#------------------------------------------------------------------------------
#$Date: 2016-03-26 12:46:26 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180215 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/01/7110119.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_7110119
loop_
_publ_author_name
'Fabrice Pointillart'
'Boris Le Guennic'
'Stephane Golhen'
'Olivier Cador'
'Lahcene Ouahab'
_publ_section_title
;
 Slow magnetic relaxation in radical cation tetrathiafulvalene-based
 lanthanide(III) dinuclear complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              11632
_journal_paper_doi               10.1039/c3cc47087c
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C33 H22 Cl2 F18 N2 O12 S10 Yb'
_chemical_formula_weight         1545.07
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.0650(10)
_cell_angle_beta                 106.1300(10)
_cell_angle_gamma                109.7300(10)
_cell_formula_units_Z            2
_cell_length_a                   12.2410(3)
_cell_length_b                   14.6820(4)
_cell_length_c                   17.4120(4)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.51
_cell_measurement_theta_min      2.39
_cell_volume                     2626.04(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40683
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    2.401
_exptl_absorpt_correction_T_max  0.681
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.978
_refine_diff_density_min         -2.740
_refine_diff_density_rms         0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         11441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1317P)²+22.2163P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2073
_refine_ls_wR_factor_ref         0.2446
_reflns_number_gt                8620
_reflns_number_total             11441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47087c.txt
_cod_data_source_block           import-fpr519-2
_cod_original_cell_volume        2626.03(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7110119
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1A S 0.1354(8) -0.3599(6) 0.7674(6) 0.0657(13) Uani 0.465(7) 1 d P A 4
C1A C 0.246(4) -0.390(3) 0.736(2) 0.097(8) Uani 0.465(7) 1 d P A 4
H1AA H 0.2079 -0.4626 0.7001 0.145 Uiso 0.465(7) 1 calc PR A 4
H1AB H 0.3169 -0.3747 0.7855 0.145 Uiso 0.465(7) 1 calc PR A 4
H1AC H 0.2729 -0.3489 0.7033 0.145 Uiso 0.465(7) 1 calc PR A 4
S1B S 0.1382(7) -0.3126(5) 0.7935(5) 0.0657(13) Uani 0.535(7) 1 d P A 3
C1B C 0.013(3) -0.318(2) 0.709(2) 0.097(8) Uani 0.535(7) 1 d P A 3
H1BA H -0.0516 -0.3883 0.6793 0.145 Uiso 0.535(7) 1 calc PR A 3
H1BB H 0.0438 -0.2936 0.6694 0.145 Uiso 0.535(7) 1 calc PR A 3
H1BC H -0.0227 -0.2742 0.7326 0.145 Uiso 0.535(7) 1 calc PR A 3
S2A S 0.0122(7) -0.2240(7) 0.8623(5) 0.0636(11) Uani 0.441(6) 1 d P B 1
C2A C -0.076(4) -0.217(4) 0.769(4) 0.126(12) Uani 0.441(6) 1 d P B 1
H2AA H -0.0539 -0.2455 0.7229 0.189 Uiso 0.441(6) 1 calc PR B 1
H2AB H -0.0580 -0.1457 0.7778 0.189 Uiso 0.441(6) 1 calc PR B 1
H2AC H -0.1639 -0.2565 0.7547 0.189 Uiso 0.441(6) 1 calc PR B 1
S2B S 0.0509(5) -0.1465(5) 0.9104(4) 0.0636(11) Uani 0.559(6) 1 d P B 2
C2B C -0.018(3) -0.073(3) 0.860(3) 0.126(12) Uani 0.559(6) 1 d P B 2
H2BA H -0.0368 -0.0995 0.7991 0.189 Uiso 0.559(6) 1 calc PR B 2
H2BB H 0.0415 -0.0010 0.8847 0.189 Uiso 0.559(6) 1 calc PR B 2
H2BC H -0.0936 -0.0806 0.8685 0.189 Uiso 0.559(6) 1 calc PR B 2
C3 C 0.1767(17) -0.144(2) 0.8772(16) 0.129(10) Uani 1 1 d . . .
C4 C 0.2206(14) -0.2030(18) 0.8380(12) 0.101(7) Uani 1 1 d . A .
