#------------------------------------------------------------------------------
#$Date: 2025-07-06 14:51:45 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 300411 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/44/7134460.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_7134460
loop_
_publ_author_name
'Fréroux, Yoann'
'Kiraev, Salauat'
'Galangau, Olivier'
'Phan, Tuan-Anh'
'Roisnel, Thierry'
'Maury, Olivier'
'Rigaut, Stéphane'
'Norel, Lucie'
_publ_section_title
;
 Photomodulation of dinuclear europium(iii) complex luminescence using
 thermally reversible photochromism of diarylethene
;
_journal_issue                   44
_journal_name_full               'Chemical Communications'
_journal_page_first              8051
_journal_page_last               8054
_journal_paper_doi               10.1039/D5CC01334H
_journal_volume                  61
_journal_year                    2025
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C52 H22 F36 N6 O12 S2 Yb2'
_chemical_formula_sum            'C52 H22 F36 N6 O12 S2 Yb2'
_chemical_formula_weight         2016.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_update_record
;
2025-02-14 deposited with the CCDC.	2025-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.030(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4171(7)
_cell_length_b                   32.1311(19)
_cell_length_c                   18.2736(11)
_cell_measurement_reflns_used    9288
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4726
_cell_measurement_theta_min      2.3737
_cell_measurement_wavelength     0.710730
_cell_volume                     7041.3(7)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2023)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.0619660
_diffrn_orient_matrix_UB_12      0.0192252
_diffrn_orient_matrix_UB_13      -0.0031602
_diffrn_orient_matrix_UB_21      -0.0430216
_diffrn_orient_matrix_UB_22      0.0088407
_diffrn_orient_matrix_UB_23      -0.0518064
_diffrn_orient_matrix_UB_31      -0.0355343
_diffrn_orient_matrix_UB_32      0.0228220
_diffrn_orient_matrix_UB_33      0.0227308
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            111998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_min         1.898
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    2.854
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_description       block
_exptl_crystal_F_000             3872
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.174
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     980
_refine_ls_number_reflns         16084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0310P)²+29.7929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                15294
_reflns_number_total             16084
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5cc01334h3.cif
_cod_data_source_block           TAP078
_cod_depositor_comments
'Adding full bibliography for 7134459--7134460.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7134460
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.46235(2) 0.27044(2) 0.52977(2) 0.02246(5) Uani 1 1 d . . . . .
O1 O 0.4874(2) 0.24336(9) 0.41494(16) 0.0300(6) Uani 1 1 d . . . . .
C2 C 0.4922(4) 0.26087(14) 0.3553(2) 0.0334(9) Uani 1 1 d . . . . .
C3 C 0.4435(4) 0.29849(13) 0.3259(2) 0.0340(9) Uani 1 1 d . . . . .
H3 H 0.452580 0.308663 0.279014 0.041 Uiso 1 1 calc R U . . .
C4 C 0.3816(3) 0.32093(12) 0.3656(2) 0.0271(7) Uani 1 1 d . . . . .
O5 O 0.3674(2) 0.31299(9) 0.42922(15) 0.0281(6) Uani 1 1 d . . . . .
C6 C 0.5622(5) 0.23815(16) 0.3099(3) 0.0468(12) Uani 1 1 d . . . . .
F7A F 0.5805(10) 0.1994(5) 0.3211(11) 0.0561(8) Uani 0.434(11) 1 d . . P A 1
F8A F 0.6588(11) 0.2580(3) 0.3162(6) 0.0561(8) Uani 0.434(11) 1 d . . P A 1
F9A F 0.5027(10) 0.2415(4) 0.2317(7) 0.0561(8) Uani 0.434(11) 1 d . . P A 1
F7B F 0.5519(8) 0.1965(4) 0.3186(8) 0.0561(8) Uani 0.566(11) 1 d . . P A 2
F8B F 0.6728(8) 0.2467(3) 0.3426(5) 0.0561(8) Uani 0.566(11) 1 d . . P A 2
F9B F 0.5453(8) 0.2477(3) 0.2395(5) 0.0561(8) Uani 0.566(11) 1 d . . P A 2
C10 C 0.3175(3) 0.35909(14) 0.3270(2) 0.0344(9) Uani 1 1 d . . . . .
F11 F 0.3626(2) 0.37639(10) 0.27521(17) 0.0498(7) Uani 1 1 d . . . . .
F12 F 0.2123(2) 0.34906(10) 0.29258(17) 0.0484(7) Uani 1 1 d . . . . .
F13 F 0.3126(2) 0.38887(8) 0.37737(16) 0.0422(6) Uani 1 1 d . . . . .
O21 O 0.6048(2) 0.30596(9) 0.49857(17) 0.0320(6) Uani 1 1 d . . . . .
C22 C 0.7029(4) 0.29477(15) 0.5041(3) 0.0403(10) Uani 1 1 d . . . . .
C23 C 0.7529(4) 0.25650(16) 0.5246(3) 0.0462(12) Uani 1 1 d . . . . .
H23 H 0.828478 0.253042 0.523691 0.055 Uiso 1 1 calc R U . . .
C24 C 0.6979(4) 0.22283(15) 0.5465(3) 0.0391(10) Uani 1 1 d . . . . .
O22 O 0.6002(2) 0.22090(9) 0.55384(16) 0.0315(6) Uani 1 1 d . . . . .
C26 C 0.7754(4) 0.32970(19) 0.4855(4) 0.0604(16) Uani 1 1 d . . . . .
F27A F 0.7922(7) 0.3575(3) 0.5467(8) 0.0712(10) Uani 0.525(13) 1 d . . P B 1
F28A F 0.8771(11) 0.3138(3) 0.4868(10) 0.0712(10) Uani 0.525(13) 1 d . . P B 1
F29A F 0.7338(8) 0.3512(3) 0.4261(8) 0.0712(10) Uani 0.525(13) 1 d . . P B 1
F27B F 0.7653(8) 0.3664(4) 0.5193(9) 0.0712(10) Uani 0.475(13) 1 d . . P B 2
F28B F 0.8805(12) 0.3252(3) 0.4945(11) 0.0712(10) Uani 0.475(13) 1 d . . P B 2
F29B F 0.7307(9) 0.3372(4) 0.4078(9) 0.0712(10) Uani 0.475(13) 1 d . . P B 2
C30 C 0.7625(5) 0.18230(18) 0.5651(4) 0.0533(13) Uani 1 1 d . . . . .
F31A F 0.7871(9) 0.1755(3) 0.6373(6) 0.0898(13) Uani 0.551(8) 1 d . . P C 1
F32A F 0.8530(8) 0.1797(3) 0.5373(7) 0.0898(13) Uani 0.551(8) 1 d . . P C 1
F33A F 0.7009(8) 0.1491(3) 0.5350(7) 0.0898(13) Uani 0.551(8) 1 d . . P C 1
F31B F 0.7396(11) 0.1604(4) 0.6223(8) 0.0898(13) Uani 0.449(8) 1 d . . P C 2
F32B F 0.8722(10) 0.1863(3) 0.5861(8) 0.0898(13) Uani 0.449(8) 1 d . . P C 2
F33B F 0.7279(11) 0.1573(3) 0.5069(8) 0.0898(13) Uani 0.449(8) 1 d . . P C 2
O41 O 0.4360(3) 0.23813(10) 0.63855(16) 0.0339(6) Uani 1 1 d . . . . .
C42 C 0.4882(4) 0.23438(15) 0.7063(3) 0.0419(11) Uani 1 1 d . . . . .
C43 C 0.5871(5) 0.25356(17) 0.7436(3) 0.0521(13) Uani 1 1 d . . . . .
H43 H 0.622839 0.246713 0.794678 0.062 Uiso 1 1 calc R U . . .
C44 C 0.6327(4) 0.28279(15) 0.7051(3) 0.0433(11) Uani 1 1 d . . . . .
O45 O 0.5994(3) 0.29333(10) 0.63759(18) 0.0403(7) Uani 1 1 d . . . . .
