 O4A 122.01(11) 4_466 . ?
O102 Yb4 O4C 83.62(12) 4_466 . ?
O102 Yb4 O301 158.94(12) 4_466 . ?
O102 Yb4 C302 144.95(12) 4_466 . ?
O5C Yb4 Yb5 36.18(7) 2_646 2_646 ?
O5C Yb4 Yb3 37.12(8) 2_646 4_566 ?
O5C Yb4 Yb1 93.55(8) 2_646 4_466 ?
O5C Yb4 Yb2 103.70(8) 2_646 4_566 ?
O5C Yb4 O5B 73.16(11) 2_646 2_646 ?
O5C Yb4 C302 137.93(11) 2_646 . ?
O4B Yb4 Yb5 103.90(10) . 2_646 ?
O4B Yb4 Yb3 169.90(10) . 4_566 ?
O4B Yb4 Yb1 41.42(10) . 4_466 ?
O4B Yb4 Yb2 122.15(10) . 4_566 ?
O4B Yb4 O5C 133.13(12) . 2_646 ?
O4B Yb4 O5B 73.55(13) . 2_646 ?
O4B Yb4 O4A 151.63(12) . . ?
O4B Yb4 O4C 91.17(13) . . ?
O4B Yb4 O301 80.52(12) . . ?
O4B Yb4 C302 74.23(12) . . ?
O5B Yb4 Yb5 37.04(7) 2_646 2_646 ?
O5B Yb4 Yb3 97.87(8) 2_646 4_566 ?
O5B Yb4 Yb1 38.17(8) 2_646 4_466 ?
O5B Yb4 Yb2 146.44(8) 2_646 4_566 ?
O5B Yb4 C302 91.19(11) 2_646 . ?
O4A Yb4 Yb5 96.47(8) . 2_646 ?
O4A Yb4 Yb3 37.12(8) . 4_566 ?
O4A Yb4 Yb1 153.48(8) . 4_466 ?
O4A Yb4 Yb2 36.74(8) . 4_566 ?
O4A Yb4 O5C 73.93(11) . 2_646 ?
O4A Yb4 O5B 115.34(11) . 2_646 ?
O4A Yb4 O4C 73.97(11) . . ?
O4A Yb4 O301 76.37(11) . . ?
O4A Yb4 C302 78.57(11) . . ?
O4C Yb4 Yb5 160.97(8) . 2_646 ?
O4C Yb4 Yb3 98.14(8) . 4_566 ?
O4C Yb4 Yb1 130.76(8) . 4_466 ?
O4C Yb4 Yb2 37.81(8) . 4_566 ?
O4C Yb4 O5C 124.90(11) . 2_646 ?
O4C Yb4 O5B 161.94(11) . 2_646 ?
O4C Yb4 C302 75.09(11) . . ?
O301 Yb4 Yb5 100.81(9) . 2_646 ?
O301 Yb4 Yb3 102.78(8) . 4_566 ?
O301 Yb4 Yb1 91.12(8) . 4_466 ?
O301 Yb4 Yb2 78.44(8) . 4_566 ?
O301 Yb4 O5C 120.81(11) . 2_646 ?
O301 Yb4 O5B 75.34(12) . 2_646 ?
O301 Yb4 O4C 92.98(12) . . ?
O301 Yb4 C302 19.27(12) . . ?
C302 Yb4 Yb5 119.85(8) . 2_646 ?
C302 Yb4 Yb3 111.90(8) . 4_566 ?
C302 Yb4 Yb1 97.32(8) . 4_466 ?
C302 Yb4 Yb2 68.49(8) . 4_566 ?
Yb4 Yb3 Yb5 56.094(6) 4_565 3_666 ?
Yb1 Yb3 Yb5 173.144(9) 4_566 3_666 ?
Yb1 Yb3 Yb4 120.693(8) 4_566 4_565 ?
Yb2 Yb3 Yb5 121.760(8) 4_566 3_666 ?
Yb2 Yb3 Yb4 176.291(9) 4_566 4_565 ?
Yb2 Yb3 Yb1 61.804(7) 4_566 4_566 ?
O3 Yb3 Yb5 140.57(8) . 3_666 ?
O3 Yb3 Yb4 112.86(8) . 4_565 ?
O3 Yb3 Yb1 33.13(8) . 4_566 ?
O3 Yb3 Yb2 70.76(8) . 4_566 ?
O3 Yb3 O110 79.37(11) . 2_745 ?
O3 Yb3 O201 111.97(12) . . ?
O3 Yb3 O302 139.95(11) . . ?
O3 Yb3 O5C 147.25(11) . 3_666 ?
O3 Yb3 O1A 66.07(11) . 4_566 ?
O3 Yb3 O4A 77.35(11) . 4_565 ?
O3 Yb3 O4C 83.93(11) . . ?
O110 Yb3 Yb5 61.37(8) 2_745 3_666 ?
O110 Yb3 Yb4 75.58(8) 2_745 4_565 ?
O110 Yb3 Yb1 112.50(8) 2_745 4_566 ?
O110 Yb3 Yb2 106.29(8) 2_745 4_566 ?
O201 Yb3 Yb5 99.48(8) . 3_666 ?
O201 Yb3 Yb4 69.82(8) . 4_565 ?
O201 Yb3 Yb1 84.18(8) . 4_566 ?
O201 Yb3 Yb2 108.38(8) . 4_566 ?
O201 Yb3 O110 145.33(11) . 2_745 ?
O201 Yb3 O302 70.20(12) . . ?
O201 Yb3 O5C 73.19(11) . 3_666 ?
O201 Yb3 O1A 75.27(11) . 4_566 ?
O201 Yb3 O4A 79.77(11) . 4_565 ?
O201 Yb3 O4C 138.92(11) . . ?
O302 Yb3 Yb5 72.30(8) . 3_666 ?
O302 Yb3 Yb4 105.35(8) . 4_565 ?
O302 Yb3 Yb1 114.49(8) . 4_566 ?
O302 Yb3 Yb2 70.94(8) . 4_566 ?
O302 Yb3 O110 122.79(11) . 2_745 ?
O302 Yb3 O5C 72.78(11) . 3_666 ?
O302 Yb3 O1A 76.79(11) . 4_566 ?
O302 Yb3 O4A 138.68(11) . 4_565 ?
O5C Yb3 Yb5 28.12(7) 3_666 3_666 ?
O5C Yb3 Yb4 36.40(8) 3_666 4_565 ?
O5C Yb3 Yb1 152.41(8) 3_666 4_566 ?
O5C Yb3 Yb2 140.27(8) 3_666 4_566 ?
O5C Yb3 O110 80.45(11) 3_666 2_745 ?
O5C Yb3 O1A 141.87(11) 3_666 4_566 ?
O5C Yb3 O4A 71.75(11) 3_666 4_565 ?
O1A Yb3 Yb5 148.49(8) 4_566 3_666 ?
O1A Yb3 Yb4 141.47(8) 4_566 4_565 ?
O1A Yb3 Yb1 38.05(7) 4_566 4_566 ?
O1A Yb3 Yb2 38.55(7) 4_566 4_566 ?
O1A Yb3 O110 136.45(11) 4_566 2_745 ?
O4A Yb3 Yb5 85.83(7) 4_565 3_666 ?
O4A Yb3 Yb4 35.64(7) 4_565 4_565 ?
O4A Yb3 Yb1 89.14(7) 4_565 4_566 ?
O4A Yb3 Yb2 147.88(7) 4_565 4_566 ?
O4A Yb3 O110 70.72(11) 4_565 2_745 ?
O4A Yb3 O1A 122.60(11) 4_565 4_566 ?
O4C Yb3 Yb5 87.70(8) . 3_666 ?
O4C Yb3 Yb4 140.39(8) . 4_565 ?
O4C Yb3 Yb1 93.35(8) . 4_566 ?
O4C Yb3 Yb2 39.30(8) . 4_566 ?
O4C Yb3 O110 72.71(11) . 2_745 ?
O4C Yb3 O302 73.81(11) . . ?
O4C Yb3 O5C 114.06(11) . 3_666 ?
O4C Yb3 O1A 77.85(11) . 4_566 ?
O4C Yb3 O4A 141.29(11) . 4_565 ?
Yb5 Yb1 Yb4 73.336(8) 2_745 4_665 ?
Yb5 Yb1 Yb2 169.745(9) 2_745 . ?
Yb4 Yb1 Yb2 114.032(8) 4_665 . ?
Yb3 Yb1 Yb5 114.443(9) 4_565 2_745 ?
Yb3 Yb1 Yb4 171.632(10) 4_565 4_665 ?
Yb3 Yb1 Yb2 57.848(6) 4_565 . ?
O3 Yb1 Yb5 110.26(8) 4_565 2_745 ?
O3 Yb1 Yb4 149.60(8) 4_565 4_665 ?
O3 Yb1 Yb3 32.71(8) 4_565 4_565 ?
O3 Yb1 Yb2 67.36(8) 4_565 . ?
O3 Yb1 O101 84.31(11) 4_565 . ?
O3 Yb1 O4B 140.80(11) 4_565 4_665 ?
O3 Yb1 O1A 65.88(11) 4_565 . ?
O3 Yb1 O309 124.79(11) 4_565 2_745 ?
O3 Yb1 O5B 145.05(11) 4_565 3_766 ?
O3 Yb1 O1B 78.87(11) 4_565 . ?
O3 Yb1 O5A 74.43(11) 4_565 2_745 ?
O101 Yb1 Yb5 82.45(8) . 2_745 ?
O101 Yb1 Yb4 65.95(8) . 4_665 ?
O101 Yb1 Yb3 116.94(8) . 4_565 ?
O101 Yb1 Yb2 106.87(8) . . ?
O101 Yb1 O4B 72.79(11) . 4_665 ?
