# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_1Er
_database_code_depnum_ccdc_archive 'CCDC 2420867'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2025-02-01 deposited with the CCDC.	2025-07-11 downloaded from the CCDC.
;

_audit_creation_date             2023-06-28T11:59:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C21 H19 Er O8, 0.5(H2 O)'
_chemical_formula_sum            'C21 H20 Er O8.50'
_chemical_formula_weight         575.63

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.3411(8)
_cell_length_b                   6.4416(2)
_cell_length_c                   28.9639(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.5854(11)
_cell_angle_gamma                90
_cell_volume                     3937.1(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9842
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      30.28

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_F_000             2256
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71074   21.527    6.470   29.197   90.003   98.762   90.000
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.1785
_exptl_absorpt_correction_T_max  0.2657
_shelx_estimated_absorpt_T_min   0.424
_shelx_estimated_absorpt_T_max   0.479

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX3 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_number            49336
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             8014
_reflns_number_gt                7384
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/[σ²(Fo²)+(0.0200P)²+6.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8014
_refine_ls_number_parameters     551
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0614
_refine_ls_wR_factor_gt          0.0597
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.091

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Er1 Er 0.20416(2) 0.17883(2) 0.01167(2) 0.02545(5) Uani 1 1 d . . . . .
Er2 Er 0.26910(2) 0.52548(2) 0.19634(2) 0.02900(5) Uani 1 1 d . . . . .
O1 O 0.21494(14) 0.4274(4) -0.04491(9) 0.0395(7) Uani 1 1 d . . . . .
O2 O 0.17140(15) 0.0689(4) -0.06319(10) 0.0447(7) Uani 1 1 d . . . . .
O3 O 0.28280(12) 0.4083(4) 0.04606(9) 0.0310(6) Uani 1 1 d . . . . .
O4 O 0.30576(13) 0.0628(4) 0.01020(11) 0.0382(7) Uani 1 1 d . . . . .
O5 O 0.10318(13) 0.1044(4) 0.02501(11) 0.0409(7) Uani 1 1 d . . . . .
O6 O 0.15284(13) 0.4582(4) 0.03855(11) 0.0376(7) Uani 1 1 d . . . . .
O7 O 0.20230(14) -0.1867(4) 0.01201(10) 0.0394(7) Uani 1 1 d . . . . .
H1 H 0.180242 -0.283196 0.020515 0.047 Uiso 1 1 d R U . . .
H2 H 0.210941 -0.253696 -0.017185 0.047 Uiso 1 1 d R U . . .
O8 O 0.22469(13) 0.0835(4) 0.09439(9) 0.0326(6) Uani 1 1 d . . . . .
H3 H 0.200449 0.139129 0.112297 0.039 Uiso 1 1 d R U . . .
H4 H 0.260549 0.139729 0.109397 0.039 Uiso 1 1 d R U . . .
O9 O 0.28504(16) 0.6101(4) 0.27467(10) 0.0470(8) Uani 1 1 d . . . . .
O10 O 0.29756(15) 0.2466(4) 0.24570(9) 0.0426(7) Uani 1 1 d . . . . .
O11 O 0.31483(12) 0.2812(4) 0.15235(9) 0.0333(6) Uani 1 1 d . . . . .
O12 O 0.37698(14) 0.5608(4) 0.20095(11) 0.0435(7) Uani 1 1 d . . . . .
O13 O 0.16910(15) 0.6433(4) 0.20411(12) 0.0485(8) Uani 1 1 d . . . . .
O14 O 0.18778(13) 0.2881(4) 0.17107(11) 0.0417(7) Uani 1 1 d . . . . .
O15 O 0.27354(17) 0.8909(4) 0.19946(10) 0.0542(9) Uani 1 1 d . U . . .
H5 H 0.290155 0.99364 0.216453 0.065 Uiso 1 1 d R U . . .
H6 H 0.271755 0.954881 0.175183 0.065 Uiso 1 1 d R U . . .
O16 O 0.25284(16) 0.6522(4) 0.11928(9) 0.0455(8) Uani 1 1 d . . . . .
H7 H 0.256198 0.591376 0.092568 0.055 Uiso 1 1 d R U . . .
H8 H 0.231698 0.754276 0.112768 0.055 Uiso 1 1 d R U . . .
O17 O 0.3301(3) -0.3122(9) -0.0393(2) 0.135(2) Uani 1 1 d . . . . .
H9 H 0.301091 -0.428058 -0.040845 0.162 Uiso 1 1 d R U . . .
H10 H 0.322381 -0.182628 -0.018315 0.162 Uiso 1 1 d R U . . .
C1 C 0.19869(17) 0.3891(6) -0.08831(13) 0.0300(8) Uani 1 1 d . . . . .
C2 C 0.17381(19) 0.1814(6) -0.09832(14) 0.0341(9) Uani 1 1 d . . . . .
C3 C 0.1520(2) 0.1051(8) -0.14307(16) 0.0496(12) Uani 1 1 d . . . . .
H3A H 0.135117 -0.031521 -0.143519 0.06 Uiso 1 1 calc R U . . .
C4 C 0.1505(3) 0.1923(9) -0.18630(16) 0.0570(14) Uani 1 1 d . . . . .
H4A H 0.134672 0.104498 -0.211729 0.068 Uiso 1 1 calc R U . . .
C5 C 0.1683(2) 0.3854(9) -0.19858(16) 0.0550(13) Uani 1 1 d . . . . .
H5A H 0.16381 0.414247 -0.231069 0.066 Uiso 1 1 calc R U . . .
C6 C 0.1917(2) 0.5410(9) -0.16936(16) 0.0553(13) Uani 1 1 d . . . . .
H6A H 0.200637 0.666657 -0.184271 0.066 Uiso 1 1 calc R U . . .
C7 C 0.2046(2) 0.5436(7) -0.12097(15) 0.0471(11) Uani 1 1 d . . . . .
H7A H 0.220073 0.672428 -0.107953 0.057 Uiso 1 1 calc R U . . .
C8 C 0.34086(19) 0.3715(6) 0.04590(13) 0.0315(8) Uani 1 1 d . . . . .
C9 C 0.35430(18) 0.1690(6) 0.02670(13) 0.0321(9) Uani 1 1 d . . . . .
C10 C 0.4145(2) 0.0834(8) 0.02710(16) 0.0466(11) Uani 1 1 d . . . . .
H10A H 0.41458 -0.054027 0.015203 0.056 Uiso 1 1 calc R U . . .
C11 C 0.4736(2) 0.1641(9) 0.04175(19) 0.0615(15) Uani 1 1 d . . . . .
H11A H 0.507803 0.071602 0.040016 0.074 Uiso 1 1 calc R U . . .
C12 C 0.4906(2) 0.3577(10) 0.0585(2) 0.0692(17) Uani 1 1 d . . . . .
H12A H 0.534726 0.386084 0.064529 0.083 Uiso 1 1 calc R U . . .
C13 C 0.4514(3) 0.5143(9) 0.0674(2) 0.0665(16) Uani 1 1 d . . . . .
H13A H 0.472245 0.638045 0.079027 0.08 Uiso 1 1 calc R U . . .
C14 C 0.3866(2) 0.5220(7) 0.06243(17) 0.0494(12) Uani 1 1 d . . . . .
H14A H 0.369809 0.649504 0.071597 0.059 Uiso 1 1 calc R U . . .
C15 C 0.06813(18) 0.2400(6) 0.03986(13) 0.0326(9) Uani 1 1 d . . . . .
C16 C 0.09689(19) 0.4430(6) 0.04890(13) 0.0312(8) Uani 1 1 d . . . . .
C17 C 0.0697(2) 0.6137(7) 0.06743(16) 0.0468(11) Uani 1 1 d . . . . .
H17A H 0.095987 0.733199 0.071911 0.056 Uiso 1 1 calc R U . . .
C18 C 0.0106(3) 0.6365(8) 0.08034(19) 0.0611(14) Uani 1 1 d . . . . .
H18A H 0.002929 0.767558 0.093479 0.073 Uiso 1 1 calc R U . . .
C19 C -0.0386(3) 0.5005(9) 0.0772(2) 0.0632(15) Uani 1 1 d . . . . .
H19A H -0.075986 0.549565 0.08775 0.076 Uiso 1 1 calc R U . . .
C20 C -0.0407(2) 0.3028(9) 0.06071(17) 0.0548(13) Uani 1 1 d . . . . .
H20A H -0.08013 0.233736 0.059945 0.066 Uiso 1 1 calc R U . . .
C21 C 0.0060(2) 0.1892(8) 0.04509(15) 0.0448(11) Uani 1 1 d . . . . .
H21A H -0.005937 0.051173 0.036216 0.054 Uiso 1 1 calc R U . . .
C22 C 0.3078(2) 0.4816(6) 0.30559(14) 0.0348(9) Uani 1 1 d . . . . .
C23 C 0.3171(2) 0.2722(6) 0.28889(14) 0.0347(9) Uani 1 1 d . . . . .
C24 C 0.3444(3) 0.1092(7) 0.31577(17) 0.0557(13) Uani 1 1 d . . . . .
H24A H 0.347244 -0.016271 0.298964 0.067 Uiso 1 1 calc R U . . .
C25 C 0.3681(3) 0.0964(9) 0.3626(2) 0.0739(18) Uani 1 1 d . . . . .
H25A H 0.385391 -0.034869 0.372597 0.089 Uiso 1 1 calc R U . . .
C26 C 0.3706(3) 0.2405(9) 0.39658(18) 0.0640(15) Uani 1 1 d . . . . .
H26A H 0.389876 0.199992 0.426926 0.077 Uiso 1 1 calc R U . . .
C27 C 0.3480(2) 0.4406(9) 0.39168(17) 0.0554(13) Uani 1 1 d . . . . .
H27A H 0.351412 0.518477 0.419806 0.066 Uiso 1 1 calc R U . . .
C28 C 0.3212(2) 0.5444(8) 0.35232(15) 0.0482(12) Uani 1 1 d . . . . .
H28A H 0.309703 0.683831 0.357688 0.058 Uiso 1 1 calc R U . . .
C29 C 0.37413(19) 0.2445(6) 0.16310(13) 0.0326(9) Uani 1 1 d . . . . .
C30 C 0.4098(2) 0.4094(7) 0.18996(14) 0.0380(9) Uani 1 1 d . . . . .
C31 C 0.4757(2) 0.4106(9) 0.20289(18) 0.0546(13) Uani 1 1 d . . . . .
H31A H 0.492392 0.535986 0.216962 0.066 Uiso 1 1 calc R U . . .
C32 C 0.5199(2) 0.2612(11) 0.1986(2) 0.0684(16) Uani 1 1 d . . . . .
H32A H 0.562151 0.298186 0.210931 0.082 Uiso 1 1 calc R U . . .
C33 C 0.5131(3) 0.0669(11) 0.1795(2) 0.0710(17) Uani 1 1 d . . . . .
H33A H 0.550458 -0.014576 0.181041 0.085 Uiso 1 1 calc R U . . .
C34 C 0.4586(3) -0.0212(9) 0.1585(2) 0.0624(15) Uani 1 1 d . . . . .
H34A H 0.463115 -0.158631 0.147525 0.075 Uiso 1 1 calc R U . . .
C35 C 0.3983(2) 0.0550(7) 0.15048(17) 0.0473(11) Uani 1 1 d . . . . .
H35A H 0.367954 -0.035447 0.133636 0.057 Uiso 1 1 calc R U . . .
C36 C 0.1205(2) 0.5268(6) 0.19690(14) 0.0364(9) Uani 1 1 d . . . . .
C37 C 0.13125(19) 0.3205(6) 0.17844(14) 0.0342(9) Uani 1 1 d . . . . .
C38 C 0.0860(2) 0.1650(7) 0.16938(17) 0.0466(11) Uani 1 1 d . . . . .
H38A H 0.101556 0.03882 0.158432 0.056 Uiso 1 1 calc R U . . .
C39 C 0.0229(2) 0.1618(8) 0.17348(18) 0.0543(13) Uani 1 1 d . . . . .
H39A H 0.001428 0.035853 0.16427 0.065 Uiso 1 1 calc R U . . .
C40 C -0.0138(2) 0.3134(9) 0.18887(18) 0.0586(14) Uani 1 1 d . . . . .
H40A H -0.057156 0.280183 0.188893 0.07 Uiso 1 1 calc R U . . .
C41 C 0.0051(2) 0.5085(9) 0.20431(19) 0.0605(15) Uani 1 1 d . . . . .
H41A H -0.027318 0.592128 0.213843 0.073 Uiso 1 1 calc R U . . .
C42 C 0.0630(2) 0.6005(8) 0.20807(17) 0.0504(12) Uani 1 1 d . . . . .
H42A H 0.064685 0.73753 0.220307 0.06 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Er1 O2 2.289(3) . ?
Er1 O5 2.296(3) . ?
Er1 O4 2.300(3) . ?
Er1 O6 2.302(3) . ?
Er1 O1 2.327(3) . ?
Er1 O3 2.344(2) . ?
Er1 O7 2.355(2) . ?
Er1 O8 2.449(3) . ?
Er2 O12 2.297(3) . ?
Er2 O13 2.307(3) . ?
Er2 O9 2.309(3) . ?
Er2 O10 2.319(3) . ?
Er2 O11 2.329(3) . ?
Er2 O14 2.347(3) . ?
Er2 O16 2.353(3) . ?
Er2 O15 2.357(3) . ?
O1 C1 1.277(4) . ?
O2 C2 1.257(5) . ?
O3 C8 1.262(5) . ?
O4 C9 1.273(4) . ?
O5 C15 1.266(5) . ?
O6 C16 1.278(5) . ?
O7 H1 0.8388 . ?
O7 H2 0.9911 . ?
O8 H3 0.8633 . ?
O8 H4 0.8981 . ?
O9 C22 1.262(5) . ?
O10 C23 1.269(5) . ?
O11 C29 1.279(5) . ?
O12 C30 1.269(5) . ?
O13 C36 1.272(5) . ?
O14 C37 1.274(5) . ?
O15 H5 0.8684 . ?
O15 H6 0.8112 . ?
O16 H7 0.8797 . ?
O16 H8 0.8036 . ?
O17 H9 0.9657 . ?
O17 H10 1.0604 . ?
C1 C7 1.392(6) . ?
C1 C2 1.453(5) . ?
C2 C3 1.399(6) . ?
C3 C4 1.368(7) . ?
C3 H3A 0.95 . ?
C4 C5 1.363(7) . ?
C4 H4A 0.95 . ?
C5 C6 1.358(7) . ?
C5 H5A 0.95 . ?
C6 C7 1.388(6) . ?
C6 H6A 0.95 . ?
C7 H7A 0.95 . ?
C8 C14 1.408(6) . ?
C8 C9 1.463(5) . ?
C9 C10 1.397(6) . ?
C10 C11 1.370(6) . ?
C10 H10A 0.95 . ?
C11 C12 1.368(8) . ?
C11 H11A 0.95 . ?
C12 C13 1.360(8) . ?
C12 H12A 0.95 . ?
C13 C14 1.369(7) . ?
C13 H13A 0.95 . ?
C14 H14A 0.95 . ?
C15 C21 1.395(6) . ?
C15 C16 1.452(5) . ?
C16 C17 1.387(6) . ?
C17 C18 1.377(7) . ?
C17 H17A 0.95 . ?
C18 C19 1.360(8) . ?
C18 H18A 0.95 . ?
C19 C20 1.358(8) . ?
C19 H19A 0.95 . ?
C20 C21 1.366(7) . ?
C20 H20A 0.95 . ?
C21 H21A 0.95 . ?
C22 C28 1.401(6) . ?
C22 C23 1.456(5) . ?
C23 C24 1.383(6) . ?
C24 C25 1.379(7) . ?
C24 H24A 0.95 . ?
C25 C26 1.347(8) . ?
C25 H25A 0.95 . ?
C26 C27 1.376(7) . ?
C26 H26A 0.95 . ?
C27 C28 1.371(7) . ?
C27 H27A 0.95 . ?
C28 H28A 0.95 . ?
C29 C35 1.395(6) . ?
C29 C30 1.462(6) . ?
C30 C31 1.400(6) . ?
C31 C32 1.366(8) . ?
C31 H31A 0.95 . ?
C32 C33 1.368(9) . ?
C32 H32A 0.95 . ?
C33 C34 1.353(8) . ?
C33 H33A 0.95 . ?
C34 C35 1.365(7) . ?
C34 H34A 0.95 . ?
C35 H35A 0.95 . ?
C36 C42 1.397(6) . ?
C36 C37 1.463(6) . ?
C37 C38 1.389(6) . ?
C38 C39 1.371(6) . ?
C38 H38A 0.95 . ?
C39 C40 1.367(7) . ?
C39 H39A 0.95 . ?
C40 C41 1.374(8) . ?
C40 H40A 0.95 . ?
C41 C42 1.361(7) . ?
C41 H41A 0.95 . ?
C42 H42A 0.95 . ?