C46 C 0.4321(6) 0.2055(2) 0.7516(3) 0.0659(17) Uani 1 1 d . . . . .
F47A F 0.3300(12) 0.2162(4) 0.7443(6) 0.0720(10) Uani 0.468(12) 1 d . . P D 1
F48A F 0.4952(11) 0.2071(3) 0.8247(5) 0.0720(10) Uani 0.468(12) 1 d . . P D 1
F49A F 0.4503(10) 0.1670(4) 0.7527(6) 0.0720(10) Uani 0.468(12) 1 d . . P D 1
F47B F 0.3160(10) 0.2048(3) 0.7231(5) 0.0720(10) Uani 0.532(12) 1 d . . P D 2
F48B F 0.4471(9) 0.2142(3) 0.8268(5) 0.0720(10) Uani 0.532(12) 1 d . . P D 2
F49B F 0.4527(9) 0.1655(3) 0.7281(5) 0.0720(10) Uani 0.532(12) 1 d . . P D 2
C50 C 0.7353(5) 0.3076(2) 0.7483(4) 0.0662(18) Uani 1 1 d . . . . .
F51A F 0.7260(11) 0.3466(5) 0.7566(9) 0.0767(10) Uani 0.418(13) 1 d . . P E 1
F52A F 0.8003(10) 0.2962(4) 0.8102(8) 0.0767(10) Uani 0.418(13) 1 d . . P E 1
F53A F 0.8092(9) 0.3137(4) 0.6998(8) 0.0767(10) Uani 0.418(13) 1 d . . P E 1
F51B F 0.7016(8) 0.3484(4) 0.7474(7) 0.0767(10) Uani 0.582(13) 1 d . . P E 2
F52B F 0.7621(8) 0.2936(3) 0.8231(5) 0.0767(10) Uani 0.582(13) 1 d . . P E 2
F53B F 0.8215(7) 0.2987(3) 0.7235(6) 0.0767(10) Uani 0.582(13) 1 d . . P E 2
N61 N 0.3360(3) 0.20724(10) 0.49629(18) 0.0270(6) Uani 1 1 d . . . . .
C62 C 0.3685(4) 0.17101(13) 0.4730(2) 0.0342(9) Uani 1 1 d . . . . .
H62 H 0.438058 0.169883 0.460521 0.041 Uiso 1 1 calc R U . . .
C63 C 0.3051(4) 0.13497(13) 0.4662(3) 0.0396(10) Uani 1 1 d . . . . .
H63 H 0.330739 0.109854 0.449102 0.047 Uiso 1 1 calc R U . . .
C64 C 0.2040(4) 0.13618(14) 0.4848(3) 0.0382(10) Uani 1 1 d . . . . .
H64 H 0.159289 0.111884 0.481131 0.046 Uiso 1 1 calc R U . . .
C65 C 0.1695(4) 0.17337(13) 0.5087(2) 0.0334(9) Uani 1 1 d . . . . .
H65 H 0.100020 0.175172 0.521262 0.040 Uiso 1 1 calc R U . . .
C66 C 0.2370(3) 0.20798(12) 0.5141(2) 0.0261(7) Uani 1 1 d . . . . .
C67 C 0.2097(3) 0.24892(12) 0.5404(2) 0.0244(7) Uani 1 1 d . . . . .
N68 N 0.2727(3) 0.28100(10) 0.53862(17) 0.0234(6) Uani 1 1 d . . . . .
C69 C 0.2384(3) 0.31616(11) 0.5693(2) 0.0224(7) Uani 1 1 d . . . . .
C70 C 0.1484(3) 0.31044(12) 0.5985(2) 0.0258(7) Uani 1 1 d . . . . .
C71 C 0.0929(4) 0.33874(13) 0.6427(2) 0.0339(9) Uani 1 1 d . . . . .
H71A H 0.147006 0.359253 0.670053 0.051 Uiso 1 1 calc R U . . .
H71B H 0.064826 0.322356 0.679068 0.051 Uiso 1 1 calc R U . . .
H71C H 0.030701 0.353157 0.607978 0.051 Uiso 1 1 calc R U . . .
C72 C 0.3107(3) 0.35283(11) 0.5716(2) 0.0227(7) Uani 1 1 d . . . . .
N73 N 0.4180(3) 0.34314(10) 0.57460(18) 0.0252(6) Uani 1 1 d . . . . .
C74 C 0.4924(3) 0.37390(13) 0.5853(2) 0.0303(8) Uani 1 1 d . . . . .
H74 H 0.567677 0.367866 0.586215 0.036 Uiso 1 1 calc R U . . .
S1 S 0.10381(8) 0.25925(3) 0.58235(6) 0.0300(2) Uani 1 1 d . . . . .
Yb2 Yb 0.24886(2) 0.47458(2) 0.71363(2) 0.02369(5) Uani 1 1 d . . . . .
O101 O 0.2695(3) 0.54044(9) 0.76227(17) 0.0342(6) Uani 1 1 d . . . . .
C102 C 0.3283(4) 0.57012(14) 0.7515(3) 0.0367(9) Uani 1 1 d . . . . .
C103 C 0.3751(4) 0.57572(14) 0.6910(3) 0.0392(10) Uani 1 1 d . . . . .
H103 H 0.422947 0.598751 0.690755 0.047 Uiso 1 1 calc R U . . .
C104 C 0.3523(3) 0.54783(13) 0.6306(2) 0.0317(8) Uani 1 1 d . . . . .
O105 O 0.2898(2) 0.51653(8) 0.62155(15) 0.0276(5) Uani 1 1 d . . . . .
C106 C 0.3493(5) 0.60355(17) 0.8140(3) 0.0557(14) Uani 1 1 d . . . . .
F107 F 0.2637(15) 0.6105(5) 0.8429(8) 0.0765(11) Uani 0.385(13) 1 d . . P F 1
F108 F 0.4341(14) 0.5931(4) 0.8701(8) 0.0765(11) Uani 0.385(13) 1 d . . P F 1
F109 F 0.4256(14) 0.6313(4) 0.8106(8) 0.0765(11) Uani 0.385(13) 1 d . . P F 1
F207 F 0.2488(9) 0.6181(3) 0.8180(5) 0.0765(11) Uani 0.615(13) 1 d . . P F 2
F208 F 0.3934(9) 0.5869(3) 0.8821(5) 0.0765(11) Uani 0.615(13) 1 d . . P F 2
F209 F 0.3804(9) 0.6407(3) 0.7910(5) 0.0765(11) Uani 0.615(13) 1 d . . P F 2
C110 C 0.4118(4) 0.55476(16) 0.5683(3) 0.0424(11) Uani 1 1 d . . . . .
F111 F 0.4491(9) 0.5953(3) 0.5723(6) 0.0531(8) Uani 0.568(11) 1 d . . P G 1
F112 F 0.5088(7) 0.5321(3) 0.5858(4) 0.0531(8) Uani 0.568(11) 1 d . . P G 1
F113 F 0.3554(6) 0.5434(3) 0.5003(4) 0.0531(8) Uani 0.568(11) 1 d . . P G 1
F211 F 0.4647(12) 0.5883(4) 0.5644(8) 0.0531(8) Uani 0.432(11) 1 d . . P G 2
F212 F 0.4779(9) 0.5230(3) 0.5650(6) 0.0531(8) Uani 0.432(11) 1 d . . P G 2
F213 F 0.3300(9) 0.5594(4) 0.5007(6) 0.0531(8) Uani 0.432(11) 1 d . . P G 2
O121 O 0.4392(2) 0.47943(9) 0.74196(17) 0.0322(6) Uani 1 1 d . . . . .
C122 C 0.5155(4) 0.45607(16) 0.7769(3) 0.0413(10) Uani 1 1 d . . . . .
C123 C 0.5074(4) 0.41453(16) 0.7970(3) 0.0446(11) Uani 1 1 d . . . . .
H123 H 0.571364 0.400462 0.826395 0.054 Uiso 1 1 calc R U . . .
C124 C 0.4058(4) 0.39354(15) 0.7740(3) 0.0412(10) Uani 1 1 d . . . . .