O101 Yb1 O1A 138.09(11) . . ?
O101 Yb1 O309 145.29(11) . 2_745 ?
O101 Yb1 O5B 90.85(11) . 3_766 ?
O101 Yb1 O5A 77.68(11) . 2_745 ?
O4B Yb1 Yb5 36.80(8) 4_665 2_745 ?
O4B Yb1 Yb4 36.68(8) 4_665 4_665 ?
O4B Yb1 Yb3 150.69(8) 4_665 4_565 ?
O4B Yb1 Yb2 149.39(8) 4_665 . ?
O1A Yb1 Yb5 134.19(8) . 2_745 ?
O1A Yb1 Yb4 134.13(7) . 4_665 ?
O1A Yb1 Yb3 38.25(7) . 4_565 ?
O1A Yb1 Yb2 35.56(7) . . ?
O1A Yb1 O4B 147.78(11) . 4_665 ?
O1A Yb1 O309 76.03(11) . 2_745 ?
O1A Yb1 O5B 97.25(11) . 3_766 ?
O1A Yb1 O5A 118.19(10) . 2_745 ?
O309 Yb1 Yb5 70.44(8) 2_745 2_745 ?
O309 Yb1 Yb4 85.32(8) 2_745 4_665 ?
O309 Yb1 Yb3 94.33(8) 2_745 4_565 ?
O309 Yb1 Yb2 102.32(8) 2_745 . ?
O309 Yb1 O4B 72.52(11) 2_745 4_665 ?
O309 Yb1 O5B 75.35(11) 2_745 3_766 ?
O309 Yb1 O5A 91.49(11) 2_745 2_745 ?
O5B Yb1 Yb5 103.32(8) 3_766 2_745 ?
O5B Yb1 Yb4 37.04(8) 3_766 4_665 ?
O5B Yb1 Yb3 134.88(8) 3_766 4_565 ?
O5B Yb1 Yb2 81.20(8) 3_766 . ?
O5B Yb1 O4B 68.25(11) 3_766 4_665 ?
O5B Yb1 O5A 138.17(11) 3_766 2_745 ?
O1B Yb1 Yb5 155.22(8) . 2_745 ?
O1B Yb1 Yb4 87.33(8) . 4_665 ?
O1B Yb1 Yb3 85.97(8) . 4_565 ?
O1B Yb1 Yb2 35.03(8) . . ?
O1B Yb1 O101 75.45(11) . . ?
O1B Yb1 O4B 123.19(11) . 4_665 ?
O1B Yb1 O1A 70.56(11) . . ?
O1B Yb1 O309 124.30(11) . 2_745 ?
O1B Yb1 O5B 66.45(11) . 3_766 ?
O1B Yb1 O5A 143.60(11) . 2_745 ?
O5A Yb1 Yb5 35.85(7) 2_745 2_745 ?
O5A Yb1 Yb4 103.60(7) 2_745 4_665 ?
O5A Yb1 Yb3 84.76(7) 2_745 4_565 ?
O5A Yb1 Yb2 140.63(7) 2_745 . ?
O5A Yb1 O4B 69.92(11) 2_745 4_665 ?
Yb5 Yb2 Yb4 160.048(9) 3_766 4_565 ?
Yb5 Yb2 Yb3 122.934(8) 3_766 4_565 ?
Yb5 Yb2 Yb3 107.305(7) 3_766 . ?
Yb5 Yb2 Yb1 62.835(7) 3_766 . ?
Yb4 Yb2 Yb3 56.697(6) 4_565 . ?
Yb4 Yb2 Yb1 128.005(9) 4_565 . ?
Yb3 Yb2 Yb4 68.984(7) 4_565 4_565 ?
Yb3 Yb2 Yb3 124.910(8) 4_565 . ?
Yb3 Yb2 Yb1 60.349(7) 4_565 . ?
Yb1 Yb2 Yb3 160.767(8) . . ?
O202 Yb2 Yb5 78.23(9) . 3_766 ?
O202 Yb2 Yb4 82.59(9) . 4_565 ?
O202 Yb2 Yb3 57.73(9) . . ?
O202 Yb2 Yb3 109.59(9) . 4_565 ?
O202 Yb2 Yb1 103.17(9) . . ?
O202 Yb2 O1A 133.06(12) . . ?
O202 Yb2 O4A 79.55(12) . 4_565 ?
O202 Yb2 O4C 80.73(12) . 4_565 ?
O202 Yb2 O1B 73.56(12) . . ?
O202 Yb2 O5A 78.22(12) . 3_766 ?
O202 Yb2 O210 149.83(13) . 2_745 ?
O1A Yb2 Yb5 92.66(7) . 3_766 ?
O1A Yb2 Yb4 104.54(7) . 4_565 ?
O1A Yb2 Yb3 39.84(7) . 4_565 ?
O1A Yb2 Yb3 159.65(8) . . ?
O1A Yb2 Yb1 36.53(8) . . ?
O1A Yb2 O4A 132.22(11) . 4_565 ?
O1A Yb2 O4C 79.09(11) . 4_565 ?
O1A Yb2 O5A 120.48(11) . 3_766 ?
O4A Yb2 Yb5 132.50(8) 4_565 3_766 ?
O4A Yb2 Yb4 36.38(8) 4_565 4_565 ?
O4A Yb2 Yb3 103.97(8) 4_565 4_565 ?
O4A Yb2 Yb3 27.62(8) 4_565 . ?
O4A Yb2 Yb1 164.21(8) 4_565 . ?
O4A Yb2 O4C 72.97(11) 4_565 4_565 ?
O4A Yb2 O5A 96.84(11) 4_565 3_766 ?
O4C Yb2 Yb5 141.88(8) 4_565 3_766 ?
O4C Yb2 Yb4 37.16(8) 4_565 4_565 ?
O4C Yb2 Yb3 39.24(8) 4_565 4_565 ?
O4C Yb2 Yb3 87.23(8) 4_565 . ?
O4C Yb2 Yb1 91.98(8) 4_565 . ?
O1B Yb2 Yb5 37.80(7) . 3_766 ?
O1B Yb2 Yb4 139.42(8) . 4_565 ?
O1B Yb2 Yb3 88.49(7) . 4_565 ?
O1B Yb2 Yb3 126.97(8) . . ?
O1B Yb2 Yb1 35.29(8) . . ?
O1B Yb2 O1A 71.79(11) . . ?
O1B Yb2 O4A 152.89(11) . 4_565 ?
O1B Yb2 O4C 105.49(10) . 4_565 ?
O1B Yb2 O5A 74.53(11) . 3_766 ?
O5A Yb2 Yb5 37.58(8) 3_766 3_766 ?
O5A Yb2 Yb4 132.26(8) 3_766 4_565 ?
O5A Yb2 Yb3 76.19(8) 3_766 . ?
O5A Yb2 Yb3 158.74(8) 3_766 4_565 ?
O5A Yb2 Yb1 98.95(8) 3_766 . ?
O5A Yb2 O4C 158.00(11) 3_766 4_565 ?
O210 Yb2 Yb5 97.83(9) 2_745 3_766 ?
O210 Yb2 Yb4 95.97(9) 2_745 4_565 ?
O210 Yb2 Yb3 97.72(8) 2_745 4_565 ?
O210 Yb2 Yb3 96.30(9) 2_745 . ?
O210 Yb2 Yb1 101.32(9) 2_745 . ?
O210 Yb2 O1A 76.62(12) 2_745 . ?
O210 Yb2 O4A 81.68(12) 2_745 4_565 ?
O210 Yb2 O4C 115.81(11) 2_745 4_565 ?
O210 Yb2 O1B 120.97(12) 2_745 . ?
O210 Yb2 O5A 80.82(11) 2_745 3_766 ?
Yb3 O3 Yb1 114.17(14) . 4_566 ?
C109 O109 Yb5 133.8(3) . 4_675 ?
C109 O110 Yb3 146.2(3) . 2_755 ?
C202 O201 Yb3 128.9(3) . . ?
C102 O101 Yb1 143.2(3) . . ?
C102 O102 Yb4 130.4(3) . 4_665 ?
C202 O202 Yb2 142.4(3) . . ?
C302 O302 Yb3 160.5(3) . . ?
Yb5 O5C Yb4 106.67(12) . 2_656 ?
Yb5 O5C Yb3 122.51(13) . 3_666 ?
Yb4 O5C Yb3 106.48(12) 2_656 3_666 ?
Yb5 O4B Yb1 101.66(13) 3_666 4_466 ?
Yb4 O4B Yb5 155.52(19) . 3_666 ?
Yb4 O4B Yb1 101.89(14) . 4_466 ?
Yb1 O1A Yb3 103.70(12) . 4_565 ?
Yb2 O1A Yb3 101.60(12) . 4_565 ?
Yb2 O1A Yb1 107.90(12) . . ?
C309 O309 Yb1 135.4(3) . 2_755 ?
Yb5 O5B Yb4 105.52(12) . 2_656 ?
Yb5 O5B Yb1 110.42(13) . 3_766 ?
Yb4 O5B Yb1 104.79(12) 2_656 3_766 ?
Yb4 O4A Yb3 107.24(12) . 4_566 ?
Yb4 O4A Yb2 106.89(13) . 4_566 ?
Yb2 O4A Yb3 125.55(13) 4_566 4_566 ?
Yb4 O4C Yb3 126.09(14) . . ?
Yb4 O4C Yb2 105.03(12) . 4_566 ?
Yb3 O4C Yb2 101.45(12) . 4_566 ?
Yb5 O1B Yb1 113.94(13) 3_766 . ?
Yb5 O1B Yb2 103.88(12) 3_766 . ?
Yb2 O1B Yb1 109.68(12) . . ?
C309 O310 Yb5 136.9(3) . . ?