C5 C 0.3958(14) -0.0192(13) 0.9000(8) 0.067(4) Uani 1 1 d . . .
C6 C 0.5085(14) 0.0677(11) 0.9203(7) 0.061(3) Uani 1 1 d . B .
C7 C 0.6837(19) 0.2513(11) 0.9732(7) 0.083(5) Uani 1 1 d . B .
C8 C 0.7263(13) 0.1889(8) 0.9320(6) 0.058(3) Uani 1 1 d . B .
C9 C 0.694(3) 0.4345(13) 0.9508(9) 0.174(15) Uani 1 1 d . B .
H9A H 0.6025 0.3963 0.9287 0.209 Uiso 1 1 calc R . .
H9B H 0.7163 0.5079 0.9785 0.209 Uiso 1 1 calc R . .
C10 C 0.737(3) 0.4190(11) 0.8782(8) 0.153(12) Uani 1 1 d . . .
C11 C 0.665(2) 0.3246(10) 0.8082(7) 0.097(6) Uani 1 1 d . . .
H11 H 0.5880 0.2781 0.8042 0.116 Uiso 1 1 calc R . .
C12 C 0.846(3) 0.4876(12) 0.8798(9) 0.204(19) Uani 1 1 d . . .
H12 H 0.8942 0.5520 0.9250 0.245 Uiso 1 1 calc R . .
C13 C 0.885(3) 0.4612(14) 0.8135(10) 0.207(19) Uani 1 1 d . . .
H13 H 0.9594 0.5084 0.8143 0.248 Uiso 1 1 calc R . .
C14 C 0.815(2) 0.3641(12) 0.7454(10) 0.133(10) Uani 1 1 d . . .
H14 H 0.8417 0.3448 0.7018 0.159 Uiso 1 1 calc R . .
C15 C 0.8751(10) 0.1172(9) 0.8573(6) 0.055(3) Uani 1 1 d . B .
H15A H 0.9560 0.1178 0.8853 0.066 Uiso 1 1 calc R . .
H15B H 0.8099 0.0563 0.8565 0.066 Uiso 1 1 calc R . .
C16 C 0.8559(9) 0.1076(8) 0.7656(6) 0.048(2) Uani 1 1 d . . .
C17 C 0.7333(9) 0.0650(7) 0.7014(5) 0.0381(19) Uani 1 1 d . . .
H17 H 0.6625 0.0413 0.7142 0.046 Uiso 1 1 calc R . .
C18 C 0.9575(10) 0.1390(11) 0.7428(8) 0.069(4) Uani 1 1 d . . .
H18 H 1.0390 0.1663 0.7841 0.083 Uiso 1 1 calc R . .
C19 C 0.9394(10) 0.1304(12) 0.6593(9) 0.074(4) Uani 1 1 d . . .
H19 H 1.0087 0.1516 0.6446 0.089 Uiso 1 1 calc R . .
C20 C 0.8186(9) 0.0903(10) 0.5969(7) 0.058(3) Uani 1 1 d . . .
H20 H 0.8054 0.0849 0.5404 0.069 Uiso 1 1 calc R . .
C21 C 0.8745(18) 0.3520(17) 0.5263(12) 0.132(10) Uani 1 1 d . . .
C22 C 0.7279(15) 0.2844(11) 0.4945(9) 0.093(6) Uani 1 1 d . . .
C23 C 0.6495(15) 0.2907(9) 0.4246(8) 0.094(6) Uani 1 1 d . . .
H23 H 0.6826 0.3394 0.4018 0.113 Uiso 1 1 calc R . .
C24 C 0.5227(14) 0.2259(8) 0.3879(7) 0.063(3) Uani 1 1 d . . .
C25 C 0.4391(16) 0.2284(9) 0.3040(7) 0.071(4) Uani 1 1 d . . .
C26 C 0.585(5) 0.4858(17) 0.6153(14) 0.20(3) Uani 1 1 d . . .
C27 C 0.490(2) 0.3640(12) 0.5772(7) 0.128(10) Uani 1 1 d . . .
C28 C 0.364(2) 0.3248(15) 0.5323(9) 0.121(9) Uani 1 1 d . . .
H28 H 0.3286 0.3697 0.5213 0.145 Uiso 1 1 calc R . .
