#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:13:24 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302621 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/92/7719226.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7719226
loop_
_publ_author_name
'Boltkov, Evgeny D.'
'Buzoverov, Mikhail E.'
'Lermontova, Elmira Kh'
'Belousov, Yury A.'
'Steshenko, Dmitry A.'
'Gontcharenko, Victoria E.'
'Glazunova, Tatyana Yu'
_publ_section_title
;
 The miracle of self-assembly: a journey of the
 {Ln₆F₈} core in the world of lanthanides.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12503
_journal_page_last               12515
_journal_paper_doi               10.1039/d5dt01105a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C14 H7 F25 K O17 Yb3'
_chemical_formula_sum            'C14 H7 F25 K O17 Yb3'
_chemical_formula_weight         1480.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-06-16 deposited with the CCDC.	2025-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                107.4030(10)
_cell_angle_beta                 108.1910(10)
_cell_angle_gamma                104.197(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6426(6)
_cell_length_b                   12.2776(6)
_cell_length_c                   14.2779(7)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.544
_cell_measurement_theta_min      2.678
_cell_volume                     1716.24(15)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28088
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.589
_diffrn_reflns_theta_min         2.162
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    8.432
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.865
_exptl_crystal_description       block
_exptl_crystal_F_000             1362
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.973
_refine_diff_density_min         -2.003
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         10452
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0190P)²+7.1232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0611
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9512
_reflns_number_total             10452
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01105a2.cif
_cod_data_source_block           t_a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7719222--7719228.cif.'
_cod_database_code               7719226
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.133
_shelx_estimated_absorpt_t_max   0.431
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.89256(2) 0.49256(2) 1.14680(2) 0.00861(4) Uani 1 1 d . . . . .
Yb2 Yb 1.23028(2) 0.57910(2) 1.15445(2) 0.00900(4) Uani 1 1 d . . . . .
Yb3 Yb 1.01445(2) 0.74276(2) 1.04380(2) 0.00876(4) Uani 1 1 d . . . . .
K1 K 1.60580(9) 0.56984(9) 1.24578(8) 0.01838(17) Uani 1 1 d . . . . .
F01 F 1.0514(2) 0.4254(2) 1.11944(18) 0.0109(4) Uani 1 1 d . . . . .
F02 F 1.1683(2) 0.6523(2) 1.02819(18) 0.0122(4) Uani 1 1 d . . . . .
F03 F 1.0686(2) 0.6468(2) 1.16064(18) 0.0108(4) Uani 1 1 d . . . . .
F04 F 1.1495(2) 0.4320(2) 0.98635(18) 0.0118(4) Uani 1 1 d . . . . .
F1B F 1.1459(9) 0.5962(7) 1.5268(8) 0.0257(18) Uiso 0.49 1 d D . P A 2
F2B F 1.2655(8) 0.7685(6) 1.5399(7) 0.046(2) Uiso 0.49 1 d D . P A 2
F3B F 1.3304(6) 0.6144(6) 1.5238(5) 0.0282(15) Uiso 0.49 1 d D . P A 2
F1A F 1.1527(9) 0.5748(8) 1.5185(7) 0.0321(10) Uani 0.51 1 d D . P A 1
F2A F 1.2192(7) 0.7624(5) 1.5287(5) 0.0321(10) Uani 0.51 1 d D . P A 1
F3A F 1.3509(5) 0.6686(7) 1.5376(4) 0.0321(10) Uani 0.51 1 d D . P A 1
F4A F 0.7882(8) -0.0017(6) 1.1046(7) 0.0231(9) Uani 0.52 1 d D . P B 1
F5A F 0.7362(6) 0.1271(5) 1.2100(4) 0.0231(9) Uani 0.52 1 d D . P B 1
F6A F 0.6255(5) 0.0447(6) 1.0374(5) 0.0231(9) Uani 0.52 1 d D . P B 1
F4B F 0.7936(9) 0.0082(7) 1.1274(6) 0.0182(16) Uiso 0.48 1 d D . P B 2
F5B F 0.6925(7) 0.1237(7) 1.1827(5) 0.0306(17) Uiso 0.48 1 d D . P B 2
F6B F 0.6379(6) 0.0326(6) 1.0121(4) 0.0230(16) Uiso 0.48 1 d D . P B 2
F7 F 1.3243(3) 0.1535(3) 1.1605(3) 0.0454(10) Uani 1 1 d . . . . .
F8 F 1.3730(3) 0.2999(4) 1.3113(3) 0.0438(9) Uani 1 1 d . . . . .
F9 F 1.4883(3) 0.3207(3) 1.2230(2) 0.0279(6) Uani 1 1 d . . . . .
F10 F 1.5999(3) 0.6390(3) 0.9880(3) 0.0328(7) Uani 1 1 d . . . . .
F11 F 1.5427(3) 0.7943(3) 1.0093(3) 0.0353(7) Uani 1 1 d . . . . .
F12 F 1.6381(3) 0.7615(3) 1.1469(2) 0.0313(7) Uani 1 1 d . . . . .
F13 F 0.9156(4) 0.9788(3) 1.3277(3) 0.0427(9) Uani 1 1 d . . . . .
F14 F 1.0206(3) 0.8991(3) 1.4213(2) 0.0454(9) Uani 1 1 d . . . . .
