#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:07:05 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179440 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/37/4333758.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_4333758
loop_
_publ_author_name
'Fabrice Pointillart'
'Boris Le Guennic'
'Stéphane Golhen'
'Olivier Cador'
'Olivier Maury'
'Lahcène Ouahab'
_publ_section_title
;
 High Nuclearity Complexes of Lanthanide Involving Tetrathiafulvalene
 Ligands: Structural, Magnetic, and PhotoPhysical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1610
_journal_page_last               1620
_journal_paper_doi               10.1021/ic302532f
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C124.25 H68.25 Cl3.75 F72 N8 O32 S16 Yb4'
_chemical_formula_weight         4888.38
_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                94.3354(8)
_cell_angle_beta                 97.1996(7)
_cell_angle_gamma                108.9054(7)
_cell_formula_units_Z            2
_cell_length_a                   19.1532(3)
_cell_length_b                   22.5108(3)
_cell_length_c                   24.7437(3)
_cell_measurement_reflns_used    26884
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      0.998
_cell_volume                     9936.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            54456
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    2.200
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       plate
_exptl_crystal_F_000             4668
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.864
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2379
_refine_ls_number_reflns         38661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1091P)²+22.8973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.2104
_reflns_number_gt                26895
_reflns_number_total             38661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302532f_si_002_4.cif
_cod_data_source_block           (4b)
_cod_database_code               4333758
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
Cl3 Cl 0.3643(7) 0.2061(6) 0.9437(5) 0.305(5) Uani 1 1 d .
Cl2 Cl 0.3962(13) 0.3277(10) 0.9234(6) 0.428(11) Uani 1 1 d .
Cl1 Cl 0.2992(18) 0.230(2) 0.8542(10) 0.92(4) Uani 1 1 d .
Yb1 Yb 0.751857(19) -0.348414(15) 0.916357(12) 0.06031(10) Uani 1 1 d .
Yb2 Yb 0.708418(19) 0.148046(16) 0.919004(13) 0.05991(10) Uani 1 1 d .
Yb3 Yb 0.62294(2) 0.221487(19) 0.440842(14) 0.07341(12) Uani 1 1 d .
Yb4 Yb 0.21078(2) 0.36548(2) 0.697802(15) 0.07308(12) Uani 1 1 d .
S2 S 0.94968(13) -0.05293(9) 1.11353(8) 0.0730(6) Uani 1 1 d .
S10 S 0.47264(12) 0.43751(10) 0.41468(8) 0.0667(5) Uani 1 1 d .
S9 S 0.50440(12) 0.37477(10) 0.51136(8) 0.0677(5) Uani 1 1 d .
S5 S 0.71283(12) -0.19714(10) 0.82795(9) 0.0743(6) Uani 1 1 d .
S11 S 0.51782(13) 0.44337(10) 0.65438(9) 0.0705(5) Uani 1 1 d .
S3 S 0.88502(12) -0.01954(10) 0.81305(9) 0.0703(5) Uani 1 1 d .
S8 S 0.84722(13) -0.00068(11) 0.96549(8) 0.0729(5) Uani 1 1 d .
S7 S 0.95898(12) 0.06344(9) 1.06433(9) 0.0707(5) Uani 1 1 d .
S14 S 0.66797(12) 0.44882(11) 0.63318(9) 0.0713(5) Uani 1 1 d .
S16 S 0.33130(14) 0.36384(11) 0.53476(9) 0.0751(6) Uani 1 1 d .
S13 S 0.65174(15) 0.32276(12) 0.67472(9) 0.0785(6) Uani 1 1 d .
S6 S 0.87866(13) -0.13558(10) 0.86222(10) 0.0768(6) Uani 1 1 d .
S15 S 0.32161(12) 0.42853(11) 0.43195(9) 0.0712(5) Uani 1 1 d .
S4 S 0.71965(13) -0.06680(11) 0.76989(10) 0.0783(6) Uani 1 1 d .
S1 S 0.83049(14) -0.13486(10) 1.02061(10) 0.0841(7) Uani 1 1 d .
S12 S 0.48504(17) 0.31066(12) 0.68943(13) 0.0937(8) Uani 1 1 d .
O6 O 0.7346(3) -0.4434(3) 0.8622(2) 0.0721(14) Uani 1 1 d .
O8 O 0.6492(3) -0.3629(3) 0.8492(2) 0.0692(14) Uani 1 1 d .
O26 O 0.3135(3) 0.4168(3) 0.6591(2) 0.0664(13) Uani 1 1 d .
O18 O 0.6627(3) 0.3119(3) 0.5018(2) 0.0748(15) Uani 1 1 d .
O1 O 0.8371(3) -0.2497(2) 0.9407(2) 0.0647(13) Uani 1 1 d .
O14 O 0.6799(4) 0.1473(3) 0.8245(2) 0.0758(15) Uani 1 1 d .
O3 O 0.7890(4) -0.3392(3) 1.0127(2) 0.089(2) Uani 1 1 d .
O11 O 0.7471(4) 0.2228(3) 0.9978(3) 0.0855(17) Uani 1 1 d .
O4 O 0.6668(3) -0.4298(3) 0.9518(2) 0.0748(15) Uani 1 1 d .
O10 O 0.7570(4) 0.0980(3) 0.9806(2) 0.0760(15) Uani 1 1 d .
N1 N 0.9091(4) -0.2303(3) 0.9617(3) 0.0654(16) Uani 1 1 d .
C42 C 0.7684(6) -0.3305(5) 0.7872(4) 0.087(3) Uani 1 1 d .
O9 O 0.7893(3) 0.1072(3) 0.8817(2) 0.0673(13) Uani 1 1 d .
O7 O 0.7987(3) -0.3218(3) 0.8364(2) 0.0813(16) Uani 1 1 d .
N8 N 0.3276(3) 0.4708(3) 0.6368(3) 0.0626(15) Uani 1 1 d .
O15 O 0.6208(4) 0.0504(3) 0.8840(3) 0.0817(16) Uani 1 1 d .
N3 N 0.8118(4) 0.1129(3) 0.8325(3) 0.0652(16) Uani 1 1 d .
N4 N 0.7444(4) 0.0753(4) 1.0277(3) 0.0693(17) Uani 1 1 d .
O30 O 0.1735(4) 0.4359(4) 0.6457(3) 0.0871(19) Uani 1 1 d .
O13 O 0.6378(4) 0.2108(3) 0.9048(3) 0.0864(18) Uani 1 1 d .
O12 O 0.7988(4) 0.2375(3) 0.9014(3) 0.0855(18) Uani 1 1 d .
O25 O 0.3011(4) 0.3523(3) 0.7569(2) 0.0800(16) Uani 1 1 d .
O21 O 0.6188(4) 0.2385(4) 0.3489(3) 0.097(2) Uani 1 1 d .
C44 C 0.6415(5) -0.3657(4) 0.7979(3) 0.071(2) Uani 1 1 d .
O19 O 0.5465(4) 0.1810(3) 0.5047(3) 0.0852(17) Uani 1 1 d .
N6 N 0.7277(4) 0.3388(3) 0.5354(3) 0.0709(17) Uani 1 1 d .
O31 O 0.1109(4) 0.3758(4) 0.7337(3) 0.094(2) Uani 1 1 d .
O16 O 0.6138(4) 0.1219(3) 0.9758(3) 0.0801(16) Uani 1 1 d .
N2 N 0.6216(4) -0.2817(3) 0.9272(3) 0.0663(16) Uani 1 1 d .
O28 O 0.1596(4) 0.2742(4) 0.7359(3) 0.095(2) Uani 1 1 d .
O27 O 0.2375(4) 0.2881(3) 0.6452(3) 0.0854(17) Uani 1 1 d .
O17 O 0.5433(3) 0.2765(3) 0.4281(2) 0.0721(14) Uani 1 1 d .
O24 O 0.6926(5) 0.1939(4) 0.5118(3) 0.099(2) Uani 1 1 d .
O2 O 0.6883(3) -0.2857(3) 0.9463(2) 0.0765(15) Uani 1 1 d .
C83 C 0.5952(4) 0.4812(4) 0.6245(3) 0.0594(17) Uani 1 1 d .
N5 N 0.4724(4) 0.2603(3) 0.4074(3) 0.0703(18) Uani 1 1 d .
O32 O 0.2530(4) 0.4619(3) 0.7545(3) 0.0876(18) Uani 1 1 d .
N7 N 0.3696(4) 0.3888(4) 0.7811(3) 0.0742(18) Uani 1 1 d .
C5 C 0.9307(5) -0.1996(4) 1.0134(4) 0.073(2) Uani 1 1 d .
C72 C 0.3218(5) 0.5255(5) 0.5595(4) 0.075(2) Uani 1 1 d .
H72 H 0.3077 0.5254 0.5221 0.090 Uiso 1 1 calc R
C67 C 0.4431(4) 0.4057(3) 0.4737(3) 0.0566(16) Uani 1 1 d .
C54 C 0.6507(6) 0.1772(4) 0.7948(4) 0.078(2) Uani 1 1 d .
O5 O 0.8577(4) -0.3739(3) 0.9350(3) 0.099(2) Uani 1 1 d .
O23 O 0.6558(6) 0.1411(5) 0.4043(4) 0.123(3) Uani 1 1 d .
C80 C 0.7319(5) 0.3291(5) 0.5887(3) 0.073(2) Uani 1 1 d .
