#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:23:32 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305423 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/42/7064299.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_7064299
loop_
_publ_author_name
'Princík, Dávid'
'Zeleňák, Vladimír'
'Gyepes, Róbert'
'Čižmár, Erik'
'Zeleňáková, Adriána'
'Zelenková, Gabriela'
'Elečko, Ján'
_publ_section_title
;
 Structure, spectral, thermal, and magnetic properties, and hydrolytic
 stability of three novel fluorinated MOFs based on Ho(iii), Dy(iii), and
 Yb(iii) ions
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5334
_journal_page_last               5352
_journal_paper_doi               10.1039/D5NJ04235F
_journal_volume                  50
_journal_year                    2026
_chemical_formula_moiety         'C36 H18 F12 O12 Yb2, C4 H9 N O, C3 H7 N O'
_chemical_formula_sum            'C43 H34 F12 N2 O14 Yb2'
_chemical_formula_weight         1376.80
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2026-01-15 deposited with the CCDC.	2026-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                104.827(2)
_cell_angle_beta                 97.524(2)
_cell_angle_gamma                101.728(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0141(8)
_cell_length_b                   14.6271(15)
_cell_length_c                   21.274(2)
_cell_measurement_reflns_used    9752
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.0909
_cell_measurement_theta_min      2.6443
_cell_measurement_wavelength     0.71073
_cell_volume                     2315.9(4)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.391
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10395
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.133
_diffrn_reflns_theta_min         2.130
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.1
_diffrn_source_target            Mo
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    4.130
_exptl_absorpt_correction_T_max  0.638
_exptl_absorpt_correction_T_min  0.168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;Sevvana, M., Ruf, M., Usón, I., Sheldrick, G. M., and Herbst-Irmer, R. (2019)
"Non-merohedral twinning: from minerals to proteins"
Acta. Cryst. D75, 1040-1050.
doi:10.1107/S2059798319010179
;
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_description       needle
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.673
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         10395
_refine_ls_number_restraints     292
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0196
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0138P)²+4.6084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0427
_refine_ls_wR_factor_ref         0.0450
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9730
_reflns_number_total             10395
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj04235f2.cif
_cod_data_source_block           dp_1184_yb5l
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7064298--7064299.cif.
;
_cod_database_code               7064299
_shelx_shelxl_version_number     2019/3
_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   0.168
_shelx_estimated_absorpt_t_max   0.637
_bruker_diffrn_measurement_temperature_device 'Oxford Cryostream 1000'
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 0.05694(2) 0.22512(2) 0.24391(2) 0.01370(3) Uani 1 1 d . . . . .
Yb2 Yb 0.59396(2) 0.29929(2) 0.26852(2) 0.01347(3) Uani 1 1 d . . . . .
C1 C 0.2905(4) 0.4748(2) 0.19266(13) 0.0161(6) Uani 1 1 d . . . . .
C2 C 0.1897(4) 0.5424(2) 0.19266(14) 0.0178(6) Uani 1 1 d . . . . .
C3 C 0.1657(4) 0.5798(2) 0.13903(14) 0.0198(6) Uani 1 1 d . . . . .
H3 H 0.098098 0.626290 0.140041 0.024 Uiso 1 1 calc R U . . .
C4 C 0.2397(4) 0.5496(2) 0.08382(14) 0.0195(6) Uani 1 1 d . . . . .
C5 C 0.3399(5) 0.4823(3) 0.08400(16) 0.0275(7) Uani 1 1 d . . . . .
H5 H 0.390905 0.460744 0.046791 0.033 Uiso 1 1 calc R U . . .
C6 C 0.3664(4) 0.4463(2) 0.13803(16) 0.0252(7) Uani 1 1 d . . . . .
H6 H 0.437454 0.401607 0.137617 0.030 Uiso 1 1 calc R U . . .
C7 C 0.3181(4) 0.4246(2) 0.24521(13) 0.0151(6) Uani 1 1 d . . . . .
O1 O 0.1877(3) 0.38341(15) 0.26370(10) 0.0198(4) Uani 1 1 d . . . . .
O2 O 0.4716(3) 0.42145(14) 0.26464(10) 0.0186(4) Uani 1 1 d . . . . .
C8 C 0.1072(5) 0.5785(2) 0.25104(16) 0.0262(7) Uani 1 1 d . . . . .
F1 F 0.0702(4) 0.66406(17) 0.25255(12) 0.0553(8) Uani 1 1 d . . . . .
F2 F -0.0421(3) 0.51668(18) 0.25012(11) 0.0416(5) Uani 1 1 d . . . . .
F3 F 0.2102(3) 0.59145(15) 0.30905(9) 0.0373(5) Uani 1 1 d . . . . .
C9 C 0.2175(4) 0.5888(2) 0.02574(14) 0.0197(6) Uani 1 1 d . . . . .
C10 C 0.1835(5) 0.6806(2) 0.03267(15) 0.0254(7) Uani 1 1 d . . . . .
H10 H 0.167491 0.716868 0.074388 0.030 Uiso 1 1 calc R U . . .
C11 C 0.1728(4) 0.7199(2) -0.02064(15) 0.0224(7) Uani 1 1 d . . . . .
C12 C 0.2016(4) 0.6683(2) -0.08212(14) 0.0172(6) Uani 1 1 d . . . . .
C13 C 0.2332(4) 0.5767(2) -0.08870(15) 0.0207(6) Uani 1 1 d . . . . .
H13 H 0.252249 0.540788 -0.129996 0.025 Uiso 1 1 calc R U . . .
C14 C 0.2376(4) 0.5365(2) -0.03601(15) 0.0223(7) Uani 1 1 d . . . . .
H14 H 0.254600 0.472604 -0.042389 0.027 Uiso 1 1 calc R U . . .
C15 C 0.1411(6) 0.8206(3) -0.00825(17) 0.0393(10) Uani 1 1 d . . . . .
F4 F 0.2495(4) 0.87897(15) -0.03250(11) 0.0483(7) Uani 1 1 d . . . . .
F5 F -0.0208(4) 0.8196(2) -0.03445(13) 0.0565(8) Uani 1 1 d . . . . .
F6 F 0.1634(5) 0.86546(18) 0.05704(11) 0.0674(10) Uani 1 1 d . . . . .
C16 C 0.1988(4) 0.7044(2) -0.14270(14) 0.0168(6) Uani 1 1 d . . . . .
O3 O 0.0862(3) 0.74803(16) -0.15596(10) 0.0228(4) Uani 1 1 d . . . . .
O4 O 0.3120(3) 0.68601(16) -0.17692(10) 0.0212(4) Uani 1 1 d . . . . .