C302 O301 Yb4 124.1(3) . . ?
Yb5 O5A Yb1 105.21(12) . 2_755 ?
Yb5 O5A Yb2 103.54(12) . 3_766 ?
Yb2 O5A Yb1 128.44(14) 3_766 2_755 ?
O109 C109 C106 116.3(4) . . ?
O110 C109 O109 124.1(4) . . ?
O110 C109 C106 119.6(4) . . ?
C104 C105 H105 119.7 . . ?
C104 C105 C106 120.5(4) . . ?
C106 C105 H105 119.7 . . ?
C209 O210 Yb2 137.9(3) . 2_755 ?
C105 C104 H104 120.1 . . ?
C105 C104 C103 119.8(4) . . ?
C103 C104 H104 120.1 . . ?
C304 C303 C302 120.9(4) . . ?
C304 C303 C308 118.7(4) . . ?
C308 C303 C302 120.3(4) . . ?
O101 C102 O102 123.8(4) . . ?
O101 C102 C103 118.5(4) . . ?
O102 C102 C103 117.6(4) . . ?
C205 C204 H204 120.3 . . ?
C205 C204 C203 119.5(4) . . ?
C203 C204 H204 120.3 . . ?
C105 C106 C109 119.3(4) . . ?
C105 C106 C107 119.7(4) . . ?
C107 C106 C109 121.0(4) . . ?
C307 C306 C305 119.2(4) . . ?
C307 C306 C309 121.9(4) . . ?
C305 C306 C309 118.8(4) . . ?
C106 C107 H107 120.0 . . ?
C106 C107 C108 120.1(4) . . ?
C108 C107 H107 120.0 . . ?
C107 C108 H108 119.9 . . ?
C107 C108 C103 120.2(4) . . ?
C103 C108 H108 119.9 . . ?
C306 C307 H307 119.7 . . ?
C308 C307 C306 120.6(4) . . ?
C308 C307 H307 119.7 . . ?
C104 C103 C102 119.4(4) . . ?
C108 C103 C104 119.6(4) . . ?
C108 C103 C102 120.9(4) . . ?
C303 C304 H304 119.4 . . ?
C305 C304 C303 121.1(5) . . ?
C305 C304 H304 119.4 . . ?
O302 C302 Yb4 86.8(3) . . ?
O302 C302 O301 123.3(4) . . ?
O302 C302 C303 118.9(4) . . ?
O301 C302 Yb4 36.7(2) . . ?
O301 C302 C303 117.8(4) . . ?
C303 C302 Yb4 154.0(3) . . ?
O209 C209 O210 125.4(4) . . ?
O209 C209 C206 119.4(4) . . ?
O210 C209 C206 115.2(4) . . ?
C208 C207 H207 119.8 . . ?
C208 C207 C206 120.4(4) . . ?
C206 C207 H207 119.8 . . ?
C306 C305 H305 120.0 . . ?
C304 C305 C306 120.1(4) . . ?
C304 C305 H305 120.0 . . ?
C303 C308 H308 119.9 . . ?
C307 C308 C303 120.2(4) . . ?
C307 C308 H308 119.9 . . ?
C207 C208 H208 120.0 . . ?
C207 C208 C203 119.9(4) . . ?
C203 C208 H208 120.0 . . ?
O201 C202 C203 119.2(4) . . ?
O202 C202 O201 124.0(5) . . ?
O202 C202 C203 116.8(4) . . ?
C204 C205 H205 119.8 . . ?
C204 C205 C206 120.3(4) . . ?
C206 C205 H205 119.8 . . ?
C207 C206 C209 120.3(4) . . ?
C205 C206 C209 120.3(4) . . ?
C205 C206 C207 119.3(4) . . ?
C204 C203 C202 119.4(4) . . ?
C208 C203 C204 120.5(4) . . ?
C208 C203 C202 120.0(4) . . ?
O309 C309 O310 124.7(4) . . ?
O309 C309 C306 119.7(4) . . ?
O310 C309 C306 115.6(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.775
_oxdiff_exptl_absorpt_empirical_full_min 0.621
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rw37
_database_code_depnum_ccdc_archive 'CCDC 2280622'
loop_
_audit_author_name
_audit_author_address
'Guy Clarkson'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2023-07-10 deposited with the CCDC.	2023-09-14 downloaded from the CCDC.
;
_audit_creation_date             2021-05-05
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H12 O9 Yb'
_chemical_formula_sum            'C12 H12 O9 Yb'
_chemical_formula_weight         473.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 O2 Yb'
_chemical_oxdiff_usercomment     
'C20 H20 N2 O2 Yb  colourless bl;ock 0.04 0.1 0.14    Walton'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7973(3)
_cell_length_b                   9.4775(4)
_cell_length_c                   10.6851(4)
_cell_angle_alpha                68.823(4)
_cell_angle_beta                 70.748(3)
_cell_angle_gamma                74.995(3)
_cell_volume                     686.30(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21841
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.0850
_cell_measurement_theta_min      2.8060
_shelx_estimated_absorpt_T_max   0.771
_shelx_estimated_absorpt_T_min   0.447
_exptl_absorpt_coefficient_mu    6.859
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.107a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30267
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.980
_diffrn_reflns_theta_min         2.334
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00   2.35   0.65    1.81    --    9.17 -99.00-150.00   39
  2  ω     31.00  76.50   0.65    1.81    --    9.17-161.00-162.00   70
  3  ω      2.00  81.30   0.65    1.81    --    9.17  37.00-150.00  122
  4  ω     11.00  52.60   0.65    1.81    --    9.17-122.00  21.65   64
  5  ω    -63.00  29.30   0.65    1.81    --    9.17 -77.00  90.00  142
  6  ω      2.00  81.30   0.65    1.81    --    9.17  37.00  90.00  122
  7  ω    -31.00  21.00   0.65    1.81    --   -8.70  80.00 -68.60   80
  8  ω    -16.00  64.60   0.65    1.81    --   -8.70  19.00-180.00  124
  9  ω    -21.00  61.55   0.65    1.81    --   -8.70  57.00 -90.00  127
 10  ω    -29.00  62.00   0.65    1.81    --   -8.70  77.00  60.00  140
 11  ω    -41.00  -4.60   0.65    1.81    --   -8.70 101.00 115.00   56
 12  ω    -42.00 -14.70   0.65    1.81    --   -8.70 103.00 163.99   42
 13  ω    -42.00 -14.70   0.65    1.81    --   -8.70 103.00  77.57   42
 14  ω    -41.00  -4.60   0.65    1.81    --   -8.70 101.00   7.11   56
 15  ω    -42.00 -14.70   0.65    1.81    --   -8.70 103.00 -33.13   42
 16  ω    -42.00 -14.70   0.65    1.81    --   -8.70 103.00-123.85   42
 17  ω    -42.00  -7.55   0.65    1.81    --   -8.70 102.00-146.05   53
 18  ω    -80.00  11.00   0.65    1.81    --   -8.70 -77.00 150.00  140
 19  ω    -23.00  22.50   0.65    1.81    --   -8.70 -99.00  30.00   70
 20  ω    -23.00  22.50   0.65    1.81    --   -8.70 -99.00 -30.00   70
 21  ω    -23.00  22.50   0.65    1.81    --   -8.70 -99.00 -90.00   70
 22  ω    -23.00  22.50   0.65    1.81    --   -8.70 -99.00-120.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0301435000
_diffrn_orient_matrix_UB_12      0.0339135000
_diffrn_orient_matrix_UB_13      -0.0616962000
_diffrn_orient_matrix_UB_21      0.0879050000
_diffrn_orient_matrix_UB_22      -0.0261377000
_diffrn_orient_matrix_UB_23      -0.0389959000
_diffrn_orient_matrix_UB_31      -0.0298110000
_diffrn_orient_matrix_UB_32      -0.0691023000
_diffrn_orient_matrix_UB_33      0.0107262000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4352
_reflns_number_total             4604
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.107a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.107a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.107a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.666
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0210
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0261P)²+0.0769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0477
_refine_special_details          ?
_olex2_refinement_description    
;
The phenylene ring of terephthalic acid O1 to O15 was modelled as disordered by a small rotation
around its long axis. The occupancy of the two components was linked to a free variable which 
refined to 50:50.  The hydrogens were located in a difference map on the bound waters and refined 
with restraints. 

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Sof(C5A)=Sof(H5A)=Sof(C4A)=Sof(H4A)=Sof(C8A)=Sof(H8A)=Sof(C7A)=Sof(H7A)=1-
 FVAR(1)
 Sof(C5)=Sof(H5)=Sof(C4)=Sof(H4)=Sof(C8)=Sof(H8)=Sof(C7)=Sof(H7)=FVAR(1)
3.a Free rotating group:
 O16(H16A,H16B)
3.b Rotating group:
 O17(H17A,H17B), O18(H18A,H18B)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C8(H8), C7(H7), C5A(H5A), C4A(H4A), C8A(H8A), C7A(H7A),
 C15(H15), C14(H14)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.26642(2) 0.79452(2) 0.50668(2) 0.00825(4) Uani 1 1 d . . . . .
O16 O 0.3004(2) 1.05160(19) 0.43080(19) 0.0155(3) Uani 1 1 d G . . . .
H16A H 0.399000 1.094110 0.398165 0.023 Uiso 1 1 d G U . . .
H16B H 0.210741 1.128120 0.422030 0.023 Uiso 1 1 d G U . . .
O9 O 1.0437(2) 0.88631(19) -0.33406(17) 0.0143(3) Uani 1 1 d . . . . .
O11 O 0.4131(2) 0.79204(18) 0.67765(16) 0.0113(3) Uani 1 1 d . . . . .
O12 O 0.3243(2) 0.58102(18) 0.69678(17) 0.0117(3) Uani 1 1 d . . . . .