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
O2 Er1 O5 86.16(11) . . ?
O2 Er1 O4 92.15(11) . . ?
O5 Er1 O4 147.83(10) . . ?
O2 Er1 O6 117.96(11) . . ?
O5 Er1 O6 66.44(9) . . ?
O4 Er1 O6 139.27(9) . . ?
O2 Er1 O1 66.05(10) . . ?
O5 Er1 O1 117.13(11) . . ?
O4 Er1 O1 91.03(11) . . ?
O6 Er1 O1 78.60(10) . . ?
O2 Er1 O3 134.09(10) . . ?
O5 Er1 O3 133.68(9) . . ?
O4 Er1 O3 66.14(9) . . ?
O6 Er1 O3 73.14(9) . . ?
O1 Er1 O3 74.07(9) . . ?
O2 Er1 O7 72.04(10) . . ?
O5 Er1 O7 76.92(10) . . ?
O4 Er1 O7 72.05(10) . . ?
O6 Er1 O7 140.45(9) . . ?
O1 Er1 O7 133.98(10) . . ?
O3 Er1 O7 129.81(10) . . ?
O2 Er1 O8 146.51(9) . . ?
O5 Er1 O8 79.53(10) . . ?
O4 Er1 O8 84.56(10) . . ?
O6 Er1 O8 83.67(10) . . ?
O1 Er1 O8 147.10(9) . . ?
O3 Er1 O8 74.35(9) . . ?
O7 Er1 O8 75.27(9) . . ?
O12 Er2 O13 153.53(10) . . ?
O12 Er2 O9 85.42(11) . . ?
O13 Er2 O9 80.17(12) . . ?
O12 Er2 O10 82.71(11) . . ?
O13 Er2 O10 110.82(11) . . ?
O9 Er2 O10 65.83(10) . . ?
O12 Er2 O11 66.46(10) . . ?
O13 Er2 O11 138.13(10) . . ?
O9 Er2 O11 133.24(10) . . ?
O10 Er2 O11 73.83(10) . . ?
O12 Er2 O14 140.42(10) . . ?
O13 Er2 O14 65.99(10) . . ?
O9 Er2 O14 117.01(11) . . ?
O10 Er2 O14 78.52(11) . . ?
O11 Er2 O14 74.91(9) . . ?
O12 Er2 O16 91.45(11) . . ?
O13 Er2 O16 88.32(12) . . ?
O9 Er2 O16 146.04(10) . . ?
O10 Er2 O16 147.27(10) . . ?
O11 Er2 O16 74.33(10) . . ?
O14 Er2 O16 86.14(11) . . ?
O12 Er2 O15 82.22(11) . . ?
O13 Er2 O15 72.56(11) . . ?
O9 Er2 O15 74.17(10) . . ?
O10 Er2 O15 138.11(10) . . ?
O11 Er2 O15 132.69(10) . . ?
O14 Er2 O15 133.34(11) . . ?
O16 Er2 O15 71.90(10) . . ?
C1 O1 Er1 121.3(2) . . ?
C2 O2 Er1 123.0(3) . . ?
C8 O3 Er1 121.4(2) . . ?
C9 O4 Er1 122.4(2) . . ?
C15 O5 Er1 122.0(2) . . ?
C16 O6 Er1 121.9(2) . . ?
Er1 O7 H1 138.9 . . ?
Er1 O7 H2 115.3 . . ?
H1 O7 H2 96.4 . . ?
Er1 O8 H3 116.6 . . ?
Er1 O8 H4 112.8 . . ?
H3 O8 H4 94.9 . . ?
C22 O9 Er2 121.8(3) . . ?
C23 O10 Er2 121.6(2) . . ?
C29 O11 Er2 118.1(2) . . ?
C30 O12 Er2 119.7(3) . . ?
C36 O13 Er2 122.2(3) . . ?
C37 O14 Er2 121.0(3) . . ?
Er2 O15 H5 142.5 . . ?
Er2 O15 H6 118.6 . . ?
H5 O15 H6 93.8 . . ?
Er2 O16 H7 131.3 . . ?
Er2 O16 H8 120.3 . . ?
H7 O16 H8 105.9 . . ?
H9 O17 H10 118.8 . . ?
O1 C1 C7 119.5(4) . . ?
O1 C1 C2 114.3(3) . . ?
C7 C1 C2 126.2(4) . . ?
O2 C2 C3 120.0(4) . . ?
O2 C2 C1 115.3(3) . . ?
C3 C2 C1 124.7(4) . . ?
C4 C3 C2 131.5(5) . . ?
C4 C3 H3A 114.3 . . ?
C2 C3 H3A 114.3 . . ?
C5 C4 C3 130.1(5) . . ?
C5 C4 H4A 114.9 . . ?
C3 C4 H4A 114.9 . . ?
C6 C5 C4 127.0(5) . . ?
C6 C5 H5A 116.5 . . ?
C4 C5 H5A 116.5 . . ?
C5 C6 C7 129.6(5) . . ?
C5 C6 H6A 115.2 . . ?
C7 C6 H6A 115.2 . . ?
C6 C7 C1 130.8(5) . . ?
C6 C7 H7A 114.6 . . ?
C1 C7 H7A 114.6 . . ?
O3 C8 C14 120.0(4) . . ?
O3 C8 C9 114.7(3) . . ?
C14 C8 C9 125.3(4) . . ?
O4 C9 C10 119.2(4) . . ?
O4 C9 C8 115.2(3) . . ?
C10 C9 C8 125.5(4) . . ?
C11 C10 C9 130.9(5) . . ?
C11 C10 H10A 114.5 . . ?
C9 C10 H10A 114.5 . . ?
C12 C11 C10 129.7(5) . . ?
C12 C11 H11A 115.1 . . ?
C10 C11 H11A 115.1 . . ?
C13 C12 C11 127.3(5) . . ?
C13 C12 H12A 116.4 . . ?
C11 C12 H12A 116.4 . . ?
C12 C13 C14 130.3(5) . . ?
C12 C13 H13A 114.8 . . ?
C14 C13 H13A 114.8 . . ?
C13 C14 C8 130.5(5) . . ?
C13 C14 H14A 114.8 . . ?
C8 C14 H14A 114.8 . . ?
O5 C15 C21 119.6(4) . . ?
O5 C15 C16 115.3(3) . . ?
C21 C15 C16 125.1(4) . . ?
O6 C16 C17 119.3(4) . . ?
O6 C16 C15 114.3(3) . . ?
C17 C16 C15 126.4(4) . . ?
C18 C17 C16 130.0(5) . . ?
C18 C17 H17A 115 . . ?
C16 C17 H17A 115 . . ?
C19 C18 C17 130.0(5) . . ?
C19 C18 H18A 115 . . ?
C17 C18 H18A 115 . . ?
C20 C19 C18 127.7(5) . . ?
C20 C19 H19A 116.1 . . ?
C18 C19 H19A 116.1 . . ?
C19 C20 C21 129.2(5) . . ?
C19 C20 H20A 115.4 . . ?
C21 C20 H20A 115.4 . . ?
C20 C21 C15 131.4(5) . . ?
C20 C21 H21A 114.3 . . ?
C15 C21 H21A 114.3 . . ?
O9 C22 C28 119.8(4) . . ?
O9 C22 C23 115.4(4) . . ?
C28 C22 C23 124.8(4) . . ?
O10 C23 C24 120.3(4) . . ?
O10 C23 C22 114.0(3) . . ?
C24 C23 C22 125.7(4) . . ?
C25 C24 C23 131.4(5) . . ?
C25 C24 H24A 114.3 . . ?
C23 C24 H24A 114.3 . . ?
C26 C25 C24 130.2(5) . . ?
C26 C25 H25A 114.9 . . ?
C24 C25 H25A 114.9 . . ?
C25 C26 C27 126.5(5) . . ?
C25 C26 H26A 116.7 . . ?
C27 C26 H26A 116.7 . . ?
C28 C27 C26 129.7(5) . . ?
C28 C27 H27A 115.2 . . ?
C26 C27 H27A 115.2 . . ?
C27 C28 C22 131.5(4) . . ?
C27 C28 H28A 114.3 . . ?
C22 C28 H28A 114.3 . . ?
O11 C29 C35 119.3(4) . . ?
O11 C29 C30 114.4(4) . . ?
C35 C29 C30 126.3(4) . . ?
O12 C30 C31 119.9(4) . . ?
O12 C30 C29 115.4(4) . . ?
C31 C30 C29 124.7(4) . . ?
C32 C31 C30 130.6(5) . . ?
C32 C31 H31A 114.7 . . ?
C30 C31 H31A 114.7 . . ?
C31 C32 C33 130.5(5) . . ?
C31 C32 H32A 114.8 . . ?
C33 C32 H32A 114.8 . . ?
C34 C33 C32 126.7(5) . . ?
C34 C33 H33A 116.7 . . ?
C32 C33 H33A 116.7 . . ?
C33 C34 C35 130.6(5) . . ?
C33 C34 H34A 114.7 . . ?
C35 C34 H34A 114.7 . . ?
C34 C35 C29 130.3(5) . . ?
C34 C35 H35A 114.9 . . ?
C29 C35 H35A 114.9 . . ?
O13 C36 C42 118.9(4) . . ?
O13 C36 C37 115.3(4) . . ?
C42 C36 C37 125.7(4) . . ?
O14 C37 C38 119.9(4) . . ?
O14 C37 C36 114.5(4) . . ?
C38 C37 C36 125.6(4) . . ?
C39 C38 C37 131.2(5) . . ?
C39 C38 H38A 114.4 . . ?
C37 C38 H38A 114.4 . . ?
C40 C39 C38 129.5(5) . . ?
C40 C39 H39A 115.3 . . ?
C38 C39 H39A 115.3 . . ?
C39 C40 C41 127.2(5) . . ?
C39 C40 H40A 116.4 . . ?
C41 C40 H40A 116.4 . . ?
C42 C41 C40 130.0(5) . . ?
C42 C41 H41A 115 . . ?
C40 C41 H41A 115 . . ?
C41 C42 C36 130.7(5) . . ?
C41 C42 H42A 114.7 . . ?
C36 C42 H42A 114.7 . . ?