C21A C 0.3686(4) 0.1819(2) 0.42480(14) 0.0170(6) Uani 0.528(3) 1 d . . P A 1
C22A C 0.4747(12) 0.2288(8) 0.4850(6) 0.0163(15) Uani 0.528(3) 1 d . U P A 1
C23A C 0.4763(10) 0.1848(6) 0.5368(5) 0.0155(14) Uani 0.528(3) 1 d . U P A 1
H23A H 0.547148 0.219394 0.579070 0.019 Uiso 0.528(3) 1 calc R U P A 1
C24A C 0.3730(4) 0.0893(2) 0.52622(14) 0.0176(6) Uani 0.528(3) 1 d . . P A 1
C25A C 0.2750(13) 0.0391(8) 0.4624(6) 0.0179(15) Uani 0.528(3) 1 d . . P A 1
H25A H 0.211403 -0.026695 0.453441 0.021 Uiso 0.528(3) 1 calc R U P A 1
C26A C 0.2694(18) 0.0837(10) 0.4122(7) 0.0205(19) Uani 0.528(3) 1 d . . P A 1
H26A H 0.200109 0.049228 0.369674 0.025 Uiso 0.528(3) 1 calc R U P A 1
C28A C 0.5842(10) 0.3315(5) 0.5013(3) 0.0298(12) Uani 0.528(3) 1 d . U P A 1
F7A F 0.6349(8) 0.3730(4) 0.5672(2) 0.0578(13) Uani 0.528(3) 1 d . U P A 1
F8A F 0.4976(8) 0.3889(3) 0.4782(2) 0.0416(10) Uani 0.528(3) 1 d . U P A 1
F9A F 0.7313(6) 0.3366(4) 0.4766(3) 0.0453(11) Uani 0.528(3) 1 d . U P A 1
C21B C 0.3686(4) 0.1819(2) 0.42480(14) 0.0170(6) Uani 0.472(3) 1 d . . P A 2
C22B C 0.5092(14) 0.2145(9) 0.4806(7) 0.0163(15) Uani 0.472(3) 1 d . U P A 2
C23B C 0.5091(13) 0.1655(7) 0.5289(5) 0.0155(14) Uani 0.472(3) 1 d . U P A 2
H23B H 0.605753 0.185291 0.564540 0.019 Uiso 0.472(3) 1 calc R U P A 2
C24B C 0.3730(4) 0.0893(2) 0.52622(14) 0.0176(6) Uani 0.472(3) 1 d . . P A 2
C25B C 0.2348(16) 0.0587(9) 0.4727(7) 0.0179(15) Uani 0.472(3) 1 d . . P A 2
H25B H 0.139397 0.006323 0.469991 0.021 Uiso 0.472(3) 1 calc R U P A 2
C26B C 0.237(2) 0.1050(11) 0.4231(8) 0.0205(19) Uani 0.472(3) 1 d . . P A 2
H26B H 0.141970 0.082167 0.386464 0.025 Uiso 0.472(3) 1 calc R U P A 2
C28B C 0.6561(13) 0.3046(6) 0.4912(4) 0.0298(12) Uani 0.472(3) 1 d . U P A 2
F7B F 0.7474(9) 0.3337(4) 0.5534(2) 0.0578(13) Uani 0.472(3) 1 d . U P A 2
F8B F 0.6009(9) 0.3812(4) 0.4817(3) 0.0416(10) Uani 0.472(3) 1 d . U P A 2
F9B F 0.7694(7) 0.2871(4) 0.4511(3) 0.0453(11) Uani 0.472(3) 1 d . U P A 2
C27 C 0.3538(4) 0.2237(2) 0.36705(14) 0.0166(6) Uani 1 1 d . . . . .
O21 O 0.2028(3) 0.20821(17) 0.33394(11) 0.0245(5) Uani 1 1 d . . . . .
O22 O 0.4886(3) 0.26894(15) 0.35409(10) 0.0211(4) Uani 1 1 d . . . . .
C29A C 0.3653(4) 0.0419(2) 0.58062(14) 0.0183(6) Uani 0.644(5) 1 d . U P A 1
C30A C 0.4963(10) 0.0681(5) 0.6352(4) 0.0184(13) Uani 0.644(5) 1 d . U P A 1
H30A H 0.599561 0.115361 0.637791 0.022 Uiso 0.644(5) 1 calc R U P A 1
C31A C 0.4802(12) 0.0264(6) 0.6871(5) 0.0181(15) Uani 0.644(5) 1 d . U P A 1
C32A C 0.3315(4) -0.0436(2) 0.68457(14) 0.0167(6) Uani 0.644(5) 1 d . U P A 1
C33A C 0.1944(9) -0.0677(5) 0.6300(4) 0.0253(15) Uani 0.644(5) 1 d . . P A 1
H33A H 0.088709 -0.112218 0.628711 0.030 Uiso 0.644(5) 1 calc R U P A 1
C34A C 0.2114(9) -0.0273(6) 0.5779(4) 0.0271(16) Uani 0.644(5) 1 d . . P A 1
H34A H 0.119404 -0.046230 0.540554 0.032 Uiso 0.644(5) 1 calc R U P A 1
C35A C 0.6278(10) 0.0606(5) 0.7461(3) 0.0345(14) Uani 0.644(5) 1 d . U P A 1
F10A F 0.5743(8) 0.0667(4) 0.8039(3) 0.0403(13) Uani 0.644(5) 1 d . U P A 1
F11A F 0.7325(7) 0.1471(3) 0.7519(2) 0.0606(15) Uani 0.644(5) 1 d . U P A 1
F12A F 0.7326(6) -0.0029(4) 0.7419(3) 0.0544(14) Uani 0.644(5) 1 d . U P A 1
C29B C 0.3653(4) 0.0419(2) 0.58062(14) 0.0183(6) Uani 0.356(5) 1 d . U P A 2
C30B C 0.474(2) 0.0881(11) 0.6451(8) 0.0184(13) Uani 0.356(5) 1 d . U P A 2
H30B H 0.555143 0.149081 0.653564 0.022 Uiso 0.356(5) 1 calc R U P A 2
C31B C 0.459(2) 0.0425(13) 0.6957(10) 0.0181(15) Uani 0.356(5) 1 d . U P A 2
C32B C 0.3315(4) -0.0436(2) 0.68457(14) 0.0167(6) Uani 0.356(5) 1 d . U P A 2
C33B C 0.2407(18) -0.0928(11) 0.6210(8) 0.0253(15) Uani 0.356(5) 1 d . . P A 2
H33B H 0.165852 -0.155874 0.611904 0.030 Uiso 0.356(5) 1 calc R U P A 2
C34B C 0.2591(19) -0.0494(13) 0.5701(9) 0.0271(16) Uani 0.356(5) 1 d . . P A 2
H34B H 0.196021 -0.084208 0.526601 0.032 Uiso 0.356(5) 1 calc R U P A 2
C35B C 0.5812(17) 0.0910(9) 0.7611(6) 0.0345(14) Uani 0.356(5) 1 d . U P A 2
F10B F 0.5060(13) 0.0773(9) 0.8108(5) 0.040(2) Uani 0.356(5) 1 d . U P A 2
F11B F 0.6456(12) 0.1818(7) 0.7706(4) 0.0606(15) Uani 0.356(5) 1 d . U P A 2
F12B F 0.7226(15) 0.0490(10) 0.7645(6) 0.071(3) Uani 0.356(5) 1 d . U P A 2
C36 C 0.2984(4) -0.0977(2) 0.73518(13) 0.0155(6) Uani 1 1 d . . . . .
O23 O 0.1546(3) -0.10209(15) 0.75303(10) 0.0188(4) Uani 1 1 d . . . . .
O24 O 0.4096(3) -0.13991(15) 0.75336(10) 0.0194(4) Uani 1 1 d . . . . .
O41 O 0.7892(3) 0.42645(15) 0.35162(11) 0.0230(5) Uani 1 1 d . . . . .
C41 C 0.9084(4) 0.3840(2) 0.35331(14) 0.0189(6) Uani 1 1 d . . . . .