O17 O -0.0006(2) 0.66993(19) 0.57350(18) 0.0138(3) Uani 1 1 d . . . . .
H17A H -0.019611 0.664559 0.499427 0.021 Uiso 1 1 d R U . . .
H17B H 0.023487 0.574711 0.622377 0.021 Uiso 1 1 d R U . . .
O1 O 0.5626(2) 0.7894(2) 0.38966(18) 0.0152(3) Uani 1 1 d . . . . .
O2 O 0.8344(2) 0.64116(19) 0.39555(17) 0.0134(3) Uani 1 1 d . . . . .
O10 O 0.8572(3) 1.10535(19) -0.32659(18) 0.0146(3) Uani 1 1 d . . . . .
O18 O 0.3442(2) 0.58975(18) 0.41363(17) 0.0131(3) Uani 1 1 d . . . . .
H18A H 0.313330 0.506871 0.479871 0.020 Uiso 1 1 d R U . . .
H18B H 0.463463 0.569078 0.383813 0.020 Uiso 1 1 d R U . . .
C12 C 0.3940(3) 0.6539(3) 0.7429(2) 0.0106(4) Uani 1 1 d . . . . .
C9 C 0.9359(3) 0.9743(2) -0.2690(2) 0.0088(4) Uani 1 1 d . . . . .
C2 C 0.7259(3) 0.7426(2) 0.3318(2) 0.0097(4) Uani 1 1 d . . . . .
C13 C 0.4517(3) 0.5740(2) 0.8747(2) 0.0103(4) Uani 1 1 d . . . . .
C6 C 0.8897(3) 0.9199(2) -0.1126(2) 0.0096(4) Uani 1 1 d . . . . .
C3 C 0.7911(3) 0.8093(2) 0.1767(2) 0.0101(4) Uani 1 1 d . . . . .
C5 C 0.9659(9) 0.7691(8) -0.0473(6) 0.0124(12) Uani 0.503(12) 1 d . . P A 1
H5 H 1.046692 0.705888 -0.101240 0.015 Uiso 0.503(12) 1 calc R U P A 1
C4 C 0.9206(9) 0.7149(8) 0.0969(6) 0.0120(12) Uani 0.503(12) 1 d . . P A 1
H4 H 0.975020 0.615665 0.142666 0.014 Uiso 0.503(12) 1 calc R U P A 1
C8 C 0.7300(10) 0.9574(6) 0.1083(5) 0.0120(12) Uani 0.503(12) 1 d . . P A 1
H8 H 0.650957 1.022832 0.160722 0.014 Uiso 0.503(12) 1 calc R U P A 1
C7 C 0.7813(9) 1.0149(7) -0.0372(5) 0.0115(12) Uani 0.503(12) 1 d . . P A 1
H7 H 0.740863 1.118960 -0.082754 0.014 Uiso 0.503(12) 1 calc R U P A 1
C5A C 1.0079(9) 0.8147(9) -0.0402(6) 0.0157(13) Uani 0.497(12) 1 d . . P A 2
H5A H 1.126733 0.777793 -0.089639 0.019 Uiso 0.497(12) 1 calc R U P A 2
C4A C 0.9568(9) 0.7606(9) 0.1049(6) 0.0133(13) Uani 0.497(12) 1 d . . P A 2
H4A H 1.041370 0.688272 0.152847 0.016 Uiso 0.497(12) 1 calc R U P A 2
C8A C 0.6611(9) 0.9209(7) 0.1063(5) 0.0127(14) Uani 0.497(12) 1 d . . P A 2
H8A H 0.542278 0.955242 0.157644 0.015 Uiso 0.497(12) 1 calc R U P A 2
C7A C 0.7130(10) 0.9769(6) -0.0373(5) 0.0118(14) Uani 0.497(12) 1 d . . P A 2
H7A H 0.631216 1.052997 -0.085571 0.014 Uiso 0.497(12) 1 calc R U P A 2
C15 C 0.4627(4) 0.3529(3) 1.0767(3) 0.0210(5) Uani 1 1 d . . . . .
H15 H 0.437163 0.252149 1.128858 0.025 Uiso 1 1 calc R U . . .
C14 C 0.4141(5) 0.4267(3) 0.9521(3) 0.0253(6) Uani 1 1 d . . . . .
H14 H 0.354941 0.376282 0.919460 0.030 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O16 2.3302(16) . ?
Yb1 O9 2.2376(16) 1_456 ?
Yb1 O11 2.4449(16) . ?
Yb1 O12 2.3635(16) . ?
Yb1 O17 2.4335(17) . ?
Yb1 O1 2.2319(17) . ?
Yb1 O10 2.2275(17) 2_675 ?
Yb1 O18 2.3473(16) . ?
Yb1 C12 2.771(2) . ?
O9 C9 1.247(3) . ?
O11 C12 1.263(3) . ?
O12 C12 1.278(3) . ?
O1 C2 1.260(3) . ?
O2 C2 1.261(3) . ?
O10 C9 1.265(3) . ?
C12 C13 1.493(3) . ?
C9 C6 1.505(3) . ?
C2 C3 1.503(3) . ?
C13 C15 1.387(3) 2_667 ?
C13 C14 1.392(3) . ?
C6 C5 1.413(6) . ?
C6 C7 1.361(6) . ?
C6 C5A 1.371(6) . ?
C6 C7A 1.427(6) . ?
C3 C4 1.436(6) . ?
C3 C8 1.369(5) . ?
C3 C4A 1.328(6) . ?
C3 C8A 1.444(5) . ?
C5 C4 1.388(8) . ?
C8 C7 1.402(7) . ?
C5A C4A 1.397(8) . ?
C8A C7A 1.383(7) . ?
C15 C14 1.389(3) . ?

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
_geom_angle_publ_flag
O16 Yb1 O11 80.37(6) . . ?
O16 Yb1 O12 134.71(6) . . ?
O16 Yb1 O17 132.20(6) . . ?
O16 Yb1 O18 138.05(6) . . ?
O16 Yb1 C12 107.37(7) . . ?
O9 Yb1 O16 77.83(6) 1_456 . ?
O9 Yb1 O11 73.81(6) 1_456 . ?
O9 Yb1 O12 85.57(6) 1_456 . ?
O9 Yb1 O17 70.84(6) 1_456 . ?
O9 Yb1 O18 139.93(6) 1_456 . ?
O9 Yb1 C12 77.72(6) 1_456 . ?
O11 Yb1 C12 27.12(6) . . ?
O12 Yb1 O11 54.48(5) . . ?
O12 Yb1 O17 78.20(6) . . ?
O12 Yb1 C12 27.37(6) . . ?
O17 Yb1 O11 122.03(5) . . ?
O17 Yb1 C12 100.25(6) . . ?
O1 Yb1 O16 77.23(6) . . ?
O1 Yb1 O9 144.18(6) . 1_456 ?
O1 Yb1 O11 77.00(6) . . ?
O1 Yb1 O12 94.09(6) . . ?
O1 Yb1 O17 144.13(6) . . ?
O1 Yb1 O18 73.87(6) . . ?
O1 Yb1 C12 85.68(6) . . ?
O10 Yb1 O16 76.72(6) 2_675 . ?
O10 Yb1 O9 100.16(6) 2_675 1_456 ?
O10 Yb1 O11 157.07(6) 2_675 . ?
O10 Yb1 O12 148.25(6) 2_675 . ?
O10 Yb1 O17 74.44(6) 2_675 . ?
O10 Yb1 O1 98.66(6) 2_675 . ?
O10 Yb1 O18 78.30(6) 2_675 . ?
O10 Yb1 C12 174.68(6) 2_675 . ?
O18 Yb1 O11 120.79(6) . . ?
O18 Yb1 O12 77.54(6) . . ?
O18 Yb1 O17 70.26(6) . . ?
O18 Yb1 C12 100.11(6) . . ?
C9 O9 Yb1 162.74(15) . 1_654 ?
C12 O11 Yb1 90.96(13) . . ?
C12 O12 Yb1 94.35(13) . . ?
C2 O1 Yb1 161.70(16) . . ?
C9 O10 Yb1 135.32(15) . 2_675 ?
O11 C12 Yb1 61.92(12) . . ?
O11 C12 O12 120.1(2) . . ?
O11 C12 C13 120.6(2) . . ?
O12 C12 Yb1 58.27(11) . . ?
O12 C12 C13 119.23(19) . . ?
C13 C12 Yb1 176.39(16) . . ?
O9 C9 O10 123.8(2) . . ?
O9 C9 C6 118.6(2) . . ?
O10 C9 C6 117.6(2) . . ?
O1 C2 O2 124.0(2) . . ?
O1 C2 C3 117.3(2) . . ?
O2 C2 C3 118.8(2) . . ?
C15 C13 C12 120.6(2) 2_667 . ?
C15 C13 C14 119.5(2) 2_667 . ?
C14 C13 C12 119.9(2) . . ?
C5 C6 C9 117.9(3) . . ?
C7 C6 C9 120.8(3) . . ?
C7 C6 C5 121.4(3) . . ?
C5A C6 C9 122.7(3) . . ?
C5A C6 C7A 119.0(3) . . ?
C7A C6 C9 118.3(3) . . ?
C4 C3 C2 119.3(3) . . ?
C8 C3 C2 122.1(3) . . ?
C8 C3 C4 118.7(3) . . ?
C4A C3 C2 121.9(3) . . ?
C4A C3 C8A 120.7(3) . . ?
C8A C3 C2 117.3(3) . . ?
C4 C5 C6 118.8(5) . . ?
C5 C4 C3 119.8(5) . . ?
C3 C8 C7 121.5(4) . . ?
C6 C7 C8 119.3(4) . . ?
C6 C5A C4A 121.2(5) . . ?