C29 C 0.2886(18) 0.2217(15) 0.5033(8) 0.083(5) Uani 1 1 d . . .
C30 C 0.143(2) 0.180(3) 0.4605(15) 0.143(12) Uani 1 1 d . . .
C31 C 0.218(2) -0.027(2) 0.6590(15) 0.117(9) Uani 1 1 d . . .
C32 C 0.298(4) 0.274(4) 1.0686(16) 0.22(2) Uani 1 1 d . . .
C33 C 0.718(5) 0.593(2) 0.1905(19) 0.27(3) Uani 1 1 d . . .
H33A H 0.6500 0.5300 0.1446 0.322 Uiso 1 1 calc R . .
H33B H 0.7679 0.6331 0.1652 0.322 Uiso 1 1 calc R . .
N1 N 0.7089(14) 0.3015(7) 0.7455(6) 0.081(4) Uani 1 1 d . . .
N2 N 0.7213(7) 0.0596(6) 0.6211(5) 0.0374(16) Uani 1 1 d . . .
O1 O 0.6413(8) 0.2066(5) 0.6839(4) 0.058(2) Uani 1 1 d . . .
O2 O 0.6029(5) 0.0258(4) 0.5606(4) 0.0332(12) Uani 1 1 d . . .
O3 O 0.6997(7) 0.2256(6) 0.5340(5) 0.062(2) Uani 1 1 d . . .
O4 O 0.4617(7) 0.1633(5) 0.4152(4) 0.0469(17) Uani 1 1 d . . .
O5 O 0.5528(12) 0.3141(6) 0.5938(5) 0.086(4) Uani 1 1 d . . .
O6 O 0.3165(9) 0.1476(8) 0.5069(5) 0.064(2) Uani 1 1 d . . .
O7 O 0.3895(7) 0.0503(7) 0.6083(5) 0.0568(19) Uani 1 1 d . . .
O8 O 0.4266(9) -0.0431(9) 0.7016(6) 0.077(3) Uani 1 1 d . . .
O9 O 0.4278(13) 0.1219(11) 0.7606(6) 0.098(4) Uani 1 1 d . . .
O10 O 0.2399(13) 0.1868(11) 0.9080(7) 0.102(4) Uani 1 1 d . . .
O11 O 0.1605(9) 0.3068(7) 0.9567(8) 0.097(4) Uani 1 1 d . . .
O12 O 0.3931(13) 0.3588(18) 0.9956(17) 0.197(11) Uani 1 1 d . . .
F1 F 0.9425(11) 0.3034(12) 0.5598(10) 0.164(7) Uani 1 1 d . . .
F2 F 0.9121(11) 0.3753(12) 0.4700(8) 0.167(7) Uani 1 1 d . . .
F3 F 0.9096(13) 0.4321(12) 0.5891(10) 0.193(8) Uani 1 1 d . . .
F4 F 0.5019(11) 0.2957(7) 0.2764(6) 0.128(5) Uani 1 1 d . . .
F5 F 0.3827(7) 0.1350(5) 0.2416(4) 0.0632(18) Uani 1 1 d . . .
F6 F 0.3443(12) 0.2485(9) 0.3140(5) 0.113(4) Uani 1 1 d . . .
F7 F 0.660(3) 0.5088(11) 0.5888(13) 0.28(2) Uani 1 1 d . . .
F8 F 0.505(3) 0.5342(11) 0.5931(10) 0.313(18) Uani 1 1 d . . .
F9 F 0.622(3) 0.5151(11) 0.7001(8) 0.300(17) Uani 1 1 d . . .
F10 F 0.1085(17) 0.2539(16) 0.4522(11) 0.195(8) Uani 1 1 d . . .
F11 F 0.0978(11) 0.1140(13) 0.3810(9) 0.136(5) Uani 1 1 d . . .
F12 F 0.0868(16) 0.1344(19) 0.5022(11) 0.213(10) Uani 1 1 d . . .
F13 F 0.1713(11) 0.0437(13) 0.6434(8) 0.137(5) Uani 1 1 d . . .
F14 F 0.1645(11) -0.1150(12) 0.5878(8) 0.116(4) Uani 1 1 d . . .
F15 F 0.1920(11) -0.0475(14) 0.7229(8) 0.157(6) Uani 1 1 d . . .