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
O7 H1 O6 0.84 1.87 2.680(4) 163.2 1_545 yes
O7 H2 O1 0.99 2.21 3.018(4) 137.4 1_545 yes
O8 H3 O14 0.86 2.01 2.795(4) 151.2 . yes
O8 H4 O11 0.9 1.81 2.679(4) 161 . yes
O15 H5 O10 0.87 1.83 2.665(4) 160 1_565 yes
O15 H6 O8 0.81 2.54 3.308(4) 157.5 1_565 yes
O15 H6 O11 0.81 2.43 3.053(4) 134.9 1_565 yes
O16 H7 O3 0.88 1.94 2.789(4) 162.4 . yes
O16 H8 O8 0.8 2.19 2.910(4) 150 1_565 yes
O17 H9 O1 0.97 2.05 2.959(7) 156.5 1_545 yes
O17 H10 O4 1.06 1.84 2.896(7) 171.7 . yes


# END of CIF
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_2Er
_database_code_depnum_ccdc_archive 'CCDC 2420868'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2025-02-01 deposited with the CCDC.	2025-07-11 downloaded from the CCDC.
;

_audit_creation_date             2020-03-12T09:39:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C28 H21 Er O8'
_chemical_formula_sum            'C28 H21 Er O8'
_chemical_formula_weight         652.71

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0449(5)
_cell_length_b                   11.4689(6)
_cell_length_c                   12.1580(6)
_cell_angle_alpha                73.4297(15)
_cell_angle_beta                 84.9764(16)
_cell_angle_gamma                64.7027(15)
_cell_volume                     1212.79(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8180
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      30.51

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_F_000             642
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71044   10.038   11.457   12.143   73.439   84.977   64.737
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.0196
_exptl_absorpt_correction_T_max  0.0511
_shelx_estimated_absorpt_T_min   0.44
_shelx_estimated_absorpt_T_max   0.72

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX3 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_number            15999
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.295
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             5544
_reflns_number_gt                4934
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5544
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.051
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.0977
_refine_ls_wR_factor_gt          0.0949
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.484
_refine_diff_density_min         -2.408
_refine_diff_density_rms         0.158