C3 C4A C5A 120.7(5) . . ?
C7A C8A C3 118.7(4) . . ?
C8A C7A C6 119.7(4) . . ?
C13 C15 C14 120.1(2) 2_667 . ?
C15 C14 C13 120.3(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O16 H16A O11 0.87 1.84 2.701(2) 172.4 2_676 yes
O16 H16B O17 0.87 2.18 3.037(2) 169.8 2_576 yes
O17 H17A O2 0.87 1.93 2.741(2) 154.4 1_455 yes
O17 H17B O2 0.87 2.10 2.843(2) 142.4 2_666 yes
O18 H18A O2 0.87 1.88 2.714(2) 159.0 2_666 yes
O18 H18B O12 0.87 2.06 2.810(2) 144.1 2_666 yes

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.528
_oxdiff_exptl_absorpt_empirical_full_min 0.808
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_twc2
_database_code_depnum_ccdc_archive 'CCDC 2280621'
loop_
_audit_author_name
_audit_author_address
'Guy Clarkson'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2023-07-10 deposited with the CCDC.	2023-09-14 downloaded from the CCDC.
;
_audit_creation_date             2021-11-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H36 O30 Yb4'
_chemical_formula_sum            'C48 H36 O30 Yb4'
_chemical_formula_weight         1784.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 O4 Yb'
_chemical_oxdiff_usercomment     
'C20 H20 O4 Yb   colourless block   0.002 0.01 0.06     Walton'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   9.59605(10)
_cell_length_b                   26.1011(3)
_cell_length_c                   37.7873(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9464.49(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    46236
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.7850
_cell_measurement_theta_min      4.6680
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.466
_exptl_absorpt_coefficient_mu    15.000
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             6752
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.002
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            91168
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.858
_diffrn_reflns_theta_min         3.387
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
'List of Runs (angles in degrees, time in seconds): # Type Start End Width tₑₓₚ ω θ κ φ Frames -------------------------------------------------------------------------- 1 ω -24.00 67.00 0.50 4.00 -- 48.05 -67.00 -28.00 182 2 ω -81.00 -19.00 0.50 16.00 -- -91.75 104.00-168.00 124 3 ω -67.00 -19.00 0.50 16.00 -- -91.75 58.00 -41.00 96 4 ω 42.00 82.00 0.50 16.00 -- 113.25 -67.00 -28.00 80 5 ω 98.00 178.00 0.50 16.00 -- 113.25 58.00 -41.00 160 6 ω 42.00 107.00 0.50 16.00 -- 113.25-104.00 91.00 130 7 ω -23.00 27.00 0.50 4.00 -- -48.05 19.00 90.00 100 8 ω -121.00 -73.00 0.50 4.00 -- -48.05-125.00-120.00 96 9 ω -23.00 27.00 0.50 4.00 -- -48.05 19.00-150.00 100 10 ω -121.00 -73.00 0.50 4.00 -- -48.05-125.00 120.00 96 11 ω -121.00 -73.00 0.50 4.00 -- -48.05-125.00 -60.00 96 12 ω 42.00 106.00 0.50 16.00 -- 113.25 -94.00 120.00 128 13 ω 101.00 178.00 0.50 16.00 -- 113.25 30.00 -90.00 154 14 ω 42.00 72.00 0.50 16.00 -- 113.25 -61.00 90.00 60 15 ω 100.00 178.00 0.50 16.00 -- 113.25 15.00-180.00 156 16 ω 42.00 111.00 0.50 16.00 -- 113.25-125.00 60.00 138 17 ω 91.00 178.00 0.50 16.00 -- 113.25 77.00 30.00 174 18 ω 42.00 111.00 0.50 16.00 -- 113.25-125.00 -30.00 138 19 ω 42.00 72.00 0.50 16.00 -- 113.25 -61.00-120.00 60 20 ω 42.00 106.00 0.50 16.00 -- 113.25 -94.00 0.00 128 21 ω 42.00 72.00 0.50 16.00 -- 113.25 -61.00 -60.00 60 22 ω 42.00 72.00 0.50 16.00 -- 113.25 -61.00-180.00 60 23 ω 101.00 178.00 0.50 16.00 -- 113.25 30.00-120.00 154 24 ω 42.00 72.00 0.50 16.00 -- 113.25 -61.00 120.00 60 25 ω -121.00 -66.00 0.50 4.00 -- -48.05 -67.00 -28.00 110 26 ω 29.00 121.00 0.50 4.00 -- 48.05 67.00 105.00 184'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0964459000
_diffrn_orient_matrix_UB_12      -0.0157213000
_diffrn_orient_matrix_UB_13      0.0306828000
_diffrn_orient_matrix_UB_21      -0.0752934000
_diffrn_orient_matrix_UB_22      -0.0381532000
_diffrn_orient_matrix_UB_23      -0.0245784000
_diffrn_orient_matrix_UB_31      0.1038729000
_diffrn_orient_matrix_UB_32      -0.0421764000
_diffrn_orient_matrix_UB_33      0.0105552000
_diffrn_oxdiff_digest_frames     
;
01600548f3deb2807a3a90a189243eab020002657d5
;
_diffrn_oxdiff_digest_hkl        
;
01daf59caa97d626bb9b7bb83678ba8084eb83
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9349
_reflns_number_total             10210
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.08
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.854
_refine_diff_density_min         -1.323
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         10210
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²+38.8240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0860
_refine_special_details          ?
_olex2_refinement_description    
;
The hydrogens were located on the coordinated waters and refined with restraints

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H,H,H,H,H,H,H,H,H,H,H) groups
2. Restrained distances
 O10-H10A = O10-H10B = O30-H30A = O30-H30B = O40-H40A = O40-H40B = O41-H41A =
 O41-H41B
 0.85 with sigma of 0.015
 O20-H20A = O20-H20B
 0.85 with sigma of 0.01
 O402_$1-H20A
 2.2 with sigma of 0.02
 O20-H20A = O20-H20B = O31-H31A = O31-H31B
 0.85 with sigma of 0.004
 H20B-O302_$5
 2.4 with sigma of 0.01
 H20A-H20B = H31A-H31B
 1.38 with sigma of 0.04
3.a Aromatic/amide H refined with riding coordinates:
 C104(H104), C105(H105), C107(H107), C108(H108), C204(H204), C205(H205),
 C207(H207), C208(H208), C304(H304), C305(H305), C307(H307), C308(H308),
 C404(H404), C405(H405), C407(H407), C408(H408), C504(H504), C505(H505),
 C507(H507), C508(H508), C604(H604), C605(H605), C607(H607), C608(H608)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.28517(2) 0.64672(2) 0.50188(2) 0.00667(6) Uani 1 1 d . . . . .
Yb2 Yb 0.77948(2) 0.60603(2) 0.50231(2) 0.00676(6) Uani 1 1 d . . . . .
Yb3 Yb 0.04459(2) 0.76202(2) 0.75634(2) 0.00879(7) Uani 1 1 d . . . . .
Yb4 Yb 0.58753(2) 0.50876(2) 0.24603(2) 0.00886(7) Uani 1 1 d . . . . .
O10 O 0.2846(4) 0.73385(12) 0.50047(9) 0.0177(8) Uani 1 1 d D . . . .
O20 O 0.7840(4) 0.51710(12) 0.50594(9) 0.0159(7) Uani 1 1 d D . . . .
O30 O 0.1767(3) 0.69633(12) 0.72802(8) 0.0111(6) Uani 1 1 d D . . . .
O31 O -0.0872(4) 0.83335(15) 0.72973(10) 0.0272(8) Uani 1 1 d D . . . .
O40 O 0.7157(3) 0.57593(13) 0.27141(8) 0.0144(6) Uani 1 1 d D . . . .
O41 O 0.6445(3) 0.42567(13) 0.22704(8) 0.0155(6) Uani 1 1 d D . . . .
O101 O 0.4493(3) 0.67516(11) 0.45842(8) 0.0101(6) Uani 1 1 d . . . . .
C102 C 0.5774(4) 0.67866(15) 0.45262(10) 0.0086(8) Uani 1 1 d . . . . .
O102 O 0.6715(3) 0.67469(11) 0.47635(7) 0.0105(6) Uani 1 1 d . . . . .
C103 C 0.6257(4) 0.68855(15) 0.41502(10) 0.0082(7) Uani 1 1 d . . . . .
C104 C 0.5370(4) 0.67944(15) 0.38658(11) 0.0083(7) Uani 1 1 d . . . . .
H104 H 0.443285 0.669499 0.390910 0.010 Uiso 1 1 calc R . . . .
C105 C 0.5834(4) 0.68469(16) 0.35195(11) 0.0106(8) Uani 1 1 d . . . . .
H105 H 0.522349 0.677634 0.332776 0.013 Uiso 1 1 calc R . . . .
C106 C 0.7206(4) 0.70041(15) 0.34539(10) 0.0083(8) Uani 1 1 d . . . . .
C107 C 0.8092(4) 0.71074(16) 0.37385(11) 0.0097(8) Uani 1 1 d . . . . .
H107 H 0.901616 0.722154 0.369550 0.012 Uiso 1 1 calc R . . . .
C108 C 0.7628(4) 0.70440(16) 0.40846(11) 0.0091(8) Uani 1 1 d . . . . .
H108 H 0.824132 0.710841 0.427683 0.011 Uiso 1 1 calc R . . . .
C109 C 0.7705(4) 0.70735(15) 0.30773(11) 0.0083(8) Uani 1 1 d . . . . .
O109 O 0.8948(3) 0.72013(12) 0.30234(8) 0.0117(6) Uani 1 1 d . . . . .
O110 O 0.6840(3) 0.69960(11) 0.28306(7) 0.0116(6) Uani 1 1 d . . . . .