C20 C 0.6182(5) -0.2314(4) 0.9024(3) 0.0658(19) Uani 1 1 d .
C34 C 0.6764(6) -0.4601(4) 0.9906(3) 0.075(2) Uani 1 1 d .
O20 O 0.5170(5) 0.1435(3) 0.3947(3) 0.100(2) Uani 1 1 d .
C8 C 1.0040(4) 0.0274(3) 1.1108(3) 0.0602(17) Uani 1 1 d .
O29 O 0.1052(5) 0.3068(4) 0.6355(3) 0.110(2) Uani 1 1 d .
C24 C 0.7959(4) -0.0771(4) 0.8091(3) 0.0648(19) Uani 1 1 d .
C71 C 0.3062(4) 0.4687(4) 0.5820(3) 0.0631(18) Uani 1 1 d .
C23 C 0.9307(4) -0.0557(3) 0.8592(3) 0.0602(17) Uani 1 1 d .
C114 C 0.1129(8) 0.4309(7) 0.6162(6) 0.113(4) Uani 1 1 d .
C69 C 0.3737(5) 0.4026(4) 0.4833(3) 0.0610(18) Uani 1 1 d .
C84 C 0.5459(5) 0.3777(4) 0.6662(3) 0.0670(19) Uani 1 1 d .
C17 C 0.4902(6) -0.3256(6) 0.9171(5) 0.102(3) Uani 1 1 d .
H17 H 0.4475 -0.3578 0.9220 0.122 Uiso 1 1 calc R
C86 C 0.4303(5) 0.3803(5) 0.7599(3) 0.074(2) Uani 1 1 d .
C11 C 0.7449(5) 0.0156(4) 1.0319(3) 0.071(2) Uani 1 1 d .
C38 C 0.8444(7) -0.4679(6) 0.8780(6) 0.118(5) Uani 1 1 d .
H38 H 0.8672 -0.4969 0.8682 0.142 Uiso 1 1 calc R
C87 C 0.5011(5) 0.4160(5) 0.7882(4) 0.085(3) Uani 1 1 d .
H87 H 0.5433 0.4110 0.7763 0.102 Uiso 1 1 calc R
C45 C 0.5608(6) -0.3795(5) 0.7712(4) 0.088(3) Uani 1 1 d .
C66 C 0.4526(6) 0.2900(4) 0.4993(4) 0.075(2) Uani 1 1 d .
H66B H 0.4852 0.2674 0.5128 0.090 Uiso 1 1 calc R
H66A H 0.4112 0.2807 0.5199 0.090 Uiso 1 1 calc R
C64 C 0.3492(6) 0.2524(5) 0.4179(5) 0.102(3) Uani 1 1 d .
H64 H 0.3145 0.2560 0.4400 0.122 Uiso 1 1 calc R
C26 C 0.7799(5) 0.0648(4) 0.7908(3) 0.0662(19) Uani 1 1 d .
C9 C 0.8996(4) -0.0078(4) 1.0267(3) 0.0639(18) Uani 1 1 d .
C52 C 0.6154(6) 0.2350(5) 0.8655(5) 0.089(3) Uani 1 1 d .
C33 C 0.7316(6) -0.4416(5) 1.0355(4) 0.091(3) Uani 1 1 d .
H33 H 0.7349 -0.4699 1.0604 0.110 Uiso 1 1 calc R
C60 C 0.5000(9) 0.1079(9) 1.0056(7) 0.129(5) Uani 1 1 d .
C6 C 0.8726(6) -0.1925(4) 1.0439(4) 0.080(3) Uani 1 1 d .
H6A H 0.8941 -0.1800 1.0824 0.097 Uiso 1 1 calc R
H6B H 0.8336 -0.2334 1.0410 0.097 Uiso 1 1 calc R
C32 C 0.7834(6) -0.3798(4) 1.0439(4) 0.086(3) Uani 1 1 d .
C43 C 0.6938(6) -0.3540(5) 0.7653(4) 0.083(3) Uani 1 1 d .
H43 H 0.6796 -0.3618 0.7274 0.100 Uiso 1 1 calc R
O22 O 0.7437(4) 0.2694(4) 0.4263(3) 0.108(2) Uani 1 1 d .
C68 C 0.5992(4) 0.5311(4) 0.5972(3) 0.0590(17) Uani 1 1 d .
F66 F 0.1506(8) 0.5146(8) 0.5682(9) 0.269(10) Uani 1 1 d .
C47 C 0.7726(6) 0.2809(5) 1.0043(5) 0.094(3) Uani 1 1 d .
C19 C 0.5474(5) -0.2295(5) 0.8837(4) 0.078(2) Uani 1 1 d .
H19 H 0.5434 -0.1956 0.8658 0.093 Uiso 1 1 calc R
F10 F 0.6845(8) -0.5292(9) 0.7765(6) 0.251(9) Uani 1 1 d .
C21 C 0.6892(5) -0.1821(4) 0.8959(4) 0.076(2) Uani 1 1 d .
H21A H 0.7291 -0.1825 0.9240 0.091 Uiso 1 1 calc R
H21B H 0.6838 -0.1407 0.9002 0.091 Uiso 1 1 calc R
C27 C 0.8027(6) 0.0726(5) 0.7400(4) 0.085(3) Uani 1 1 d .
H27 H 0.7812 0.0405 0.7109 0.102 Uiso 1 1 calc R
C57 C 0.5536(6) 0.0281(5) 0.8834(4) 0.087(3) Uani 1 1 d .
C85 C 0.4109(5) 0.3349(4) 0.7087(4) 0.078(2) Uani 1 1 d .
H85A H 0.3927 0.3542 0.6787 0.094 Uiso 1 1 calc R
H85B H 0.3702 0.2975 0.7133 0.094 Uiso 1 1 calc R
C92 C 0.4945(9) 0.1303(6) 0.5035(5) 0.112(4) Uani 1 1 d .
F71 F 0.3028(12) 0.5521(7) 0.8537(6) 0.274(9) Uani 1 1 d .
C37 C 0.8820(7) -0.4165(5) 0.9177(6) 0.115(4) Uani 1 1 d .
C82 C 0.6130(5) 0.3800(4) 0.6564(3) 0.0664(19) Uani 1 1 d .
C7 C 0.8963(4) -0.0614(4) 1.0481(3) 0.0635(18) Uani 1 1 d .
C25 C 0.7201(6) 0.0069(5) 0.8027(4) 0.084(2) Uani 1 1 d .
H25B H 0.6718 0.0111 0.7915 0.101 Uiso 1 1 calc R
H25A H 0.7262 0.0056 0.8420 0.101 Uiso 1 1 calc R
C22 C 0.7936(4) -0.1306(4) 0.8310(3) 0.0665(19) Uani 1 1 d .
F33 F 0.4439(5) -0.0567(6) 0.8426(5) 0.223(7) Uani 1 1 d .
F27 F 0.5571(10) 0.3091(7) 0.8449(5) 0.251(8) Uani 1 1 d .
F28 F 0.6001(6) 0.1754(5) 0.7022(3) 0.166(4) Uani 1 1 d .
F41 F 0.4210(8) 0.0658(6) 0.3127(5) 0.212(6) Uani 1 1 d .
F3 F 0.8929(6) -0.3124(5) 1.0992(4) 0.203(6) Uani 1 1 d .
C46 C 0.7637(12) 0.3110(8) 1.0584(7) 0.139(6) Uani 1 1 d .
C109 C 0.1504(7) 0.2186(7) 0.7226(5) 0.103(3) Uani 1 1 d .
C120 C 0.2747(12) 0.5604(7) 0.8048(7) 0.136(5) Uani 1 1 d .
C10 C 0.7531(5) -0.0219(4) 0.9819(4) 0.077(2) Uani 1 1 d .
H10A H 0.7204 -0.0167 0.9508 0.092 Uiso 1 1 calc R
H10B H 0.7363 -0.0663 0.9871 0.092 Uiso 1 1 calc R
C119 C 0.2228(7) 0.4973(6) 0.7745(5) 0.104(3) Uani 1 1 d .
F57 F 0.2193(10) 0.2079(7) 0.5504(5) 0.228(7) Uani 1 1 d .
C39 C 0.7723(6) -0.4754(5) 0.8529(4) 0.088(3) Uani 1 1 d .
C55 C 0.6522(11) 0.1634(8) 0.7339(5) 0.122(5) Uani 1 1 d .
C49 C 0.8218(6) 0.2947(5) 0.9202(4) 0.085(3) Uani 1 1 d .
C48 C 0.8079(7) 0.3207(5) 0.9678(5) 0.105(4) Uani 1 1 d .
H48 H 0.8218 0.3644 0.9759 0.126 Uiso 1 1 calc R
C73 C 0.3579(6) 0.5816(5) 0.5924(5) 0.090(3) Uani 1 1 d .
H73 H 0.3690 0.6194 0.5772 0.108 Uiso 1 1 calc R
C112 C 0.0504(8) 0.3152(8) 0.6117(6) 0.122(4) Uani 1 1 d .
C70 C 0.2682(5) 0.4065(4) 0.5498(3) 0.070(2) Uani 1 1 d .
H70B H 0.2418 0.4120 0.5155 0.084 Uiso 1 1 calc R
H70A H 0.2313 0.3810 0.5698 0.084 Uiso 1 1 calc R
F1 F 0.8668(11) -0.4023(7) 1.1096(8) 0.307(13) Uani 1 1 d .