O42 O 0.8881(3) 0.30064(15) 0.30824(10) 0.0175(4) Uani 1 1 d . . . . .
C42 C 1.0697(5) 0.4230(3) 0.40557(16) 0.0284(7) Uani 1 1 d . . . . .
H42A H 1.168357 0.445378 0.385817 0.043 Uiso 1 1 calc R U . . .
H42B H 1.091472 0.371455 0.424851 0.043 Uiso 1 1 calc R U . . .
H42C H 1.055229 0.477846 0.440334 0.043 Uiso 1 1 calc R U . . .
O51 O 0.1024(3) 0.09738(16) 0.16098(11) 0.0243(5) Uani 1 1 d . . . . .
C51 C 0.2513(4) 0.1408(2) 0.15907(14) 0.0184(6) Uani 1 1 d . . . . .
O52 O 0.3236(3) 0.22412(15) 0.20394(10) 0.0177(4) Uani 1 1 d . . . . .
C52 C 0.3466(5) 0.1026(3) 0.10669(16) 0.0308(7) Uani 1 1 d . . . . .
H52A H 0.426957 0.068330 0.123722 0.046 Uiso 1 1 calc R U . . .
H52B H 0.412055 0.156986 0.093937 0.046 Uiso 1 1 calc R U . . .
H52C H 0.263414 0.057254 0.067920 0.046 Uiso 1 1 calc R U . . .
O61A O 0.0324(16) -0.1721(9) 0.4175(6) 0.080(3) Uani 0.538(9) 1 d . U P B 1
C61A C -0.0881(17) -0.2419(8) 0.3916(6) 0.064(3) Uani 0.538(9) 1 d D U P B 1
N61A N -0.1954(12) -0.2590(6) 0.3363(5) 0.0595(17) Uani 0.538(9) 1 d D U P B 1
C62A C -0.164(2) -0.3246(12) 0.4190(9) 0.087(3) Uani 0.538(9) 1 d D U P B 1
H62A H -0.285058 -0.354906 0.396010 0.130 Uiso 0.538(9) 1 calc R U P B 1
H62B H -0.161195 -0.298445 0.466538 0.130 Uiso 0.538(9) 1 calc R U P B 1
H62C H -0.096285 -0.373617 0.412058 0.130 Uiso 0.538(9) 1 calc R U P B 1
C63A C -0.169(2) -0.1986(12) 0.2934(9) 0.110(5) Uani 0.538(9) 1 d D U P B 1
H63A H -0.269730 -0.218487 0.257049 0.164 Uiso 0.538(9) 1 calc R U P B 1
H63B H -0.064452 -0.205498 0.275282 0.164 Uiso 0.538(9) 1 calc R U P B 1
H63C H -0.154803 -0.130294 0.318530 0.164 Uiso 0.538(9) 1 calc R U P B 1
C64A C -0.334(2) -0.3268(12) 0.2945(8) 0.086(4) Uani 0.538(9) 1 d . U P B 1
H64A H -0.306331 -0.390563 0.282981 0.130 Uiso 0.538(9) 1 calc R U P B 1
H64B H -0.361370 -0.307877 0.254100 0.130 Uiso 0.538(9) 1 calc R U P B 1
H64C H -0.434686 -0.330915 0.316300 0.130 Uiso 0.538(9) 1 calc R U P B 1
O61B O 0.0855(17) -0.1712(12) 0.3994(7) 0.079(4) Uani 0.462(9) 1 d . U P B 2
C61B C -0.0564(17) -0.2067(8) 0.3646(6) 0.056(3) Uani 0.462(9) 1 d D U P B 2
N61B N -0.1747(14) -0.2831(8) 0.3705(6) 0.0595(17) Uani 0.462(9) 1 d D U P B 2
C62B C -0.090(2) -0.1639(12) 0.3120(9) 0.087(3) Uani 0.462(9) 1 d D U P B 2
H62D H -0.197515 -0.142402 0.313864 0.130 Uiso 0.462(9) 1 calc R U P B 2
H62E H -0.101116 -0.212387 0.269272 0.130 Uiso 0.462(9) 1 calc R U P B 2
H62F H 0.006902 -0.107716 0.317059 0.130 Uiso 0.462(9) 1 calc R U P B 2
C63B C -0.111(3) -0.3115(18) 0.4342(11) 0.110(5) Uani 0.462(9) 1 d D U P B 2
H63D H -0.116587 -0.381474 0.422220 0.164 Uiso 0.462(9) 1 calc R U P B 2
H63E H -0.185572 -0.296210 0.466407 0.164 Uiso 0.462(9) 1 calc R U P B 2
H63F H 0.009131 -0.274418 0.453731 0.164 Uiso 0.462(9) 1 calc R U P B 2
C64B C -0.333(2) -0.3414(12) 0.3269(8) 0.074(4) Uani 0.462(9) 1 d . U P B 2
H64D H -0.431338 -0.332572 0.348936 0.111 Uiso 0.462(9) 1 calc R U P B 2
H64E H -0.330292 -0.410255 0.315637 0.111 Uiso 0.462(9) 1 calc R U P B 2
H64F H -0.346714 -0.321276 0.286389 0.111 Uiso 0.462(9) 1 calc R U P B 2
N71A N 0.2541(17) 0.1594(8) 0.9003(6) 0.056(2) Uani 0.651(8) 1 d . U P C 1
C71A C 0.3251(18) 0.2501(6) 0.9336(5) 0.082(3) Uani 0.651(8) 1 d . . P C 1
H71A H 0.415361 0.262792 0.970772 0.098 Uiso 0.651(8) 1 calc R U P C 1
C73A C 0.2851(15) 0.0777(7) 0.9189(5) 0.053(2) Uani 0.651(8) 1 d . U P C 1
H73D H 0.301968 0.029535 0.880343 0.080 Uiso 0.651(8) 1 calc R U P C 1
H73E H 0.185310 0.048610 0.935625 0.080 Uiso 0.651(8) 1 calc R U P C 1
H73F H 0.389488 0.098157 0.953715 0.080 Uiso 0.651(8) 1 calc R U P C 1
C74A C 0.1224(15) 0.1346(8) 0.8383(5) 0.088(3) Uani 0.651(8) 1 d . U P C 1
H74A H 0.016440 0.090439 0.841629 0.132 Uiso 0.651(8) 1 calc R U P C 1
H74B H 0.168779 0.102706 0.800462 0.132 Uiso 0.651(8) 1 calc R U P C 1
H74C H 0.095416 0.194487 0.831988 0.132 Uiso 0.651(8) 1 calc R U P C 1
O71A O 0.2856(13) 0.3179(5) 0.9210(4) 0.101(3) Uani 0.651(8) 1 d . U P C 1
N71B N 0.247(3) 0.1808(17) 0.9104(12) 0.056(2) Uani 0.349(8) 1 d . U P C 2
C71B C 0.150(3) 0.2089(11) 0.8767(7) 0.070(5) Uani 0.349(8) 1 d . . P C 2
H71B H 0.072378 0.158985 0.841142 0.084 Uiso 0.349(8) 1 calc R U P C 2
O71B O 0.136(2) 0.2878(10) 0.8802(7) 0.085(4) Uani 0.349(8) 1 d . U P C 2
C73B C 0.234(4) 0.083(2) 0.9029(15) 0.100(11) Uani 0.349(8) 1 d . U P C 2
H73A H 0.197533 0.066094 0.941718 0.150 Uiso 0.349(8) 1 calc R U P C 2
H73B H 0.346969 0.068505 0.898663 0.150 Uiso 0.349(8) 1 calc R U P C 2
H73C H 0.147781 0.043493 0.862997 0.150 Uiso 0.349(8) 1 calc R U P C 2
C74B C 0.360(3) 0.2545(15) 0.9750(12) 0.088(3) Uani 0.349(8) 1 d . U P C 2
H74D H 0.451758 0.226972 0.991769 0.132 Uiso 0.349(8) 1 calc R U P C 2
H74E H 0.287110 0.268093 1.008210 0.132 Uiso 0.349(8) 1 calc R U P C 2
H74F H 0.411887 0.315316 0.965886 0.132 Uiso 0.349(8) 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
O21 Yb1 O23 87.29(8) . 2_556 ?