O201 O 0.4410(3) 0.64953(12) 0.54381(8) 0.0127(6) Uani 1 1 d . . . . .
C202 C 0.5346(4) 0.62793(15) 0.56107(11) 0.0085(8) Uani 1 1 d . . . . .
O202 O 0.6375(3) 0.60512(11) 0.54759(7) 0.0119(6) Uani 1 1 d . . . . .
C203 C 0.5263(4) 0.62931(15) 0.60061(10) 0.0083(7) Uani 1 1 d . . . . .
C204 C 0.4334(4) 0.66294(16) 0.61670(11) 0.0106(8) Uani 1 1 d . . . . .
H204 H 0.371916 0.683068 0.602742 0.013 Uiso 1 1 calc R . . . .
C205 C 0.4314(4) 0.66684(16) 0.65345(11) 0.0106(8) Uani 1 1 d . . . . .
H205 H 0.369904 0.690265 0.664687 0.013 Uiso 1 1 calc R . . . .
C206 C 0.5198(4) 0.63634(16) 0.67369(10) 0.0097(7) Uani 1 1 d . . . . .
C207 C 0.6099(4) 0.60118(16) 0.65742(11) 0.0116(8) Uani 1 1 d . . . . .
H207 H 0.667906 0.579672 0.671351 0.014 Uiso 1 1 calc R . . . .
C208 C 0.6134(4) 0.59810(16) 0.62073(11) 0.0112(8) Uani 1 1 d . . . . .
H208 H 0.674998 0.574789 0.609405 0.013 Uiso 1 1 calc R . . . .
C209 C 0.5233(4) 0.64393(16) 0.71284(11) 0.0101(8) Uani 1 1 d . . . . .
O209 O 0.5920(3) 0.61346(12) 0.73206(8) 0.0132(6) Uani 1 1 d . . . . .
O210 O 0.4566(3) 0.68149(12) 0.72573(8) 0.0120(6) Uani 1 1 d . . . . .
O301 O 0.6127(3) 0.57217(12) 0.46517(8) 0.0114(6) Uani 1 1 d . . . . .
C302 C 0.4848(4) 0.56775(15) 0.45760(10) 0.0084(7) Uani 1 1 d . . . . .
O302 O 0.3856(3) 0.57531(11) 0.47885(7) 0.0105(6) Uani 1 1 d D . . . .
C303 C 0.4502(4) 0.55434(15) 0.41949(10) 0.0088(8) Uani 1 1 d . . . . .
C304 C 0.5509(4) 0.55939(16) 0.39322(11) 0.0112(8) Uani 1 1 d . . . . .
H304 H 0.643846 0.567957 0.399525 0.013 Uiso 1 1 calc R . . . .
C305 C 0.5168(4) 0.55203(17) 0.35793(11) 0.0119(8) Uani 1 1 d . . . . .
H305 H 0.585823 0.556353 0.340163 0.014 Uiso 1 1 calc R . . . .
C306 C 0.3809(4) 0.53826(15) 0.34840(10) 0.0088(7) Uani 1 1 d . . . . .
C307 C 0.2810(4) 0.53246(16) 0.37476(11) 0.0111(8) Uani 1 1 d . . . . .
H307 H 0.188772 0.522784 0.368514 0.013 Uiso 1 1 calc R . . . .
C308 C 0.3141(4) 0.54058(16) 0.40999(11) 0.0097(8) Uani 1 1 d . . . . .
H308 H 0.244587 0.536833 0.427706 0.012 Uiso 1 1 calc R . . . .
C309 C 0.3445(4) 0.53011(15) 0.31002(11) 0.0096(8) Uani 1 1 d . . . . .
O309 O 0.2187(3) 0.52092(12) 0.30239(8) 0.0130(6) Uani 1 1 d . . . . .
O310 O 0.4390(3) 0.53314(13) 0.28750(8) 0.0171(7) Uani 1 1 d . . . . .
O401 O 0.9536(3) 0.57467(11) 0.53929(8) 0.0114(6) Uani 1 1 d . . . . .
C402 C 1.0793(4) 0.57232(15) 0.54851(10) 0.0080(7) Uani 1 1 d . . . . .
O402 O 1.1819(3) 0.57899(11) 0.52820(7) 0.0112(6) Uani 1 1 d D . . . .
C403 C 1.1083(4) 0.56029(15) 0.58679(11) 0.0092(8) Uani 1 1 d . . . . .
C404 C 0.9995(4) 0.55877(16) 0.61139(11) 0.0115(8) Uani 1 1 d . . . . .
H404 H 0.906462 0.564005 0.603620 0.014 Uiso 1 1 calc R . . . .
C405 C 1.0253(5) 0.54977(16) 0.64692(11) 0.0119(8) Uani 1 1 d . . . . .
H405 H 0.950457 0.548106 0.663336 0.014 Uiso 1 1 calc R . . . .
C406 C 1.1623(4) 0.54317(15) 0.65833(10) 0.0088(8) Uani 1 1 d . . . . .
C407 C 1.2721(4) 0.54570(17) 0.63413(11) 0.0116(8) Uani 1 1 d . . . . .
H407 H 1.365461 0.542087 0.642134 0.014 Uiso 1 1 calc R . . . .
C408 C 1.2454(4) 0.55349(16) 0.59834(11) 0.0112(8) Uani 1 1 d . . . . .
H408 H 1.319986 0.554181 0.581823 0.013 Uiso 1 1 calc R . . . .
C409 C 1.1949(5) 0.53042(16) 0.69622(10) 0.0099(8) Uani 1 1 d . . . . .
O409 O 1.0968(3) 0.51888(12) 0.71681(8) 0.0129(6) Uani 1 1 d . . . . .
O410 O 1.3213(3) 0.52904(13) 0.70572(8) 0.0153(6) Uani 1 1 d . . . . .
O501 O 0.1247(3) 0.64541(11) 0.46103(8) 0.0117(6) Uani 1 1 d . . . . .
C502 C 0.0309(4) 0.62167(15) 0.44468(11) 0.0092(8) Uani 1 1 d . . . . .
O502 O -0.0699(3) 0.59933(12) 0.45906(8) 0.0119(6) Uani 1 1 d . . . . .
C503 C 0.0393(4) 0.62057(15) 0.40540(10) 0.0079(7) Uani 1 1 d . . . . .
C504 C 0.1350(5) 0.65195(16) 0.38810(11) 0.0114(8) Uani 1 1 d . . . . .
H504 H 0.196396 0.673119 0.401336 0.014 Uiso 1 1 calc R . . . .
C505 C 0.1400(5) 0.65205(17) 0.35164(11) 0.0126(8) Uani 1 1 d . . . . .
H505 H 0.203599 0.673825 0.339611 0.015 Uiso 1 1 calc R . . . .
C506 C 0.0516(4) 0.62020(16) 0.33255(11) 0.0101(8) Uani 1 1 d . . . . .
C507 C -0.0435(4) 0.58764(15) 0.34993(11) 0.0103(8) Uani 1 1 d . . . . .
H507 H -0.102879 0.565654 0.336733 0.012 Uiso 1 1 calc R . . . .
C508 C -0.0491(4) 0.58821(16) 0.38643(11) 0.0097(8) Uani 1 1 d . . . . .
H508 H -0.112823 0.566638 0.398591 0.012 Uiso 1 1 calc R . . . .
C509 C 0.0568(5) 0.62066(16) 0.29309(11) 0.0121(8) Uani 1 1 d . . . . .
O509 O -0.0035(3) 0.58463(11) 0.27628(7) 0.0117(6) Uani 1 1 d . . . . .
O510 O 0.1214(4) 0.65629(13) 0.27790(8) 0.0177(7) Uani 1 1 d . . . . .
O601 O 0.1158(3) 0.67908(11) 0.54256(7) 0.0098(6) Uani 1 1 d . . . . .
C602 C -0.0128(4) 0.68187(14) 0.54848(10) 0.0085(8) Uani 1 1 d . . . . .
O602 O -0.1068(3) 0.67612(11) 0.52500(7) 0.0103(6) Uani 1 1 d . . . . .
C603 C -0.0593(4) 0.69385(15) 0.58574(10) 0.0088(8) Uani 1 1 d . . . . .
C604 C 0.0310(4) 0.68653(16) 0.61430(11) 0.0107(8) Uani 1 1 d . . . . .
H604 H 0.122260 0.673718 0.610241 0.013 Uiso 1 1 calc R . . . .
C605 C -0.0116(4) 0.69782(16) 0.64864(11) 0.0112(8) Uani 1 1 d . . . . .
H605 H 0.050596 0.693049 0.667924 0.013 Uiso 1 1 calc R . . . .
C606 C -0.1470(4) 0.71632(15) 0.65463(10) 0.0085(7) Uani 1 1 d . . . . .
C607 C -0.2382(4) 0.72236(16) 0.62637(11) 0.0097(8) Uani 1 1 d . . . . .
H607 H -0.330322 0.734250 0.630497 0.012 Uiso 1 1 calc R . . . .
C608 C -0.1951(4) 0.71105(16) 0.59194(10) 0.0091(8) Uani 1 1 d . . . . .
H608 H -0.258024 0.715042 0.572733 0.011 Uiso 1 1 calc R . . . .
C609 C -0.1908(5) 0.73151(15) 0.69147(11) 0.0093(8) Uani 1 1 d . . . . .
O609 O -0.3178(3) 0.74010(12) 0.69723(7) 0.0121(6) Uani 1 1 d . . . . .
O610 O -0.0984(4) 0.73566(15) 0.71450(8) 0.0209(7) Uani 1 1 d . . . . .
H20A H 0.771(6) 0.5005(10) 0.4869(6) 0.031 Uiso 1 1 d DR . . . .
H20B H 0.785(3) 0.4922(11) 0.5205(9) 0.031 Uiso 1 1 d DR . . . .