F16 F 0.1693(19) 0.1663(13) 1.0383(15) 0.182(8) Uani 1 1 d . . .
F17 F 0.3886(17) 0.2456(16) 1.0950(7) 0.197(9) Uani 1 1 d . . .
F18 F 0.2998(16) 0.3369(16) 1.1313(7) 0.177(8) Uani 1 1 d . . .
S3 S 0.2790(5) -0.0072(6) 0.9288(3) 0.121(2) Uani 1 1 d . B .
S4 S 0.3734(3) -0.1411(3) 0.84465(19) 0.0589(7) Uani 1 1 d . A .
S5 S 0.6282(3) 0.05726(19) 0.89114(15) 0.0465(6) Uani 1 1 d . . .
S6 S 0.5391(5) 0.1938(4) 0.9770(2) 0.0917(15) Uani 1 1 d . . .
S7 S 0.7690(7) 0.3872(3) 1.0290(2) 0.139(3) Uani 1 1 d . . .
S8 S 0.8710(4) 0.2348(2) 0.92107(17) 0.0758(11) Uani 1 1 d . . .
S9 S 0.3809(4) 0.0279(4) 0.6829(2) 0.0757(11) Uani 1 1 d . . .
S10 S 0.2569(4) 0.2705(3) 0.9694(3) 0.0993(16) Uani 1 1 d . . .
Cl1 Cl 0.793(2) 0.5680(18) 0.2488(17) 0.50(2) Uani 1 1 d . . .
Cl2 Cl 0.6518(15) 0.6722(13) 0.2485(6) 0.322(10) Uani 1 1 d . . .
Yb1 Yb 0.51004(4) 0.14193(3) 0.54571(2) 0.03926(16) 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'
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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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'
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
C1A S1A C4 107.0(13) . .
C4 S1B C1B 104.1(12) . .
C2A S2A C3 102.1(15) . .
C3 S2B C2B 106.1(12) . .
C4 C3 S2B 144(2) . .
C4 C3 S3 116.4(14) . .
S2B C3 S3 99.1(15) . .
C4 C3 S2A 110.7(19) . .
S2B C3 S2A 34.5(4) . .
S3 C3 S2A 132.9(16) . .
C3 C4 S1B 117.2(15) . .
C3 C4 S4 117.0(18) . .
S1B C4 S4 125.8(15) . .
C3 C4 S1A 129.8(15) . .
S1B C4 S1A 12.6(5) . .
S4 C4 S1A 113.2(12) . .
C6 C5 S3 122.0(11) . .
C6 C5 S4 120.2(9) . .
S3 C5 S4 117.8(10) . .
C5 C6 S5 122.7(9) . .
C5 C6 S6 123.0(9) . .
S5 C6 S6 114.2(9) . .
C8 C7 S6 118.0(12) . .
C8 C7 S7 125.3(15) . .
S6 C7 S7 116.6(8) . .
C7 C8 S5 115.1(12) . .
C7 C8 S8 124.0(11) . .
S5 C8 S8 120.9(7) . .
C10 C9 S7 108.7(17) . .
C12 C10 C11 119(2) . .
C12 C10 C9 124.1(16) . .
C11 C10 C9 117(2) . .
N1 C11 C10 119(2) . .
C10 C12 C13 119.7(15) . .
C12 C13 C14 121(2) . .
N1 C14 C13 117(2) . .
C16 C15 S8 113.6(8) . .
C18 C16 C17 118.5(9) . .
C18 C16 C15 120.8(9) . .
C17 C16 C15 120.7(9) . .
N2 C17 C16 118.4(9) . .
C19 C18 C16 120.5(9) . .
C18 C19 C20 120.6(11) . .
N2 C20 C19 117.5(10) . .
F3 C21 F2 110.0(17) . .
F3 C21 F1 102.6(16) . .
F2 C21 F1 106(2) . .
F3 C21 C22 110(2) . .
F2 C21 C22 115.8(14) . .
F1 C21 C22 111.7(14) . .
O3 C22 C23 128.3(14) . .
O3 C22 C21 113.8(13) . .
C23 C22 C21 117.7(13) . .
C22 C23 C24 120.6(12) . .
O4 C24 C23 127.6(10) . .