O21 Yb1 O3 176.51(8) . 2_565 ?
O23 Yb1 O3 95.10(8) 2_556 2_565 ?
O21 Yb1 O1 95.50(8) . . ?
O23 Yb1 O1 154.02(8) 2_556 . ?
O3 Yb1 O1 81.24(8) 2_565 . ?
O21 Yb1 O42 88.74(8) . 1_455 ?
O23 Yb1 O42 76.31(7) 2_556 1_455 ?
O3 Yb1 O42 89.36(8) 2_565 1_455 ?
O1 Yb1 O42 77.94(7) . 1_455 ?
O21 Yb1 O51 101.67(8) . . ?
O23 Yb1 O51 79.59(8) 2_556 . ?
O3 Yb1 O51 81.29(8) 2_565 . ?
O1 Yb1 O51 124.67(8) . . ?
O42 Yb1 O51 153.22(8) 1_455 . ?
O21 Yb1 O52 84.25(8) . . ?
O23 Yb1 O52 130.44(7) 2_556 . ?
O3 Yb1 O52 96.08(8) 2_565 . ?
O1 Yb1 O52 75.51(7) . . ?
O42 Yb1 O52 151.70(7) 1_455 . ?
O51 Yb1 O52 54.89(7) . . ?
O21 Yb1 C51 95.52(9) . . ?
O23 Yb1 C51 105.28(8) 2_556 . ?
O3 Yb1 C51 86.31(8) 2_565 . ?
O1 Yb1 C51 100.16(8) . . ?
O42 Yb1 C51 175.50(8) 1_455 . ?
O51 Yb1 C51 26.73(8) . . ?
O52 Yb1 C51 28.31(8) . . ?
O21 Yb1 Yb2 113.90(6) . 1_455 ?
O23 Yb1 Yb2 65.91(5) 2_556 1_455 ?
O3 Yb1 Yb2 65.02(6) 2_565 1_455 ?
O1 Yb1 Yb2 89.60(6) . 1_455 ?
O42 Yb1 Yb2 28.72(5) 1_455 1_455 ?
O51 Yb1 Yb2 127.78(6) . 1_455 ?
O52 Yb1 Yb2 157.85(5) . 1_455 ?
C51 Yb1 Yb2 148.04(6) . 1_455 ?
O21 Yb1 Yb2 63.62(6) . . ?
O23 Yb1 Yb2 138.90(5) 2_556 . ?
O3 Yb1 Yb2 115.52(6) 2_565 . ?
O1 Yb1 Yb2 62.82(6) . . ?
O42 Yb1 Yb2 127.52(5) 1_455 . ?
O51 Yb1 Yb2 78.85(6) . . ?
O52 Yb1 Yb2 27.36(5) . . ?
C51 Yb1 Yb2 53.88(6) . . ?
Yb2 Yb1 Yb2 150.962(5) 1_455 . ?
O22 Yb2 O2 96.02(8) . . ?
O22 Yb2 O4 174.20(8) . 2_665 ?
O2 Yb2 O4 87.34(8) . 2_665 ?
O22 Yb2 O24 80.78(8) . 2_656 ?
O2 Yb2 O24 152.96(8) . 2_656 ?
O4 Yb2 O24 94.07(8) 2_665 2_656 ?
O22 Yb2 O52 88.27(8) . . ?
O2 Yb2 O52 75.85(7) . . ?
O4 Yb2 O52 87.97(8) 2_665 . ?
O24 Yb2 O52 77.22(7) 2_656 . ?
O22 Yb2 O41 82.33(8) . . ?
O2 Yb2 O41 79.76(8) . . ?
O4 Yb2 O41 102.96(8) 2_665 . ?
O24 Yb2 O41 125.81(7) 2_656 . ?
O52 Yb2 O41 152.75(8) . . ?
O22 Yb2 O42 96.80(8) . . ?
O2 Yb2 O42 130.52(7) . . ?
O4 Yb2 O42 84.50(7) 2_665 . ?
O24 Yb2 O42 76.42(7) 2_656 . ?
O52 Yb2 O42 151.94(7) . . ?
O41 Yb2 O42 55.11(7) . . ?
O22 Yb2 C41 87.43(8) . . ?
O2 Yb2 C41 105.37(8) . . ?
O4 Yb2 C41 96.26(8) 2_665 . ?
O24 Yb2 C41 101.32(8) 2_656 . ?
O52 Yb2 C41 175.64(8) . . ?
O41 Yb2 C41 26.78(8) . . ?
O42 Yb2 C41 28.46(8) . . ?
O22 Yb2 Yb1 115.64(6) . 1_655 ?
O2 Yb2 Yb1 138.86(5) . 1_655 ?
O4 Yb2 Yb1 63.68(6) 2_665 1_655 ?
O24 Yb2 Yb1 63.14(5) 2_656 1_655 ?
O52 Yb2 Yb1 127.58(5) . 1_655 ?
O41 Yb2 Yb1 79.28(6) . 1_655 ?
O42 Yb2 Yb1 27.39(5) . 1_655 ?
C41 Yb2 Yb1 54.12(6) . 1_655 ?
O22 Yb2 Yb1 64.12(6) . . ?
O2 Yb2 Yb1 65.79(5) . . ?
O4 Yb2 Yb1 113.39(6) 2_665 . ?
O24 Yb2 Yb1 89.12(5) 2_656 . ?
O52 Yb2 Yb1 28.75(5) . . ?
O41 Yb2 Yb1 127.30(6) . . ?
O42 Yb2 Yb1 158.00(5) . . ?
C41 Yb2 Yb1 147.86(6) . . ?
Yb1 Yb2 Yb1 150.962(5) 1_655 . ?
C6 C1 C2 118.3(3) . . ?
C6 C1 C7 115.6(3) . . ?
C2 C1 C7 126.0(3) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 C8 118.2(3) . . ?
C1 C2 C8 121.2(2) . . ?
C2 C3 C4 120.8(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 118.4(3) . . ?
C5 C4 C9 119.4(3) . . ?
C3 C4 C9 122.1(3) . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C1 C6 C5 121.1(3) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
O1 C7 O2 124.3(2) . . ?
O1 C7 C1 118.8(3) . . ?
O2 C7 C1 116.8(2) . . ?
C7 O1 Yb1 131.47(19) . . ?
C7 O2 Yb2 132.89(18) . . ?
F1 C8 F3 106.9(3) . . ?
F1 C8 F2 106.5(3) . . ?