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Er1 Er 0.32750(3) 0.12332(2) 0.17017(2) 0.02073(8) Uani 1 1 d . . . . .
O1 O 0.5405(4) 0.1202(4) 0.0653(3) 0.0248(8) Uani 1 1 d . . . . .
H1 H 0.622784 0.033695 0.046275 0.03 Uiso 0.5 1 d R U P . .
O2 O 0.4089(4) 0.2813(4) 0.1860(3) 0.0267(8) Uani 1 1 d . . . . .
O3 O 0.3011(4) 0.0851(3) -0.0082(3) 0.0226(8) Uani 1 1 d . . . . .
H2 H 0.339943 0.020018 -0.023422 0.027 Uiso 0.5 1 d R U P . .
O4 O 0.1852(4) 0.3151(4) 0.0288(3) 0.0280(8) Uani 1 1 d . . . . .
O5 O 0.1746(4) 0.2106(4) 0.3044(3) 0.0277(8) Uani 1 1 d . . . . .
O6 O 0.1226(5) 0.0773(4) 0.1917(4) 0.0340(9) Uani 1 1 d . . . . .
O7 O 0.4854(4) 0.0055(4) 0.3303(3) 0.0309(9) Uani 1 1 d . . . . .
O8 O 0.4369(4) -0.1038(4) 0.1927(3) 0.0272(8) Uani 1 1 d . . . . .
C1 C 0.5939(6) 0.2105(5) 0.0588(5) 0.0240(11) Uani 1 1 d . . . . .
C2 C 0.5165(6) 0.2978(5) 0.1333(5) 0.0252(11) Uani 1 1 d . . . . .
C3 C 0.5598(7) 0.3952(6) 0.1510(5) 0.0315(13) Uani 1 1 d . . . . .
H3A H 0.505543 0.438747 0.206847 0.038 Uiso 1 1 calc R U . . .
C4 C 0.6649(7) 0.4362(6) 0.1018(6) 0.0377(14) Uani 1 1 d . . . . .
H4A H 0.672324 0.503498 0.128462 0.045 Uiso 1 1 calc R U . . .
C5 C 0.7641(8) 0.3939(6) 0.0175(6) 0.0416(16) Uani 1 1 d . . . . .
H5A H 0.826024 0.439226 -0.007957 0.05 Uiso 1 1 calc R U . . .
C6 C 0.7824(7) 0.2961(6) -0.0320(6) 0.0377(14) Uani 1 1 d . . . . .
H6A H 0.857072 0.280847 -0.086671 0.045 Uiso 1 1 calc R U . . .
C7 C 0.7064(6) 0.2142(6) -0.0139(5) 0.0307(12) Uani 1 1 d . . . . .
H7A H 0.737331 0.151883 -0.058429 0.037 Uiso 1 1 calc R U . . .
C8 C 0.2146(6) 0.1829(5) -0.0936(4) 0.0218(10) Uani 1 1 d . . . . .
C9 C 0.1505(6) 0.3131(5) -0.0697(5) 0.0243(11) Uani 1 1 d . . . . .
C10 C 0.0558(6) 0.4352(6) -0.1465(5) 0.0277(12) Uani 1 1 d . . . . .
H10A H 0.025492 0.511473 -0.118235 0.033 Uiso 1 1 calc R U . . .
C11 C 0.0004(6) 0.4623(6) -0.2547(5) 0.0296(12) Uani 1 1 d . . . . .
H11A H -0.062324 0.553723 -0.289006 0.036 Uiso 1 1 calc R U . . .
C12 C 0.0224(7) 0.3757(6) -0.3217(5) 0.0347(13) Uani 1 1 d . . . . .
H12A H -0.027579 0.414374 -0.394817 0.042 Uiso 1 1 calc R U . . .
C13 C 0.1096(7) 0.2389(6) -0.2924(5) 0.0319(13) Uani 1 1 d . . . . .
H13A H 0.114049 0.195921 -0.349766 0.038 Uiso 1 1 calc R U . . .
C14 C 0.1911(6) 0.1558(6) -0.1925(5) 0.0272(12) Uani 1 1 d . . . . .
H14A H 0.239685 0.063792 -0.191152 0.033 Uiso 1 1 calc R U . . .
C15 C 0.0597(6) 0.1871(5) 0.3345(4) 0.0242(11) Uani 1 1 d . . . . .
C16 C 0.0291(6) 0.1125(6) 0.2670(5) 0.0276(12) Uani 1 1 d . . . . .
C17 C -0.0946(7) 0.0830(6) 0.2780(6) 0.0362(14) Uani 1 1 d . . . . .
H17A H -0.104535 0.044572 0.221215 0.043 Uiso 1 1 calc R U . . .
C18 C -0.2040(7) 0.1001(7) 0.3569(6) 0.0407(15) Uani 1 1 d . . . . .
H18A H -0.275187 0.069588 0.346961 0.049 Uiso 1 1 calc R U . . .
C19 C -0.2260(7) 0.1550(7) 0.4485(6) 0.0432(16) Uani 1 1 d . . . . .
H19A H -0.307154 0.154676 0.494806 0.052 Uiso 1 1 calc R U . . .
C20 C -0.1401(7) 0.2107(6) 0.4791(6) 0.0403(15) Uani 1 1 d . . . . .
H20A H -0.169151 0.241311 0.545925 0.048 Uiso 1 1 calc R U . . .
C21 C -0.0208(6) 0.2279(6) 0.4277(5) 0.0306(12) Uani 1 1 d . . . . .
H21A H 0.013921 0.275932 0.460812 0.037 Uiso 1 1 calc R U . . .
C22 C 0.5311(6) -0.1226(6) 0.3680(5) 0.0248(11) Uani 1 1 d . . . . .
C23 C 0.5030(6) -0.1856(5) 0.2880(5) 0.0244(11) Uani 1 1 d . . . . .
C24 C 0.5440(7) -0.3233(6) 0.3080(5) 0.0348(13) Uani 1 1 d . . . . .
H24A H 0.522299 -0.347071 0.245244 0.042 Uiso 1 1 calc R U . . .
C25 C 0.6104(7) -0.4306(6) 0.4028(6) 0.0394(15) Uani 1 1 d . . . . .
H25A H 0.625432 -0.515634 0.395622 0.047 Uiso 1 1 calc R U . . .
C26 C 0.6582(7) -0.4317(6) 0.5072(6) 0.0381(14) Uani 1 1 d . . . . .
H26A H 0.6997 -0.516508 0.562703 0.046 Uiso 1 1 calc R U . . .
C27 C 0.6521(7) -0.3236(6) 0.5392(5) 0.0355(14) Uani 1 1 d . . . . .
H27A H 0.689635 -0.344367 0.614757 0.043 Uiso 1 1 calc R U . . .
C28 C 0.5999(6) -0.1892(6) 0.4783(5) 0.0310(13) Uani 1 1 d . . . . .
H28A H 0.612411 -0.133223 0.517122 0.037 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Er1 O5 2.281(4) . ?
Er1 O8 2.295(4) . ?
Er1 O6 2.310(4) . ?
Er1 O7 2.311(4) . ?
Er1 O4 2.328(4) . ?
Er1 O2 2.341(4) . ?
Er1 O1 2.385(4) . ?
Er1 O3 2.389(3) . ?
O1 C1 1.336(6) . ?
O1 H1 1.0575 . ?
O2 C2 1.265(6) . ?
O3 C8 1.324(6) . ?
O3 H2 0.7491 . ?
O4 C9 1.285(6) . ?
O5 C15 1.294(6) . ?
O6 C16 1.273(7) . ?
O7 C22 1.287(7) . ?
O8 C23 1.283(6) . ?
C1 C7 1.380(8) . ?
C1 C2 1.468(7) . ?
C2 C3 1.432(7) . ?
C3 C4 1.359(8) . ?
C3 H3A 0.95 . ?
C4 C5 1.404(9) . ?
C4 H4A 0.95 . ?
C5 C6 1.358(9) . ?
C5 H5A 0.95 . ?
C6 C7 1.406(8) . ?
C6 H6A 0.95 . ?
C7 H7A 0.95 . ?
C8 C14 1.387(7) . ?
C8 C9 1.457(7) . ?
C9 C10 1.417(8) . ?
C10 C11 1.372(8) . ?
C10 H10A 0.95 . ?
C11 C12 1.393(8) . ?
C11 H11A 0.95 . ?
C12 C13 1.384(8) . ?
C12 H12A 0.95 . ?
C13 C14 1.379(8) . ?
C13 H13A 0.95 . ?
C14 H14A 0.95 . ?
C15 C21 1.405(8) . ?
C15 C16 1.474(7) . ?
C16 C17 1.408(8) . ?
C17 C18 1.380(9) . ?
C17 H17A 0.95 . ?
C18 C19 1.386(10) . ?
C18 H18A 0.95 . ?
C19 C20 1.398(10) . ?
C19 H19A 0.95 . ?
C20 C21 1.366(8) . ?
C20 H20A 0.95 . ?
C21 H21A 0.95 . ?
C22 C28 1.409(8) . ?
C22 C23 1.473(7) . ?
C23 C24 1.402(8) . ?
C24 C25 1.383(9) . ?
C24 H24A 0.95 . ?
C25 C26 1.391(9) . ?
C25 H25A 0.95 . ?
C26 C27 1.377(9) . ?
C26 H26A 0.95 . ?
C27 C28 1.388(9) . ?
C27 H27A 0.95 . ?
C28 H28A 0.95 . ?