C59 C 0.5476(6) 0.0923(5) 0.9633(4) 0.085(3) Uani 1 1 d .
F35 F 0.4378(5) 0.0627(6) 1.0069(5) 0.198(6) Uani 1 1 d .
C61 C 0.4512(7) 0.2403(5) 0.3519(4) 0.092(3) Uani 1 1 d .
H61 H 0.4858 0.2367 0.3297 0.110 Uiso 1 1 calc R
F30 F 0.6502(8) 0.1069(5) 0.7204(3) 0.186(5) Uani 1 1 d .
C35 C 0.6153(10) -0.5252(6) 0.9872(6) 0.118(5) Uani 1 1 d .
C63 C 0.3269(8) 0.2320(6) 0.3614(7) 0.126(5) Uani 1 1 d .
H63 H 0.2772 0.2229 0.3460 0.151 Uiso 1 1 calc R
C94 C 0.4725(10) 0.0974(6) 0.4059(6) 0.124(5) Uani 1 1 d .
F17 F 0.5440(5) -0.4114(7) 0.7241(4) 0.226(7) Uani 1 1 d .
C16 C 0.5595(6) -0.3280(5) 0.9358(4) 0.086(3) Uani 1 1 d .
H16 H 0.5639 -0.3613 0.9544 0.103 Uiso 1 1 calc R
C4 C 1.0062(7) -0.1782(5) 1.0349(5) 0.101(4) Uani 1 1 d .
H4 H 1.0219 -0.1570 1.0704 0.122 Uiso 1 1 calc R
C12 C 0.7361(6) -0.0073(6) 1.0822(5) 0.098(3) Uani 1 1 d .
H12 H 0.7372 -0.0477 1.0866 0.118 Uiso 1 1 calc R
C75 C 0.3627(5) 0.5266(5) 0.6684(4) 0.080(2) Uani 1 1 d .
H75 H 0.3771 0.5270 0.7058 0.095 Uiso 1 1 calc R
C3 C 1.0567(7) -0.1875(6) 1.0058(7) 0.119(5) Uani 1 1 d .
H3 H 1.1071 -0.1724 1.0208 0.143 Uiso 1 1 calc R
C105 C 0.7532(13) 0.1473(11) 0.5759(8) 0.149(6) Uani 1 1 d .
F11 F 0.7798(6) -0.5495(8) 0.7824(6) 0.236(8) Uani 1 1 d .
C65 C 0.4229(5) 0.2669(4) 0.4399(4) 0.071(2) Uani 1 1 d .
C117 C 0.0964(7) 0.4201(8) 0.7576(5) 0.102(3) Uani 1 1 d .
C90 C 0.3800(6) 0.4300(6) 0.8262(4) 0.090(3) Uani 1 1 d .
H90 H 0.3384 0.4347 0.8393 0.107 Uiso 1 1 calc R
F14 F 0.8355(14) -0.2530(12) 0.7392(8) 0.343(15) Uani 1 1 d .
C98 C 0.7427(10) 0.2557(9) 0.3317(6) 0.140(6) Uani 1 1 d .
H98 H 0.7724 0.2547 0.3049 0.168 Uiso 1 1 calc R
C81 C 0.6635(6) 0.2892(5) 0.6083(4) 0.082(2) Uani 1 1 d .
H81B H 0.6665 0.2474 0.6113 0.099 Uiso 1 1 calc R
H81A H 0.6201 0.2848 0.5814 0.099 Uiso 1 1 calc R
F13 F 0.8880(8) -0.3079(16) 0.7636(6) 0.337(15) Uani 1 1 d .
F58 F 0.1259(12) 0.1273(10) 0.7664(10) 0.319(13) Uani 1 1 d .
F20 F 0.7851(16) 0.2879(9) 1.0982(5) 0.289(12) Uani 1 1 d .
C79 C 0.8011(6) 0.3587(7) 0.6218(4) 0.103(4) Uani 1 1 d .
H79 H 0.8071 0.3518 0.6584 0.123 Uiso 1 1 calc R
C107 C 0.2164(7) 0.2297(6) 0.6434(5) 0.103(3) Uani 1 1 d .
C58 C 0.5119(6) 0.0476(6) 0.9192(4) 0.101(3) Uani 1 1 d .
H58 H 0.4600 0.0303 0.9130 0.121 Uiso 1 1 calc R
F4 F 0.5494(15) -0.5165(15) 0.987(2) 0.24(2) Uani 0.71(5) 1 d P
F32 F 0.5225(5) -0.0126(6) 0.7912(4) 0.187(5) Uani 1 1 d .
C1 C 0.9574(6) -0.2399(4) 0.9307(5) 0.089(3) Uani 1 1 d .
H1 H 0.9405 -0.2597 0.8948 0.107 Uiso 1 1 calc R
C15 C 0.7334(6) 0.1108(6) 1.0695(4) 0.088(3) Uani 1 1 d .
H15 H 0.7325 0.1513 1.0654 0.106 Uiso 1 1 calc R
F72 F 0.3341(9) 0.5851(5) 0.7843(7) 0.263(9) Uani 1 1 d .
C108 C 0.1746(8) 0.1918(6) 0.6806(6) 0.125(5) Uani 1 1 d .
H108 H 0.1639 0.1482 0.6760 0.150 Uiso 1 1 calc R
C31 C 0.8452(12) -0.3621(8) 1.0956(5) 0.151(7) Uani 1 1 d .
C97 C 0.6678(11) 0.2426(7) 0.3167(5) 0.122(5) Uani 1 1 d .
C118 C 0.1459(9) 0.4807(8) 0.7775(6) 0.121(4) Uani 1 1 d .
H118 H 0.1279 0.5106 0.7929 0.145 Uiso 1 1 calc R
C88 C 0.5095(7) 0.4588(6) 0.8337(4) 0.103(3) Uani 1 1 d .
H88 H 0.5569 0.4837 0.8513 0.124 Uiso 1 1 calc R
C104 C 0.7219(10) 0.1547(9) 0.5166(6) 0.135(5) Uani 1 1 d .
C96 C 0.6209(19) 0.2296(13) 0.2546(6) 0.192(11) Uani 1 1 d .
F16 F 0.5454(5) -0.3298(4) 0.7654(6) 0.189(5) Uani 1 1 d .
F54 F 0.8037(13) 0.1228(10) 0.5765(6) 0.298(11) Uani 1 1 d .
F2 F 0.8087(7) -0.3577(14) 1.1386(4) 0.316(13) Uani 1 1 d .
C40 C 0.7421(10) -0.5245(9) 0.7995(11) 0.205(12) Uani 1 1 d .
C29 C 0.8907(7) 0.1745(5) 0.7776(6) 0.103(3) Uani 1 1 d .
H29 H 0.9295 0.2108 0.7739 0.124 Uiso 1 1 calc R
F67 F -0.0229(7) 0.4089(15) 0.7215(6) 0.345(16) Uani 1 1 d .
C28 C 0.8565(7) 0.1269(6) 0.7325(5) 0.107(4) Uani 1 1 d .
H28 H 0.8706 0.1326 0.6981 0.128 Uiso 1 1 calc R
C53 C 0.6177(7) 0.2218(6) 0.8107(4) 0.103(3) Uani 1 1 d .
H53 H 0.5978 0.2420 0.7846 0.123 Uiso 1 1 calc R
C56 C 0.5134(8) -0.0285(9) 0.8386(7) 0.140(7) Uani 1 1 d .
C30 C 0.8665(6) 0.1662(5) 0.8254(5) 0.089(3) Uani 1 1 d .
H30 H 0.8877 0.1980 0.8548 0.106 Uiso 1 1 calc R
F50 F 0.7308(15) 0.0843(9) 0.3412(9) 0.351(15) Uani 1 1 d .
C106 C 0.2426(14) 0.1945(7) 0.6001(8) 0.152(7) Uani 1 1 d .
C18 C 0.4841(6) -0.2754(6) 0.8909(5) 0.097(3) Uani 1 1 d .
H18 H 0.4374 -0.2729 0.8783 0.117 Uiso 1 1 calc R
C50 C 0.8713(11) 0.3392(7) 0.8849(8) 0.128(5) Uani 1 1 d .
F12 F 0.707(2) -0.5799(8) 0.8246(8) 0.44(2) Uani 1 1 d .
F61 F -0.0449(13) 0.2347(18) 0.6296(11) 0.40(3) Uani 1 1 d .
C13 C 0.7258(8) 0.0295(7) 1.1252(5) 0.115(4) Uani 1 1 d .
H13 H 0.7205 0.0145 1.1590 0.138 Uiso 1 1 calc R
F70 F 0.2441(7) 0.6011(5) 0.8180(5) 0.193(5) Uani 1 1 d .
F55 F 0.2240(10) 0.1363(4) 0.5962(6) 0.252(8) Uani 1 1 d .
F53 F 0.7818(8) 0.2001(7) 0.6066(5) 0.201(5) Uani 1 1 d .
F62 F -0.0668(8) 0.2692(9) 0.5585(8) 0.292(10) Uani 1 1 d .
C41 C 0.8239(10) -0.3156(15) 0.7458(7) 0.176(10) Uani 1 1 d .
F45 F 0.6769(10) 0.2388(13) 0.2228(4) 0.314(12) Uani 1 1 d .
F18 F 0.5126(5) -0.4090(6) 0.7978(4) 0.192(5) Uani 1 1 d .