F15 F 0.8136(3) 0.8378(3) 1.3622(2) 0.0302(7) Uani 1 1 d . . . . .
F19 F 2.0000(3) 0.7251(5) 1.6240(3) 0.0641(13) Uani 1 1 d . . . . .
F20 F 1.8513(3) 0.6439(3) 1.6673(3) 0.0365(7) Uani 1 1 d . . . . .
F21 F 1.9364(4) 0.8393(3) 1.7256(3) 0.0543(11) Uani 1 1 d . . . . .
O1 O 1.2532(3) 0.6115(3) 1.3271(2) 0.0131(5) Uani 1 1 d . . . . .
O2 O 1.0499(3) 0.5640(3) 1.3194(2) 0.0144(5) Uani 1 1 d . . . . .
O3 O 0.8925(3) 0.1696(3) 1.0480(2) 0.0138(5) Uani 1 1 d . . . . .
O4 O 0.8345(3) 0.3020(3) 1.1527(2) 0.0150(6) Uani 1 1 d . . . . .
O5 O 1.1730(3) 0.2579(3) 1.0788(2) 0.0147(6) Uani 1 1 d . . . . .
O6 O 1.3264(3) 0.4462(3) 1.1918(2) 0.0134(5) Uani 1 1 d . . . . .
O7 O 1.4088(3) 0.6211(3) 1.1124(2) 0.0133(5) Uani 1 1 d . . . . .
O8 O 1.3340(3) 0.5763(3) 0.9339(2) 0.0127(5) Uani 1 1 d . . . . .
O9 O 0.8623(3) 0.6680(3) 1.2285(2) 0.0143(5) Uani 1 1 d . . . . .
O10 O 0.9424(3) 0.8140(3) 1.1757(2) 0.0143(5) Uani 1 1 d . . . . .
O13 O 1.7423(3) 0.8077(3) 1.5584(3) 0.0308(8) Uani 1 1 d . . . . .
H13A H 1.681373 0.795567 1.501227 0.046 Uiso 1 1 calc R U . . .
O14 O 1.7660(5) 0.6445(4) 1.4543(3) 0.0434(11) Uani 1 1 d . . . . .
O21 O 1.0259(3) 0.9549(3) 1.0843(2) 0.0158(6) Uani 1 1 d . . . . .
H21A H 0.984930 0.973916 1.116584 0.019 Uiso 1 1 d R U . . .
H21B H 1.070293 0.994881 1.069136 0.019 Uiso 1 1 d R U . . .
O23 O 0.7949(3) 0.4737(3) 1.2789(2) 0.0141(5) Uani 1 1 d D . . . .
H23A H 0.845(4) 0.521(3) 1.342(2) 0.017 Uiso 1 1 d D U . . .
H23B H 0.783(5) 0.4027(19) 1.272(3) 0.017 Uiso 1 1 d D U . . .
C1 C 1.1707(4) 0.6026(4) 1.3655(3) 0.0135(7) Uani 1 1 d D . . . .
C2 C 1.2265(4) 0.6486(4) 1.4897(4) 0.0255(10) Uani 1 1 d D . . . .
C3 C 0.8339(4) 0.1991(4) 1.1047(3) 0.0127(7) Uani 1 1 d D . . . .
C4 C 0.7427(4) 0.0903(4) 1.1124(3) 0.0206(9) Uani 1 1 d D . . . .
C5 C 1.2780(4) 0.3305(4) 1.1533(3) 0.0130(7) Uani 1 1 d . . . . .
C6 C 1.3656(4) 0.2734(4) 1.2119(4) 0.0205(9) Uani 1 1 d . . . . .
C7 C 1.4172(4) 0.6271(3) 1.0288(3) 0.0102(7) Uani 1 1 d . . . . .
C8 C 1.5514(4) 0.7080(4) 1.0444(3) 0.0159(8) Uani 1 1 d . . . . .
C9 C 0.9038(4) 0.7761(3) 1.2357(3) 0.0110(7) Uani 1 1 d . . . . .
C10 C 0.9135(4) 0.8758(4) 1.3381(4) 0.0187(8) Uani 1 1 d . . . . .