H40A H 0.681(7) 0.6056(12) 0.2696(18) 0.031 Uiso 1 1 d DR . . . .
H40B H 0.803(2) 0.574(3) 0.2759(17) 0.031 Uiso 1 1 d DR . . . .
H30A H 0.148(7) 0.6672(13) 0.7347(17) 0.031 Uiso 1 1 d DR . . . .
H30B H 0.2652(16) 0.696(3) 0.7282(17) 0.031 Uiso 1 1 d DR . . . .
H41A H 0.729(3) 0.417(2) 0.2303(17) 0.031 Uiso 1 1 d DR . . . .
H10A H 0.329(6) 0.755(2) 0.4882(15) 0.031 Uiso 1 1 d DR . . . .
H10B H 0.227(5) 0.754(2) 0.5105(16) 0.031 Uiso 1 1 d DR . . . .
H31A H -0.069(6) 0.8633(10) 0.7374(16) 0.031 Uiso 1 1 d DR . . . .
H31B H -0.1753(10) 0.830(2) 0.7289(18) 0.031 Uiso 1 1 d DR . . . .
H41B H 0.587(5) 0.4031(19) 0.2337(17) 0.031 Uiso 1 1 d DR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O10 2.275(3) . ?
Yb1 O101 2.394(3) . ?
Yb1 O201 2.180(3) . ?
Yb1 O302 2.272(3) . ?
Yb1 O402 2.258(3) 1_455 ?
Yb1 O501 2.180(3) . ?
Yb1 O601 2.391(3) . ?
Yb2 O20 2.326(3) . ?
Yb2 O102 2.291(3) . ?
Yb2 O202 2.188(3) . ?
Yb2 O301 2.305(3) . ?
Yb2 O401 2.327(3) . ?
Yb2 O502 2.189(3) 1_655 ?
Yb2 O602 2.296(3) 1_655 ?
Yb3 O30 2.386(3) . ?
Yb3 O31 2.465(4) . ?
Yb3 O109 2.303(3) 7_476 ?
Yb3 O110 2.238(3) 4_466 ?
Yb3 O210 2.364(3) 6_557 ?
Yb3 O510 2.399(3) 7_576 ?
Yb3 O609 2.269(3) 6_657 ?
Yb3 O610 2.204(3) . ?
Yb4 O40 2.347(3) . ?
Yb4 O41 2.349(3) . ?
Yb4 O309 2.244(3) 6_656 ?
Yb4 O310 2.212(3) . ?
Yb4 C409 3.189(4) 5_766 ?
Yb4 O409 2.207(3) 2_664 ?
Yb4 O410 2.250(3) 5_766 ?
Yb4 O509 2.323(3) 6_656 ?
O101 C102 1.252(5) . ?
C102 O102 1.277(5) . ?
C102 C103 1.517(5) . ?
C103 C104 1.391(6) . ?
C103 C108 1.401(6) . ?
C104 C105 1.389(6) . ?
C105 C106 1.401(6) . ?
C106 C107 1.397(6) . ?
C106 C109 1.513(5) . ?
C107 C108 1.391(6) . ?
C109 O109 1.255(5) . ?
C109 O110 1.264(5) . ?
O201 C202 1.245(5) . ?
C202 O202 1.260(5) . ?
C202 C203 1.496(5) . ?
C203 C204 1.391(6) . ?
C203 C208 1.393(6) . ?
C204 C205 1.393(6) . ?
C205 C206 1.392(6) . ?
C206 C207 1.403(6) . ?
C206 C209 1.493(5) . ?
C207 C208 1.389(6) . ?
C209 O209 1.263(5) . ?
C209 O210 1.268(5) . ?
O301 C302 1.266(5) . ?
C302 O302 1.261(5) . ?
C302 C303 1.519(5) . ?
C303 C304 1.392(6) . ?
C303 C308 1.401(6) . ?
C304 C305 1.387(6) . ?
C305 C306 1.400(6) . ?
C306 C307 1.391(6) . ?
C306 C309 1.507(5) . ?
C307 C308 1.385(6) . ?
C309 O309 1.264(5) . ?
C309 O310 1.247(5) . ?
O401 C402 1.257(5) . ?
C402 O402 1.260(5) . ?
C402 C403 1.506(5) . ?
C403 C404 1.398(6) . ?
C403 C408 1.397(6) . ?
C404 C405 1.385(6) . ?
C405 C406 1.394(6) . ?
C406 C407 1.397(6) . ?
C406 C409 1.503(5) . ?
C407 C408 1.391(6) . ?
C409 O409 1.258(5) . ?
C409 O410 1.265(5) . ?
O501 C502 1.256(5) . ?
C502 O502 1.253(5) . ?
C502 C503 1.487(5) . ?
C503 C504 1.393(6) . ?
C503 C508 1.395(6) . ?
C504 C505 1.379(6) . ?
C505 C506 1.389(6) . ?
C506 C507 1.410(6) . ?
C506 C509 1.492(6) . ?
C507 C508 1.380(6) . ?
C509 O509 1.274(5) . ?
C509 O510 1.257(5) . ?
O601 C602 1.256(5) . ?
C602 O602 1.274(5) . ?
C602 C603 1.510(5) . ?
C603 C604 1.397(6) . ?
C603 C608 1.398(6) . ?
C604 C605 1.392(6) . ?
C605 C606 1.404(6) . ?
C606 C607 1.390(6) . ?
C606 C609 1.507(5) . ?
C607 C608 1.397(6) . ?
C609 O609 1.258(5) . ?
C609 O610 1.247(5) . ?

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
_geom_angle_publ_flag
O10 Yb1 O101 71.05(11) . . ?
O10 Yb1 O601 70.15(11) . . ?
O201 Yb1 O10 89.14(13) . . ?
O201 Yb1 O101 92.10(11) . . ?
O201 Yb1 O302 90.86(11) . . ?
O201 Yb1 O402 90.43(11) . 1_455 ?
O201 Yb1 O501 178.12(11) . . ?
O201 Yb1 O601 89.27(11) . . ?
O302 Yb1 O10 144.32(11) . . ?
O302 Yb1 O101 73.29(10) . . ?
O302 Yb1 O601 145.53(10) . . ?
O402 Yb1 O10 142.39(11) 1_455 . ?
O402 Yb1 O101 146.52(10) 1_455 . ?
O402 Yb1 O302 73.29(11) 1_455 . ?
O402 Yb1 O601 72.24(10) 1_455 . ?
O501 Yb1 O10 89.85(12) . . ?
O501 Yb1 O101 89.07(11) . . ?
O501 Yb1 O302 90.88(11) . . ?
O501 Yb1 O402 89.40(11) . 1_455 ?
O501 Yb1 O601 88.89(11) . . ?
O601 Yb1 O101 141.15(10) . . ?
O20 Yb2 O401 66.43(11) . . ?
O102 Yb2 O20 144.54(11) . . ?
O102 Yb2 O301 74.05(11) . . ?
O102 Yb2 O401 149.00(10) . . ?
O102 Yb2 O602 75.61(11) . 1_655 ?
O202 Yb2 O20 87.39(12) . . ?
O202 Yb2 O102 93.54(11) . . ?
O202 Yb2 O301 92.26(11) . . ?
O202 Yb2 O401 88.50(11) . . ?
O202 Yb2 O502 174.02(11) . 1_655 ?
O202 Yb2 O602 90.73(11) . 1_655 ?
O301 Yb2 O20 70.49(11) . . ?
O301 Yb2 O401 136.83(11) . . ?
O502 Yb2 O20 87.26(12) 1_655 . ?
O502 Yb2 O102 92.37(11) 1_655 . ?
O502 Yb2 O301 88.46(11) 1_655 . ?
O502 Yb2 O401 86.91(11) 1_655 . ?
O502 Yb2 O602 91.64(11) 1_655 1_655 ?
O602 Yb2 O20 139.85(11) 1_655 . ?
O602 Yb2 O301 149.64(11) 1_655 . ?
O602 Yb2 O401 73.43(10) 1_655 . ?
O30 Yb3 O31 129.23(11) . . ?
O30 Yb3 O510 128.89(11) . 7_576 ?
O109 Yb3 O30 144.65(11) 7_476 . ?
O109 Yb3 O31 80.49(12) 7_476 . ?
O109 Yb3 O210 74.97(11) 7_476 6_557 ?
O109 Yb3 O510 75.85(11) 7_476 7_576 ?
O110 Yb3 O30 72.88(11) 4_466 . ?
O110 Yb3 O31 72.38(12) 4_466 . ?
O110 Yb3 O109 141.67(11) 4_466 7_476 ?
O110 Yb3 O210 143.32(11) 4_466 6_557 ?
O110 Yb3 O510 69.17(11) 4_466 7_576 ?
O110 Yb3 O609 106.21(11) 4_466 6_657 ?
O210 Yb3 O30 71.31(10) 6_557 . ?
O210 Yb3 O31 127.23(12) 6_557 . ?
O210 Yb3 O510 143.39(10) 6_557 7_576 ?
O510 Yb3 O31 67.97(12) 7_576 . ?
O609 Yb3 O30 81.74(10) 6_657 . ?
O609 Yb3 O31 143.55(12) 6_657 . ?
O609 Yb3 O109 80.26(11) 6_657 7_476 ?
O609 Yb3 O210 76.25(11) 6_657 6_557 ?
O609 Yb3 O510 77.44(11) 6_657 7_576 ?
O610 Yb3 O30 77.57(12) . . ?
O610 Yb3 O31 67.89(13) . . ?
O610 Yb3 O109 102.47(12) . 7_476 ?
O610 Yb3 O110 91.99(12) . 4_466 ?
O610 Yb3 O210 72.87(12) . 6_557 ?