C113 C 0.0511(7) 0.3750(9) 0.5984(6) 0.131(5) Uani 1 1 d .
H113 H 0.0090 0.3779 0.5770 0.157 Uiso 1 1 calc R
F31 F 0.5444(6) -0.0744(5) 0.8445(5) 0.172(4) Uani 1 1 d .
F40 F 0.3713(12) 0.0096(13) 0.3655(7) 0.357(16) Uani 1 1 d .
F29 F 0.7124(7) 0.2002(6) 0.7197(4) 0.179(4) Uani 1 1 d .
F22 F 0.9332(6) 0.3229(5) 0.8844(5) 0.182(4) Uani 1 1 d .
C102 C 0.6914(13) 0.1097(9) 0.4187(9) 0.154(7) Uani 1 1 d .
F5 F 0.603(2) -0.5574(7) 0.9426(8) 0.166(15) Uani 0.71(5) 1 d P
F23 F 0.8935(7) 0.3968(4) 0.9023(5) 0.194(5) Uani 1 1 d .
C14 C 0.7235(8) 0.0871(8) 1.1179(4) 0.117(4) Uani 1 1 d .
H14 H 0.7149 0.1115 1.1467 0.140 Uiso 1 1 calc R
C77 C 0.8534(7) 0.4073(8) 0.5485(5) 0.123(4) Uani 1 1 d .
H77 H 0.8937 0.4341 0.5350 0.147 Uiso 1 1 calc R
F68 F 0.0054(7) 0.4369(10) 0.8039(6) 0.249(8) Uani 1 1 d .
C93 C 0.4560(9) 0.0861(6) 0.4600(6) 0.131(5) Uani 1 1 d .
H93 H 0.4195 0.0490 0.4653 0.157 Uiso 1 1 calc R
F6 F 0.628(2) -0.5574(14) 1.0254(13) 0.214(19) Uani 0.71(5) 1 d P
C78 C 0.8591(7) 0.3969(8) 0.6020(5) 0.129(5) Uani 1 1 d .
H78 H 0.9042 0.4166 0.6253 0.155 Uiso 1 1 calc R
C76 C 0.7855(6) 0.3767(6) 0.5147(4) 0.091(3) Uani 1 1 d .
H76 H 0.7800 0.3823 0.4777 0.109 Uiso 1 1 calc R
F19 F 0.7990(11) 0.3695(6) 1.0702(6) 0.300(11) Uani 1 1 d .
F15 F 0.8019(7) -0.3378(10) 0.6983(4) 0.255(9) Uani 1 1 d .
C62 C 0.3753(10) 0.2256(6) 0.3300(6) 0.122(5) Uani 1 1 d .
H62 H 0.3591 0.2111 0.2928 0.146 Uiso 1 1 calc R
C2 C 1.0335(7) -0.2202(6) 0.9521(7) 0.109(4) Uani 1 1 d .
H2 H 1.0678 -0.2284 0.9318 0.131 Uiso 1 1 calc R
F24 F 0.8401(7) 0.3278(5) 0.8343(5) 0.179(4) Uani 1 1 d .
C116 C 0.0143(12) 0.4067(13) 0.7620(9) 0.160(8) Uani 1 1 d .
F60 F 0.0400(7) 0.1402(9) 0.7328(7) 0.248(8) Uani 1 1 d .
C103 C 0.7249(12) 0.1079(9) 0.4745(10) 0.166(8) Uani 1 1 d .
H103 H 0.7472 0.0779 0.4827 0.199 Uiso 1 1 calc R
C111 C -0.0141(18) 0.2640(16) 0.5885(18) 0.220(13) Uani 1 1 d .
F69 F -0.0122(8) 0.3471(8) 0.7755(10) 0.272(9) Uani 1 1 d .
C74 C 0.3775(5) 0.5823(5) 0.6469(5) 0.087(3) Uani 1 1 d .
H74 H 0.4008 0.6205 0.6694 0.105 Uiso 1 1 calc R
C99 C 0.7733(9) 0.2698(8) 0.3839(7) 0.129(5) Uani 1 1 d .
F36 F 0.5322(6) 0.1205(7) 1.0541(4) 0.195(5) Uani 1 1 d .
C89 C 0.4474(8) 0.4641(7) 0.8526(4) 0.113(4) Uani 1 1 d .
H89 H 0.4525 0.4917 0.8840 0.135 Uiso 1 1 calc R
F25 F 0.6315(18) 0.3321(10) 0.9108(10) 0.352(17) Uani 1 1 d .
F51 F 0.7238(15) 0.0199(10) 0.3934(7) 0.311(11) Uani 1 1 d .
F34 F 0.4834(12) 0.1557(9) 0.9933(7) 0.296(11) Uani 1 1 d .
F59 F 0.0892(12) 0.1949(6) 0.7991(6) 0.274(11) Uani 1 1 d .
F63 F -0.0023(13) 0.2180(13) 0.5651(15) 0.35(2) Uani 1 1 d .
F44 F 0.5840(16) 0.1787(10) 0.2430(5) 0.365(18) Uani 1 1 d .
F65 F 0.1250(19) 0.5335(10) 0.6373(8) 0.332(16) Uani 1 1 d .
F64 F 0.0473(6) 0.4938(7) 0.5785(9) 0.261(10) Uani 1 1 d .
F37 F 0.4626(15) 0.1657(11) 0.5845(8) 0.324(13) Uani 1 1 d .
F43 F 0.6015(14) 0.2744(10) 0.2454(5) 0.284(10) Uani 1 1 d .
F21 F 0.6996(8) 0.3043(9) 1.0632(7) 0.287(12) Uani 1 1 d .
F38 F 0.4279(13) 0.0699(10) 0.5619(6) 0.345(15) Uani 1 1 d .
F42 F 0.4636(15) 0.0067(9) 0.3469(8) 0.311(14) Uani 1 1 d .
F52 F 0.7039(11) 0.1164(11) 0.6019(7) 0.304(12) Uani 1 1 d .
F39 F 0.5214(13) 0.1110(11) 0.5944(6) 0.296(11) Uani 1 1 d .
F56 F 0.3148(8) 0.2225(6) 0.5977(6) 0.208(6) Uani 1 1 d .
F46 F 0.8913(7) 0.3395(11) 0.4325(9) 0.268(11) Uani 1 1 d .
F47 F 0.8788(9) 0.2498(12) 0.4234(13) 0.307(12) Uani 1 1 d .
F48 F 0.8941(8) 0.2881(13) 0.3564(7) 0.318(12) Uani 1 1 d .
C51 C 0.5814(14) 0.2853(11) 0.8804(7) 0.148(7) Uani 1 1 d .
C110 C 0.0995(13) 0.1707(9) 0.7544(10) 0.153(7) Uani 1 1 d .
F26 F 0.5459(14) 0.2728(12) 0.9194(9) 0.309(14) Uani 1 1 d .
C100 C 0.8584(16) 0.291(2) 0.3967(11) 0.195(11) Uani 1 1 d .
F9 F 0.9813(8) -0.4561(6) 0.9338(10) 0.348(15) Uani 1 1 d .
F7 F 0.9584(18) -0.406(2) 0.9965(11) 0.45(2) Uani 1 1 d .
F8 F 1.0037(8) -0.3650(7) 0.9527(18) 0.41(2) Uani 1 1 d .
C36 C 0.9607(18) -0.4130(13) 0.9441(19) 0.32(3) Uani 1 1 d .
C115 C 0.1078(10) 0.4909(10) 0.5969(9) 0.142(7) Uani 1 1 d .
C95 C 0.4264(18) 0.0491(8) 0.3571(8) 0.196(12) Uani 1 1 d .
C91 C 0.4701(14) 0.1188(10) 0.5586(9) 0.161(8) Uani 1 1 d .
F6A F 0.596(4) -0.532(2) 1.033(2) 0.14(2) Uani 0.29(5) 1 d P
F5A F 0.649(4) -0.5701(18) 0.988(7) 0.32(8) Uani 0.29(5) 1 d P
F4A F 0.560(5) -0.533(4) 0.958(3) 0.20(5) Uani 0.29(5) 1 d P
C127 C 0.889(3) 0.254(2) 0.209(2) 0.23(2) Uiso 0.50 1 d P
127A H 0.9360 0.2703 0.1957 0.279 Uiso 1 1 calc R
127B H 0.8541 0.2313 0.1760 0.279 Uiso 1 1 calc R
C125 C 0.936(2) 0.1462(19) 0.1865(17) 0.175(14) Uiso 0.50 1 d P
125A H 0.9009 0.1306 0.1524 0.210 Uiso 1 1 calc R
125B H 0.9861 0.1684 0.1804 0.210 Uiso 1 1 calc R
C124 C 0.930(5) 0.102(4) 0.226(3) 0.35(4) Uiso 0.50 1 d P
124A H 0.8988 0.1136 0.2505 0.416 Uiso 1 1 calc R
124B H 0.9794 0.1157 0.2476 0.416 Uiso 1 1 calc R
C128 C 0.8654 0.3278 0.2076 0.68(13) Uiso 0.50 1 d P
128C H 0.8781 0.3463 0.1749 1.018 Uiso 1 1 calc R
128B H 0.8933 0.3572 0.2392 1.018 Uiso 1 1 calc R
128A H 0.8129 0.3182 0.2081 1.018 Uiso 1 1 calc R
C126 C 0.9043 0.1834 0.2378 0.37(5) Uiso 0.50 1 d P
126A H 0.9414 0.1967 0.2708 0.441 Uiso 1 1 calc R
126B H 0.8582 0.1551 0.2466 0.441 Uiso 1 1 calc R
C123 C 0.9027 0.0241 0.2248 0.80(18) Uiso 0.50 1 d P
123C H 0.9397 0.0089 0.2117 1.194 Uiso 1 1 calc R
123B H 0.8558 0.0052 0.2007 1.194 Uiso 1 1 calc R
123A H 0.8968 0.0130 0.2611 1.194 Uiso 1 1 calc R
C121 C 0.3303(18) 0.250(2) 0.9153(19) 0.35(3) Uani 1 1 d .