O125 O 0.3132(2) 0.40733(9) 0.73615(16) 0.0309(6) Uani 1 1 d . . . . .
C126 C 0.6310(4) 0.4762(2) 0.7961(4) 0.0550(14) Uani 1 1 d . . . . .
F127 F 0.6290(3) 0.51492(14) 0.8172(3) 0.1025(17) Uani 1 1 d . . . . .
F128 F 0.6700(3) 0.47658(19) 0.7359(3) 0.1070(18) Uani 1 1 d . . . . .
F129 F 0.7043(3) 0.45714(15) 0.8514(3) 0.0893(13) Uani 1 1 d . . . . .
C130 C 0.4016(5) 0.34777(16) 0.7984(3) 0.0489(12) Uani 1 1 d . . . . .
F131 F 0.4863(8) 0.3334(2) 0.8485(5) 0.0608(9) Uani 0.582(9) 1 d . . P H 1
F132 F 0.3831(9) 0.3239(3) 0.7353(6) 0.0608(9) Uani 0.582(9) 1 d . . P H 1
F133 F 0.3110(7) 0.34126(19) 0.8262(4) 0.0608(9) Uani 0.582(9) 1 d . . P H 1
F231 F 0.5113(11) 0.3340(3) 0.8273(7) 0.0608(9) Uani 0.418(9) 1 d . . P H 2
F232 F 0.3557(12) 0.3218(4) 0.7457(9) 0.0608(9) Uani 0.418(9) 1 d . . P H 2
F233 F 0.3571(10) 0.3452(3) 0.8551(6) 0.0608(9) Uani 0.418(9) 1 d . . P H 2
O141 O 0.3051(3) 0.46906(10) 0.84337(17) 0.0380(7) Uani 1 1 d . . . . .
C142 C 0.2724(5) 0.44935(17) 0.8923(3) 0.0486(12) Uani 1 1 d . . . . .
C143 C 0.1736(5) 0.42686(18) 0.8825(3) 0.0508(13) Uani 1 1 d . . . . .
H143 H 0.157782 0.412765 0.924212 0.061 Uiso 1 1 calc R U . . .
C144 C 0.0985(4) 0.42517(15) 0.8114(3) 0.0401(10) Uani 1 1 d . . . . .
O145 O 0.1110(2) 0.43978(9) 0.75081(16) 0.0323(6) Uani 1 1 d . . . . .
C146 C 0.3519(8) 0.4511(3) 0.9720(3) 0.080(2) Uani 1 1 d . . . . .
F147 F 0.3282(8) 0.4293(5) 1.0251(6) 0.0919(15) Uani 0.667(8) 1 d . . P I 1
F148 F 0.3537(7) 0.4939(3) 0.9938(4) 0.0919(15) Uani 0.667(8) 1 d . . P I 1
F149 F 0.4567(7) 0.4434(3) 0.9722(3) 0.0919(15) Uani 0.667(8) 1 d . . P I 1
F247 F 0.2937(15) 0.4353(10) 1.0201(12) 0.0919(15) Uani 0.333(8) 1 d . . P I 2
F248 F 0.4039(15) 0.4816(7) 0.9986(9) 0.0919(15) Uani 0.333(8) 1 d . . P I 2
F249 F 0.4293(13) 0.4161(6) 0.9696(7) 0.0919(15) Uani 0.333(8) 1 d . . P I 2
C150 C -0.0154(5) 0.40620(17) 0.8046(3) 0.0511(13) Uani 1 1 d . . . . .
F151 F -0.0957(6) 0.4360(2) 0.7874(7) 0.0675(12) Uani 0.704(18) 1 d . . P J 1
F152 F -0.0307(8) 0.3841(3) 0.8601(5) 0.079(2) Uani 0.704(18) 1 d . . P J 1
F153 F -0.0411(8) 0.3801(3) 0.7449(9) 0.0675(12) Uani 0.704(18) 1 d . . P J 1
F251 F -0.0764(16) 0.4359(6) 0.8222(15) 0.0675(12) Uani 0.296(18) 1 d . . P J 2
F252 F 0.0067(16) 0.3820(7) 0.8746(14) 0.0675(12) Uani 0.296(18) 1 d . . P J 2
F253 F -0.0621(18) 0.3877(7) 0.741(2) 0.0675(12) Uani 0.296(18) 1 d . . P J 2
N161 N 0.0573(3) 0.50652(10) 0.66436(19) 0.0288(7) Uani 1 1 d . . . . .
C162 C 0.0160(4) 0.53636(15) 0.7005(3) 0.0399(10) Uani 1 1 d . . . . .
H162 H 0.065127 0.550218 0.741811 0.048 Uiso 1 1 calc R U . . .
C163 C -0.0951(4) 0.54789(16) 0.6802(3) 0.0475(12) Uani 1 1 d . . . . .
H163 H -0.121576 0.568729 0.708031 0.057 Uiso 1 1 calc R U . . .
C164 C -0.1668(4) 0.52891(16) 0.6193(4) 0.0490(13) Uani 1 1 d . . . . .
H164 H -0.243351 0.536521 0.604175 0.059 Uiso 1 1 calc R U . . .
C165 C -0.1254(4) 0.49854(14) 0.5806(3) 0.0407(10) Uani 1 1 d . . . . .
H165 H -0.172457 0.485397 0.537410 0.049 Uiso 1 1 calc R U . . .
C166 C -0.0141(3) 0.48757(12) 0.6057(2) 0.0275(8) Uani 1 1 d . . . . .
C167 C 0.0347(3) 0.45407(11) 0.5699(2) 0.0250(7) Uani 1 1 d . . . . .
N168 N 0.1382(2) 0.44192(9) 0.59591(17) 0.0223(6) Uani 1 1 d . . . . .
C169 C 0.1635(3) 0.40971(11) 0.5526(2) 0.0233(7) Uani 1 1 d . . . . .
C170 C 0.0778(3) 0.39746(12) 0.4929(2) 0.0271(7) Uani 1 1 d . . . . .
C171 C 0.0747(4) 0.36515(14) 0.4335(2) 0.0334(9) Uani 1 1 d . . . . .
H17A H 0.150678 0.359756 0.429464 0.050 Uiso 1 1 calc R U . . .
H17B H 0.028844 0.375136 0.384642 0.050 Uiso 1 1 calc R U . . .
H17C H 0.042695 0.339389 0.447385 0.050 Uiso 1 1 calc R U . . .
C172 C 0.2795(3) 0.39454(12) 0.5713(2) 0.0239(7) Uani 1 1 d . . . . .
N173 N 0.3559(3) 0.42541(10) 0.5862(2) 0.0310(7) Uani 1 1 d . . . . .
C174 C 0.4616(3) 0.41467(13) 0.5950(3) 0.0342(9) Uani 1 1 d . . . . .
H174 H 0.517821 0.435423 0.608430 0.041 Uiso 1 1 calc R U . . .
S2 S -0.03823(8) 0.42701(3) 0.49169(6) 0.02955(19) 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'
H H 0.0000 0.0000 '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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O22 Yb1 O21 78.94(10) . . ?
O22 Yb1 O41 77.94(10) . . ?
O21 Yb1 O41 135.85(11) . . ?
O22 Yb1 O5 138.77(10) . . ?
O21 Yb1 O5 77.23(10) . . ?
O41 Yb1 O5 140.45(10) . . ?
O22 Yb1 O45 73.49(11) . . ?
O21 Yb1 O45 67.54(11) . . ?
O41 Yb1 O45 70.04(11) . . ?
O5 Yb1 O45 125.34(11) . . ?
O22 Yb1 O1 69.61(10) . . ?
O21 Yb1 O1 71.08(10) . . ?
O41 Yb1 O1 132.06(10) . . ?
O5 Yb1 O1 71.02(10) . . ?
O45 Yb1 O1 128.49(11) . . ?
O22 Yb1 N68 140.62(11) . . ?
O21 Yb1 N68 140.37(10) . . ?
O41 Yb1 N68 69.72(11) . . ?