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
O5 Er1 O8 120.81(13) . . ?
O5 Er1 O6 67.38(13) . . ?
O8 Er1 O6 79.47(14) . . ?
O5 Er1 O7 80.77(14) . . ?
O8 Er1 O7 67.02(13) . . ?
O6 Er1 O7 111.04(15) . . ?
O5 Er1 O4 88.97(14) . . ?
O8 Er1 O4 136.82(13) . . ?
O6 Er1 O4 85.53(15) . . ?
O7 Er1 O4 154.81(14) . . ?
O5 Er1 O2 78.97(13) . . ?
O8 Er1 O2 134.89(13) . . ?
O6 Er1 O2 142.23(14) . . ?
O7 Er1 O2 78.54(14) . . ?
O4 Er1 O2 76.94(13) . . ?
O5 Er1 O1 143.39(13) . . ?
O8 Er1 O1 84.05(13) . . ?
O6 Er1 O1 148.60(13) . . ?
O7 Er1 O1 86.26(14) . . ?
O4 Er1 O1 88.53(13) . . ?
O2 Er1 O1 64.90(12) . . ?
O5 Er1 O3 136.69(13) . . ?
O8 Er1 O3 71.86(12) . . ?
O6 Er1 O3 76.04(13) . . ?
O7 Er1 O3 135.65(13) . . ?
O4 Er1 O3 65.26(12) . . ?
O2 Er1 O3 123.55(12) . . ?
O1 Er1 O3 73.48(12) . . ?
C1 O1 Er1 122.2(3) . . ?
C1 O1 H1 110.3 . . ?
Er1 O1 H1 123.9 . . ?
C2 O2 Er1 124.1(3) . . ?
C8 O3 Er1 121.5(3) . . ?
C8 O3 H2 112.5 . . ?
Er1 O3 H2 126 . . ?
C9 O4 Er1 123.6(3) . . ?
C15 O5 Er1 121.7(3) . . ?
C16 O6 Er1 121.2(3) . . ?
C22 O7 Er1 120.2(3) . . ?
C23 O8 Er1 120.7(3) . . ?
O1 C1 C7 119.9(5) . . ?
O1 C1 C2 111.7(4) . . ?
C7 C1 C2 128.4(5) . . ?
O2 C2 C3 119.7(5) . . ?
O2 C2 C1 116.8(5) . . ?
C3 C2 C1 123.5(5) . . ?
C4 C3 C2 131.2(6) . . ?
C4 C3 H3A 114.4 . . ?
C2 C3 H3A 114.4 . . ?
C3 C4 C5 129.7(6) . . ?
C3 C4 H4A 115.2 . . ?
C5 C4 H4A 115.2 . . ?
C6 C5 C4 127.8(6) . . ?
C6 C5 H5A 116.1 . . ?
C4 C5 H5A 116.1 . . ?
C5 C6 C7 129.2(6) . . ?
C5 C6 H6A 115.4 . . ?
C7 C6 H6A 115.4 . . ?
C1 C7 C6 129.9(5) . . ?
C1 C7 H7A 115.1 . . ?
C6 C7 H7A 115.1 . . ?
O3 C8 C14 120.4(5) . . ?
O3 C8 C9 113.1(4) . . ?
C14 C8 C9 126.5(5) . . ?
O4 C9 C10 118.7(5) . . ?
O4 C9 C8 116.2(5) . . ?
C10 C9 C8 125.1(5) . . ?
C11 C10 C9 131.2(5) . . ?
C11 C10 H10A 114.4 . . ?
C9 C10 H10A 114.4 . . ?
C10 C11 C12 129.6(6) . . ?
C10 C11 H11A 115.2 . . ?
C12 C11 H11A 115.2 . . ?
C13 C12 C11 126.6(6) . . ?
C13 C12 H12A 116.7 . . ?
C11 C12 H12A 116.7 . . ?
C14 C13 C12 129.6(6) . . ?
C14 C13 H13A 115.2 . . ?
C12 C13 H13A 115.2 . . ?
C13 C14 C8 131.3(5) . . ?
C13 C14 H14A 114.4 . . ?
C8 C14 H14A 114.4 . . ?
O5 C15 C21 119.9(5) . . ?
O5 C15 C16 114.4(5) . . ?
C21 C15 C16 125.6(5) . . ?
O6 C16 C17 119.8(5) . . ?
O6 C16 C15 115.0(5) . . ?
C17 C16 C15 125.2(5) . . ?
C18 C17 C16 131.1(6) . . ?
C18 C17 H17A 114.4 . . ?
C16 C17 H17A 114.4 . . ?
C17 C18 C19 130.0(6) . . ?
C17 C18 H18A 115 . . ?
C19 C18 H18A 115 . . ?
C18 C19 C20 126.1(6) . . ?
C18 C19 H19A 116.9 . . ?
C20 C19 H19A 116.9 . . ?
C21 C20 C19 130.0(6) . . ?
C21 C20 H20A 115 . . ?
C19 C20 H20A 115 . . ?
C20 C21 C15 131.4(6) . . ?
C20 C21 H21A 114.3 . . ?
C15 C21 H21A 114.3 . . ?
O7 C22 C28 119.4(5) . . ?
O7 C22 C23 114.4(5) . . ?
C28 C22 C23 126.2(5) . . ?
O8 C23 C24 119.7(5) . . ?
O8 C23 C22 114.8(5) . . ?
C24 C23 C22 125.5(5) . . ?
C25 C24 C23 131.4(6) . . ?
C25 C24 H24A 114.3 . . ?
C23 C24 H24A 114.3 . . ?
C24 C25 C26 129.2(6) . . ?
C24 C25 H25A 115.4 . . ?
C26 C25 H25A 115.4 . . ?
C27 C26 C25 127.2(6) . . ?
C27 C26 H26A 116.4 . . ?
C25 C26 H26A 116.4 . . ?
C26 C27 C28 130.2(6) . . ?
C26 C27 H27A 114.9 . . ?
C28 C27 H27A 114.9 . . ?
C27 C28 C22 130.1(6) . . ?
C27 C28 H28A 114.9 . . ?
C22 C28 H28A 114.9 . . ?

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
O1 H1 O3 1.06 1.44 2.469(5) 163.7 2_655 yes
O3 H2 O1 0.75 1.73 2.469(5) 168 2_655 yes
C10 H10A O4 0.95 2.62 3.453(7) 146.9 2_565 yes
C14 H14A O1 0.95 2.54 3.213(7) 128.2 2_655 yes
C28 H28A O7 0.95 2.56 3.390(7) 146.1 2_656 yes


# END of CIF
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_2Yb_296K
_database_code_depnum_ccdc_archive 'CCDC 2420870'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2025-02-01 deposited with the CCDC.	2025-07-11 downloaded from the CCDC.
;

_audit_creation_date             2019-11-25T21:21:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C28 H21 O8 Yb'
_chemical_formula_sum            'C28 H21 O8 Yb'
_chemical_formula_weight         658.49

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0839(4)
_cell_length_b                   11.5409(5)
_cell_length_c                   12.1372(5)
_cell_angle_alpha                73.3888(14)
_cell_angle_beta                 84.9290(14)
_cell_angle_gamma                64.9723(13)
_cell_volume                     1225.59(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9971
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      33.34

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_F_000             646
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71095   10.092   11.553   12.145   73.371   84.920   64.981
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.5135
_exptl_absorpt_correction_T_max  0.7468
_shelx_estimated_absorpt_T_min   0.512
_shelx_estimated_absorpt_T_max   0.654

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX3 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_number            25749
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.285
_diffrn_reflns_theta_max         34.348
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.849
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.849
_reflns_Friedel_coverage         0
_reflns_number_total             8722
_reflns_number_gt                8017
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+0.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8722
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0222
_refine_ls_wR_factor_ref         0.0478
_refine_ls_wR_factor_gt          0.0465
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.08