O11B O 1.5428(8) 0.7578(7) 1.3655(6) 0.0174(16) Uiso 0.48 1 d . . P C 2
O12B O 1.3697(10) 0.7853(11) 1.2675(9) 0.014(3) Uiso 0.48 1 d . . P C 2
C11B C 1.4846(8) 0.8220(8) 1.3369(7) 0.0133(15) Uiso 0.48 1 d . . P C 2
C12B C 1.5615(11) 0.9628(10) 1.3783(9) 0.024(2) Uiso 0.48 1 d . . P C 2
F16B F 1.6581(7) 1.0015(6) 1.4801(6) 0.0385(15) Uiso 0.48 1 d . . P C 2
F17B F 1.6098(7) 0.9889(7) 1.3183(6) 0.0464(18) Uiso 0.48 1 d . . P C 2
F18B F 1.4852(7) 1.0240(7) 1.3975(6) 0.0392(16) Uiso 0.48 1 d . . P C 2
O22B O 1.216(2) 0.880(2) 1.1770(18) 0.017(4) Uiso 0.48 1 d D . P D 2
H22C H 1.274(9) 0.882(9) 1.231(6) 0.021 Uiso 0.48 1 d D U P E 2
H22D H 1.210(10) 0.950(5) 1.197(7) 0.021 Uiso 0.48 1 d D U P F 2
O11A O 1.212(2) 0.8874(18) 1.1893(15) 0.014(3) Uani 0.52 1 d . U P C 1
O12A O 1.3443(9) 0.7838(8) 1.2475(7) 0.0117(15) Uani 0.52 1 d . . P C 1
C11A C 1.3218(7) 0.8752(7) 1.2398(6) 0.0113(13) Uani 0.52 1 d D . P C 1
C12A C 1.4415(6) 0.9985(6) 1.3103(5) 0.0182(16) Uani 0.52 1 d D . P C 1
F16A F 1.5321(6) 0.9881(6) 1.3886(5) 0.0371(9) Uani 0.52 1 d D . P C 1
F17A F 1.4080(5) 1.0906(5) 1.3551(5) 0.0371(9) Uani 0.52 1 d D . P C 1
F18A F 1.4949(5) 1.0309(5) 1.2477(5) 0.0371(9) Uani 0.52 1 d D . P C 1
O22A O 1.5298(6) 0.7315(6) 1.3909(6) 0.0205(13) Uani 0.52 1 d D . P C 1
H22A H 1.514(9) 0.788(7) 1.375(9) 0.025 Uiso 0.52 1 d D U P G 1
H22B H 1.466(6) 0.694(8) 1.399(8) 0.025 Uiso 0.52 1 d D U P H 1
C13 C 1.7920(5) 0.7246(4) 1.5388(4) 0.0237(9) Uani 1 1 d . . . . .
C14 C 1.8981(5) 0.7349(5) 1.6411(4) 0.0274(10) Uani 1 1 d . . . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Yb1 F01 141.42(9) . . ?
O9 Yb1 O2 79.78(10) . . ?
F01 Yb1 O2 77.02(9) . . ?
O9 Yb1 O4 131.97(10) . . ?
F01 Yb1 O4 77.03(9) . . ?
O2 Yb1 O4 86.90(10) . . ?
O9 Yb1 F04 77.39(9) . 2_767 ?
F01 Yb1 F04 98.29(8) . 2_767 ?
O2 Yb1 F04 135.22(9) . 2_767 ?
O4 Yb1 F04 136.16(9) . 2_767 ?
O9 Yb1 O8 79.69(10) . 2_767 ?
F01 Yb1 O8 137.22(9) . 2_767 ?
O2 Yb1 O8 135.96(10) . 2_767 ?
O4 Yb1 O8 78.74(10) . 2_767 ?
F04 Yb1 O8 76.15(9) 2_767 2_767 ?
O9 Yb1 F03 77.52(9) . . ?
F01 Yb1 F03 66.71(8) . . ?
O2 Yb1 F03 74.05(9) . . ?
O4 Yb1 F03 141.82(9) . . ?
F04 Yb1 F03 63.70(8) 2_767 . ?
O8 Yb1 F03 137.11(9) 2_767 . ?
O9 Yb1 F02 138.93(9) . 2_767 ?
F01 Yb1 F02 64.41(8) . 2_767 ?
O2 Yb1 F02 139.64(9) . 2_767 ?
O4 Yb1 F02 73.77(9) . 2_767 ?
F04 Yb1 F02 65.41(8) 2_767 2_767 ?
O8 Yb1 F02 75.22(9) 2_767 2_767 ?
F03 Yb1 F02 99.72(8) . 2_767 ?
O9 Yb1 O23 68.01(10) . . ?
F01 Yb1 O23 127.98(8) . . ?
O2 Yb1 O23 67.96(10) . . ?
O4 Yb1 O23 64.21(10) . . ?
F04 Yb1 O23 133.66(9) 2_767 . ?
O8 Yb1 O23 68.29(10) 2_767 . ?
F03 Yb1 O23 132.02(9) . . ?
F02 Yb1 O23 128.21(9) 2_767 . ?
O9 Yb1 Yb2 109.01(7) . . ?
F01 Yb1 Yb2 33.20(5) . . ?
O2 Yb1 Yb2 68.48(7) . . ?
O4 Yb1 Yb2 108.31(7) . . ?
F04 Yb1 Yb2 83.40(5) 2_767 . ?
O8 Yb1 Yb2 155.54(7) 2_767 . ?
F03 Yb1 Yb2 33.96(5) . . ?
F02 Yb1 Yb2 84.20(5) 2_767 . ?
O23 Yb1 Yb2 136.10(7) . . ?
O9 Yb1 Yb2 107.28(7) . 2_767 ?
F01 Yb1 Yb2 83.34(6) . 2_767 ?
O2 Yb1 Yb2 154.68(7) . 2_767 ?
O4 Yb1 Yb2 104.21(7) . 2_767 ?
F04 Yb1 Yb2 32.82(6) 2_767 2_767 ?
O8 Yb1 Yb2 69.19(7) 2_767 2_767 ?
F03 Yb1 Yb2 83.64(6) . 2_767 ?
F02 Yb1 Yb2 32.97(5) 2_767 2_767 ?
O23 Yb1 Yb2 137.35(7) . 2_767 ?