F3 C8 F2 106.3(3) . . ?
F1 C8 C2 111.7(2) . . ?
F3 C8 C2 112.4(3) . . ?
F2 C8 C2 112.6(3) . . ?
C14 C9 C10 118.3(3) . . ?
C14 C9 C4 120.6(3) . . ?
C10 C9 C4 121.1(3) . . ?
C11 C10 C9 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 C15 117.7(3) . . ?
C12 C11 C15 122.2(3) . . ?
C13 C12 C11 118.3(3) . . ?
C13 C12 C16 116.8(3) . . ?
C11 C12 C16 124.9(3) . . ?
C12 C13 C14 121.3(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C9 C14 C13 120.7(3) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
F4 C15 F5 107.2(3) . . ?
F4 C15 F6 106.5(3) . . ?
F5 C15 F6 105.9(3) . . ?
F4 C15 C11 112.5(3) . . ?
F5 C15 C11 112.9(3) . . ?
F6 C15 C11 111.3(3) . . ?
O3 C16 O4 125.0(3) . . ?
O3 C16 C12 119.0(3) . . ?
O4 C16 C12 116.0(2) . . ?
C16 O3 Yb1 139.11(19) . 2_565 ?
C16 O4 Yb2 143.36(19) . 2_665 ?
C22A C21A C26A 119.5(8) . . ?
C22A C21A C27 124.7(6) . . ?
C26A C21A C27 115.6(7) . . ?
C21A C22A C23A 120.7(9) . . ?
C21A C22A C28A 122.3(10) . . ?
C23A C22A C28A 116.8(9) . . ?
C22A C23A C24A 120.4(8) . . ?
C22A C23A H23A 119.8 . . ?
C24A C23A H23A 119.8 . . ?
C25A C24A C23A 118.1(7) . . ?
C25A C24A C29A 119.9(5) . . ?
C23A C24A C29A 122.0(5) . . ?
C26A C25A C24A 121.2(11) . . ?
C26A C25A H25A 119.4 . . ?
C24A C25A H25A 119.4 . . ?
C25A C26A C21A 119.7(12) . . ?
C25A C26A H26A 120.1 . . ?
C21A C26A H26A 120.1 . . ?
F8A C28A F7A 106.7(7) . . ?
F8A C28A F9A 107.4(6) . . ?
F7A C28A F9A 105.8(6) . . ?
F8A C28A C22A 111.8(7) . . ?
F7A C28A C22A 111.7(7) . . ?
F9A C28A C22A 113.0(7) . . ?
C26B C21B C22B 117.2(10) . . ?
C26B C21B C27 116.9(8) . . ?
C22B C21B C27 125.9(6) . . ?
C23B C22B C21B 119.5(10) . . ?
C23B C22B C28B 118.3(10) . . ?
C21B C22B C28B 122.1(11) . . ?
C24B C23B C22B 121.8(9) . . ?
C24B C23B H23B 119.1 . . ?
C22B C23B H23B 119.1 . . ?
C23B C24B C25B 118.8(8) . . ?
C23B C24B C29B 122.1(5) . . ?
C25B C24B C29B 119.1(6) . . ?
C24B C25B C26B 119.8(13) . . ?
C24B C25B H25B 120.1 . . ?
C26B C25B H25B 120.1 . . ?
C21B C26B C25B 122.8(15) . . ?
C21B C26B H26B 118.6 . . ?
C25B C26B H26B 118.6 . . ?
F8B C28B F7B 106.2(7) . . ?
F8B C28B F9B 107.5(7) . . ?
F7B C28B F9B 106.4(8) . . ?
F8B C28B C22B 113.4(8) . . ?
F7B C28B C22B 110.8(8) . . ?
F9B C28B C22B 112.0(7) . . ?
O22 C27 O21 124.4(2) . . ?
O22 C27 C21A 119.2(3) . . ?
O21 C27 C21A 116.4(3) . . ?
O22 C27 C21B 119.2(3) . . ?
O21 C27 C21B 116.4(3) . . ?
C27 O21 Yb1 143.35(19) . . ?
C27 O22 Yb2 140.26(19) . . ?
C30A C29A C34A 118.8(5) . . ?
C30A C29A C24A 122.7(4) . . ?
C34A C29A C24A 118.3(4) . . ?
C29A C30A C31A 121.2(7) . . ?
C29A C30A H30A 119.4 . . ?
C31A C30A H30A 119.4 . . ?
C32A C31A C30A 120.8(8) . . ?
C32A C31A C35A 121.1(8) . . ?
C30A C31A C35A 118.0(8) . . ?
C31A C32A C33A 118.1(6) . . ?
C31A C32A C36 126.8(5) . . ?
C33A C32A C36 115.0(4) . . ?
C34A C33A C32A 121.0(6) . . ?
C34A C33A H33A 119.5 . . ?
C32A C33A H33A 119.5 . . ?
C33A C34A C29A 120.0(6) . . ?
C33A C34A H34A 120.0 . . ?
C29A C34A H34A 120.0 . . ?
F11A C35A F10A 107.2(6) . . ?
F11A C35A F12A 105.4(6) . . ?
F10A C35A F12A 105.6(6) . . ?
F11A C35A C31A 113.8(6) . . ?
F10A C35A C31A 113.2(7) . . ?
F12A C35A C31A 111.1(6) . . ?
C34B C29B C30B 117.4(10) . . ?
C34B C29B C24B 121.2(8) . . ?
C30B C29B C24B 121.3(7) . . ?
C31B C30B C29B 119.6(13) . . ?
C31B C30B H30B 120.2 . . ?
C29B C30B H30B 120.2 . . ?
C32B C31B C30B 120.0(15) . . ?
C32B C31B C35B 122.3(16) . . ?
C30B C31B C35B 117.7(15) . . ?
C33B C32B C31B 119.6(11) . . ?
C33B C32B C36 114.7(7) . . ?
C31B C32B C36 125.2(9) . . ?
C32B C33B C34B 119.8(14) . . ?
C32B C33B H33B 120.1 . . ?
C34B C33B H33B 120.1 . . ?
C29B C34B C33B 122.4(15) . . ?
C29B C34B H34B 118.8 . . ?
C33B C34B H34B 118.8 . . ?
F11B C35B F10B 110.3(12) . . ?
F11B C35B F12B 105.8(11) . . ?
F10B C35B F12B 105.5(11) . . ?
F11B C35B C31B 113.4(12) . . ?
F10B C35B C31B 111.2(12) . . ?
F12B C35B C31B 110.2(12) . . ?
O23 C36 O24 124.5(3) . . ?
O23 C36 C32B 116.6(3) . . ?
O24 C36 C32B 118.8(3) . . ?
O23 C36 C32A 116.6(3) . . ?
O24 C36 C32A 118.8(3) . . ?
C36 O23 Yb1 133.41(19) . 2_556 ?
C36 O24 Yb2 131.27(19) . 2_656 ?
C41 O41 Yb2 95.43(18) . . ?
O41 C41 O42 118.0(3) . . ?
O41 C41 C42 122.5(3) . . ?
O42 C41 C42 119.4(3) . . ?
O41 C41 Yb2 57.79(16) . . ?
O42 C41 Yb2 60.60(15) . . ?
C42 C41 Yb2 172.3(2) . . ?
C41 O42 Yb1 136.68(19) . 1_655 ?