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.385 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.32654(2) 0.12319(2) 0.16950(2) 0.02573(3) Uani 1 1 d . . . . .
O1 O 0.54009(14) 0.11772(12) 0.06736(12) 0.0293(3) Uani 1 1 d . . . . .
H1 H 0.622331 0.031165 0.048296 0.035 Uiso 0.5 1 d R U P . .
O2 O 0.40809(15) 0.27795(14) 0.18675(13) 0.0358(3) Uani 1 1 d . . . . .
O3 O 0.30112(14) 0.08686(12) -0.00880(11) 0.0284(2) Uani 1 1 d . . . . .
H2 H 0.339939 0.021759 -0.02402 0.034 Uiso 0.5 1 d R U P . .
O4 O 0.18671(16) 0.31345(13) 0.03047(12) 0.0366(3) Uani 1 1 d . . . . .
O5 O 0.17477(15) 0.21179(15) 0.30156(13) 0.0367(3) Uani 1 1 d . . . . .
O6 O 0.12567(18) 0.07583(18) 0.19197(15) 0.0482(4) Uani 1 1 d . . . . .
O7 O 0.47832(18) 0.00732(14) 0.33004(13) 0.0409(3) Uani 1 1 d . . . . .
O8 O 0.43375(17) -0.10018(14) 0.19058(12) 0.0382(3) Uani 1 1 d . . . . .
C1 C 0.5935(2) 0.20703(18) 0.06101(16) 0.0294(3) Uani 1 1 d . . . . .
C2 C 0.5159(2) 0.29330(18) 0.13508(17) 0.0314(4) Uani 1 1 d . . . . .
C3 C 0.5579(3) 0.3902(2) 0.1534(2) 0.0459(5) Uani 1 1 d . . . . .
H3A H 0.504841 0.432079 0.208227 0.055 Uiso 1 1 calc R U . . .
C4 C 0.6627(3) 0.4315(3) 0.1039(3) 0.0579(7) Uani 1 1 d . . . . .
H4A H 0.668889 0.497771 0.129494 0.069 Uiso 1 1 calc R U . . .
C5 C 0.7620(3) 0.3900(3) 0.0210(3) 0.0634(8) Uani 1 1 d . . . . .
H5A H 0.822797 0.433985 -0.003053 0.076 Uiso 1 1 calc R U . . .
C6 C 0.7812(3) 0.2926(3) -0.0294(3) 0.0572(7) Uani 1 1 d . . . . .
H6A H 0.853598 0.278689 -0.083388 0.069 Uiso 1 1 calc R U . . .
C7 C 0.7060(2) 0.2103(2) -0.0107(2) 0.0425(5) Uani 1 1 d . . . . .
H7A H 0.737367 0.148765 -0.053373 0.051 Uiso 1 1 calc R U . . .
C8 C 0.21416(18) 0.18351(17) -0.09239(15) 0.0253(3) Uani 1 1 d . . . . .
C9 C 0.1509(2) 0.31283(18) -0.06712(16) 0.0282(3) Uani 1 1 d . . . . .
C10 C 0.0549(2) 0.43332(19) -0.14276(18) 0.0358(4) Uani 1 1 d . . . . .
H10A H 0.025355 0.507059 -0.1145 0.043 Uiso 1 1 calc R U . . .
C11 C -0.0023(2) 0.4607(2) -0.2503(2) 0.0428(5) Uani 1 1 d . . . . .
H11A H -0.065267 0.549084 -0.282523 0.051 Uiso 1 1 calc R U . . .
C12 C 0.0199(3) 0.3757(2) -0.3185(2) 0.0476(5) Uani 1 1 d . . . . .
H12A H -0.028875 0.414036 -0.390171 0.057 Uiso 1 1 calc R U . . .
C13 C 0.1060(3) 0.2417(2) -0.29106(19) 0.0443(5) Uani 1 1 d . . . . .
H13A H 0.108376 0.200608 -0.347379 0.053 Uiso 1 1 calc R U . . .
C14 C 0.1902(2) 0.1580(2) -0.19197(17) 0.0340(4) Uani 1 1 d . . . . .
H14A H 0.239023 0.069425 -0.192393 0.041 Uiso 1 1 calc R U . . .
C15 C 0.0624(2) 0.18746(19) 0.33277(16) 0.0320(4) Uani 1 1 d . . . . .
C16 C 0.0324(2) 0.1112(2) 0.26676(18) 0.0358(4) Uani 1 1 d . . . . .
C17 C -0.0890(3) 0.0788(3) 0.2793(2) 0.0530(6) Uani 1 1 d . . . . .
H17A H -0.09596 0.037217 0.226108 0.064 Uiso 1 1 calc R U . . .
C18 C -0.1990(3) 0.0982(3) 0.3568(3) 0.0618(7) Uani 1 1 d . . . . .
H18A H -0.268605 0.068301 0.347577 0.074 Uiso 1 1 calc R U . . .
C19 C -0.2215(3) 0.1556(3) 0.4462(3) 0.0657(8) Uani 1 1 d . . . . .
H19A H -0.3001 0.154519 0.492125 0.079 Uiso 1 1 calc R U . . .
C20 C -0.1406(3) 0.2141(3) 0.4751(2) 0.0589(7) Uani 1 1 d . . . . .
H20A H -0.172427 0.24782 0.538337 0.071 Uiso 1 1 calc R U . . .
C21 C -0.0190(3) 0.2303(2) 0.4241(2) 0.0450(5) Uani 1 1 d . . . . .
H21A H 0.014331 0.27778 0.456031 0.054 Uiso 1 1 calc R U . . .
C22 C 0.5259(2) -0.11917(19) 0.36684(16) 0.0309(4) Uani 1 1 d . . . . .
C23 C 0.4994(2) -0.18152(19) 0.28573(16) 0.0306(4) Uani 1 1 d . . . . .
C24 C 0.5395(3) -0.3180(2) 0.3040(2) 0.0478(5) Uani 1 1 d . . . . .
H24A H 0.516397 -0.340403 0.242834 0.057 Uiso 1 1 calc R U . . .
C25 C 0.6078(3) -0.4245(2) 0.3982(3) 0.0585(7) Uani 1 1 d . . . . .
H25A H 0.624037 -0.507316 0.39041 0.07 Uiso 1 1 calc R U . . .
C26 C 0.6558(3) -0.4261(3) 0.5027(2) 0.0582(7) Uani 1 1 d . . . . .
H26A H 0.696992 -0.508747 0.556469 0.07 Uiso 1 1 calc R U . . .
C27 C 0.6494(3) -0.3193(2) 0.5359(2) 0.0474(5) Uani 1 1 d . . . . .
H27A H 0.687085 -0.339821 0.609706 0.057 Uiso 1 1 calc R U . . .
C28 C 0.5954(2) -0.1865(2) 0.47602(19) 0.0408(5) Uani 1 1 d . . . . .
H28A H 0.607188 -0.132316 0.514628 0.049 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O5 2.2663(13) . ?
Yb1 O8 2.2789(14) . ?
Yb1 O6 2.2869(15) . ?
Yb1 O7 2.2876(14) . ?
Yb1 O4 2.3108(14) . ?
Yb1 O2 2.3232(13) . ?
Yb1 O3 2.3733(12) . ?
Yb1 O1 2.3740(12) . ?
O1 C1 1.332(2) . ?
O1 H1 1.066 . ?
O2 C2 1.259(2) . ?
O3 C8 1.313(2) . ?
O3 H2 0.7547 . ?
O4 C9 1.271(2) . ?
O5 C15 1.280(2) . ?
O6 C16 1.269(3) . ?
O7 C22 1.278(2) . ?
O8 C23 1.282(2) . ?
C1 C7 1.375(3) . ?
C1 C2 1.463(3) . ?
C2 C3 1.428(3) . ?
C3 C4 1.363(3) . ?
C3 H3A 0.93 . ?
C4 C5 1.392(4) . ?
C4 H4A 0.93 . ?
C5 C6 1.365(4) . ?
C5 H5A 0.93 . ?
C6 C7 1.407(3) . ?
C6 H6A 0.93 . ?
C7 H7A 0.93 . ?
C8 C14 1.386(2) . ?
C8 C9 1.466(2) . ?
C9 C10 1.415(3) . ?
C10 C11 1.371(3) . ?
C10 H10A 0.93 . ?
C11 C12 1.394(3) . ?
C11 H11A 0.93 . ?
C12 C13 1.371(3) . ?
C12 H12A 0.93 . ?
C13 C14 1.386(3) . ?
C13 H13A 0.93 . ?
C14 H14A 0.93 . ?
C15 C21 1.398(3) . ?
C15 C16 1.476(3) . ?
C16 C17 1.409(3) . ?
C17 C18 1.375(4) . ?
C17 H17A 0.93 . ?
C18 C19 1.382(5) . ?
C18 H18A 0.93 . ?
C19 C20 1.377(4) . ?
C19 H19A 0.93 . ?
C20 C21 1.384(3) . ?
C20 H20A 0.93 . ?
C21 H21A 0.93 . ?
C22 C28 1.402(3) . ?
C22 C23 1.474(3) . ?
C23 C24 1.404(3) . ?
C24 C25 1.382(3) . ?
C24 H24A 0.93 . ?
C25 C26 1.391(4) . ?
C25 H25A 0.93 . ?
C26 C27 1.377(4) . ?
C26 H26A 0.93 . ?
C27 C28 1.379(3) . ?
C27 H27A 0.93 . ?
C28 H28A 0.93 . ?

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
O5 Yb1 O8 121.93(5) . . ?
O5 Yb1 O6 67.76(5) . . ?
O8 Yb1 O6 79.08(6) . . ?
O5 Yb1 O7 80.55(5) . . ?
O8 Yb1 O7 67.36(5) . . ?
O6 Yb1 O7 109.74(6) . . ?
O5 Yb1 O4 87.72(5) . . ?
O8 Yb1 O4 137.19(5) . . ?
O6 Yb1 O4 86.27(6) . . ?
O7 Yb1 O4 154.37(5) . . ?
O5 Yb1 O2 78.27(5) . . ?
O8 Yb1 O2 134.74(5) . . ?
O6 Yb1 O2 142.53(5) . . ?
O7 Yb1 O2 78.56(5) . . ?
O4 Yb1 O2 76.77(5) . . ?
O5 Yb1 O3 136.67(5) . . ?
O8 Yb1 O3 71.80(5) . . ?
O6 Yb1 O3 76.54(5) . . ?
O7 Yb1 O3 136.19(5) . . ?
O4 Yb1 O3 65.70(4) . . ?
O2 Yb1 O3 123.51(5) . . ?
O5 Yb1 O1 142.94(5) . . ?
O8 Yb1 O1 83.26(5) . . ?
O6 Yb1 O1 148.86(5) . . ?
O7 Yb1 O1 86.33(5) . . ?
O4 Yb1 O1 89.58(5) . . ?
O2 Yb1 O1 65.16(4) . . ?
O3 Yb1 O1 73.65(4) . . ?
C1 O1 Yb1 122.02(11) . . ?
C1 O1 H1 110.3 . . ?
Yb1 O1 H1 124.3 . . ?
C2 O2 Yb1 123.80(11) . . ?
C8 O3 Yb1 121.09(10) . . ?
C8 O3 H2 113.3 . . ?
Yb1 O3 H2 125.6 . . ?
C9 O4 Yb1 123.52(11) . . ?
C15 O5 Yb1 121.51(12) . . ?
C16 O6 Yb1 121.15(13) . . ?
C22 O7 Yb1 120.85(12) . . ?
C23 O8 Yb1 120.56(12) . . ?
O1 C1 C7 119.96(17) . . ?
O1 C1 C2 111.44(15) . . ?
C7 C1 C2 128.59(17) . . ?
O2 C2 C3 119.07(17) . . ?
O2 C2 C1 117.19(16) . . ?
C3 C2 C1 123.72(18) . . ?
C4 C3 C2 130.7(2) . . ?
C4 C3 H3A 114.6 . . ?
C2 C3 H3A 114.6 . . ?
C3 C4 C5 130.1(2) . . ?
C3 C4 H4A 115 . . ?
C5 C4 H4A 115 . . ?
C6 C5 C4 127.9(2) . . ?
C6 C5 H5A 116 . . ?
C4 C5 H5A 116 . . ?
C5 C6 C7 128.8(2) . . ?
C5 C6 H6A 115.6 . . ?
C7 C6 H6A 115.6 . . ?
C1 C7 C6 129.9(2) . . ?
C1 C7 H7A 115 . . ?
C6 C7 H7A 115 . . ?
O3 C8 C14 120.38(16) . . ?
O3 C8 C9 113.13(15) . . ?
C14 C8 C9 126.49(17) . . ?
O4 C9 C10 119.26(17) . . ?
O4 C9 C8 116.06(16) . . ?
C10 C9 C8 124.68(17) . . ?
C11 C10 C9 131.44(19) . . ?
C11 C10 H10A 114.3 . . ?
C9 C10 H10A 114.3 . . ?
C10 C11 C12 129.6(2) . . ?
C10 C11 H11A 115.2 . . ?
C12 C11 H11A 115.2 . . ?
C13 C12 C11 126.8(2) . . ?
C13 C12 H12A 116.6 . . ?
C11 C12 H12A 116.6 . . ?
C12 C13 C14 129.7(2) . . ?
C12 C13 H13A 115.1 . . ?
C14 C13 H13A 115.1 . . ?
C8 C14 C13 131.22(19) . . ?
C8 C14 H14A 114.4 . . ?
C13 C14 H14A 114.4 . . ?
O5 C15 C21 120.12(19) . . ?
O5 C15 C16 114.48(17) . . ?
C21 C15 C16 125.39(19) . . ?
O6 C16 C17 119.6(2) . . ?
O6 C16 C15 114.73(17) . . ?
C17 C16 C15 125.6(2) . . ?
C18 C17 C16 130.9(3) . . ?
C18 C17 H17A 114.5 . . ?
C16 C17 H17A 114.5 . . ?
C17 C18 C19 129.6(3) . . ?
C17 C18 H18A 115.2 . . ?
C19 C18 H18A 115.2 . . ?
C20 C19 C18 127.3(2) . . ?
C20 C19 H19A 116.3 . . ?
C18 C19 H19A 116.3 . . ?
C19 C20 C21 129.7(3) . . ?
C19 C20 H20A 115.2 . . ?
C21 C20 H20A 115.2 . . ?
C20 C21 C15 131.1(2) . . ?
C20 C21 H21A 114.4 . . ?
C15 C21 H21A 114.4 . . ?
O7 C22 C28 120.29(18) . . ?
O7 C22 C23 114.07(17) . . ?
C28 C22 C23 125.64(18) . . ?
O8 C23 C24 119.13(18) . . ?
O8 C23 C22 114.79(16) . . ?
C24 C23 C22 126.08(18) . . ?
C25 C24 C23 130.6(2) . . ?
C25 C24 H24A 114.7 . . ?
C23 C24 H24A 114.7 . . ?
C24 C25 C26 129.5(2) . . ?
C24 C25 H25A 115.3 . . ?
C26 C25 H25A 115.3 . . ?
C27 C26 C25 127.5(2) . . ?
C27 C26 H26A 116.3 . . ?
C25 C26 H26A 116.3 . . ?
C26 C27 C28 129.6(2) . . ?
C26 C27 H27A 115.2 . . ?
C28 C27 H27A 115.2 . . ?
C27 C28 C22 131.0(2) . . ?
C27 C28 H28A 114.5 . . ?
C22 C28 H28A 114.5 . . ?