Yb2 Yb1 Yb2 86.348(5) . 2_767 ?
O9 Yb1 Yb3 69.77(7) . . ?
F01 Yb1 Yb3 86.31(5) . . ?
O2 Yb1 Yb3 103.68(7) . . ?
O4 Yb1 Yb3 157.83(7) . . ?
F04 Yb1 Yb3 31.93(5) 2_767 . ?
O8 Yb1 Yb3 105.02(7) 2_767 . ?
F03 Yb1 Yb3 32.59(5) . . ?
F02 Yb1 Yb3 85.94(5) 2_767 . ?
O23 Yb1 Yb3 137.77(7) . . ?
Yb2 Yb1 Yb3 59.740(4) . . ?
Yb2 Yb1 Yb3 58.783(5) 2_767 . ?
F01 Yb2 F02 105.37(8) . . ?
F01 Yb2 F03 69.06(8) . . ?
F02 Yb2 F03 68.03(8) . . ?
F01 Yb2 F04 68.14(8) . . ?
F02 Yb2 F04 68.31(8) . . ?
F03 Yb2 F04 105.17(8) . . ?
F01 Yb2 O12A 143.7(2) . . ?
F02 Yb2 O12A 77.5(2) . . ?
F03 Yb2 O12A 79.3(2) . . ?
F04 Yb2 O12A 140.0(2) . . ?
F01 Yb2 O6 81.65(9) . . ?
F02 Yb2 O6 141.79(9) . . ?
F03 Yb2 O6 144.63(9) . . ?
F04 Yb2 O6 80.55(9) . . ?
O12A Yb2 O6 118.9(2) . . ?
F01 Yb2 O1 80.08(9) . . ?
F02 Yb2 O1 141.08(9) . . ?
F03 Yb2 O1 78.90(9) . . ?
F04 Yb2 O1 143.20(9) . . ?
O12A Yb2 O1 76.7(2) . . ?
O6 Yb2 O1 76.83(10) . . ?
F01 Yb2 O7 142.24(9) . . ?
F02 Yb2 O7 77.23(9) . . ?
F03 Yb2 O7 139.91(9) . . ?
F04 Yb2 O7 78.72(9) . . ?
O12A Yb2 O7 74.0(2) . . ?
O6 Yb2 O7 75.37(10) . . ?
O1 Yb2 O7 121.96(10) . . ?
F01 Yb2 O12B 145.2(3) . . ?
F02 Yb2 O12B 84.7(3) . . ?
F03 Yb2 O12B 85.0(3) . . ?
F04 Yb2 O12B 143.9(3) . . ?
O6 Yb2 O12B 111.2(3) . . ?
O1 Yb2 O12B 72.2(3) . . ?
O7 Yb2 O12B 72.1(3) . . ?
F01 Yb2 Yb1 34.15(6) . . ?
F02 Yb2 Yb1 90.15(6) . . ?
F03 Yb2 Yb1 35.40(5) . . ?
F04 Yb2 Yb1 89.39(6) . . ?
O12A Yb2 Yb1 111.2(2) . . ?
O6 Yb2 Yb1 111.74(7) . . ?
O1 Yb2 Yb1 72.88(7) . . ?
O7 Yb2 Yb1 165.12(7) . . ?
O12B Yb2 Yb1 115.0(3) . . ?
F01 Yb2 Yb3 34.80(6) . 2_767 ?
F02 Yb2 Yb3 90.50(6) . 2_767 ?
F03 Yb2 Yb3 91.27(6) . 2_767 ?
F04 Yb2 Yb3 34.04(6) . 2_767 ?
O12A Yb2 Yb3 166.8(2) . 2_767 ?
O6 Yb2 Yb3 73.98(7) . 2_767 ?
O1 Yb2 Yb3 110.75(7) . 2_767 ?
O7 Yb2 Yb3 108.86(7) . 2_767 ?
Yb1 Yb2 Yb3 62.818(5) . 2_767 ?
F01 Yb2 Yb1 89.34(6) . 2_767 ?
F02 Yb2 Yb1 34.68(6) . 2_767 ?
F03 Yb2 Yb1 89.53(6) . 2_767 ?
F04 Yb2 Yb1 34.03(6) . 2_767 ?
O12A Yb2 Yb1 108.2(2) . 2_767 ?
O6 Yb2 Yb1 110.11(7) . 2_767 ?
O1 Yb2 Yb1 166.49(7) . 2_767 ?
O7 Yb2 Yb1 71.49(7) . 2_767 ?
Yb1 Yb2 Yb1 93.652(5) . 2_767 ?
Yb3 Yb2 Yb1 62.099(5) 2_767 2_767 ?
O3 Yb3 O22B 77.2(7) 2_767 . ?
O3 Yb3 F04 140.52(9) 2_767 2_767 ?
O3 Yb3 O10 134.20(10) 2_767 . ?
O22B Yb3 O10 83.5(6) . . ?
F04 Yb3 O10 76.94(9) 2_767 . ?
O3 Yb3 O5 81.81(10) 2_767 2_767 ?
F04 Yb3 O5 75.75(9) 2_767 2_767 ?
O10 Yb3 O5 87.00(10) . 2_767 ?
O3 Yb3 F03 137.52(9) 2_767 . ?