C41 O42 Yb2 90.94(18) . . ?
Yb1 O42 Yb2 123.89(9) 1_655 . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C51 O51 Yb1 95.33(18) . . ?
O51 C51 O52 118.2(3) . . ?
O51 C51 C52 122.4(3) . . ?
O52 C51 C52 119.3(3) . . ?
O51 C51 Yb1 57.95(16) . . ?
O52 C51 Yb1 60.75(15) . . ?
C52 C51 Yb1 171.8(2) . . ?
C51 O52 Yb2 136.36(18) . . ?
C51 O52 Yb1 90.95(17) . . ?
Yb2 O52 Yb1 123.89(9) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O61A C61A N61A 127.6(13) . . ?
O61A C61A C62A 128.8(14) . . ?
N61A C61A C62A 103.3(12) . . ?
C61A N61A C64A 142.1(12) . . ?
C61A N61A C63A 121.7(12) . . ?
C64A N61A C63A 95.8(12) . . ?
C61A C62A H62A 109.5 . . ?
C61A C62A H62B 109.5 . . ?
H62A C62A H62B 109.5 . . ?
C61A C62A H62C 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
N61A C63A H63A 109.5 . . ?
N61A C63A H63B 109.5 . . ?
H63A C63A H63B 109.5 . . ?
N61A C63A H63C 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
N61A C64A H64A 109.5 . . ?
N61A C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
N61A C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
O61B C61B N61B 125.1(14) . . ?
O61B C61B C62B 113.9(15) . . ?
N61B C61B C62B 120.9(13) . . ?
C61B N61B C64B 130.5(13) . . ?
C61B N61B C63B 110.5(14) . . ?
C64B N61B C63B 118.9(15) . . ?
C61B C62B H62D 109.5 . . ?
C61B C62B H62E 109.5 . . ?
H62D C62B H62E 109.5 . . ?
C61B C62B H62F 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
N61B C63B H63D 109.5 . . ?
N61B C63B H63E 109.5 . . ?
H63D C63B H63E 109.5 . . ?
N61B C63B H63F 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
N61B C64B H64D 109.5 . . ?
N61B C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
N61B C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
C71A N71A C73A 125.5(12) . . ?
C71A N71A C74A 120.4(11) . . ?
C73A N71A C74A 114.1(10) . . ?
O71A C71A N71A 124.8(13) . . ?
O71A C71A H71A 117.6 . . ?
N71A C71A H71A 117.6 . . ?
N71A C73A H73D 109.5 . . ?
N71A C73A H73E 109.5 . . ?
H73D C73A H73E 109.5 . . ?
N71A C73A H73F 109.5 . . ?
H73D C73A H73F 109.5 . . ?
H73E C73A H73F 109.5 . . ?
N71A C74A H74A 109.5 . . ?
N71A C74A H74B 109.5 . . ?
H74A C74A H74B 109.5 . . ?
N71A C74A H74C 109.5 . . ?
H74A C74A H74C 109.5 . . ?
H74B C74A H74C 109.5 . . ?
C71B N71B C73B 122(2) . . ?
C71B N71B C74B 118(2) . . ?
C73B N71B C74B 117(2) . . ?
O71B C71B N71B 130(2) . . ?
O71B C71B H71B 114.8 . . ?
N71B C71B H71B 114.8 . . ?
N71B C73B H73A 109.5 . . ?
N71B C73B H73B 109.5 . . ?
H73A C73B H73B 109.5 . . ?
N71B C73B H73C 109.5 . . ?
H73A C73B H73C 109.5 . . ?
H73B C73B H73C 109.5 . . ?
N71B C74B H74D 109.5 . . ?
N71B C74B H74E 109.5 . . ?
H74D C74B H74E 109.5 . . ?
N71B C74B H74F 109.5 . . ?
H74D C74B H74F 109.5 . . ?
H74E C74B H74F 109.5 . . ?
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 O21 2.207(2) . ?
Yb1 O23 2.228(2) 2_556 ?
Yb1 O3 2.229(2) 2_565 ?
Yb1 O1 2.244(2) . ?
Yb1 O42 2.290(2) 1_455 ?
Yb1 O51 2.344(2) . ?
Yb1 O52 2.403(2) . ?
Yb1 C51 2.754(3) . ?
Yb2 O22 2.2107(19) . ?
Yb2 O2 2.220(2) . ?
Yb2 O4 2.224(2) 2_665 ?
Yb2 O24 2.251(2) 2_656 ?
Yb2 O52 2.296(2) . ?
Yb2 O41 2.333(2) . ?
Yb2 O42 2.392(2) . ?
Yb2 C41 2.745(3) . ?
C1 C6 1.391(4) . ?
C1 C2 1.399(4) . ?
C1 C7 1.503(4) . ?
C2 C3 1.393(4) . ?
C2 C8 1.510(4) . ?
C3 C4 1.396(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(4) . ?
C4 C9 1.494(4) . ?
C5 C6 1.391(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O1 1.258(4) . ?
C7 O2 1.260(4) . ?
C8 F1 1.337(4) . ?
C8 F3 1.338(4) . ?
C8 F2 1.340(4) . ?
C9 C14 1.389(4) . ?
C9 C10 1.398(4) . ?
C10 C11 1.397(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.406(4) . ?
C11 C15 1.509(4) . ?
C12 C13 1.389(4) . ?
C12 C16 1.512(4) . ?
C13 C14 1.392(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 F4 1.338(5) . ?
C15 F5 1.339(5) . ?
C15 F6 1.346(4) . ?
C16 O3 1.249(4) . ?
C16 O4 1.263(4) . ?
C21A C22A 1.365(12) . ?
C21A C26A 1.432(16) . ?
C21A C27 1.508(4) . ?
C22A C23A 1.411(17) . ?
C22A C28A 1.506(13) . ?
C23A C24A 1.416(9) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.406(13) . ?
C24A C29A 1.496(4) . ?
C25A C26A 1.39(2) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C28A F8A 1.337(9) . ?
C28A F7A 1.346(8) . ?
C28A F9A 1.349(10) . ?
C21B C26B 1.368(19) . ?
C21B C22B 1.432(13) . ?
C21B C27 1.508(4) . ?
C22B C23B 1.393(19) . ?
C22B C28B 1.524(15) . ?
C23B C24B 1.376(11) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.389(15) . ?
C24B C29B 1.496(4) . ?
C25B C26B 1.39(2) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C28B F8B 1.336(10) . ?
C28B F7B 1.341(9) . ?
C28B F9B 1.342(11) . ?
C27 O22 1.250(4) . ?
C27 O21 1.263(4) . ?
C29A C30A 1.374(9) . ?
C29A C34A 1.411(9) . ?
C30A C31A 1.399(14) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.390(10) . ?
C31A C35A 1.507(12) . ?
C32A C33A 1.406(8) . ?
C32A C36 1.510(4) . ?
C33A C34A 1.393(11) . ?
C33A H33A 0.9500 . ?
C34A H34A 0.9500 . ?
C35A F11A 1.334(7) . ?
C35A F10A 1.342(9) . ?
C35A F12A 1.368(9) . ?
C29B C34B 1.375(18) . ?
C29B C30B 1.439(16) . ?
C30B C31B 1.41(3) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.396(19) . ?
C31B C35B 1.50(2) . ?
C32B C33B 1.381(17) . ?