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
O1 H1 O3 1.07 1.45 2.4905(17) 163.9 2_655 yes
O3 H2 O1 0.75 1.75 2.4905(17) 167.7 2_655 yes
C10 H10A O4 0.93 2.64 3.464(2) 147.8 2_565 yes
C14 H14A O1 0.93 2.57 3.235(2) 129.2 2_655 yes
C28 H28A O7 0.93 2.57 3.398(3) 148.8 2_656 yes


# END of CIF
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_2Yb_100K
_database_code_depnum_ccdc_archive 'CCDC 2420869'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2025-02-01 deposited with the CCDC.	2025-07-11 downloaded from the CCDC.
;

_audit_creation_date             2020-03-12T08:15:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C28 H21 O8 Yb'
_chemical_formula_sum            'C28 H21 O8 Yb'
_chemical_formula_weight         658.49

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0295(4)
_cell_length_b                   11.4586(4)
_cell_length_c                   12.1143(5)
_cell_angle_alpha                73.3230(10)
_cell_angle_beta                 84.9470(10)
_cell_angle_gamma                64.8260(10)
_cell_volume                     1206.07(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9230
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      33.12

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_F_000             646
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71085   10.036   11.463   12.120   73.306   84.928   64.813
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.3528
_exptl_absorpt_correction_T_max  0.7465
_shelx_estimated_absorpt_T_min   0.385
_shelx_estimated_absorpt_T_max   0.479

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX3 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_number            25152
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.604
_diffrn_reflns_theta_max         33.176
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.916
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.916
_reflns_Friedel_coverage         0
_reflns_number_total             8446
_reflns_number_gt                8006
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8446
_refine_ls_number_parameters     341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.029
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0557
_refine_ls_wR_factor_gt          0.0548
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.913
_refine_diff_density_min         -1.782
_refine_diff_density_rms         0.135

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.385 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.32778(2) 0.12319(2) 0.16964(2) 0.01150(3) Uani 1 1 d . . . . .
O1 O 0.53987(18) 0.11965(16) 0.06600(15) 0.0140(3) Uani 1 1 d . . . . .
H1 H 0.579(8) 0.074(7) 0.050(6) 0.017 Uiso 0.47(5) 1 d . U P . .
O2 O 0.40752(17) 0.28036(16) 0.18645(14) 0.0169(3) Uani 1 1 d . . . . .
O3 O 0.30249(16) 0.08521(15) -0.00814(13) 0.0132(3) Uani 1 1 d . . . . .
H2 H 0.357(6) 0.008(6) -0.034(5) 0.016 Uiso 0.53(5) 1 d . U P . .
O4 O 0.18549(18) 0.31446(15) 0.03014(14) 0.0177(3) Uani 1 1 d . . . . .
O5 O 0.17567(17) 0.21100(16) 0.30304(14) 0.0177(3) Uani 1 1 d . . . . .
O6 O 0.12529(18) 0.07617(19) 0.19032(16) 0.0242(4) Uani 1 1 d . . . . .
O7 O 0.48312(18) 0.00723(16) 0.32953(15) 0.0196(3) Uani 1 1 d . . . . .
O8 O 0.43534(18) -0.10223(16) 0.19171(14) 0.0188(3) Uani 1 1 d . . . . .
C1 C 0.5935(2) 0.2097(2) 0.05911(19) 0.0140(4) Uani 1 1 d . . . . .
C2 C 0.5158(2) 0.2963(2) 0.13396(19) 0.0147(4) Uani 1 1 d . . . . .
C3 C 0.5577(3) 0.3941(2) 0.1527(2) 0.0219(5) Uani 1 1 d . . . . .
H3A H 0.503117 0.437089 0.208824 0.026 Uiso 1 1 calc R U . . .
C4 C 0.6636(3) 0.4356(3) 0.1028(3) 0.0278(6) Uani 1 1 d . . . . .
H4A H 0.670851 0.502938 0.129775 0.033 Uiso 1 1 calc R U . . .
C5 C 0.7629(3) 0.3945(3) 0.0184(3) 0.0304(6) Uani 1 1 d . . . . .
H5A H 0.824428 0.440463 -0.006953 0.036 Uiso 1 1 calc R U . . .
C6 C 0.7820(3) 0.2959(3) -0.0321(2) 0.0272(5) Uani 1 1 d . . . . .
H6A H 0.856389 0.281505 -0.087348 0.033 Uiso 1 1 calc R U . . .
C7 C 0.7065(3) 0.2129(2) -0.0133(2) 0.0204(5) Uani 1 1 d . . . . .
H7A H 0.738376 0.149708 -0.057115 0.025 Uiso 1 1 calc R U . . .
C8 C 0.2154(2) 0.1824(2) -0.09266(18) 0.0123(4) Uani 1 1 d . . . . .
C9 C 0.1513(2) 0.3130(2) -0.06796(19) 0.0134(4) Uani 1 1 d . . . . .
C10 C 0.0554(2) 0.4351(2) -0.1454(2) 0.0173(4) Uani 1 1 d . . . . .
H10A H 0.024703 0.511321 -0.116846 0.021 Uiso 1 1 calc R U . . .
C11 C -0.0009(3) 0.4627(2) -0.2537(2) 0.0206(4) Uani 1 1 d . . . . .
H11A H -0.06488 0.554023 -0.28746 0.025 Uiso 1 1 calc R U . . .
C12 C 0.0219(3) 0.3764(3) -0.3218(2) 0.0231(5) Uani 1 1 d . . . . .
H12A H -0.026693 0.415756 -0.395777 0.028 Uiso 1 1 calc R U . . .
C13 C 0.1078(3) 0.2397(2) -0.2926(2) 0.0211(5) Uani 1 1 d . . . . .
H13A H 0.10967 0.196594 -0.349386 0.025 Uiso 1 1 calc R U . . .
C14 C 0.1920(2) 0.1557(2) -0.19199(19) 0.0165(4) Uani 1 1 d . . . . .
H14A H 0.242194 0.064071 -0.191445 0.02 Uiso 1 1 calc R U . . .
C15 C 0.0623(2) 0.1862(2) 0.33337(19) 0.0153(4) Uani 1 1 d . . . . .
C16 C 0.0312(2) 0.1116(2) 0.2661(2) 0.0177(4) Uani 1 1 d . . . . .
C17 C -0.0921(3) 0.0809(3) 0.2770(2) 0.0253(5) Uani 1 1 d . . . . .
H17A H -0.100314 0.040493 0.22098 0.03 Uiso 1 1 calc R U . . .
C18 C -0.2031(3) 0.0993(3) 0.3550(3) 0.0309(6) Uani 1 1 d . . . . .
H18A H -0.275061 0.069589 0.344498 0.037 Uiso 1 1 calc R U . . .
C19 C -0.2250(3) 0.1548(3) 0.4465(3) 0.0325(6) Uani 1 1 d . . . . .
H19A H -0.305895 0.153649 0.493223 0.039 Uiso 1 1 calc R U . . .
C20 C -0.1416(3) 0.2118(3) 0.4771(2) 0.0298(6) Uani 1 1 d . . . . .
H20A H -0.173169 0.244418 0.542994 0.036 Uiso 1 1 calc R U . . .
C21 C -0.0194(3) 0.2284(3) 0.4263(2) 0.0217(5) Uani 1 1 d . . . . .
H21A H 0.015249 0.276443 0.459728 0.026 Uiso 1 1 calc R U . . .
C22 C 0.5297(2) -0.1210(2) 0.36793(19) 0.0152(4) Uani 1 1 d . . . . .
C23 C 0.5014(2) -0.1839(2) 0.28732(19) 0.0146(4) Uani 1 1 d . . . . .
C24 C 0.5417(3) -0.3219(2) 0.3069(2) 0.0236(5) Uani 1 1 d . . . . .
H24A H 0.518812 -0.345494 0.244261 0.028 Uiso 1 1 calc R U . . .
C25 C 0.6093(3) -0.4295(2) 0.4025(3) 0.0285(6) Uani 1 1 d . . . . .
H25A H 0.624635 -0.514764 0.395408 0.034 Uiso 1 1 calc R U . . .
C26 C 0.6579(3) -0.4307(3) 0.5070(2) 0.0291(6) Uani 1 1 d . . . . .
H26A H 0.700065 -0.515662 0.562534 0.035 Uiso 1 1 calc R U . . .
C27 C 0.6518(3) -0.3223(3) 0.5391(2) 0.0237(5) Uani 1 1 d . . . . .
H27A H 0.689193 -0.343037 0.615013 0.028 Uiso 1 1 calc R U . . .
C28 C 0.5997(3) -0.1881(3) 0.4779(2) 0.0208(5) Uani 1 1 d . . . . .
H28A H 0.613447 -0.13238 0.516503 0.025 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O5 2.2682(15) . ?
Yb1 O8 2.2783(16) . ?
Yb1 O7 2.2886(16) . ?
Yb1 O6 2.2894(16) . ?
Yb1 O4 2.3095(16) . ?
Yb1 O2 2.3214(15) . ?
Yb1 O1 2.3639(16) . ?
Yb1 O3 2.3706(15) . ?
O1 C1 1.332(2) . ?
O1 H1 0.58(7) . ?
O2 C2 1.264(2) . ?
O3 C8 1.314(3) . ?
O3 H2 0.95(6) . ?
O4 C9 1.272(3) . ?
O5 C15 1.285(3) . ?
O6 C16 1.278(3) . ?
O7 C22 1.287(3) . ?
O8 C23 1.281(3) . ?
C1 C7 1.378(3) . ?
C1 C2 1.466(3) . ?
C2 C3 1.430(3) . ?
C3 C4 1.369(3) . ?
C3 H3A 0.95 . ?
C4 C5 1.399(4) . ?
C4 H4A 0.95 . ?
C5 C6 1.371(4) . ?
C5 H5A 0.95 . ?
C6 C7 1.410(3) . ?
C6 H6A 0.95 . ?
C7 H7A 0.95 . ?
C8 C14 1.385(3) . ?
C8 C9 1.466(3) . ?
C9 C10 1.422(3) . ?
C10 C11 1.372(3) . ?
C10 H10A 0.95 . ?
C11 C12 1.398(3) . ?
C11 H11A 0.95 . ?
C12 C13 1.382(3) . ?
C12 H12A 0.95 . ?
C13 C14 1.393(3) . ?
C13 H13A 0.95 . ?
C14 H14A 0.95 . ?
C15 C21 1.409(3) . ?
C15 C16 1.471(3) . ?
C16 C17 1.409(3) . ?
C17 C18 1.381(4) . ?
C17 H17A 0.95 . ?
C18 C19 1.387(4) . ?
C18 H18A 0.95 . ?
C19 C20 1.386(4) . ?
C19 H19A 0.95 . ?
C20 C21 1.384(3) . ?
C20 H20A 0.95 . ?
C21 H21A 0.95 . ?
C22 C28 1.406(3) . ?
C22 C23 1.476(3) . ?
C23 C24 1.407(3) . ?
C24 C25 1.388(4) . ?
C24 H24A 0.95 . ?
C25 C26 1.391(4) . ?
C25 H25A 0.95 . ?
C26 C27 1.381(4) . ?
C26 H26A 0.95 . ?
C27 C28 1.385(4) . ?
C27 H27A 0.95 . ?
C28 H28A 0.95 . ?