H121 H 0.2887 0.2517 0.9339 0.421 Uiso 1 1 calc R
Cl4 Cl 0.4180(11) 0.0970(12) 0.8142(13) 0.206(12) Uani 0.25 1 d P
Cl6 Cl 0.2760(12) 0.0707(13) 0.7489(11) 0.197(10) Uani 0.25 1 d P
Cl5 Cl 0.4030(17) 0.1548(11) 0.7181(12) 0.216(11) Uani 0.25 1 d P
C122 C 0.383(4) 0.102(4) 0.755(3) 0.17(3) Uani 0.25 1 d P
H122 H 0.3915 0.0680 0.7338 0.208 Uiso 0.25 1 calc PR
C101 C 0.685(3) 0.0518(19) 0.3693(15) 0.31(3) Uani 1 1 d .
F49 F 0.625(3) 0.016(2) 0.3468(19) 0.46(3) Uiso 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'
Yb Yb -0.3850 5.5486 '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'
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
O1 Yb1 O2 73.4(2) . .
O1 Yb1 O5 80.5(2) . .
O2 Yb1 O5 144.2(2) . .
O1 Yb1 O7 75.9(2) . .
O2 Yb1 O7 113.4(2) . .
O5 Yb1 O7 82.6(3) . .
O1 Yb1 O8 118.98(18) . .
O2 Yb1 O8 72.5(2) . .
O5 Yb1 O8 143.0(2) . .
O7 Yb1 O8 73.5(2) . .
O1 Yb1 O4 141.98(19) . .
O2 Yb1 O4 86.1(2) . .
O5 Yb1 O4 100.5(3) . .
O7 Yb1 O4 142.1(2) . .
O8 Yb1 O4 82.9(2) . .
O1 Yb1 O6 140.5(2) . .
O2 Yb1 O6 142.1(2) . .
O5 Yb1 O6 71.9(2) . .
O7 Yb1 O6 73.1(2) . .
O8 Yb1 O6 74.3(2) . .
O4 Yb1 O6 72.2(2) . .
O1 Yb1 O3 74.02(19) . .
O2 Yb1 O3 79.6(2) . .
O5 Yb1 O3 69.8(3) . .
O7 Yb1 O3 141.9(2) . .
O8 Yb1 O3 142.8(2) . .
O4 Yb1 O3 70.9(2) . .
O6 Yb1 O3 119.5(2) . .
O10 Yb2 O13 145.6(2) . .
O10 Yb2 O9 70.08(19) . .
O13 Yb2 O9 143.8(2) . .
O10 Yb2 O12 110.9(3) . .
O13 Yb2 O12 80.6(3) . .
O9 Yb2 O12 77.6(2) . .
O10 Yb2 O15 87.2(3) . .
O13 Yb2 O15 100.0(3) . .
O9 Yb2 O15 83.7(2) . .
O12 Yb2 O15 147.1(2) . .
O10 Yb2 O14 140.96(19) . .
O13 Yb2 O14 72.3(2) . .
O9 Yb2 O14 74.77(19) . .
O12 Yb2 O14 76.7(2) . .
O15 Yb2 O14 72.3(2) . .
O10 Yb2 O11 77.6(2) . .
O13 Yb2 O11 76.0(2) . .
O9 Yb2 O11 122.2(2) . .
O12 Yb2 O11 70.9(2) . .
O15 Yb2 O11 141.6(2) . .
O14 Yb2 O11 137.6(2) . .
O10 Yb2 O16 79.2(2) . .
O13 Yb2 O16 71.8(2) . .
O9 Yb2 O16 140.9(2) . .
O12 Yb2 O16 137.7(2) . .
O15 Yb2 O16 70.9(2) . .
O14 Yb2 O16 121.9(2) . .
O11 Yb2 O16 71.7(2) . .
O17 Yb3 O23 144.5(3) . .
O17 Yb3 O18 69.6(2) . .
O23 Yb3 O18 144.6(3) . .
O17 Yb3 O22 117.4(3) . .
O23 Yb3 O22 75.7(4) . .
O18 Yb3 O22 77.4(3) . .
O17 Yb3 O20 79.0(3) . .
O23 Yb3 O20 71.2(3) . .
O18 Yb3 O20 142.7(3) . .
O22 Yb3 O20 136.8(3) . .
O17 Yb3 O24 139.6(2) . .
O23 Yb3 O24 73.4(3) . .
O18 Yb3 O24 78.5(2) . .
O22 Yb3 O24 77.2(3) . .
O20 Yb3 O24 117.4(3) . .
O17 Yb3 O19 81.1(2) . .
O23 Yb3 O19 106.7(3) . .
O18 Yb3 O19 83.6(2) . .
O22 Yb3 O19 145.7(3) . .
O20 Yb3 O19 72.0(2) . .
O24 Yb3 O19 71.1(3) . .
O17 Yb3 O21 75.6(2) . .
O23 Yb3 O21 78.2(3) . .
O18 Yb3 O21 114.6(2) . .
O22 Yb3 O21 72.2(3) . .
O20 Yb3 O21 74.5(3) . .
O24 Yb3 O21 142.4(3) . .
O19 Yb3 O21 142.1(3) . .
O25 Yb4 O31 116.1(2) . .
O25 Yb4 O26 79.9(2) . .
O31 Yb4 O26 145.0(3) . .
O25 Yb4 O28 72.1(2) . .
O31 Yb4 O28 73.4(3) . .
O26 Yb4 O28 141.0(2) . .
O25 Yb4 O29 140.5(3) . .
O31 Yb4 O29 73.5(3) . .
O26 Yb4 O29 114.9(3) . .
O28 Yb4 O29 75.0(3) . .
O25 Yb4 O27 80.3(2) . .
O31 Yb4 O27 137.3(3) . .
O26 Yb4 O27 73.4(2) . .
O28 Yb4 O27 75.5(3) . .
O29 Yb4 O27 70.6(3) . .
O25 Yb4 O32 78.9(3) . .
O31 Yb4 O32 72.9(3) . .
O26 Yb4 O32 80.8(2) . .
O28 Yb4 O32 118.5(3) . .
O29 Yb4 O32 137.4(3) . .
O27 Yb4 O32 149.2(2) . .
O25 Yb4 O30 146.1(3) . .
O31 Yb4 O30 75.8(2) . .
O26 Yb4 O30 75.2(2) . .
O28 Yb4 O30 140.0(2) . .
O29 Yb4 O30 72.2(3) . .
O27 Yb4 O30 113.4(2) . .
O32 Yb4 O30 74.7(3) . .
C7 S2 C8 93.9(4) . .
C68 S10 C67 93.9(3) 2_666 .
C67 S9 C66 102.0(4) . .
C22 S5 C21 99.5(4) . .
C83 S11 C84 94.2(4) . .
C23 S3 C24 95.1(4) . .
C9 S8 C10 102.7(4) . .
C9 S7 C8 94.8(4) . .
C82 S14 C83 94.1(4) . .
C69 S16 C70 102.6(4) . .
C82 S13 C81 102.3(4) . .
C22 S6 C23 95.0(4) . .
C69 S15 C68 93.9(4) . 2_666
C24 S4 C25 101.6(4) . .
C7 S1 C6 104.6(4) . .
C84 S12 C85 105.1(4) . .
C39 O6 Yb1 136.3(6) . .
C44 O8 Yb1 132.7(6) . .
N8 O26 Yb4 128.1(4) . .
N6 O18 Yb3 129.7(5) . .
N1 O1 Yb1 131.4(4) . .
C54 O14 Yb2 134.9(6) . .
C32 O3 Yb1 130.9(6) . .
C47 O11 Yb2 132.4(7) . .
C34 O4 Yb1 130.6(6) . .
N4 O10 Yb2 139.4(5) . .
O1 N1 C1 118.9(7) . .
O1 N1 C5 118.4(8) . .
C1 N1 C5 122.7(8) . .
O7 C42 C43 129.3(9) . .
O7 C42 C41 114.4(10) . .
C43 C42 C41 116.3(10) . .
N3 O9 Yb2 129.2(4) . .
C42 O7 Yb1 132.5(6) . .
O26 N8 C75 120.2(7) . .
O26 N8 C71 119.1(7) . .
C75 N8 C71 120.7(7) . .
C57 O15 Yb2 132.6(6) . .
O9 N3 C30 119.3(7) . .
O9 N3 C26 119.6(7) . .
C30 N3 C26 121.1(7) . .
O10 N4 C15 120.7(8) . .
O10 N4 C11 117.3(7) . .
C15 N4 C11 121.9(8) . .
C114 O30 Yb4 132.3(8) . .
C52 O13 Yb2 136.9(6) . .
C49 O12 Yb2 135.2(6) . .
N7 O25 Yb4 135.2(5) . .