O22B Yb3 F03 76.0(7) . . ?
F04 Yb3 F03 63.84(8) 2_767 . ?
O10 Yb3 F03 73.96(9) . . ?
O5 Yb3 F03 138.08(9) 2_767 . ?
O3 Yb3 F01 77.42(9) 2_767 2_767 ?
F04 Yb3 F01 65.27(8) 2_767 2_767 ?
O10 Yb3 F01 140.48(9) . 2_767 ?
O5 Yb3 F01 73.33(9) 2_767 2_767 ?
F03 Yb3 F01 98.10(8) . 2_767 ?
O3 Yb3 O11A 80.8(6) 2_767 . ?
F04 Yb3 O11A 136.2(5) 2_767 . ?
O10 Yb3 O11A 78.8(6) . . ?
O5 Yb3 O11A 138.4(5) 2_767 . ?
F03 Yb3 O11A 74.7(5) . . ?
F01 Yb3 O11A 137.6(6) 2_767 . ?
O3 Yb3 F02 76.00(9) 2_767 . ?
O22B Yb3 F02 72.5(6) . . ?
F04 Yb3 F02 97.33(8) 2_767 . ?
O10 Yb3 F02 135.98(9) . . ?
O5 Yb3 F02 134.56(9) 2_767 . ?
F03 Yb3 F02 64.83(8) . . ?
F01 Yb3 F02 63.45(8) 2_767 . ?
O11A Yb3 F02 76.2(5) . . ?
O3 Yb3 O21 67.33(10) 2_767 . ?
O22B Yb3 O21 69.5(7) . . ?
F04 Yb3 O21 131.09(9) 2_767 . ?
O10 Yb3 O21 67.05(10) . . ?
O5 Yb3 O21 70.56(10) 2_767 . ?
F03 Yb3 O21 129.78(9) . . ?
F01 Yb3 O21 132.12(9) 2_767 . ?
O11A Yb3 O21 67.8(5) . . ?
F02 Yb3 O21 131.56(9) . . ?
O3 Yb3 Yb2 107.93(7) 2_767 2_767 ?
F04 Yb3 Yb2 33.00(6) 2_767 2_767 ?
O10 Yb3 Yb2 107.80(7) . 2_767 ?
O5 Yb3 Yb2 66.58(7) 2_767 2_767 ?
F03 Yb3 Yb2 83.92(6) . 2_767 ?
F01 Yb3 Yb2 32.94(5) 2_767 2_767 ?
O11A Yb3 Yb2 155.1(5) . 2_767 ?
F02 Yb3 Yb2 83.24(6) . 2_767 ?
O21 Yb3 Yb2 137.08(7) . 2_767 ?
O3 Yb3 Yb2 106.20(7) 2_767 . ?
O22B Yb3 Yb2 68.1(7) . . ?
F04 Yb3 Yb2 81.93(5) 2_767 . ?
O10 Yb3 Yb2 104.23(7) . . ?
O5 Yb3 Yb2 152.07(7) 2_767 . ?
F03 Yb3 Yb2 32.46(5) . . ?
F01 Yb3 Yb2 82.24(5) 2_767 . ?
O11A Yb3 Yb2 69.5(5) . . ?
F02 Yb3 Yb2 32.64(5) . . ?
O21 Yb3 Yb2 137.35(7) . . ?
Yb2 Yb3 Yb2 85.561(6) 2_767 . ?
O3 Yb3 H22D 75(2) 2_767 . ?
O22B Yb3 H22D 17.4(12) . . ?
F04 Yb3 H22D 144(2) 2_767 . ?
O10 Yb3 H22D 74(2) . . ?
O5 Yb3 H22D 123.0(13) 2_767 . ?
F03 Yb3 H22D 87.7(18) . . ?
F01 Yb3 H22D 145(2) 2_767 . ?
F02 Yb3 H22D 89.0(15) . . ?
O21 Yb3 H22D 52.5(12) . . ?
Yb2 Yb3 H22D 170.4(13) 2_767 . ?
Yb2 Yb3 H22D 84.9(12) . . ?
O14 K1 O23 65.21(11) . 1_655 ?
O14 K1 O7 141.37(11) . . ?
O23 K1 O7 152.23(9) 1_655 . ?
O14 K1 O11B 73.96(19) . . ?
O23 K1 O11B 138.43(18) 1_655 . ?
O7 K1 O11B 67.45(17) . . ?
O14 K1 F9 92.53(12) . . ?
O23 K1 F9 71.98(8) 1_655 . ?
O7 K1 F9 107.07(8) . . ?
O11B K1 F9 118.67(18) . . ?
O14 K1 O22A 68.31(16) . . ?
O23 K1 O22A 133.45(15) 1_655 . ?
O7 K1 O22A 73.97(14) . . ?
F9 K1 O22A 108.20(16) . . ?
O14 K1 O6 114.37(13) . . ?
O23 K1 O6 127.39(9) 1_655 . ?
O7 K1 O6 58.17(8) . . ?
O11B K1 O6 76.22(17) . . ?
F9 K1 O6 55.41(7) . . ?
O22A K1 O6 71.09(14) . . ?
O14 K1 O8 120.56(11) . 2_867 ?
O23 K1 O8 56.10(8) 1_655 2_867 ?