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
O5 Yb1 O8 121.21(6) . . ?
O5 Yb1 O7 80.58(6) . . ?
O8 Yb1 O7 67.54(6) . . ?
O5 Yb1 O6 68.05(6) . . ?
O8 Yb1 O6 78.94(6) . . ?
O7 Yb1 O6 111.02(7) . . ?
O5 Yb1 O4 88.13(6) . . ?
O8 Yb1 O4 137.06(5) . . ?
O7 Yb1 O4 154.29(6) . . ?
O6 Yb1 O4 85.47(6) . . ?
O5 Yb1 O2 78.22(5) . . ?
O8 Yb1 O2 135.33(6) . . ?
O7 Yb1 O2 78.30(6) . . ?
O6 Yb1 O2 142.27(6) . . ?
O4 Yb1 O2 76.80(6) . . ?
O5 Yb1 O1 143.11(5) . . ?
O8 Yb1 O1 83.96(6) . . ?
O7 Yb1 O1 86.25(6) . . ?
O6 Yb1 O1 148.26(6) . . ?
O4 Yb1 O1 89.20(6) . . ?
O2 Yb1 O1 65.37(5) . . ?
O5 Yb1 O3 136.93(5) . . ?
O8 Yb1 O3 71.59(5) . . ?
O7 Yb1 O3 135.85(5) . . ?
O6 Yb1 O3 75.86(6) . . ?
O4 Yb1 O3 65.85(5) . . ?
O2 Yb1 O3 123.81(5) . . ?
O1 Yb1 O3 73.42(5) . . ?
C1 O1 Yb1 122.35(13) . . ?
C1 O1 H1 114(7) . . ?
Yb1 O1 H1 122(7) . . ?
C2 O2 Yb1 123.49(13) . . ?
C8 O3 Yb1 121.17(12) . . ?
C8 O3 H2 110(3) . . ?
Yb1 O3 H2 129(3) . . ?
C9 O4 Yb1 123.30(13) . . ?
C15 O5 Yb1 121.05(14) . . ?
C16 O6 Yb1 120.76(14) . . ?
C22 O7 Yb1 120.44(14) . . ?
C23 O8 Yb1 120.44(13) . . ?
O1 C1 C7 119.97(19) . . ?
O1 C1 C2 111.26(18) . . ?
C7 C1 C2 128.76(19) . . ?
O2 C2 C3 118.87(19) . . ?
O2 C2 C1 117.17(18) . . ?
C3 C2 C1 123.94(19) . . ?
C4 C3 C2 130.5(2) . . ?
C4 C3 H3A 114.8 . . ?
C2 C3 H3A 114.8 . . ?
C3 C4 C5 130.1(2) . . ?
C3 C4 H4A 115 . . ?
C5 C4 H4A 115 . . ?
C6 C5 C4 127.8(2) . . ?
C6 C5 H5A 116.1 . . ?
C4 C5 H5A 116.1 . . ?
C5 C6 C7 128.9(2) . . ?
C5 C6 H6A 115.5 . . ?
C7 C6 H6A 115.5 . . ?
C1 C7 C6 129.7(2) . . ?
C1 C7 H7A 115.1 . . ?
C6 C7 H7A 115.1 . . ?
O3 C8 C14 120.31(19) . . ?
O3 C8 C9 112.97(18) . . ?
C14 C8 C9 126.7(2) . . ?
O4 C9 C10 119.12(19) . . ?
O4 C9 C8 116.34(19) . . ?
C10 C9 C8 124.54(19) . . ?
C11 C10 C9 131.7(2) . . ?
C11 C10 H10A 114.2 . . ?
C9 C10 H10A 114.2 . . ?
C10 C11 C12 129.5(2) . . ?
C10 C11 H11A 115.2 . . ?
C12 C11 H11A 115.2 . . ?
C13 C12 C11 126.7(2) . . ?
C13 C12 H12A 116.6 . . ?
C11 C12 H12A 116.6 . . ?
C12 C13 C14 129.5(2) . . ?
C12 C13 H13A 115.3 . . ?
C14 C13 H13A 115.3 . . ?
C8 C14 C13 131.3(2) . . ?
C8 C14 H14A 114.4 . . ?
C13 C14 H14A 114.4 . . ?
O5 C15 C21 119.5(2) . . ?
O5 C15 C16 114.97(19) . . ?
C21 C15 C16 125.5(2) . . ?
O6 C16 C17 119.4(2) . . ?
O6 C16 C15 114.78(19) . . ?
C17 C16 C15 125.8(2) . . ?
C18 C17 C16 131.1(3) . . ?
C18 C17 H17A 114.5 . . ?
C16 C17 H17A 114.5 . . ?
C17 C18 C19 129.5(2) . . ?
C17 C18 H18A 115.2 . . ?
C19 C18 H18A 115.2 . . ?
C20 C19 C18 127.0(2) . . ?
C20 C19 H19A 116.5 . . ?
C18 C19 H19A 116.5 . . ?
C21 C20 C19 129.8(3) . . ?
C21 C20 H20A 115.1 . . ?
C19 C20 H20A 115.1 . . ?
C20 C21 C15 130.9(2) . . ?
C20 C21 H21A 114.6 . . ?
C15 C21 H21A 114.6 . . ?
O7 C22 C28 120.0(2) . . ?
O7 C22 C23 113.91(19) . . ?
C28 C22 C23 126.1(2) . . ?
O8 C23 C24 119.3(2) . . ?
O8 C23 C22 114.97(19) . . ?
C24 C23 C22 125.7(2) . . ?
C25 C24 C23 130.8(2) . . ?
C25 C24 H24A 114.6 . . ?
C23 C24 H24A 114.6 . . ?
C24 C25 C26 129.4(2) . . ?
C24 C25 H25A 115.3 . . ?
C26 C25 H25A 115.3 . . ?
C27 C26 C25 127.3(2) . . ?
C27 C26 H26A 116.4 . . ?
C25 C26 H26A 116.4 . . ?
C26 C27 C28 130.1(2) . . ?
C26 C27 H27A 114.9 . . ?
C28 C27 H27A 114.9 . . ?
C27 C28 C22 130.4(2) . . ?
C27 C28 H28A 114.8 . . ?
C22 C28 H28A 114.8 . . ?

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
O1 H1 O3 0.58(7) 1.89(7) 2.468(2) 174(9) 2_655 yes
O3 H2 O1 0.95(6) 1.52(6) 2.468(2) 173(5) 2_655 yes
C10 H10A O4 0.95 2.6 3.439(3) 147.3 2_565 yes
C14 H14A O1 0.95 2.52 3.202(3) 128.8 2_655 yes
C28 H28A O7 0.95 2.55 3.375(3) 145.2 2_656 yes


# END of CIF
_exptl_crystal_preparation       'Magnetic properties'