O5 Yb1 N68 70.84(10) . . ?
O45 Yb1 N68 113.75(11) . . ?
O1 Yb1 N68 117.64(10) . . ?
O22 Yb1 N61 82.82(11) . . ?
O21 Yb1 N61 143.50(10) . . ?
O41 Yb1 N61 68.68(10) . . ?
O5 Yb1 N61 97.10(10) . . ?
O45 Yb1 N61 135.69(11) . . ?
O1 Yb1 N61 72.99(10) . . ?
N68 Yb1 N61 65.08(10) . . ?
O22 Yb1 N73 140.95(10) . . ?
O21 Yb1 N73 82.55(10) . . ?
O41 Yb1 N73 92.50(10) . . ?
O5 Yb1 N73 67.44(10) . . ?
O45 Yb1 N73 67.69(10) . . ?
O1 Yb1 N73 134.61(10) . . ?
N68 Yb1 N73 64.01(10) . . ?
N61 Yb1 N73 129.08(10) . . ?
C2 O1 Yb1 131.3(3) . . ?
O1 C2 C3 128.0(4) . . ?
O1 C2 C6 115.0(4) . . ?
C3 C2 C6 117.0(4) . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
O5 C4 C3 127.8(4) . . ?
O5 C4 C10 114.3(3) . . ?
C3 C4 C10 117.8(4) . . ?
C4 O5 Yb1 133.3(3) . . ?
F7A C6 F8A 109.5(7) . . ?
F9B C6 F7B 110.8(8) . . ?
F9B C6 F8B 105.9(5) . . ?
F7B C6 F8B 105.0(7) . . ?
F7A C6 F9A 105.1(11) . . ?
F8A C6 F9A 105.6(6) . . ?
F7A C6 C2 118.8(7) . . ?
F9B C6 C2 117.4(5) . . ?
F8A C6 C2 110.4(5) . . ?
F7B C6 C2 108.8(5) . . ?
F8B C6 C2 108.2(5) . . ?
F9A C6 C2 106.5(5) . . ?
F12 C10 F11 107.8(4) . . ?
F12 C10 F13 106.4(3) . . ?
F11 C10 F13 106.9(4) . . ?
F12 C10 C4 110.6(4) . . ?
F11 C10 C4 113.3(3) . . ?
F13 C10 C4 111.4(3) . . ?
C22 O21 Yb1 129.4(3) . . ?
O21 C22 C23 129.6(4) . . ?
O21 C22 C26 112.8(4) . . ?
C23 C22 C26 117.6(4) . . ?
C22 C23 C24 123.3(4) . . ?
C22 C23 H23 118.3 . . ?
C24 C23 H23 118.3 . . ?
O22 C24 C23 128.9(4) . . ?
O22 C24 C30 113.7(4) . . ?
C23 C24 C30 117.4(4) . . ?
C24 O22 Yb1 129.7(3) . . ?
F28B C26 F27B 104.7(7) . . ?
F29A C26 F28A 112.7(9) . . ?
F29A C26 F27A 106.2(6) . . ?
F28A C26 F27A 106.3(8) . . ?
F28B C26 F29B 105.7(11) . . ?
F27B C26 F29B 104.7(7) . . ?
F29A C26 C22 117.0(6) . . ?
F28B C26 C22 121.8(7) . . ?
F27B C26 C22 114.1(6) . . ?
F28A C26 C22 108.5(6) . . ?
F27A C26 C22 105.3(6) . . ?
F29B C26 C22 104.4(6) . . ?
F33B C30 F32B 112.9(8) . . ?
F31A C30 F33A 103.9(7) . . ?
F33B C30 F31B 102.5(8) . . ?
F32B C30 F31B 103.5(8) . . ?
F31A C30 F32A 111.9(7) . . ?
F33A C30 F32A 103.8(7) . . ?
F31A C30 C24 110.2(6) . . ?
F33B C30 C24 107.5(6) . . ?
F32B C30 C24 115.2(6) . . ?
F33A C30 C24 112.1(5) . . ?
F31B C30 C24 114.5(6) . . ?
F32A C30 C24 114.3(6) . . ?
C42 O41 Yb1 137.4(3) . . ?
O41 C42 C43 127.8(5) . . ?
O41 C42 C46 113.9(5) . . ?
C43 C42 C46 118.3(5) . . ?
C44 C43 C42 118.8(4) . . ?
C44 C43 H43 120.6 . . ?
C42 C43 H43 120.6 . . ?
O45 C44 C43 128.0(5) . . ?
O45 C44 C50 112.8(5) . . ?
C43 C44 C50 119.1(5) . . ?
C44 O45 Yb1 136.5(3) . . ?
F49A C46 F47A 115.7(10) . . ?
F49A C46 F48A 88.0(8) . . ?
F47A C46 F48A 113.1(7) . . ?
F48B C46 F47B 103.6(7) . . ?
F48B C46 F49B 120.5(7) . . ?
F47B C46 F49B 97.0(8) . . ?
F49A C46 C42 120.0(7) . . ?
F47A C46 C42 111.0(6) . . ?
F48A C46 C42 106.4(7) . . ?
F48B C46 C42 117.4(7) . . ?
F47B C46 C42 112.3(5) . . ?
F49B C46 C42 104.3(6) . . ?
F52A C50 F51A 103.6(9) . . ?
F53B C50 F51B 118.8(10) . . ?
F53B C50 F52B 105.2(6) . . ?
F51B C50 F52B 108.2(8) . . ?
F52A C50 F53A 103.3(8) . . ?
F51A C50 F53A 91.7(12) . . ?
F52A C50 C44 124.3(9) . . ?
F51A C50 C44 118.9(7) . . ?
F53B C50 C44 110.9(5) . . ?
F51B C50 C44 106.2(5) . . ?
F52B C50 C44 107.0(7) . . ?
F53A C50 C44 109.3(6) . . ?
C62 N61 C66 117.4(3) . . ?
C62 N61 Yb1 123.7(3) . . ?
C66 N61 Yb1 118.1(2) . . ?
N61 C62 C63 123.0(4) . . ?
N61 C62 H62 118.5 . . ?
C63 C62 H62 118.5 . . ?
C64 C63 C62 119.0(4) . . ?
C64 C63 H63 120.5 . . ?
C62 C63 H63 120.5 . . ?
C65 C64 C63 118.6(4) . . ?
C65 C64 H64 120.7 . . ?
C63 C64 H64 120.7 . . ?
C64 C65 C66 119.2(4) . . ?
C64 C65 H65 120.4 . . ?
C66 C65 H65 120.4 . . ?
N61 C66 C65 122.8(4) . . ?
N61 C66 C67 113.3(3) . . ?
C65 C66 C67 123.8(4) . . ?
N68 C67 C66 120.7(3) . . ?
N68 C67 S1 113.2(3) . . ?
C66 C67 S1 126.0(3) . . ?
C67 N68 C69 112.9(3) . . ?
C67 N68 Yb1 119.4(3) . . ?
C69 N68 Yb1 123.4(2) . . ?
C70 C69 N68 114.7(3) . . ?
C70 C69 C72 130.4(3) . . ?
N68 C69 C72 114.6(3) . . ?
C69 C70 C71 131.6(4) . . ?
C69 C70 S1 108.5(3) . . ?
C71 C70 S1 119.8(3) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N73 C72 C172 119.3(3) . . ?
N73 C72 C69 113.7(3) . . ?
C172 C72 C69 126.9(3) . . ?
C74 N73 C72 118.2(3) . . ?
C74 N73 Yb1 121.4(2) . . ?
C72 N73 Yb1 118.9(2) . . ?
N73 C74 C174 121.0(4) . . ?
N73 C74 H74 119.5 . . ?
C174 C74 H74 119.5 . . ?
C67 S1 C70 90.69(18) . . ?
O101 Yb2 O121 81.00(11) . . ?
O101 Yb2 O145 110.74(11) . . ?
O121 Yb2 O145 140.64(10) . . ?
O101 Yb2 O141 72.33(11) . . ?