C97 O21 Yb3 130.6(9) . .
O8 C44 C43 129.2(8) . .
O8 C44 C45 113.1(9) . .
C43 C44 C45 117.5(8) . .
C92 O19 Yb3 132.2(7) . .
O18 N6 C76 117.9(7) . .
O18 N6 C80 119.0(7) . .
C76 N6 C80 123.0(8) . .
C117 O31 Yb4 135.5(8) . .
C59 O16 Yb2 129.3(6) . .
O2 N2 C20 119.6(7) . .
O2 N2 C16 118.0(7) . .
C20 N2 C16 122.4(8) . .
C109 O28 Yb4 133.7(8) . .
C107 O27 Yb4 132.2(7) . .
N5 O17 Yb3 133.3(5) . .
C104 O24 Yb3 135.6(9) . .
N2 O2 Yb1 132.0(5) . .
C68 C83 S11 122.4(6) . .
C68 C83 S14 122.9(6) . .
S11 C83 S14 114.8(4) . .
O17 N5 C65 119.7(6) . .
O17 N5 C61 118.5(8) . .
C65 N5 C61 121.7(8) . .
C119 O32 Yb4 135.0(8) . .
O25 N7 C90 121.2(8) . .
O25 N7 C86 117.7(8) . .
C90 N7 C86 120.9(9) . .
N1 C5 C4 118.3(11) . .
N1 C5 C6 117.9(8) . .
C4 C5 C6 123.8(10) . .
C73 C72 C71 119.9(9) . .
C69 C67 S10 117.7(6) . .
C69 C67 S9 126.7(6) . .
S10 C67 S9 115.3(4) . .
O14 C54 C53 128.0(9) . .
O14 C54 C55 114.3(8) . .
C53 C54 C55 117.7(9) . .
C37 O5 Yb1 137.0(6) . .
C102 O23 Yb3 138.0(11) . .
N6 C80 C79 116.4(9) . .
N6 C80 C81 118.8(8) . .
C79 C80 C81 124.7(9) . .
N2 C20 C19 117.1(8) . .
N2 C20 C21 118.7(8) . .
C19 C20 C21 124.2(8) . .
O4 C34 C33 128.3(8) . .
O4 C34 C35 113.8(9) . .
C33 C34 C35 117.8(9) . .
C94 O20 Yb3 135.8(8) . .
C23 C8 S7 124.6(6) 2_757 .
C23 C8 S2 123.2(6) 2_757 .
S7 C8 S2 112.3(4) . .
C112 O29 Yb4 137.1(10) . .
C22 C24 S4 124.0(6) . .
C22 C24 S3 116.5(6) . .
S4 C24 S3 118.9(5) . .
N8 C71 C72 118.3(8) . .
N8 C71 C70 118.1(7) . .
C72 C71 C70 123.6(8) . .
C8 C23 S3 124.7(6) 2_757 .
C8 C23 S6 122.2(6) 2_757 .
S3 C23 S6 113.1(4) . .
O30 C114 C113 127.2(13) . .
O30 C114 C115 115.4(15) . .
C113 C114 C115 117.3(15) . .
C67 C69 S16 123.6(6) . .
C67 C69 S15 115.0(5) . .
S16 C69 S15 120.5(5) . .
C82 C84 S11 117.9(6) . .
C82 C84 S12 121.7(7) . .
S11 C84 S12 120.4(5) . .
C16 C17 C18 119.7(10) . .
N7 C86 C87 116.4(9) . .
N7 C86 C85 115.3(8) . .
C87 C86 C85 128.3(8) . .
N4 C11 C12 117.8(9) . .
N4 C11 C10 118.0(7) . .
C12 C11 C10 124.1(9) . .
C37 C38 C39 119.5(10) . .
C88 C87 C86 120.9(10) . .
F18 C45 F16 102.8(13) . .
F18 C45 F17 104.9(11) . .
F16 C45 F17 106.5(11) . .
F18 C45 C44 115.0(9) . .
F16 C45 C44 112.5(8) . .
F17 C45 C44 114.0(10) . .
C65 C66 S9 112.6(6) . .
C65 C64 C63 118.8(13) . .
N3 C26 C27 118.5(8) . .
N3 C26 C25 117.3(7) . .
C27 C26 C25 124.2(8) . .
C7 C9 S7 117.5(6) . .
C7 C9 S8 126.8(6) . .
S7 C9 S8 115.6(4) . .
O13 C52 C53 127.9(9) . .
O13 C52 C51 115.6(10) . .
C53 C52 C51 116.5(10) . .
C34 C33 C32 119.9(8) . .
F36 C60 F34 107.1(17) . .
F36 C60 F35 104.6(15) . .
F34 C60 F35 107.3(17) . .
F36 C60 C59 114.5(13) . .
F34 C60 C59 108.7(13) . .
F35 C60 C59 114.3(13) . .
C5 C6 S1 114.4(6) . .
O3 C32 C33 126.9(8) . .
O3 C32 C31 115.6(9) . .
C33 C32 C31 117.2(9) . .
C44 C43 C42 120.7(8) . .
C99 O22 Yb3 131.6(9) . .
C83 C68 S10 124.3(6) . 2_666
C83 C68 S15 123.1(6) . 2_666
S10 C68 S15 112.6(4) 2_666 2_666
O11 C47 C48 127.6(10) . .
O11 C47 C46 114.3(12) . .
C48 C47 C46 118.1(11) . .
C18 C19 C20 122.2(9) . .
C20 C21 S5 110.0(6) . .
C28 C27 C26 120.5(10) . .
O15 C57 C58 126.8(9) . .
O15 C57 C56 114.2(9) . .
C58 C57 C56 119.0(10) . .
C86 C85 S12 115.7(7) . .
O19 C92 C93 129.5(12) . .
O19 C92 C91 113.5(13) . .
C93 C92 C91 117.0(15) . .
O5 C37 C38 126.9(10) . .
O5 C37 C36 117.4(12) . .
C38 C37 C36 115.7(12) . .
C84 C82 S13 122.1(7) . .
C84 C82 S14 117.4(6) . .
S13 C82 S14 119.9(5) . .
C9 C7 S1 122.9(6) . .
C9 C7 S2 116.4(6) . .
S1 C7 S2 119.6(4) . .
C26 C25 S4 115.4(6) . .
C24 C22 S6 117.2(6) . .
C24 C22 S5 125.2(6) . .
S6 C22 S5 117.5(5) . .
F21 C46 F20 103.0(19) . .
F21 C46 F19 105.6(19) . .
F20 C46 F19 103.6(19) . .
F21 C46 C47 114.1(16) . .
F20 C46 C47 113.1(17) . .
F19 C46 C47 116.1(15) . .
O28 C109 C108 129.2(11) . .
O28 C109 C110 116.2(14) . .
C108 C109 C110 114.4(15) . .
F72 C120 F70 112.1(15) . .
F72 C120 F71 101(2) . .
F70 C120 F71 100.2(13) . .
F72 C120 C119 114.9(11) . .
F70 C120 C119 116.3(17) . .
F71 C120 C119 109.7(14) . .
C11 C10 S8 115.2(6) . .
O32 C119 C118 125.3(13) . .
O32 C119 C120 116.2(12) . .
C118 C119 C120 117.9(13) . .
O6 C39 C38 128.2(9) . .
O6 C39 C40 115.6(10) . .
C38 C39 C40 115.3(11) . .
F30 C55 F29 106.3(15) . .
F30 C55 F28 109.8(13) . .
F29 C55 F28 102.2(12) . .
F30 C55 C54 112.7(10) . .
F29 C55 C54 111.5(13) . .
F28 C55 C54 113.5(12) . .
O12 C49 C48 126.8(10) . .
O12 C49 C50 114.8(10) . .
C48 C49 C50 118.5(10) . .
C49 C48 C47 119.4(9) . .
C74 C73 C72 120.5(9) . .
O29 C112 C113 122.4(13) . .
O29 C112 C111 122(2) . .
C113 C112 C111 115.4(18) . .
C71 C70 S16 113.6(6) . .
O16 C59 C58 128.7(9) . .
O16 C59 C60 112.9(11) . .
C58 C59 C60 118.4(11) . .
N5 C61 C62 117.6(12) . .
F4A C35 F5 61(6) . .
F4A C35 F6A 105(5) . .
F5 C35 F6A 138(2) . .
F4A C35 F6 129(2) . .
F5 C35 F6 109(2) . .
F6A C35 F6 46(2) . .
F4A C35 F4 40(6) . .
F5 C35 F4 100(2) . .
F6A C35 F4 71(3) . .
F6 C35 F4 111(3) . .
F4A C35 F5A 122(6) . .
F5 C35 F5A 68(6) . .
F6A C35 F5A 95(6) . .
F6 C35 F5A 49(6) . .
F4 C35 F5A 143(3) . .
F4A C35 C34 116(3) . .
F5 C35 C34 113.5(15) . .
F6A C35 C34 109(2) . .
F6 C35 C34 113.3(15) . .
F4 C35 C34 108.4(18) . .
F5A C35 C34 108(3) . .
C62 C63 C64 121.1(12) . .
O20 C94 C93 125.6(11) . .
O20 C94 C95 115.5(15) . .
C93 C94 C95 118.8(15) . .
N2 C16 C17 119.9(10) . .
C3 C4 C5 121.3(12) . .
C13 C12 C11 120.1(11) . .