O610 Yb3 O510 135.45(13) . 7_576 ?
O610 Yb3 O609 146.97(13) . 6_657 ?
O40 Yb4 O41 133.85(11) . . ?
O40 Yb4 C409 67.46(11) . 5_766 ?
O41 Yb4 C409 76.15(11) . 5_766 ?
O309 Yb4 O40 86.19(11) 6_656 . ?
O309 Yb4 O41 75.57(11) 6_656 . ?
O309 Yb4 C409 103.66(11) 6_656 5_766 ?
O309 Yb4 O410 120.30(12) 6_656 5_766 ?
O309 Yb4 O509 78.13(11) 6_656 6_656 ?
O310 Yb4 O40 80.40(12) . . ?
O310 Yb4 O41 129.20(12) . . ?
O310 Yb4 O309 153.99(12) . 6_656 ?
O310 Yb4 C409 91.68(11) . 5_766 ?
O310 Yb4 O410 78.63(12) . 5_766 ?
O310 Yb4 O509 76.68(11) . 6_656 ?
O409 Yb4 O40 150.35(11) 2_664 . ?
O409 Yb4 O41 74.44(11) 2_664 . ?
O409 Yb4 O309 95.05(11) 2_664 6_656 ?
O409 Yb4 O310 86.10(12) 2_664 . ?
O409 Yb4 C409 139.69(11) 2_664 5_766 ?
O409 Yb4 O410 125.02(12) 2_664 5_766 ?
O409 Yb4 O509 78.21(11) 2_664 6_656 ?
O410 Yb4 O40 78.03(12) 5_766 . ?
O410 Yb4 O41 75.65(12) 5_766 . ?
O410 Yb4 C409 18.23(11) 5_766 5_766 ?
O410 Yb4 O509 144.51(11) 5_766 6_656 ?
O509 Yb4 O40 73.05(11) 6_656 . ?
O509 Yb4 O41 139.80(10) 6_656 . ?
O509 Yb4 C409 140.18(11) 6_656 5_766 ?
C102 O101 Yb1 142.1(3) . . ?
O101 C102 O102 124.4(4) . . ?
O101 C102 C103 118.5(4) . . ?
O102 C102 C103 117.1(4) . . ?
C102 O102 Yb2 133.2(3) . . ?
C104 C103 C102 120.5(4) . . ?
C104 C103 C108 119.2(4) . . ?
C108 C103 C102 120.2(4) . . ?
C105 C104 C103 120.9(4) . . ?
C104 C105 C106 119.8(4) . . ?
C105 C106 C109 120.0(4) . . ?
C107 C106 C105 119.5(4) . . ?
C107 C106 C109 120.6(4) . . ?
C108 C107 C106 120.4(4) . . ?
C107 C108 C103 120.1(4) . . ?
O109 C109 C106 119.1(4) . . ?
O109 C109 O110 123.1(4) . . ?
O110 C109 C106 117.8(4) . . ?
C109 O109 Yb3 140.3(3) . 7_675 ?
C109 O110 Yb3 144.2(3) . 4_566 ?
C202 O201 Yb1 149.4(3) . . ?
O201 C202 O202 124.5(4) . . ?
O201 C202 C203 118.3(4) . . ?
O202 C202 C203 117.2(4) . . ?
C202 O202 Yb2 143.0(3) . . ?
C204 C203 C202 119.1(4) . . ?
C204 C203 C208 121.0(4) . . ?
C208 C203 C202 119.9(4) . . ?
C203 C204 C205 119.4(4) . . ?
C206 C205 C204 119.8(4) . . ?
C205 C206 C207 120.6(4) . . ?
C205 C206 C209 118.8(4) . . ?
C207 C206 C209 120.5(4) . . ?
C208 C207 C206 119.4(4) . . ?
C207 C208 C203 119.7(4) . . ?
O209 C209 C206 119.9(4) . . ?
O209 C209 O210 122.0(4) . . ?
O210 C209 C206 118.2(4) . . ?
C209 O210 Yb3 128.1(3) . 6_657 ?
C302 O301 Yb2 147.8(3) . . ?
O301 C302 C303 116.6(4) . . ?
O302 C302 O301 125.0(4) . . ?
O302 C302 C303 118.3(4) . . ?
C302 O302 Yb1 133.8(3) . . ?
C304 C303 C302 120.2(4) . . ?
C304 C303 C308 119.3(4) . . ?
C308 C303 C302 120.4(4) . . ?
C305 C304 C303 120.6(4) . . ?
C304 C305 C306 120.2(4) . . ?
C305 C306 C309 120.0(4) . . ?
C307 C306 C305 119.1(4) . . ?
C307 C306 C309 120.9(4) . . ?
C308 C307 C306 120.9(4) . . ?
C307 C308 C303 119.9(4) . . ?
O309 C309 C306 117.9(4) . . ?
O310 C309 C306 118.7(4) . . ?
O310 C309 O309 123.5(4) . . ?
C309 O309 Yb4 138.5(3) . 6_556 ?
C309 O310 Yb4 159.2(3) . . ?
C402 O401 Yb2 150.8(3) . . ?
O401 C402 O402 125.0(4) . . ?
O401 C402 C403 117.0(4) . . ?
O402 C402 C403 118.0(4) . . ?
C402 O402 Yb1 136.0(3) . 1_655 ?
C404 C403 C402 120.4(4) . . ?
C408 C403 C402 120.0(4) . . ?
C408 C403 C404 119.4(4) . . ?
C405 C404 C403 121.1(4) . . ?
C404 C405 C406 119.3(4) . . ?
C405 C406 C407 120.2(4) . . ?
C405 C406 C409 121.2(4) . . ?
C407 C406 C409 118.5(4) . . ?
C408 C407 C406 120.3(4) . . ?
C407 C408 C403 119.7(4) . . ?
C406 C409 Yb4 149.2(3) . 5_766 ?
O409 C409 Yb4 89.4(2) . 5_766 ?
O409 C409 C406 119.1(4) . . ?
O409 C409 O410 122.3(4) . . ?
O410 C409 Yb4 33.80(19) . 5_766 ?
O410 C409 C406 118.4(4) . . ?
C409 O409 Yb4 171.0(3) . 2_665 ?
C409 O410 Yb4 128.0(3) . 5_766 ?
C502 O501 Yb1 149.6(3) . . ?
O501 C502 C503 117.5(4) . . ?
O502 C502 O501 124.7(4) . . ?
O502 C502 C503 117.8(4) . . ?
C502 O502 Yb2 142.8(3) . 1_455 ?
C504 C503 C502 119.5(4) . . ?
C504 C503 C508 121.0(4) . . ?
C508 C503 C502 119.4(4) . . ?
C505 C504 C503 119.5(4) . . ?
C504 C505 C506 119.8(4) . . ?
C505 C506 C507 120.9(4) . . ?
C505 C506 C509 119.6(4) . . ?
C507 C506 C509 119.5(4) . . ?
C508 C507 C506 118.9(4) . . ?
C507 C508 C503 119.8(4) . . ?
O509 C509 C506 118.5(4) . . ?
O510 C509 C506 118.6(4) . . ?
O510 C509 O509 122.9(4) . . ?
C509 O509 Yb4 129.8(3) . 6_556 ?
C509 O510 Yb3 131.4(3) . 7_575 ?
C602 O601 Yb1 143.4(3) . . ?
O601 C602 O602 124.4(4) . . ?
O601 C602 C603 117.9(4) . . ?
O602 C602 C603 117.6(4) . . ?
C602 O602 Yb2 133.7(3) . 1_455 ?
C604 C603 C602 120.6(4) . . ?
C604 C603 C608 119.5(4) . . ?
C608 C603 C602 119.9(4) . . ?
C605 C604 C603 120.6(4) . . ?
C604 C605 C606 119.6(4) . . ?
C605 C606 C609 119.8(4) . . ?
C607 C606 C605 119.9(4) . . ?
C607 C606 C609 120.3(4) . . ?
C606 C607 C608 120.3(4) . . ?
C607 C608 C603 120.0(4) . . ?
O609 C609 C606 118.5(4) . . ?
O610 C609 C606 118.0(4) . . ?
O610 C609 O609 123.5(4) . . ?
C609 O609 Yb3 138.0(3) . 6_557 ?
C609 O610 Yb3 166.1(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O20 H20A O402 0.850(4) 2.197(19) 2.840(4) 132(2) 5_766 yes
O20 H20B O302 0.850(4) 2.407(10) 2.966(4) 123.8(11) 5_666 yes
O40 H40A O510 0.844(15) 2.30(5) 2.948(5) 134(6) 6_656 yes
O40 H40B O509 0.853(15) 1.88(2) 2.710(4) 164(7) 1_655 yes
O30 H30A O209 0.847(15) 1.96(3) 2.760(4) 158(6) 6_557 yes
O30 H30B O210 0.849(16) 1.88(2) 2.715(4) 169(7) . yes
O41 H41A O209 0.850(15) 1.89(2) 2.733(4) 169(7) 2_664 yes
O10 H10A O602 0.845(15) 1.96(3) 2.745(4) 155(6) 4_566 yes
O10 H10B O102 0.849(15) 2.00(4) 2.765(4) 149(6) 4_466 yes
O31 H31A O509 0.851(4) 2.10(3) 2.885(5) 154(6) 7_576 yes
O31 H31B O110 0.852(4) 2.57(6) 3.102(5) 122(5) 7_476 yes
O31 H31B O510 0.852(4) 2.00(2) 2.824(5) 162(6) 4_466 yes
O41 H41B O209 0.843(15) 2.20(4) 2.930(4) 145(6) 5_666 yes

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
'Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling'
_oxdiff_exptl_absorpt_empirical_full_max 3.023
_oxdiff_exptl_absorpt_empirical_full_min 0.489