O121 Yb2 O141 75.66(11) . . ?
O145 Yb2 O141 72.95(11) . . ?
O101 Yb2 O125 143.21(11) . . ?
O121 Yb2 O125 74.55(10) . . ?
O145 Yb2 O125 74.95(10) . . ?
O141 Yb2 O125 75.21(11) . . ?
O101 Yb2 O105 73.71(10) . . ?
O121 Yb2 O105 73.50(10) . . ?
O145 Yb2 O105 145.34(10) . . ?
O141 Yb2 O105 136.89(10) . . ?
O125 Yb2 O105 123.03(10) . . ?
O101 Yb2 N168 135.61(10) . . ?
O121 Yb2 N168 122.35(10) . . ?
O145 Yb2 N168 76.16(10) . . ?
O141 Yb2 N168 144.93(10) . . ?
O125 Yb2 N168 81.12(10) . . ?
O105 Yb2 N168 77.96(10) . . ?
O101 Yb2 N161 76.30(11) . . ?
O121 Yb2 N161 150.71(11) . . ?
O145 Yb2 N161 66.29(10) . . ?
O141 Yb2 N161 113.84(11) . . ?
O125 Yb2 N161 133.96(11) . . ?
O105 Yb2 N161 82.46(10) . . ?
N168 Yb2 N161 66.60(10) . . ?
C102 O101 Yb2 131.2(3) . . ?
O101 C102 C103 127.4(4) . . ?
O101 C102 C106 114.2(4) . . ?
C103 C102 C106 118.4(4) . . ?
C102 C103 C104 120.5(4) . . ?
C102 C103 H103 119.8 . . ?
C104 C103 H103 119.8 . . ?
O105 C104 C103 127.8(4) . . ?
O105 C104 C110 114.9(4) . . ?
C103 C104 C110 117.3(4) . . ?
C104 O105 Yb2 128.0(3) . . ?
F108 C106 F109 76.6(13) . . ?
F108 C106 F107 107.3(9) . . ?
F109 C106 F107 124.7(10) . . ?
F208 C106 F207 104.4(6) . . ?
F208 C106 F209 124.1(8) . . ?
F207 C106 F209 93.1(8) . . ?
F108 C106 C102 110.5(7) . . ?
F109 C106 C102 115.0(7) . . ?
F107 C106 C102 114.5(8) . . ?
F208 C106 C102 111.2(5) . . ?
F207 C106 C102 107.4(5) . . ?
F209 C106 C102 113.1(5) . . ?
C106 F108 F109 51.9(8) . . ?
C106 F109 F108 51.6(8) . . ?
F211 C110 F212 108.4(6) . . ?
F113 C110 F112 107.0(5) . . ?
F113 C110 F111 113.8(7) . . ?
F112 C110 F111 103.1(6) . . ?
F211 C110 F213 97.4(9) . . ?
F212 C110 F213 111.2(6) . . ?
F211 C110 C104 121.4(6) . . ?
F113 C110 C104 115.1(4) . . ?
F212 C110 C104 110.4(5) . . ?
F112 C110 C104 108.3(4) . . ?
F111 C110 C104 108.6(5) . . ?
F213 C110 C104 107.2(5) . . ?
C122 O121 Yb2 132.6(3) . . ?
O121 C122 C123 127.9(4) . . ?
O121 C122 C126 114.0(5) . . ?
C123 C122 C126 118.1(4) . . ?
C122 C123 C124 120.3(4) . . ?
C122 C123 H123 119.8 . . ?
C124 C123 H123 119.8 . . ?
O125 C124 C123 128.4(5) . . ?
O125 C124 C130 113.6(4) . . ?
C123 C124 C130 118.0(4) . . ?
C124 O125 Yb2 130.8(3) . . ?
F127 C126 F128 106.1(6) . . ?
F127 C126 F129 106.1(5) . . ?
F128 C126 F129 108.4(5) . . ?
F127 C126 C122 112.5(5) . . ?
F128 C126 C122 109.9(5) . . ?
F129 C126 C122 113.6(5) . . ?
F232 C130 F233 111.0(8) . . ?
F131 C130 F132 109.1(7) . . ?
F131 C130 F133 106.4(5) . . ?
F132 C130 F133 104.8(6) . . ?
F232 C130 F231 106.0(9) . . ?
F233 C130 F231 104.7(6) . . ?
F131 C130 C124 117.7(6) . . ?
F232 C130 C124 116.3(7) . . ?
F233 C130 C124 110.1(5) . . ?
F132 C130 C124 107.8(5) . . ?
F133 C130 C124 110.3(5) . . ?
F231 C130 C124 107.9(6) . . ?
C142 O141 Yb2 135.3(3) . . ?
O141 C142 C143 127.6(5) . . ?
O141 C142 C146 114.4(5) . . ?
C143 C142 C146 117.9(5) . . ?
C144 C143 C142 119.7(4) . . ?
C144 C143 H143 120.2 . . ?
C142 C143 H143 120.2 . . ?
O145 C144 C143 127.3(4) . . ?
O145 C144 C150 114.0(4) . . ?
C143 C144 C150 118.6(4) . . ?
C144 O145 Yb2 136.1(3) . . ?
F147 C146 F149 108.2(8) . . ?
F248 C146 F247 111.2(14) . . ?
F147 C146 F148 107.6(9) . . ?
F149 C146 F148 103.6(7) . . ?
F248 C146 F249 110.1(13) . . ?
F247 C146 F249 101.0(14) . . ?
F248 C146 C142 123.9(10) . . ?
F147 C146 C142 118.5(7) . . ?
F149 C146 C142 112.6(6) . . ?
F247 C146 C142 106.2(10) . . ?
F148 C146 C142 105.1(7) . . ?
F249 C146 C142 101.8(7) . . ?
F253 C150 F251 113.6(11) . . ?
F152 C150 F153 104.0(7) . . ?
F152 C150 F151 108.6(5) . . ?
F153 C150 F151 104.2(6) . . ?
F253 C150 F252 118.4(16) . . ?
F251 C150 F252 99.4(13) . . ?
F152 C150 C144 118.7(6) . . ?
F253 C150 C144 116.7(10) . . ?
F251 C150 C144 105.9(8) . . ?
F153 C150 C144 109.7(5) . . ?
F151 C150 C144 110.4(5) . . ?
F252 C150 C144 100.5(9) . . ?
C162 N161 C166 117.3(4) . . ?
C162 N161 Yb2 124.0(3) . . ?
C166 N161 Yb2 117.6(2) . . ?
N161 C162 C163 122.9(5) . . ?
N161 C162 H162 118.6 . . ?
C163 C162 H162 118.6 . . ?
C164 C163 C162 119.4(4) . . ?
C164 C163 H163 120.3 . . ?
C162 C163 H163 120.3 . . ?
C163 C164 C165 118.6(4) . . ?
C163 C164 H164 120.7 . . ?
C165 C164 H164 120.7 . . ?
C164 C165 C166 118.9(5) . . ?
C164 C165 H165 120.6 . . ?
C166 C165 H165 120.6 . . ?
N161 C166 C165 122.9(4) . . ?
N161 C166 C167 115.1(3) . . ?
C165 C166 C167 122.0(4) . . ?
N168 C167 C166 122.4(3) . . ?
N168 C167 S2 114.0(3) . . ?
C166 C167 S2 123.5(3) . . ?
C167 N168 C169 111.2(3) . . ?
C167 N168 Yb2 117.5(2) . . ?
C169 N168 Yb2 131.1(2) . . ?
C170 C169 N168 115.1(3) . . ?
C170 C169 C172 126.9(3) . . ?
N168 C169 C172 117.8(3) . . ?
C169 C170 C171 130.3(4) . . ?
C169 C170 S2 109.1(3) . . ?
C171 C170 S2 120.7(3) . . ?
C170 C171 H17A 109.5 . . ?
C170 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C170 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
N173 C172 C72 121.7(3) . . ?
N173 C172 C169 113.4(3) . . ?
C72 C172 C169 124.9(3) . . ?