O4 C24 C25 113.3(12) . .
C23 C24 C25 119.1(11) . .
F4 C25 F5 108.0(11) . .
F4 C25 F6 109.1(12) . .
F5 C25 F6 104.5(12) . .
F4 C25 C24 113.6(13) . .
F5 C25 C24 110.3(9) . .
F6 C25 C24 111.0(11) . .
F7 C26 F9 118(5) . .
F7 C26 F8 109(3) . .
F9 C26 F8 104(3) . .
F7 C26 C27 116(3) . .
F9 C26 C27 105(2) . .
F8 C26 C27 104(3) . .
O5 C27 C28 127.3(16) . .
O5 C27 C26 109(2) . .
C28 C27 C26 124(2) . .
C29 C28 C27 121.1(13) . .
O6 C29 C28 130.0(17) . .
O6 C29 C30 110.0(18) . .
C28 C29 C30 120.0(16) . .
F12 C30 F10 108.9(16) . .
F12 C30 F11 108(3) . .
F10 C30 F11 103.9(15) . .
F12 C30 C29 112.0(14) . .
F10 C30 C29 113(3) . .
F11 C30 C29 110.8(13) . .
F15 C31 F14 111(2) . .
F15 C31 F13 106.4(15) . .
F14 C31 F13 110.5(16) . .
F15 C31 S9 113.0(14) . .
F14 C31 S9 106.9(12) . .
F13 C31 S9 108.7(17) . .
F18 C32 F17 109(2) . .
F18 C32 F16 106(3) . .
F17 C32 F16 103(3) . .
F18 C32 S10 127(2) . .
F17 C32 S10 116.1(12) . .
F16 C32 S10 90(2) . .
Cl1 C33 Cl2 109(2) . .
C14 N1 O1 119.5(14) . .
C14 N1 C11 124.1(14) . .
O1 N1 C11 116.3(13) . .
C17 N2 C20 124.5(8) . .
C17 N2 O2 118.1(7) . .
C20 N2 O2 117.3(7) . .
N1 O1 Yb1 135.4(6) . .
N2 O2 Yb1 122.9(5) . 2_656
N2 O2 Yb1 121.3(5) . .
Yb1 O2 Yb1 115.3(2) 2_656 .
C22 O3 Yb1 130.8(10) . .
C24 O4 Yb1 132.8(7) . .
C27 O5 Yb1 134.1(11) . .
C29 O6 Yb1 130.8(11) . .
S9 O7 Yb1 149.1(5) . .
C5 S3 C3 93.6(9) . .
C5 S4 C4 95.1(10) . .
C6 S5 C8 96.8(7) . .
C7 S6 C6 95.7(6) . .
C7 S7 C9 101.0(8) . .
C8 S8 C15 104.5(5) . .
O8 S9 O7 116.3(5) . .
O8 S9 O9 111.6(6) . .
O7 S9 O9 113.9(7) . .
O8 S9 C31 107.7(9) . .
O7 S9 C31 104.2(6) . .
O9 S9 C31 101.6(11) . .
O10 S10 O11 118.8(7) . .
O10 S10 O12 108.0(12) . .
O11 S10 O12 113.3(9) . .
O10 S10 C32 117.8(14) . .
O11 S10 C32 105.8(9) . .
O12 S10 C32 90(2) . .
O1 Yb1 O5 75.0(3) . .
O1 Yb1 O4 147.5(3) . .
O5 Yb1 O4 80.9(3) . .
O1 Yb1 O6 120.9(3) . .
O5 Yb1 O6 73.9(4) . .
O4 Yb1 O6 71.2(3) . .
O1 Yb1 O3 80.4(3) . .
O5 Yb1 O3 75.6(4) . .
O4 Yb1 O3 72.6(3) . .
O6 Yb1 O3 135.5(3) . .
O1 Yb1 O7 76.5(3) . .
O5 Yb1 O7 111.8(4) . .
O4 Yb1 O7 133.6(3) . .
O6 Yb1 O7 70.4(3) . .
O3 Yb1 O7 152.6(3) . .
O1 Yb1 O2 133.9(2) . 2_656
O5 Yb1 O2 150.8(3) . 2_656
O4 Yb1 O2 73.7(2) . 2_656
O6 Yb1 O2 84.2(3) . 2_656
O3 Yb1 O2 109.4(3) . 2_656
O7 Yb1 O2 77.4(3) . 2_656
O1 Yb1 O2 74.1(2) . .