N8 C75 C74 121.5(9) . .
C4 C3 C2 120.0(11) . .
F54 C105 F52 109.2(18) . .
F54 C105 F53 106(2) . .
F52 C105 F53 102(2) . .
F54 C105 C104 112.1(18) . .
F52 C105 C104 114(2) . .
F53 C105 C104 112.6(14) . .
N5 C65 C64 119.9(9) . .
N5 C65 C66 117.0(8) . .
C64 C65 C66 123.0(10) . .
O31 C117 C118 127.3(11) . .
O31 C117 C116 115.2(16) . .
C118 C117 C116 117.4(16) . .
C89 C90 N7 122.3(10) . .
C99 C98 C97 120.5(13) . .
C80 C81 S13 112.3(7) . .
C78 C79 C80 121.3(10) . .
O27 C107 C108 127.2(12) . .
O27 C107 C106 116.4(11) . .
C108 C107 C106 116.1(12) . .
C59 C58 C57 119.9(10) . .
F4A F4 C35 59(6) . .
F4A F4 F6A 104(8) . .
C35 F4 F6A 52(2) . .
N1 C1 C2 119.9(11) . .
N4 C15 C14 119.3(11) . .
C109 C108 C107 121.4(12) . .
F1 C31 F3 114(2) . .
F1 C31 F2 96.7(16) . .
F3 C31 F2 104.9(18) . .
F1 C31 C32 116.8(14) . .
F3 C31 C32 116.5(10) . .
F2 C31 C32 104.7(17) . .
O21 C97 C98 127.1(12) . .
O21 C97 C96 105.3(16) . .
C98 C97 C96 127.7(15) . .
C117 C118 C119 121.2(13) . .
C89 C88 C87 119.5(11) . .
O24 C104 C103 127.8(16) . .
O24 C104 C105 117.1(14) . .
C103 C104 C105 114.7(16) . .
F44 C96 F43 124(4) . .
F44 C96 F45 106(2) . .
F43 C96 F45 100(2) . .
F44 C96 C97 112.4(19) . .
F43 C96 C97 109.5(17) . .
F45 C96 C97 102(2) . .
F10 C40 F11 122.5(18) . .
F10 C40 F12 88(2) . .
F11 C40 F12 90(2) . .
F10 C40 C39 116.7(14) . .
F11 C40 C39 120.5(14) . .
F12 C40 C39 98(2) . .
C30 C29 C28 118.8(11) . .
C27 C28 C29 119.2(10) . .
C52 C53 C54 118.8(9) . .
F32 C56 F33 113.1(16) . .
F32 C56 F31 105.5(13) . .
F33 C56 F31 103.5(16) . .
F32 C56 C57 111.0(14) . .
F33 C56 C57 113.5(11) . .
F31 C56 C57 109.7(14) . .
C29 C30 N3 121.8(10) . .
F55 C106 F56 113(2) . .
F55 C106 F57 105.8(17) . .
F56 C106 F57 94.1(15) . .
F55 C106 C107 119.8(15) . .
F56 C106 C107 111.8(13) . .
F57 C106 C107 108.9(18) . .
C19 C18 C17 118.7(10) . .
F23 C50 F24 112.2(16) . .
F23 C50 F22 106.3(16) . .
F24 C50 F22 103.9(15) . .
F23 C50 C49 115.8(14) . .
F24 C50 C49 110.8(13) . .
F22 C50 C49 106.9(13) . .
C14 C13 C12 119.2(10) . .
F13 C41 F15 117(2) . .
F13 C41 F14 95(2) . .
F15 C41 F14 98(2) . .
F13 C41 C42 116.1(14) . .
F15 C41 C42 119.0(14) . .
F14 C41 C42 104(2) . .
C112 C113 C114 122.8(12) . .
O23 C102 C103 127.6(14) . .
O23 C102 C101 112(2) . .
C103 C102 C101 119(2) . .
F4A F5 C35 57(2) . .
F4A F5 F5A 112(5) . .
C35 F5 F5A 61(3) . .
C13 C14 C15 121.6(12) . .
C78 C77 C76 117.9(12) . .
C92 C93 C94 119.2(12) . .
F6A F6 F5A 134(7) . .
F6A F6 C35 65(3) . .
F5A F6 C35 70(6) . .
C79 C78 C77 121.4(12) . .
N6 C76 C77 119.8(10) . .
C63 C62 C61 120.8(11) . .
C1 C2 C3 117.7(12) . .
F67 C116 F68 114(2) . .
F67 C116 F69 108(3) . .
F68 C116 F69 99.5(15) . .
F67 C116 C117 114.7(14) . .
F68 C116 C117 112(2) . .
F69 C116 C117 106.8(16) . .
C104 C103 C102 117.1(15) . .
F62 C111 F63 104(3) . .
F62 C111 F61 104(4) . .
F63 C111 F61 97(3) . .
F62 C111 C112 124(3) . .
F63 C111 C112 115(3) . .
F61 C111 C112 108(3) . .
C73 C74 C75 119.2(10) . .
O22 C99 C98 130.3(15) . .
O22 C99 C100 112.6(15) . .
C98 C99 C100 117.1(16) . .
C90 C89 C88 119.9(11) . .
C91 F38 F39 47.0(16) . .
C91 F39 F38 40.3(11) . .
F27 C51 F26 117.4(17) . .
F27 C51 F25 104(2) . .
F26 C51 F25 90.6(19) . .
F27 C51 C52 119.3(13) . .
F26 C51 C52 111.9(16) . .
F25 C51 C52 109.2(18) . .
F60 C110 F59 104(2) . .
F60 C110 F58 100(2) . .
F59 C110 F58 106(2) . .
F60 C110 C109 118.8(19) . .
F59 C110 C109 114.0(16) . .
F58 C110 C109 112(2) . .
F48 C100 F46 113(3) . .
F48 C100 F47 97(3) . .
F46 C100 F47 98(2) . .
F48 C100 C99 118(2) . .
F46 C100 C99 117(2) . .
F47 C100 C99 110(3) . .
C36 F7 F8 43(2) . .
C36 F8 F7 53(3) . .
F8 C36 F9 117(4) . .
F8 C36 F7 85(3) . .
F9 C36 F7 109(4) . .
F8 C36 C37 116(2) . .
F9 C36 C37 118.9(13) . .
F7 C36 C37 103(3) . .
F66 C115 F64 108.0(17) . .
F66 C115 F65 102(2) . .
F64 C115 F65 99(2) . .
F66 C115 C114 116.0(15) . .
F64 C115 C114 119.9(17) . .
F65 C115 C114 109.8(17) . .
F41 C95 F40 114(2) . .
F41 C95 F42 99(3) . .
F40 C95 F42 95(2) . .
F41 C95 C94 119.1(14) . .
F40 C95 C94 117(2) . .
F42 C95 C94 108(2) . .
F38 C91 F37 117(2) . .
F38 C91 F39 93(2) . .
F37 C91 F39 98(2) . .
F38 C91 C92 117(2) . .
F37 C91 C92 114.5(17) . .
F39 C91 C92 113(2) . .
F6 F6A C35 69(3) . .
F6 F6A F4 120(4) . .
C35 F6A F4 57(3) . .
F6 F5A C35 61(3) . .
F6 F5A F5 106(6) . .
C35 F5A F5 52(4) . .
F4 F4A C35 81(4) . .
F4 F4A F5 142(8) . .
C35 F4A F5 62(6) . .
C128 C127 C126 158(3) . .
C124 C125 C126 80(4) . .
C125 C124 C123 136(6) . .
C125 C126 C127 106(2) . .
Cl3 C121 Cl1 116(5) . .
Cl3 C121 Cl2 110(2) . .
Cl1 C121 Cl2 108(2) . .
Cl5 C122 Cl4 132(5) . .
Cl5 C122 Cl6 108(5) . .
Cl4 C122 Cl6 109(3) . .
F49 C101 F50 120(4) . .
F49 C101 F51 109(4) . .
F50 C101 F51 102(3) . .
F49 C101 C102 121(3) . .
F50 C101 C102 98(3) . .
F51 C101 C102 104(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl3 C121 1.51(3) .
Cl2 C121 1.78(4) .
Cl1 C121 1.53(5) .
Yb1 O1 2.273(5) .
Yb1 O2 2.282(6) .
Yb1 O5 2.283(7) .
Yb1 O7 2.314(6) .
Yb1 O8 2.328(5) .
Yb1 O4 2.335(6) .
Yb1 O6 2.341(6) .
Yb1 O3 2.374(5) .
Yb2 O10 2.246(5) .
Yb2 O13 2.268(6) .
Yb2 O9 2.292(5) .
Yb2 O12 2.303(6) .
Yb2 O15 2.315(6) .
Yb2 O14 2.332(6) .
Yb2 O11 2.349(6) .
Yb2 O16 2.382(7) .
Yb3 O17 2.264(6) .
Yb3 O23 2.264(9) .
Yb3 O18 2.289(6) .
Yb3 O22 2.301(8) .
Yb3 O20 2.305(8) .
Yb3 O24 2.316(7) .
Yb3 O19 2.324(7) .
Yb3 O21 2.332(6) .
Yb4 O25 2.233(6) .
Yb4 O31 2.276(8) .
Yb4 O26 2.299(5) .
Yb4 O28 2.300(7) .
Yb4 O29 2.322(8) .
Yb4 O27 2.323(7) .
Yb4 O32 2.335(7) .