C174 N173 C172 117.1(3) . . ?
N173 C174 C74 121.8(4) . . ?
N173 C174 H174 119.1 . . ?
C74 C174 H174 119.1 . . ?
C167 S2 C170 90.55(18) . . ?
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 O22 2.295(3) . ?
Yb1 O21 2.297(3) . ?
Yb1 O41 2.339(3) . ?
Yb1 O5 2.348(3) . ?
Yb1 O45 2.362(3) . ?
Yb1 O1 2.366(3) . ?
Yb1 N68 2.426(3) . ?
Yb1 N61 2.542(3) . ?
Yb1 N73 2.581(3) . ?
O1 C2 1.242(5) . ?
C2 C3 1.395(6) . ?
C2 C6 1.533(6) . ?
C3 C4 1.389(5) . ?
C3 H3 0.9500 . ?
C4 O5 1.246(5) . ?
C4 C10 1.531(6) . ?
C6 F7A 1.27(2) . ?
C6 F9B 1.285(11) . ?
C6 F8A 1.336(14) . ?
C6 F7B 1.358(14) . ?
C6 F8B 1.375(11) . ?
C6 F9A 1.432(15) . ?
C10 F12 1.335(5) . ?
C10 F11 1.339(5) . ?
C10 F13 1.340(5) . ?
O21 C22 1.249(5) . ?
C22 C23 1.385(7) . ?
C22 C26 1.531(7) . ?
C23 C24 1.392(7) . ?
C23 H23 0.9500 . ?
C24 O22 1.256(5) . ?
C24 C30 1.521(7) . ?
C26 F29A 1.278(15) . ?
C26 F28B 1.282(15) . ?
C26 F27B 1.351(15) . ?
C26 F28A 1.358(13) . ?
C26 F27A 1.402(14) . ?
C26 F29B 1.405(17) . ?
C30 F31A 1.293(12) . ?
C30 F33B 1.312(15) . ?
C30 F32B 1.323(13) . ?
C30 F33A 1.343(12) . ?
C30 F31B 1.350(14) . ?
C30 F32A 1.351(11) . ?
O41 C42 1.245(5) . ?
C42 C43 1.385(8) . ?
C42 C46 1.526(8) . ?
C43 C44 1.380(8) . ?
C43 H43 0.9500 . ?
C44 O45 1.243(6) . ?
C44 C50 1.535(7) . ?
C46 F49A 1.257(14) . ?
C46 F47A 1.287(16) . ?
C46 F48A 1.363(12) . ?
C46 F48B 1.367(11) . ?
C46 F47B 1.400(14) . ?
C46 F49B 1.401(13) . ?
C50 F52A 1.262(14) . ?
C50 F51A 1.273(18) . ?
C50 F53B 1.297(11) . ?
C50 F51B 1.375(14) . ?
C50 F52B 1.394(12) . ?
C50 F53A 1.446(17) . ?
N61 C62 1.337(5) . ?
N61 C66 1.351(5) . ?
C62 C63 1.387(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.383(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.378(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.381(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.470(5) . ?
C67 N68 1.299(5) . ?
C67 S1 1.717(4) . ?
N68 C69 1.377(5) . ?
C69 C70 1.370(5) . ?
C69 C72 1.476(5) . ?
C70 C71 1.497(5) . ?
C70 S1 1.736(4) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 N73 1.356(5) . ?
C72 C172 1.395(5) . ?
N73 C74 1.332(5) . ?
C74 C174 1.389(6) . ?
C74 H74 0.9500 . ?
Yb2 O101 2.284(3) . ?
Yb2 O121 2.290(3) . ?
Yb2 O145 2.290(3) . ?
Yb2 O141 2.298(3) . ?
Yb2 O125 2.303(3) . ?
Yb2 O105 2.313(3) . ?
Yb2 N168 2.466(3) . ?
Yb2 N161 2.532(3) . ?
O101 C102 1.247(5) . ?
C102 C103 1.388(7) . ?
C102 C106 1.540(7) . ?
C103 C104 1.392(6) . ?
C103 H103 0.9500 . ?
C104 O105 1.255(5) . ?
C104 C110 1.526(6) . ?
C106 F108 1.308(17) . ?
C106 F109 1.313(16) . ?
C106 F107 1.323(19) . ?
C106 F208 1.335(11) . ?
C106 F207 1.352(12) . ?
C106 F209 1.355(10) . ?
F108 F109 1.62(3) . ?
C110 F211 1.273(16) . ?
C110 F113 1.310(9) . ?
C110 F212 1.321(12) . ?
C110 F112 1.374(10) . ?
C110 F111 1.378(13) . ?
C110 F213 1.388(12) . ?
O121 C122 1.247(5) . ?
C122 C123 1.395(7) . ?
C122 C126 1.528(7) . ?
C123 C124 1.396(7) . ?
C123 H123 0.9500 . ?
C124 O125 1.259(5) . ?
C124 C130 1.542(7) . ?
C126 F127 1.306(7) . ?
C126 F128 1.313(7) . ?
C126 F129 1.322(7) . ?
C130 F131 1.288(10) . ?
C130 F232 1.291(17) . ?
C130 F233 1.297(12) . ?
C130 F132 1.355(12) . ?
C130 F133 1.365(10) . ?
C130 F231 1.399(14) . ?
O141 C142 1.246(6) . ?
C142 C143 1.395(8) . ?
C142 C146 1.535(8) . ?
C143 C144 1.390(7) . ?
C143 H143 0.9500 . ?
C144 O145 1.249(5) . ?
C144 C150 1.516(7) . ?
C146 F248 1.20(2) . ?
C146 F147 1.290(13) . ?
C146 F149 1.324(11) . ?
C146 F247 1.37(3) . ?
C146 F148 1.430(13) . ?
C146 F249 1.49(2) . ?
C150 F152 1.290(9) . ?
C150 F253 1.30(4) . ?
C150 F251 1.31(2) . ?
C150 F153 1.347(14) . ?
C150 F151 1.359(10) . ?
C150 F252 1.46(2) . ?
N161 C162 1.339(5) . ?
N161 C166 1.346(5) . ?
C162 C163 1.383(7) . ?
C162 H162 0.9500 . ?
C163 C164 1.374(8) . ?
C163 H163 0.9500 . ?
C164 C165 1.381(7) . ?
C164 H164 0.9500 . ?
C165 C166 1.385(6) . ?
C165 H165 0.9500 . ?
C166 C167 1.469(5) . ?
C167 N168 1.309(5) . ?
C167 S2 1.717(4) . ?
N168 C169 1.387(5) . ?
C169 C170 1.370(5) . ?
C169 C172 1.475(5) . ?
C170 C171 1.496(5) . ?
C170 S2 1.721(4) . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C172 N173 1.350(5) . ?
N173 C174 1.326(5) . ?
C174 H174 0.9500 . ?
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
Yb1 O1 C2 C3 -27.2(7) . . . . ?
Yb1 O1 C2 C6 151.7(3) . . . . ?
O1 C2 C3 C4 0.6(7) . . . . ?
C6 C2 C3 C4 -178.3(4) . . . . ?
C2 C3 C4 O5 4.4(7) . . . . ?
C2 C3 C4 C10 -172.5(4) . . . . ?
C3 C4 O5 Yb1 18.1(6) . . . . ?
C10 C4 O5 Yb1 -164.9(3) . . . . ?
O1 C2 C6 F7A 21.3(11) . . . . ?
C3 C2 C6 F7A -159.7(9) . . . . ?
O1 C2 C6 F9B 160.7(6) . . . . ?
C3 C2 C6 F9B -20.3(8) . . . . ?
O1 C2 C6 F8A -106.4(7) . . . . ?
C3 C2 C6 F8A 72.7(8) . . . . ?
O1 C2 C6 F7B 33.9(8) . . . . ?
C3 C2 C6 F7B -147.0(7) . . . . ?
O1 C2 C6 F8B -79.7(6) . . . . ?
C3 C2 C6 F8B 99.3(6) . . . . ?