O7 K1 O8 96.19(8) . 2_867 ?
F9 K1 O8 78.63(8) . 2_867 ?
O22A K1 O8 169.20(15) . 2_867 ?
O6 K1 O8 107.84(8) . 2_867 ?
O14 K1 O9 82.45(12) . 1_655 ?
O23 K1 O9 55.39(8) 1_655 1_655 ?
O7 K1 O9 110.88(8) . 1_655 ?
F9 K1 O9 124.09(8) . 1_655 ?
O22A K1 O9 120.68(15) . 1_655 ?
O6 K1 O9 162.93(9) . 1_655 ?
O8 K1 O9 58.09(8) 2_867 1_655 ?
O14 K1 F12 116.72(12) . . ?
O23 K1 F12 116.02(9) 1_655 . ?
O7 K1 F12 51.87(8) . . ?
O11B K1 F12 75.46(18) . . ?
F9 K1 F12 150.58(9) . . ?
O22A K1 F12 86.91(16) . . ?
O6 K1 F12 109.96(8) . . ?
O8 K1 F12 83.40(8) 2_867 . ?
O9 K1 F12 61.49(8) 1_655 . ?
O14 K1 F15 62.92(12) . 1_655 ?
O23 K1 F15 91.51(9) 1_655 1_655 ?
O7 K1 F15 96.36(9) . 1_655 ?
F9 K1 F15 154.87(9) . 1_655 ?
O22A K1 F15 69.25(14) . 1_655 ?
O6 K1 F15 137.58(8) . 1_655 ?
O8 K1 F15 108.25(8) 2_867 1_655 ?
O9 K1 F15 51.45(7) 1_655 1_655 ?
F12 K1 F15 53.85(8) . 1_655 ?
O14 K1 F10 152.54(11) . 2_867 ?
O23 K1 F10 98.54(9) 1_655 2_867 ?
O7 K1 F10 60.17(8) . 2_867 ?
F9 K1 F10 60.57(9) . 2_867 ?
O22A K1 F10 122.69(13) . 2_867 ?
O6 K1 F10 56.59(7) . 2_867 ?
O8 K1 F10 52.76(7) 2_867 2_867 ?
O9 K1 F10 107.16(8) 1_655 2_867 ?
F12 K1 F10 90.02(8) . 2_867 ?
F15 K1 F10 142.87(9) 1_655 2_867 ?
Yb2 F01 Yb1 112.65(9) . . ?
Yb2 F01 Yb3 112.26(9) . 2_767 ?
Yb1 F01 Yb3 116.62(9) . 2_767 ?
Yb2 F02 Yb1 112.35(9) . 2_767 ?
Yb2 F02 Yb3 112.88(9) . . ?
Yb1 F02 Yb3 113.95(9) 2_767 . ?
Yb2 F03 Yb1 110.64(9) . . ?
Yb2 F03 Yb3 113.69(9) . . ?
Yb1 F03 Yb3 114.85(9) . . ?
Yb2 F04 Yb3 112.95(9) . 2_767 ?
Yb2 F04 Yb1 113.15(9) . 2_767 ?
Yb3 F04 Yb1 115.97(9) 2_767 2_767 ?
C6 F9 K1 122.7(2) . . ?
C8 F10 K1 116.0(2) . 2_867 ?
C8 F12 K1 107.9(2) . . ?
C10 F15 K1 124.1(2) . 1_455 ?
C1 O1 Yb2 130.8(3) . . ?
C1 O2 Yb1 137.8(3) . . ?
C3 O3 Yb3 134.8(3) . 2_767 ?
C3 O4 Yb1 137.1(3) . . ?
C5 O5 Yb3 140.2(3) . 2_767 ?
C5 O6 Yb2 128.7(2) . . ?
C5 O6 K1 118.8(2) . . ?
Yb2 O6 K1 105.24(10) . . ?
C7 O7 Yb2 130.9(2) . . ?
C7 O7 K1 116.8(2) . . ?
Yb2 O7 K1 108.84(10) . . ?
C7 O8 Yb1 134.2(2) . 2_767 ?
C7 O8 K1 120.4(2) . 2_867 ?
Yb1 O8 K1 102.36(10) 2_767 2_867 ?
C9 O9 Yb1 133.3(3) . . ?
C9 O9 K1 119.8(2) . 1_455 ?
Yb1 O9 K1 103.16(10) . 1_455 ?
C9 O10 Yb3 137.4(3) . . ?
C13 O13 H13A 109.5 . . ?
C13 O14 K1 136.9(3) . . ?
Yb3 O21 H21A 113.6 . . ?
Yb3 O21 H21B 118.4 . . ?
H21A O21 H21B 127.8 . . ?
Yb1 O23 K1 106.67(10) . 1_455 ?
Yb1 O23 H23A 113(4) . . ?
K1 O23 H23A 101(3) 1_455 . ?
Yb1 O23 H23B 103(3) . . ?
K1 O23 H23B 125(4) 1_455 . ?
H23A O23 H23B 109(3) . . ?
O2 C1 O1 129.9(4) . . ?
O2 C1 C2 114.8(3) . . ?
O1 C1 C2 115.4(3) . . ?
F3A C2 F1A 112.0(6) . . ?