C32B C36 1.510(4) . ?
C33B C34B 1.40(2) . ?
C33B H33B 0.9500 . ?
C34B H34B 0.9500 . ?
C35B F11B 1.276(14) . ?
C35B F10B 1.322(16) . ?
C35B F12B 1.397(17) . ?
C36 O23 1.255(4) . ?
C36 O24 1.257(3) . ?
O41 C41 1.242(4) . ?
C41 O42 1.308(4) . ?
C41 C42 1.494(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O51 C51 1.244(4) . ?
C51 O52 1.306(4) . ?
C51 C52 1.488(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
O61A C61A 1.204(16) . ?
C61A N61A 1.298(17) . ?
C61A C62A 1.527(18) . ?
N61A C64A 1.361(16) . ?
N61A C63A 1.430(17) . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A H62C 0.9800 . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A H63C 0.9800 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
O61B C61B 1.205(18) . ?
C61B N61B 1.355(18) . ?
C61B C62B 1.436(17) . ?
N61B C64B 1.431(18) . ?
N61B C63B 1.57(2) . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
C63B H63D 0.9800 . ?
C63B H63E 0.9800 . ?
C63B H63F 0.9800 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
N71A C71A 1.301(14) . ?
N71A C73A 1.408(16) . ?
N71A C74A 1.491(16) . ?
C71A O71A 1.182(12) . ?
C71A H71A 0.9500 . ?
C73A H73D 0.9800 . ?
C73A H73E 0.9800 . ?
C73A H73F 0.9800 . ?
C74A H74A 0.9800 . ?
C74A H74B 0.9800 . ?
C74A H74C 0.9800 . ?
N71B C71B 1.19(3) . ?
N71B C73B 1.39(4) . ?
N71B C74B 1.55(3) . ?
C71B O71B 1.168(18) . ?
C71B H71B 0.9500 . ?
C73B H73A 0.9800 . ?
C73B H73B 0.9800 . ?
C73B H73C 0.9800 . ?
C74B H74D 0.9800 . ?
C74B H74E 0.9800 . ?
C74B H74F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.3(5) . . . . ?
C7 C1 C2 C3 -176.2(3) . . . . ?
C6 C1 C2 C8 -178.4(3) . . . . ?
C7 C1 C2 C8 5.1(5) . . . . ?
C1 C2 C3 C4 0.8(5) . . . . ?
C8 C2 C3 C4 179.6(3) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C2 C3 C4 C9 -179.5(3) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C9 C4 C5 C6 178.5(3) . . . . ?
C2 C1 C6 C5 -1.4(5) . . . . ?
C7 C1 C6 C5 175.4(3) . . . . ?
C4 C5 C6 C1 1.4(6) . . . . ?
C6 C1 C7 O1 -126.3(3) . . . . ?
C2 C1 C7 O1 50.2(4) . . . . ?
C6 C1 C7 O2 49.1(4) . . . . ?
C2 C1 C7 O2 -134.3(3) . . . . ?
O2 C7 O1 Yb1 -68.8(4) . . . . ?
C1 C7 O1 Yb1 106.2(3) . . . . ?
O1 C7 O2 Yb2 51.6(4) . . . . ?
C1 C7 O2 Yb2 -123.5(2) . . . . ?
C3 C2 C8 F1 -20.6(5) . . . . ?
C1 C2 C8 F1 158.2(3) . . . . ?
C3 C2 C8 F3 -140.7(3) . . . . ?
C1 C2 C8 F3 38.1(4) . . . . ?
C3 C2 C8 F2 99.3(3) . . . . ?
C1 C2 C8 F2 -81.9(4) . . . . ?
C5 C4 C9 C14 23.7(5) . . . . ?
C3 C4 C9 C14 -157.6(3) . . . . ?
C5 C4 C9 C10 -153.5(3) . . . . ?
C3 C4 C9 C10 25.3(5) . . . . ?
C14 C9 C10 C11 -1.0(5) . . . . ?
C4 C9 C10 C11 176.2(3) . . . . ?
C9 C10 C11 C12 -2.0(5) . . . . ?
C9 C10 C11 C15 -178.2(3) . . . . ?
C10 C11 C12 C13 2.6(5) . . . . ?
C15 C11 C12 C13 178.7(3) . . . . ?
C10 C11 C12 C16 -178.1(3) . . . . ?
C15 C11 C12 C16 -2.0(5) . . . . ?
C11 C12 C13 C14 -0.4(5) . . . . ?
C16 C12 C13 C14 -179.7(3) . . . . ?
C10 C9 C14 C13 3.3(5) . . . . ?
C4 C9 C14 C13 -173.9(3) . . . . ?
C12 C13 C14 C9 -2.7(5) . . . . ?
C10 C11 C15 F4 132.3(3) . . . . ?
C12 C11 C15 F4 -43.9(5) . . . . ?
C10 C11 C15 F5 -106.2(4) . . . . ?
C12 C11 C15 F5 77.6(4) . . . . ?
C10 C11 C15 F6 12.8(5) . . . . ?
C12 C11 C15 F6 -163.4(3) . . . . ?
C13 C12 C16 O3 139.1(3) . . . . ?
C11 C12 C16 O3 -40.2(4) . . . . ?
C13 C12 C16 O4 -39.8(4) . . . . ?
C11 C12 C16 O4 140.9(3) . . . . ?
O4 C16 O3 Yb1 25.9(5) . . . 2_565 ?
C12 C16 O3 Yb1 -152.9(2) . . . 2_565 ?
O3 C16 O4 Yb2 -1.5(5) . . . 2_665 ?
C12 C16 O4 Yb2 177.3(2) . . . 2_665 ?
C26A C21A C22A C23A -5.6(10) . . . . ?
C27 C21A C22A C23A 178.3(5) . . . . ?
C26A C21A C22A C28A 179.3(7) . . . . ?
C27 C21A C22A C28A 3.1(10) . . . . ?
C21A C22A C23A C24A 2.7(11) . . . . ?
C28A C22A C23A C24A 178.1(6) . . . . ?
C22A C23A C24A C25A 2.3(9) . . . . ?
C22A C23A C24A C29A -177.3(6) . . . . ?
C23A C24A C25A C26A -4.5(9) . . . . ?
C29A C24A C25A C26A 175.2(6) . . . . ?
C24A C25A C26A C21A 1.7(11) . . . . ?
C22A C21A C26A C25A 3.5(10) . . . . ?
C27 C21A C26A C25A 179.9(6) . . . . ?
C21A C22A C28A F8A 41.4(11) . . . . ?
C23A C22A C28A F8A -134.0(7) . . . . ?
C21A C22A C28A F7A 160.9(7) . . . . ?
C23A C22A C28A F7A -14.4(11) . . . . ?
C21A C22A C28A F9A -79.9(9) . . . . ?
C23A C22A C28A F9A 104.8(8) . . . . ?
C26B C21B C22B C23B 2.2(12) . . . . ?
C27 C21B C22B C23B -176.9(6) . . . . ?
C26B C21B C22B C28B -174.8(8) . . . . ?
C27 C21B C22B C28B 6.2(12) . . . . ?
C21B C22B C23B C24B -3.3(13) . . . . ?
C28B C22B C23B C24B 173.7(8) . . . . ?
C22B C23B C24B C25B 2.1(11) . . . . ?
C22B C23B C24B C29B -174.8(7) . . . . ?