O1 C2 C6 F9A 139.4(6) . . . . ?
C3 C2 C6 F9A -41.5(7) . . . . ?
O5 C4 C10 F12 -82.4(4) . . . . ?
C3 C4 C10 F12 94.9(4) . . . . ?
O5 C4 C10 F11 156.4(4) . . . . ?
C3 C4 C10 F11 -26.3(5) . . . . ?
O5 C4 C10 F13 35.8(5) . . . . ?
C3 C4 C10 F13 -146.9(4) . . . . ?
Yb1 O21 C22 C23 6.1(8) . . . . ?
Yb1 O21 C22 C26 -173.4(4) . . . . ?
O21 C22 C23 C24 -2.8(10) . . . . ?
C26 C22 C23 C24 176.7(5) . . . . ?
C22 C23 C24 O22 -2.3(9) . . . . ?
C22 C23 C24 C30 178.1(5) . . . . ?
C23 C24 O22 Yb1 3.1(8) . . . . ?
C30 C24 O22 Yb1 -177.2(3) . . . . ?
O21 C22 C26 F29A -46.0(9) . . . . ?
C23 C22 C26 F29A 134.5(8) . . . . ?
O21 C22 C26 F28B 173.8(11) . . . . ?
C23 C22 C26 F28B -5.7(13) . . . . ?
O21 C22 C26 F27B 46.7(10) . . . . ?
C23 C22 C26 F27B -132.8(8) . . . . ?
O21 C22 C26 F28A -174.9(9) . . . . ?
C23 C22 C26 F28A 5.6(11) . . . . ?
O21 C22 C26 F27A 71.6(7) . . . . ?
C23 C22 C26 F27A -107.9(7) . . . . ?
O21 C22 C26 F29B -67.0(8) . . . . ?
C23 C22 C26 F29B 113.4(7) . . . . ?
O22 C24 C30 F31A -71.3(8) . . . . ?
C23 C24 C30 F31A 108.4(8) . . . . ?
O22 C24 C30 F33B 77.6(8) . . . . ?
C23 C24 C30 F33B -102.7(8) . . . . ?
O22 C24 C30 F32B -155.5(8) . . . . ?
C23 C24 C30 F32B 24.2(10) . . . . ?
O22 C24 C30 F33A 44.0(8) . . . . ?
C23 C24 C30 F33A -136.4(7) . . . . ?
O22 C24 C30 F31B -35.6(10) . . . . ?
C23 C24 C30 F31B 144.1(8) . . . . ?
O22 C24 C30 F32A 161.8(7) . . . . ?
C23 C24 C30 F32A -18.6(9) . . . . ?
Yb1 O41 C42 C43 6.3(8) . . . . ?
Yb1 O41 C42 C46 -174.9(4) . . . . ?
O41 C42 C43 C44 5.0(8) . . . . ?
C46 C42 C43 C44 -173.7(5) . . . . ?
C42 C43 C44 O45 -4.2(8) . . . . ?
C42 C43 C44 C50 173.5(5) . . . . ?
C43 C44 O45 Yb1 -7.7(8) . . . . ?
C50 C44 O45 Yb1 174.4(3) . . . . ?
O41 C42 C46 F49A 86.6(9) . . . . ?
C43 C42 C46 F49A -94.5(9) . . . . ?
O41 C42 C46 F47A -52.6(9) . . . . ?
C43 C42 C46 F47A 126.3(8) . . . . ?
O41 C42 C46 F48A -176.0(7) . . . . ?
C43 C42 C46 F48A 2.9(9) . . . . ?
O41 C42 C46 F48B -148.7(7) . . . . ?
C43 C42 C46 F48B 30.2(9) . . . . ?
O41 C42 C46 F47B -28.7(8) . . . . ?
C43 C42 C46 F47B 150.2(7) . . . . ?
O41 C42 C46 F49B 75.2(7) . . . . ?
C43 C42 C46 F49B -105.9(7) . . . . ?
O45 C44 C50 F52A -161.5(10) . . . . ?
C43 C44 C50 F52A 20.4(12) . . . . ?
O45 C44 C50 F51A 64.0(13) . . . . ?
C43 C44 C50 F51A -114.1(12) . . . . ?
O45 C44 C50 F53B -67.3(8) . . . . ?
C43 C44 C50 F53B 114.5(8) . . . . ?
O45 C44 C50 F51B 63.1(9) . . . . ?
C43 C44 C50 F51B -115.0(8) . . . . ?
O45 C44 C50 F52B 178.4(6) . . . . ?
C43 C44 C50 F52B 0.3(8) . . . . ?
O45 C44 C50 F53A -39.3(8) . . . . ?
C43 C44 C50 F53A 142.6(8) . . . . ?
C66 N61 C62 C63 0.4(6) . . . . ?
Yb1 N61 C62 C63 169.7(3) . . . . ?
N61 C62 C63 C64 -0.5(7) . . . . ?
C62 C63 C64 C65 0.6(7) . . . . ?
C63 C64 C65 C66 -0.7(7) . . . . ?
C62 N61 C66 C65 -0.5(6) . . . . ?
Yb1 N61 C66 C65 -170.4(3) . . . . ?
C62 N61 C66 C67 178.9(4) . . . . ?
Yb1 N61 C66 C67 9.0(4) . . . . ?
C64 C65 C66 N61 0.7(6) . . . . ?
C64 C65 C66 C67 -178.7(4) . . . . ?
N61 C66 C67 N68 6.0(5) . . . . ?
C65 C66 C67 N68 -174.6(4) . . . . ?
N61 C66 C67 S1 -168.5(3) . . . . ?
C65 C66 C67 S1 10.9(6) . . . . ?
C66 C67 N68 C69 -176.5(3) . . . . ?
S1 C67 N68 C69 -1.3(4) . . . . ?
C66 C67 N68 Yb1 -19.0(5) . . . . ?
S1 C67 N68 Yb1 156.18(17) . . . . ?
C67 N68 C69 C70 2.6(5) . . . . ?
Yb1 N68 C69 C70 -153.9(3) . . . . ?
C67 N68 C69 C72 177.3(3) . . . . ?
Yb1 N68 C69 C72 20.9(4) . . . . ?
N68 C69 C70 C71 173.3(4) . . . . ?
C72 C69 C70 C71 -0.4(7) . . . . ?
N68 C69 C70 S1 -2.6(4) . . . . ?
C72 C69 C70 S1 -176.3(3) . . . . ?
C70 C69 C72 N73 147.0(4) . . . . ?
N68 C69 C72 N73 -26.7(4) . . . . ?
C70 C69 C72 C172 -32.5(6) . . . . ?
N68 C69 C72 C172 153.8(4) . . . . ?
C172 C72 N73 C74 6.9(5) . . . . ?
C69 C72 N73 C74 -172.7(3) . . . . ?
C172 C72 N73 Yb1 -159.3(3) . . . . ?
C69 C72 N73 Yb1 21.2(4) . . . . ?
C72 N73 C74 C174 1.7(6) . . . . ?
Yb1 N73 C74 C174 167.5(3) . . . . ?
N68 C67 S1 C70 -0.1(3) . . . . ?
C66 C67 S1 C70 174.8(4) . . . . ?
C69 C70 S1 C67 1.5(3) . . . . ?
C71 C70 S1 C67 -174.9(3) . . . . ?
Yb2 O101 C102 C103 19.8(7) . . . . ?
Yb2 O101 C102 C106 -160.1(3) . . . . ?
O101 C102 C103 C104 4.5(8) . . . . ?
C106 C102 C103 C104 -175.7(5) . . . . ?
C102 C103 C104 O105 1.4(7) . . . . ?
C102 C103 C104 C110 -176.8(4) . . . . ?
C103 C104 O105 Yb2 -29.7(6) . . . . ?
C110 C104 O105 Yb2 148.5(3) . . . . ?
O101 C102 C106 F108 84.7(10) . . . . ?
C103 C102 C106 F108 -95.1(10) . . . . ?
O101 C102 C106 F109 169.0(9) . . . . ?