F2B C2 F1B 108.1(6) . . ?
F2B C2 F3B 108.6(5) . . ?
F1B C2 F3B 102.9(6) . . ?
F3A C2 F2A 104.4(5) . . ?
F1A C2 F2A 107.4(6) . . ?
F2B C2 C1 113.3(5) . . ?
F3A C2 C1 115.2(4) . . ?
F1A C2 C1 110.5(5) . . ?
F1B C2 C1 114.6(5) . . ?
F3B C2 C1 108.8(4) . . ?
F2A C2 C1 106.7(4) . . ?
O4 C3 O3 129.6(4) . . ?
O4 C3 C4 115.6(3) . . ?
O3 C3 C4 114.7(3) . . ?
F5B C4 F4B 110.7(5) . . ?
F6A C4 F4A 107.6(5) . . ?
F6A C4 F5A 108.3(5) . . ?
F4A C4 F5A 106.8(5) . . ?
F5B C4 F6B 105.3(5) . . ?
F4B C4 F6B 107.6(5) . . ?
F6A C4 C3 112.5(4) . . ?
F5B C4 C3 114.2(4) . . ?
F4B C4 C3 114.2(5) . . ?
F4A C4 C3 111.1(4) . . ?
F5A C4 C3 110.3(4) . . ?
F6B C4 C3 104.0(4) . . ?
O5 C5 O6 130.0(4) . . ?
O5 C5 C6 116.3(4) . . ?
O6 C5 C6 113.7(4) . . ?
F7 C6 F8 108.9(4) . . ?
F7 C6 F9 107.4(4) . . ?
F8 C6 F9 105.9(4) . . ?
F7 C6 C5 112.8(4) . . ?
F8 C6 C5 110.5(4) . . ?
F9 C6 C5 111.1(3) . . ?
O8 C7 O7 130.0(4) . . ?
O8 C7 C8 114.3(3) . . ?
O7 C7 C8 115.7(3) . . ?
F11 C8 F12 108.3(4) . . ?
F11 C8 F10 107.5(4) . . ?
F12 C8 F10 107.0(3) . . ?
F11 C8 C7 111.2(3) . . ?
F12 C8 C7 112.8(3) . . ?
F10 C8 C7 109.8(3) . . ?
O10 C9 O9 129.4(4) . . ?
O10 C9 C10 116.2(3) . . ?
O9 C9 C10 114.4(3) . . ?
F13 C10 F14 108.8(4) . . ?
F13 C10 F15 107.1(4) . . ?
F14 C10 F15 107.2(4) . . ?
F13 C10 C9 112.7(3) . . ?
F14 C10 C9 109.2(4) . . ?
F15 C10 C9 111.6(3) . . ?
C11B O11B K1 130.8(6) . . ?
C11B O12B Yb2 126.3(8) . . ?
O11B C11B O12B 127.1(10) . . ?
O11B C11B C12B 119.1(8) . . ?
O12B C11B C12B 113.3(9) . . ?
F17B C12B F18B 113.0(10) . . ?
F17B C12B F16B 110.1(10) . . ?
F18B C12B F16B 102.8(9) . . ?
F17B C12B C11B 113.3(9) . . ?
F18B C12B C11B 109.3(9) . . ?
F16B C12B C11B 107.7(8) . . ?
Yb3 O22B H22C 137(8) . . ?
Yb3 O22B H22D 107(7) . . ?
H22C O22B H22D 106(3) . . ?
C11A O11A Yb3 131.2(12) . . ?
C11A O12A Yb2 133.0(7) . . ?
O12A C11A O11A 131.3(11) . . ?
O12A C11A C12A 113.8(7) . . ?
O11A C11A C12A 114.7(10) . . ?
F17A C12A F18A 106.5(6) . . ?
F17A C12A F16A 108.7(6) . . ?
F18A C12A F16A 108.4(6) . . ?
F17A C12A C11A 112.2(5) . . ?
F18A C12A C11A 109.1(5) . . ?
F16A C12A C11A 111.7(5) . . ?
K1 O22A H22A 116(8) . . ?
K1 O22A H22B 114(7) . . ?
H22A O22A H22B 107(3) . . ?
O14 C13 O13 128.8(5) . . ?
O14 C13 C14 118.5(5) . . ?
O13 C13 C14 112.7(4) . . ?
F19 C14 F21 108.6(5) . . ?
F19 C14 F20 108.1(5) . . ?
F21 C14 F20 107.1(4) . . ?
F19 C14 C13 110.6(4) . . ?
F21 C14 C13 113.1(4) . . ?
F20 C14 C13 109.0(4) . . ?
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 O9 2.292(3) . ?
Yb1 F01 2.293(2) . ?
Yb1 O2 2.301(3) . ?
Yb1 O4 2.306(3) . ?
Yb1 F04 2.325(2) 2_767 ?
Yb1 O8 2.329(3) 2_767 ?
Yb1 F03 2.334(2) . ?
Yb1 F02 2.351(2) 2_767 ?
Yb1 O23 2.524(3) . ?
Yb1 Yb2 3.7702(3) . ?
Yb1 Yb2 3.8208(3) 2_767 ?
Yb1 Yb3 3.9345(3) . ?
Yb2 F01 2.237(2) . ?
Yb2 F02 2.248(2) . ?