Yb4 O30 2.345(7) .
S2 C7 1.765(7) .
S2 C8 1.782(7) .
S10 C68 1.744(8) 2_666
S10 C67 1.753(7) .
S9 C67 1.756(8) .
S9 C66 1.824(9) .
S5 C22 1.758(8) .
S5 C21 1.830(9) .
S11 C83 1.738(8) .
S11 C84 1.762(9) .
S3 C23 1.756(8) .
S3 C24 1.763(8) .
S8 C9 1.756(8) .
S8 C10 1.816(10) .
S7 C9 1.749(8) .
S7 C8 1.752(8) .
S14 C82 1.751(9) .
S14 C83 1.768(8) .
S16 C69 1.734(7) .
S16 C70 1.826(9) .
S13 C82 1.743(8) .
S13 C81 1.828(9) .
S6 C22 1.755(8) .
S6 C23 1.764(7) .
S15 C69 1.767(8) .
S15 C68 1.768(7) 2_666
S4 C24 1.740(8) .
S4 C25 1.787(10) .
S1 C7 1.747(7) .
S1 C6 1.829(10) .
S12 C84 1.768(9) .
S12 C85 1.782(10) .
O6 C39 1.200(12) .
O8 C44 1.253(10) .
O26 N8 1.335(8) .
O18 N6 1.336(8) .
O1 N1 1.327(8) .
O14 C54 1.234(10) .
O3 C32 1.227(10) .
O11 C47 1.229(12) .
O4 C34 1.247(10) .
O10 N4 1.326(8) .
N1 C1 1.332(13) .
N1 C5 1.353(11) .
C42 O7 1.251(11) .
C42 C43 1.374(14) .
C42 C41 1.545(18) .
O9 N3 1.342(8) .
N8 C75 1.345(12) .
N8 C71 1.359(10) .
O15 C57 1.217(11) .
N3 C30 1.354(12) .
N3 C26 1.362(10) .
N4 C15 1.340(12) .
N4 C11 1.360(11) .
O30 C114 1.258(15) .
O13 C52 1.246(12) .
O12 C49 1.249(11) .
O25 N7 1.337(10) .
O21 C97 1.288(16) .
C44 C43 1.338(14) .
C44 C45 1.524(13) .
O19 C92 1.243(14) .
N6 C76 1.346(13) .
N6 C80 1.349(11) .
O31 C117 1.246(16) .
O16 C59 1.213(12) .
N2 O2 1.340(9) .
N2 C20 1.344(10) .
N2 C16 1.357(12) .
O28 C109 1.220(15) .
O27 C107 1.239(14) .
O17 N5 1.309(9) .
O24 C104 1.195(16) .
C83 C68 1.341(10) .
N5 C65 1.354(12) .
N5 C61 1.379(11) .
O32 C119 1.236(13) .
N7 C90 1.347(13) .
N7 C86 1.394(11) .
C5 C4 1.387(14) .
C5 C6 1.462(14) .
C72 C73 1.368(15) .
C72 C71 1.392(12) .
C67 C69 1.360(11) .
C54 C53 1.405(14) .
C54 C55 1.521(15) .
O5 C37 1.263(13) .
O23 C102 1.18(2) .
C80 C79 1.394(14) .
C80 C81 1.489(14) .
C20 C19 1.390(12) .
C20 C21 1.487(12) .
C34 C33 1.370(13) .
C34 C35 1.539(15) .
O20 C94 1.187(17) .
C8 C23 1.303(10) 2_757
O29 C112 1.213(15) .
C24 C22 1.348(11) .
C71 C70 1.467(12) .
C23 C8 1.303(10) 2_757
C114 C113 1.41(2) .
C114 C115 1.49(2) .
C84 C82 1.323(12) .
C17 C16 1.368(15) .
C17 C18 1.375(16) .
C86 C87 1.395(13) .
C86 C85 1.493(13) .
C11 C12 1.390(13) .
C11 C10 1.498(13) .
C38 C37 1.390(16) .
C38 C39 1.393(15) .
C87 C88 1.382(16) .
C45 F18 1.245(13) .
C45 F16 1.259(13) .
C45 F17 1.268(12) .
C66 C65 1.497(12) .
C64 C65 1.369(14) .
C64 C63 1.404(19) .
C26 C27 1.385(12) .
C26 C25 1.509(13) .
C9 C7 1.340(11) .
C52 C53 1.377(15) .
C52 C51 1.520(16) .
C33 C32 1.404(13) .
C60 F36 1.245(18) .
C60 F34 1.26(2) .
C60 F35 1.297(18) .
C60 C59 1.564(15) .
C32 C31 1.561(16) .
O22 C99 1.252(16) .
C68 S10 1.744(8) 2_666
C68 S15 1.768(7) 2_666
F66 C115 1.177(17) .
C47 C48 1.399(17) .
C47 C46 1.509(16) .
C19 C18 1.356(14) .
F10 C40 1.146(18) .
C27 C28 1.362(16) .
C57 C58 1.403(14) .
C57 C56 1.543(15) .
C92 C93 1.362(17) .
C92 C91 1.51(2) .
F71 C120 1.31(2) .
C37 C36 1.54(2) .
F33 C56 1.297(14) .
F27 C51 1.186(17) .
F28 C55 1.303(15) .
F41 C95 1.191(19) .
F3 C31 1.182(16) .
C46 F21 1.21(2) .
C46 F20 1.23(2) .
C46 F19 1.262(18) .
C109 C108 1.364(18) .
C109 C110 1.54(2) .
C120 F72 1.279(18) .
C120 F70 1.280(18) .
C120 C119 1.52(2) .
C119 C118 1.409(18) .
F57 C106 1.34(2) .
C39 C40 1.573(18) .
C55 F30 1.277(15) .
C55 F29 1.290(19) .
C49 C48 1.371(15) .
C49 C50 1.543(18) .
C73 C74 1.350(15) .
C112 C113 1.41(2) .
C112 C111 1.41(3) .
F1 C31 1.17(2) .
C59 C58 1.367(15) .
C61 C62 1.407(18) .
C35 F4A 1.16(7) .
C35 F5 1.23(2) .
C35 F6A 1.25(4) .
C35 F6 1.28(2) .
C35 F4 1.34(3) .
C35 F5A 1.36(6) .
C63 C62 1.32(2) .
C94 C93 1.44(2) .
C94 C95 1.528(19) .
C4 C3 1.334(19) .
C12 C13 1.372(18) .
C75 C74 1.359(14) .
C3 C2 1.41(2) .
C105 F54 1.26(2) .
C105 F52 1.26(2) .
C105 F53 1.27(2) .
C105 C104 1.56(2) .
F11 C40 1.150(17) .
C117 C118 1.40(2) .
C117 C116 1.52(2) .
C90 C89 1.324(16) .
F14 C41 1.38(4) .
C98 C99 1.32(2) .
C98 C97 1.36(2) .
F13 C41 1.20(2) .
F58 C110 1.27(2) .
C79 C78 1.340(18) .
C107 C108 1.443(18) .
C107 C106 1.51(2) .
F4 F4A 0.87(11) .
F4 F6A 1.50(6) .
F32 C56 1.27(2) .
C1 C2 1.399(16) .
C15 C14 1.357(16) .
C31 F2 1.36(2) .
C97 C96 1.64(3) .
C88 C89 1.368(17) .
C104 C103 1.44(2) .
C96 F44 1.13(3) .
C96 F43 1.21(3) .
C96 F45 1.38(3) .
C40 F12 1.44(3) .
C29 C30 1.327(15) .
C29 C28 1.416(18) .
F67 C116 1.17(2) .
C56 F31 1.36(2) .
F50 C101 1.26(4) .
C106 F55 1.234(16) .
C106 F56 1.33(2) .
C50 F23 1.249(16) .
C50 F24 1.288(19) .
C50 F22 1.351(19) .
F61 C111 1.35(4) .
C13 C14 1.337(19) .
F62 C111 1.22(3) .
C41 F15 1.208(19) .
F40 C95 1.19(3) .
C102 C103 1.46(3) .
C102 C101 1.68(3) .
F5 F4A 1.21(13) .
F5 F5A 1.45(14) .
C77 C78 1.357(17) .
C77 C76 1.387(16) .
F68 C116 1.26(2) .
F6 F6A 0.99(5) .
F6 F5A 1.10(11) .
C116 F69 1.36(3) .
F60 C110 1.16(2) .
C111 F63 1.25(4) .
C99 C100 1.53(3) .
F25 C51 1.28(3) .
F51 C101 1.31(4) .
F59 C110 1.26(2) .
F65 C115 1.26(3) .
F64 C115 1.215(18) .
F37 C91 1.25(2) .
F38 C91 1.15(2) .
F38 F39 1.78(3) .
F42 C95 1.39(4) .
F39 C91 1.30(3) .
F46 C100 1.29(3) .
F47 C100 1.30(3) .
F48 C100 1.28(2) .
C51 F26 1.25(2) .
F9 C36 1.18(2) .
F7 C36 1.30(6) .
F7 F8 1.63(5) .
F8 C36 1.11(3) .
C127 C128 1.84(5) .
C127 C126 1.90(5) .
C125 C124 1.45(8) .
C125 C126 1.74(4) .
C124 C123 1.65(8) .
Cl4 C122 1.56(8) .
Cl6 C122 1.91(8) .
Cl5 C122 1.53(8) .
C101 F49 1.21(7) .