C103 C102 C106 F109 -10.8(11) . . . . ?
O101 C102 C106 F107 -36.5(10) . . . . ?
C103 C102 C106 F107 143.6(9) . . . . ?
O101 C102 C106 F208 55.1(8) . . . . ?
C103 C102 C106 F208 -124.8(7) . . . . ?
O101 C102 C106 F207 -58.6(7) . . . . ?
C103 C102 C106 F207 121.6(7) . . . . ?
O101 C102 C106 F209 -159.8(7) . . . . ?
C103 C102 C106 F209 20.3(9) . . . . ?
F107 C106 F108 F109 -122.6(10) . . . . ?
C102 C106 F108 F109 112.0(8) . . . . ?
F107 C106 F109 F108 101.9(12) . . . . ?
C102 C106 F109 F108 -106.6(9) . . . . ?
O105 C104 C110 F211 169.8(9) . . . . ?
C103 C104 C110 F211 -11.8(10) . . . . ?
O105 C104 C110 F113 33.2(7) . . . . ?
C103 C104 C110 F113 -148.4(6) . . . . ?
O105 C104 C110 F212 -61.8(7) . . . . ?
C103 C104 C110 F212 116.6(7) . . . . ?
O105 C104 C110 F112 -86.5(6) . . . . ?
C103 C104 C110 F112 91.9(6) . . . . ?
O105 C104 C110 F111 162.1(6) . . . . ?
C103 C104 C110 F111 -19.5(8) . . . . ?
O105 C104 C110 F213 59.5(7) . . . . ?
C103 C104 C110 F213 -122.1(7) . . . . ?
Yb2 O121 C122 C123 14.7(8) . . . . ?
Yb2 O121 C122 C126 -168.0(3) . . . . ?
O121 C122 C123 C124 3.7(8) . . . . ?
C126 C122 C123 C124 -173.5(5) . . . . ?
C122 C123 C124 O125 -1.1(8) . . . . ?
C122 C123 C124 C130 -179.5(5) . . . . ?
C123 C124 O125 Yb2 -19.2(7) . . . . ?
C130 C124 O125 Yb2 159.3(3) . . . . ?
O121 C122 C126 F127 39.9(7) . . . . ?
C123 C122 C126 F127 -142.5(6) . . . . ?
O121 C122 C126 F128 -78.1(6) . . . . ?
C123 C122 C126 F128 99.5(6) . . . . ?
O121 C122 C126 F129 160.3(5) . . . . ?
C123 C122 C126 F129 -22.0(7) . . . . ?
O125 C124 C130 F131 -167.6(6) . . . . ?
C123 C124 C130 F131 11.0(8) . . . . ?
O125 C124 C130 F232 50.4(9) . . . . ?
C123 C124 C130 F232 -130.9(8) . . . . ?
O125 C124 C130 F233 -77.0(8) . . . . ?
C123 C124 C130 F233 101.7(8) . . . . ?
O125 C124 C130 F132 68.5(7) . . . . ?
C123 C124 C130 F132 -112.8(7) . . . . ?
O125 C124 C130 F133 -45.4(6) . . . . ?
C123 C124 C130 F133 133.3(6) . . . . ?
O125 C124 C130 F231 169.3(6) . . . . ?
C123 C124 C130 F231 -12.0(8) . . . . ?
Yb2 O141 C142 C143 -10.2(9) . . . . ?
Yb2 O141 C142 C146 170.4(5) . . . . ?
O141 C142 C143 C144 -0.6(9) . . . . ?
C146 C142 C143 C144 178.8(6) . . . . ?
C142 C143 C144 O145 4.9(9) . . . . ?
C142 C143 C144 C150 -170.8(5) . . . . ?
C143 C144 O145 Yb2 1.5(8) . . . . ?
C150 C144 O145 Yb2 177.4(3) . . . . ?
O141 C142 C146 F248 37.9(16) . . . . ?
C143 C142 C146 F248 -141.5(14) . . . . ?
O141 C142 C146 F147 -175.5(9) . . . . ?
C143 C142 C146 F147 5.1(12) . . . . ?
O141 C142 C146 F149 -47.8(9) . . . . ?
C143 C142 C146 F149 132.8(7) . . . . ?
O141 C142 C146 F247 168.3(14) . . . . ?
C143 C142 C146 F247 -11.1(16) . . . . ?
O141 C142 C146 F148 64.3(8) . . . . ?
C143 C142 C146 F148 -115.1(7) . . . . ?
O141 C142 C146 F249 -86.4(9) . . . . ?
C143 C142 C146 F249 94.1(9) . . . . ?
O145 C144 C150 F152 168.4(6) . . . . ?
C143 C144 C150 F152 -15.3(9) . . . . ?
O145 C144 C150 F253 34.6(14) . . . . ?
C143 C144 C150 F253 -149.2(13) . . . . ?
O145 C144 C150 F251 -92.9(13) . . . . ?
C143 C144 C150 F251 83.3(13) . . . . ?
O145 C144 C150 F153 49.1(8) . . . . ?
C143 C144 C150 F153 -134.6(7) . . . . ?
O145 C144 C150 F151 -65.2(7) . . . . ?
C143 C144 C150 F151 111.1(7) . . . . ?
O145 C144 C150 F252 164.0(9) . . . . ?
C143 C144 C150 F252 -19.7(10) . . . . ?
C166 N161 C162 C163 0.4(7) . . . . ?
Yb2 N161 C162 C163 -167.7(4) . . . . ?
N161 C162 C163 C164 -1.6(8) . . . . ?
C162 C163 C164 C165 0.5(8) . . . . ?
C163 C164 C165 C166 1.7(7) . . . . ?
C162 N161 C166 C165 2.0(6) . . . . ?
Yb2 N161 C166 C165 170.9(3) . . . . ?
C162 N161 C166 C167 -177.9(4) . . . . ?
Yb2 N161 C166 C167 -9.1(4) . . . . ?
C164 C165 C166 N161 -3.1(7) . . . . ?
C164 C165 C166 C167 176.8(4) . . . . ?
N161 C166 C167 N168 3.8(5) . . . . ?
C165 C166 C167 N168 -176.1(4) . . . . ?
N161 C166 C167 S2 -177.0(3) . . . . ?
C165 C166 C167 S2 3.1(5) . . . . ?
C166 C167 N168 C169 179.5(3) . . . . ?
S2 C167 N168 C169 0.2(4) . . . . ?
C166 C167 N168 Yb2 3.6(4) . . . . ?
S2 C167 N168 Yb2 -175.65(15) . . . . ?
C167 N168 C169 C170 0.2(4) . . . . ?
Yb2 N168 C169 C170 175.3(2) . . . . ?
C167 N168 C169 C172 175.7(3) . . . . ?
Yb2 N168 C169 C172 -9.1(5) . . . . ?
N168 C169 C170 C171 178.0(4) . . . . ?
C172 C169 C170 C171 3.0(7) . . . . ?
N168 C169 C170 S2 -0.5(4) . . . . ?
C172 C169 C170 S2 -175.5(3) . . . . ?
N73 C72 C172 N173 -10.8(5) . . . . ?
C69 C72 C172 N173 168.7(4) . . . . ?
N73 C72 C172 C169 166.8(3) . . . . ?
C69 C72 C172 C169 -13.7(6) . . . . ?
C170 C169 C172 N173 132.2(4) . . . . ?
N168 C169 C172 N173 -42.7(5) . . . . ?
C170 C169 C172 C72 -45.5(6) . . . . ?
N168 C169 C172 C72 139.6(4) . . . . ?
C72 C172 N173 C174 5.3(6) . . . . ?
C169 C172 N173 C174 -172.5(4) . . . . ?
C172 N173 C174 C74 3.6(6) . . . . ?
N73 C74 C174 N173 -7.3(7) . . . . ?
N168 C167 S2 C170 -0.4(3) . . . . ?
C166 C167 S2 C170 -179.7(3) . . . . ?
C169 C170 S2 C167 0.5(3) . . . . ?
C171 C170 S2 C167 -178.2(3) . . . . ?