Yb2 F03 2.251(2) . ?
Yb2 F04 2.252(2) . ?
Yb2 O12A 2.260(9) . ?
Yb2 O6 2.289(3) . ?
Yb2 O1 2.293(3) . ?
Yb2 O7 2.320(3) . ?
Yb2 O12B 2.357(12) . ?
Yb2 Yb3 3.8074(3) 2_767 ?
Yb3 O3 2.282(3) 2_767 ?
Yb3 O22B 2.31(2) . ?
Yb3 F04 2.315(2) 2_767 ?
Yb3 O10 2.318(3) . ?
Yb3 O5 2.329(3) 2_767 ?
Yb3 F03 2.335(2) . ?
Yb3 F01 2.348(2) 2_767 ?
Yb3 O11A 2.357(19) . ?
Yb3 F02 2.360(2) . ?
Yb3 O21 2.453(3) . ?
Yb3 H22D 2.67(8) . ?
K1 O14 2.691(4) . ?
K1 O23 2.725(3) 1_655 ?
K1 O7 2.826(3) . ?
K1 O11B 2.835(8) . ?
K1 F9 2.899(3) . ?
K1 O22A 2.925(7) . ?
K1 O6 2.965(3) . ?
K1 O8 3.046(3) 2_867 ?
K1 O9 3.051(3) 1_655 ?
K1 F12 3.092(3) . ?
K1 F15 3.123(3) 1_655 ?
K1 F10 3.214(3) 2_867 ?
F1B C2 1.338(6) . ?
F2B C2 1.314(6) . ?
F3B C2 1.371(6) . ?
F1A C2 1.337(6) . ?
F2A C2 1.375(6) . ?
F3A C2 1.316(6) . ?
F4A C4 1.351(6) . ?
F5A C4 1.362(5) . ?
F6A C4 1.295(5) . ?
F4B C4 1.325(6) . ?
F5B C4 1.325(6) . ?
F6B C4 1.385(6) . ?
F7 C6 1.313(5) . ?
F8 C6 1.328(6) . ?
F9 C6 1.342(5) . ?
F10 C8 1.340(5) . ?
F11 C8 1.312(5) . ?
F12 C8 1.331(5) . ?
F13 C10 1.313(5) . ?
F14 C10 1.321(6) . ?
F15 C10 1.329(5) . ?
F19 C14 1.310(6) . ?
F20 C14 1.329(6) . ?
F21 C14 1.325(6) . ?
O1 C1 1.244(5) . ?
O2 C1 1.243(5) . ?
O3 C3 1.242(5) . ?
O4 C3 1.241(5) . ?
O5 C5 1.228(5) . ?
O6 C5 1.259(5) . ?
O7 C7 1.249(5) . ?
O8 C7 1.242(5) . ?
O9 C9 1.256(5) . ?
O10 C9 1.236(5) . ?
O13 C13 1.294(6) . ?
O13 H13A 0.8400 . ?
O14 C13 1.196(6) . ?
O21 H21A 0.7890 . ?
O21 H21B 0.7510 . ?
O23 H23A 0.831(19) . ?
O23 H23B 0.819(19) . ?
C1 C2 1.546(6) . ?
C3 C4 1.546(6) . ?
C5 C6 1.549(6) . ?
C7 C8 1.539(5) . ?
C9 C10 1.552(6) . ?
O11B C11B 1.236(11) . ?
O12B C11B 1.259(13) . ?
C11B C12B 1.562(14) . ?
C12B F17B 1.238(13) . ?
C12B F18B 1.335(12) . ?
C12B F16B 1.381(13) . ?
O22B H22C 0.84(2) . ?
O22B H22D 0.84(2) . ?
O11A C11A 1.33(2) . ?
O12A C11A 1.242(11) . ?
C11A C12A 1.556(10) . ?
C12A F17A 1.333(5) . ?
C12A F18A 1.336(5) . ?
C12A F16A 1.339(5) . ?
O22A H22A 0.84(2) . ?
O22A H22B 0.84(2) . ?
C13 C14 1.536(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
O13 H13A O11B^b 0.84 1.93 2.767(9) 176.2 . yes
O13 H13A O22A^a 0.84 1.75 2.558(7) 161.5 . yes
O21 H21A F4A^a 0.79 2.34 3.026(7) 145.6 1_565 yes
O21 H21A F4B^b 0.79 2.41 3.128(8) 152.4 1_565 yes
O21 H21A F21 0.79 2.40 2.925(5) 124.9 2_878 yes
O21 H21B O21 0.75 2.46 2.898(6) 119.0 2_777 yes
O23 H23A F1A^a 0.831(19) 2.59(4) 3.034(8) 115(3) 2_768 yes
O23 H23A O14 0.831(19) 2.42(4) 2.918(5) 119(4) 1_455 yes
O22B^b H22C^b O12B^b 0.84(2) 1.90(6) 2.59(3) 140(9) . yes
O22B^b H22C^b F18B^b 0.84(2) 2.55(7) 3.26(2) 143(9) . yes
O22A^a H22A^a O12A^a 0.84(2) 2.21(8) 2.825(11) 131(9) . yes
O22A^a H22B^a O1 0.84(2) 2.18(6) 2.901(7) 144(9) . yes