O5 Yb1 O2 142.3(3) . .
O4 Yb1 O2 116.7(2) . .
O6 Yb1 O2 141.8(3) . .
O3 Yb1 O2 78.6(3) . .
O7 Yb1 O2 81.0(2) . .
O2 Yb1 O2 64.7(2) 2_656 .
O1 Yb1 Yb1 104.10(18) . 2_656
O5 Yb1 Yb1 170.1(3) . 2_656
O4 Yb1 Yb1 95.93(16) . 2_656
O6 Yb1 Yb1 114.1(2) . 2_656
O3 Yb1 Yb1 94.4(2) . 2_656
O7 Yb1 Yb1 77.2(2) . 2_656
O2 Yb1 Yb1 32.64(14) 2_656 2_656
O2 Yb1 Yb1 32.10(13) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1A C1A 1.74(4) .
S1A C4 2.05(3) .
S1B C4 1.44(2) .
S1B C1B 1.77(3) .
S2A C2A 1.73(5) .
S2A C3 1.860(19) .
S2B C3 1.78(2) .
S2B C2B 1.81(3) .
C3 C4 1.32(3) .
C3 S3 1.80(3) .
C4 S4 1.737(15) .
C5 C6 1.41(2) .
C5 S3 1.689(12) .
C5 S4 1.701(15) .
C6 S5 1.719(12) .
C6 S6 1.726(12) .
C7 C8 1.355(18) .
C7 S6 1.71(2) .
C7 S7 1.762(14) .
C8 S5 1.725(11) .
C8 S8 1.751(15) .
C9 C10 1.50(3) .
C9 S7 1.839(17) .
C10 C12 1.36(4) .
C10 C11 1.393(18) .
C11 N1 1.37(2) .
C12 C13 1.39(4) .
C13 C14 1.40(2) .
C14 N1 1.31(2) .
C15 C16 1.511(14) .
C15 S8 1.838(13) .
C16 C18 1.376(16) .
C16 C17 1.410(12) .
C17 N2 1.344(12) .
C18 C19 1.375(17) .
C19 C20 1.386(15) .
C20 N2 1.345(13) .
C21 F3 1.24(3) .
C21 F2 1.26(2) .
C21 F1 1.37(3) .
C21 C22 1.58(2) .
C22 O3 1.248(15) .
C22 C23 1.369(19) .
C23 C24 1.37(2) .
C24 O4 1.255(14) .
C24 C25 1.551(16) .
C25 F4 1.312(17) .
C25 F5 1.326(12) .
C25 F6 1.34(2) .
C26 F7 1.13(7) .
C26 F9 1.33(3) .
C26 F8 1.41(4) .
C26 C27 1.61(4) .
C27 O5 1.251(18) .
C27 C28 1.36(3) .
C28 C29 1.35(3) .
C29 O6 1.256(15) .
C29 C30 1.55(3) .
C30 F12 1.29(3) .
C30 F10 1.31(2) .
C30 F11 1.31(3) .
C31 F15 1.312(16) .
C31 F14 1.35(3) .
C31 F13 1.40(2) .
C31 S9 1.75(2) .
C32 F18 1.24(3) .
C32 F17 1.32(2) .
C32 F16 1.64(5) .
C32 S10 1.64(2) .
C33 Cl1 1.38(3) .
C33 Cl2 1.88(4) .
N1 O1 1.334(11) .
N2 O2 1.366(9) .
O1 Yb1 2.233(6) .
O2 Yb1 2.338(6) 2_656
O2 Yb1 2.373(6) .
O3 Yb1 2.324(8) .
O4 Yb1 2.311(6) .
O5 Yb1 2.280(7) .
O6 Yb1 2.313(8) .
O7 S9 1.437(8) .
O7 Yb1 2.333(8) .
O8 S9 1.401(9) .
O9 S9 1.481(13) .
O10 S10 1.328(13) .
O11 S10 1.435(10) .
O12 S10 1.582(16) .
Yb1 O2 2.338(6) 2_656
Yb1 Yb1 3.9786(7) 2_656