C23B C24B C25B C26B 0.1(10) . . . . ?
C29B C24B C25B C26B 177.2(6) . . . . ?
C22B C21B C26B C25B 0.0(11) . . . . ?
C27 C21B C26B C25B 179.2(7) . . . . ?
C24B C25B C26B C21B -1.2(12) . . . . ?
C23B C22B C28B F8B -131.4(9) . . . . ?
C21B C22B C28B F8B 45.6(12) . . . . ?
C23B C22B C28B F7B -12.0(13) . . . . ?
C21B C22B C28B F7B 165.0(8) . . . . ?
C23B C22B C28B F9B 106.7(10) . . . . ?
C21B C22B C28B F9B -76.3(10) . . . . ?
C22A C21A C27 O22 42.1(6) . . . . ?
C26A C21A C27 O22 -134.2(5) . . . . ?
C22A C21A C27 O21 -139.3(5) . . . . ?
C26A C21A C27 O21 44.4(5) . . . . ?
C26B C21B C27 O22 -156.1(5) . . . . ?
C22B C21B C27 O22 22.9(7) . . . . ?
C26B C21B C27 O21 22.5(6) . . . . ?
C22B C21B C27 O21 -158.5(6) . . . . ?
O22 C27 O21 Yb1 5.5(6) . . . . ?
C21A C27 O21 Yb1 -173.0(2) . . . . ?
C21B C27 O21 Yb1 -173.0(2) . . . . ?
O21 C27 O22 Yb2 -29.4(5) . . . . ?
C21A C27 O22 Yb2 149.1(2) . . . . ?
C21B C27 O22 Yb2 149.1(2) . . . . ?
C25A C24A C29A C30A 156.1(5) . . . . ?
C23A C24A C29A C30A -24.3(6) . . . . ?
C25A C24A C29A C34A -28.9(6) . . . . ?
C23A C24A C29A C34A 150.8(5) . . . . ?
C34A C29A C30A C31A 1.0(8) . . . . ?
C24A C29A C30A C31A 176.0(5) . . . . ?
C29A C30A C31A C32A 0.7(9) . . . . ?
C29A C30A C31A C35A -178.6(5) . . . . ?
C30A C31A C32A C33A -3.2(8) . . . . ?
C35A C31A C32A C33A 176.1(6) . . . . ?
C30A C31A C32A C36 177.5(4) . . . . ?
C35A C31A C32A C36 -3.2(9) . . . . ?
C31A C32A C33A C34A 4.1(8) . . . . ?
C36 C32A C33A C34A -176.5(5) . . . . ?
C32A C33A C34A C29A -2.6(9) . . . . ?
C30A C29A C34A C33A 0.0(8) . . . . ?
C24A C29A C34A C33A -175.3(5) . . . . ?
C32A C31A C35A F11A -159.4(6) . . . . ?
C30A C31A C35A F11A 19.9(10) . . . . ?
C32A C31A C35A F10A -36.7(9) . . . . ?
C30A C31A C35A F10A 142.6(6) . . . . ?
C32A C31A C35A F12A 81.8(8) . . . . ?
C30A C31A C35A F12A -98.9(7) . . . . ?
C23B C24B C29B C34B -161.1(8) . . . . ?
C25B C24B C29B C34B 21.9(8) . . . . ?
C23B C24B C29B C30B 16.2(9) . . . . ?
C25B C24B C29B C30B -160.8(8) . . . . ?
C34B C29B C30B C31B -4.5(16) . . . . ?
C24B C29B C30B C31B 178.1(11) . . . . ?
C29B C30B C31B C32B -4(2) . . . . ?
C29B C30B C31B C35B 177.0(12) . . . . ?
C30B C31B C32B C33B 11.2(19) . . . . ?
C35B C31B C32B C33B -170.2(12) . . . . ?
C30B C31B C32B C36 -177.9(10) . . . . ?
C35B C31B C32B C36 0.7(19) . . . . ?
C31B C32B C33B C34B -9.0(15) . . . . ?
C36 C32B C33B C34B 179.2(9) . . . . ?
C30B C29B C34B C33B 6.9(15) . . . . ?
C24B C29B C34B C33B -175.7(9) . . . . ?
C32B C33B C34B C29B -0.2(17) . . . . ?
C32B C31B C35B F11B -157.2(13) . . . . ?
C30B C31B C35B F11B 21(2) . . . . ?
C32B C31B C35B F10B -32.3(19) . . . . ?
C30B C31B C35B F10B 146.4(14) . . . . ?
C32B C31B C35B F12B 84.4(17) . . . . ?
C30B C31B C35B F12B -97.0(16) . . . . ?
C33B C32B C36 O23 -73.6(7) . . . . ?
C31B C32B C36 O23 115.1(9) . . . . ?
C33B C32B C36 O24 102.0(6) . . . . ?
C31B C32B C36 O24 -69.3(10) . . . . ?
C31A C32A C36 O23 132.6(5) . . . . ?
C33A C32A C36 O23 -46.7(5) . . . . ?
C31A C32A C36 O24 -51.7(5) . . . . ?
C33A C32A C36 O24 128.9(4) . . . . ?
O24 C36 O23 Yb1 -49.2(4) . . . 2_556 ?
C32B C36 O23 Yb1 126.1(2) . . . 2_556 ?
C32A C36 O23 Yb1 126.1(2) . . . 2_556 ?
O23 C36 O24 Yb2 67.7(4) . . . 2_656 ?
C32B C36 O24 Yb2 -107.5(3) . . . 2_656 ?
C32A C36 O24 Yb2 -107.5(3) . . . 2_656 ?
Yb2 O41 C41 O42 7.3(3) . . . . ?
Yb2 O41 C41 C42 -170.9(2) . . . . ?
O41 C41 O42 Yb1 139.0(2) . . . 1_655 ?
C42 C41 O42 Yb1 -42.7(4) . . . 1_655 ?
Yb2 C41 O42 Yb1 146.1(2) . . . 1_655 ?
O41 C41 O42 Yb2 -7.1(3) . . . . ?
C42 C41 O42 Yb2 171.2(2) . . . . ?
Yb1 O51 C51 O52 7.9(3) . . . . ?
Yb1 O51 C51 C52 -170.3(3) . . . . ?
O51 C51 O52 Yb2 138.0(2) . . . . ?
C52 C51 O52 Yb2 -43.7(4) . . . . ?
Yb1 C51 O52 Yb2 145.6(2) . . . . ?
O51 C51 O52 Yb1 -7.7(3) . . . . ?
C52 C51 O52 Yb1 170.6(3) . . . . ?
O61A C61A N61A C64A 178.0(17) . . . . ?
C62A C61A N61A C64A -8(2) . . . . ?
O61A C61A N61A C63A 8(2) . . . . ?
C62A C61A N61A C63A -178.6(12) . . . . ?
O61B C61B N61B C64B -168.6(15) . . . . ?
C62B C61B N61B C64B 8(2) . . . . ?
O61B C61B N61B C63B 6.8(19) . . . . ?
C62B C61B N61B C63B -176.6(15) . . . . ?
C73A N71A C71A O71A -172.2(13) . . . . ?
C74A N71A C71A O71A 5(2) . . . . ?
C73B N71B C71B O71B 173(2) . . . . ?
C74B N71B C71B O71B 9(4) . . . . ?
