#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:05:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179439 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/36/4333678.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_4333678
loop_
_publ_author_name
'Fabrice Pointillart'
'Boris Le Guennic'
'Olivier Maury'
'Stéphane Golhen'
'Olivier Cador'
'Lahcène Ouahab'
_publ_section_title
;
 Lanthanide Dinuclear Complexes Involving
 Tetrathiafulvalene-3-pyridine-N-oxide Ligand: Semiconductor Radical Salt,
 Magnetic, and Photophysical Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1398
_journal_page_last               1408
_journal_paper_doi               10.1021/ic302095h
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C70 H38 F18 N2 Nd2 O14 S14'
_chemical_formula_weight         2208.5
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.845(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.2823(3)
_cell_length_b                   18.3520(6)
_cell_length_c                   19.0377(6)
_cell_measurement_reflns_used    10464
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.733
_cell_measurement_theta_min      0.998
_cell_volume                     4845.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20032
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    1.449
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       prism
_exptl_crystal_F_000             2180
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.314
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         10208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0604
_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)+(0.1011P)²+7.5157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.2078
_reflns_number_gt                6668
_reflns_number_total             10208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302095h_si_002_4.cif
_cod_data_source_block           import-fpr373
_cod_original_cell_volume        4844.9(2)
_cod_database_code               4333678
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C26 C 0.3022(6) 0.1555(5) 0.1170(5) 0.085(2) Uani 1 1 d . . .
C7 C 0.1977(5) 0.1060(4) -0.1213(4) 0.0768(19) Uani 1 1 d . . .
C16 C 0.4527(6) -0.1325(5) 0.1813(4) 0.0788(19) Uani 1 1 d . . .
C11 C 0.2763(5) 0.0642(4) -0.0840(4) 0.0732(17) Uani 1 1 d . . .
H11 H 0.2660 0.0167 -0.0706 0.088 Uiso 1 1 calc R . .
C23 C 0.4573(6) 0.1642(5) 0.3071(5) 0.093(2) Uani 1 1 d . . .
C34 C 0.5867(7) 0.1970(5) 0.1221(5) 0.093(2) Uani 1 1 d . A .
C20 C 0.5560(10) 0.1740(8) 0.4259(7) 0.135(4) Uani 1 1 d . . .
H20 H 0.6039 0.1705 0.4685 0.162 Uiso 1 1 calc R . .
C6 C 0.1001(6) 0.0748(5) -0.1349(5) 0.084(2) Uani 1 1 d . . .
C33 C 0.6643(7) 0.1741(6) 0.1781(6) 0.102(3) Uani 1 1 d . . .
H33 H 0.7035 0.2088 0.2062 0.122 Uiso 1 1 calc R . .
C22 C 0.4094(7) 0.2259(5) 0.3459(4) 0.101(3) Uani 1 1 d . . .
H22 H 0.3544 0.2542 0.3296 0.121 Uiso 1 1 calc R . .
C27 C 0.2155(8) 0.1975(6) 0.0742(6) 0.103(3) Uani 1 1 d . . .
C32 C 0.6837(6) 0.1004(6) 0.1924(5) 0.095(3) Uani 1 1 d . A .
C4 C -0.0797(7) 0.0506(5) -0.1955(6) 0.100(3) Uani 1 1 d . . .
C25 C 0.3411(7) 0.1763(5) 0.1856(5) 0.093(2) Uani 1 1 d . . .
H25 H 0.3141 0.2162 0.2036 0.111 Uiso 1 1 calc R . .
C14 C 0.4566(7) -0.2539(5) 0.2626(5) 0.100(3) Uani 1 1 d . . .
H14 H 0.4031 -0.2808 0.2391 0.120 Uiso 1 1 calc R . .
C10 C 0.3822(6) 0.1592(5) -0.0860(5) 0.087(2) Uani 1 1 d . . .
H10 H 0.4447 0.1776 -0.0731 0.104 Uiso 1 1 calc R . .
C12 C 0.6051(12) -0.2124(12) 0.3573(9) 0.184(8) Uani 1 1 d . . .
H12 H 0.6510 -0.2151 0.4010 0.221 Uiso 1 1 calc R . .
C9 C 0.3085(7) 0.2013(5) -0.1238(5) 0.103(3) Uani 1 1 d . . .
H9 H 0.3208 0.2484 -0.1374 0.124 Uiso 1 1 calc R . .
C13 C 0.5366(13) -0.2678(11) 0.3330(9) 0.183(8) Uani 1 1 d . . .
H13 H 0.5390 -0.3114 0.3583 0.220 Uiso 1 1 calc R . .
C19 C 0.2343(8) -0.1509(6) 0.0223(6) 0.103(3) Uani 1 1 d . . .
C15 C 0.4988(7) -0.1779(5) 0.2455(5) 0.096(3) Uani 1 1 d . . .
C8 C 0.2153(6) 0.1741(5) -0.1421(5) 0.090(2) Uani 1 1 d . . .
H8 H 0.1652 0.2025 -0.1686 0.108 Uiso 1 1 calc R . .
C17 C 0.3717(7) -0.1577(4) 0.1311(5) 0.090(2) Uani 1 1 d . . .
H17 H 0.3483 -0.2040 0.1372 0.108 Uiso 1 1 calc R . .
C3 C -0.1699(6) 0.0558(5) -0.2350(6) 0.095(2) Uani 1 1 d . . .
C5 C 0.0715(7) 0.0230(6) -0.0954(6) 0.108(3) Uani 1 1 d . . .
H5 H 0.1140 0.0049 -0.0543 0.130 Uiso 1 1 calc R . .
C2 C -0.3238(8) 0.0912(7) -0.3292(6) 0.119(4) Uani 1 1 d . . .
H2 H -0.3690 0.1147 -0.3654 0.142 Uiso 1 1 calc R . .
C21 C 0.4832(11) 0.2235(8) 0.4183(7) 0.147(5) Uani 1 1 d . . .
H21 H 0.4787 0.2546 0.4559 0.177 Uiso 1 1 calc R . .
C1 C -0.3476(8) 0.0369(6) -0.2910(7) 0.114(3) Uani 1 1 d . . .
H1 H -0.4105 0.0194 -0.3018 0.137 Uiso 1 1 calc R . .
C18 C 0.3249(6) -0.1166(5) 0.0726(4) 0.080(2) Uani 1 1 d . . .
C24 C 0.4207(6) 0.1413(5) 0.2318(4) 0.081(2) Uani 1 1 d . . .
N1 N 0.3642(4) 0.0912(3) -0.0677(3) 0.0668(13) Uani 1 1 d . . .
O1 O 0.4374(3) 0.0490(3) -0.0335(2) 0.0673(11) Uani 1 1 d . . .
O5 O 0.3274(4) 0.1059(3) 0.0801(3) 0.0795(13) Uani 1 1 d . . .
O4 O 0.4600(4) 0.0856(3) 0.2122(3) 0.0800(13) Uani 1 1 d . . .
O7 O 0.5246(4) 0.1564(3) 0.0826(3) 0.0881(15) Uani 1 1 d . . .
O6 O 0.6363(4) 0.0471(3) 0.1643(3) 0.0861(15) Uani 1 1 d . . .
O2 O 0.4930(4) -0.0722(3) 0.1763(3) 0.0805(13) Uani 1 1 d . . .
O3 O 0.3427(4) -0.0542(3) 0.0535(3) 0.0762(13) Uani 1 1 d . . .
F1 F 0.2246(6) -0.1322(4) -0.0455(4) 0.155(3) Uani 1 1 d . . .
F2 F 0.1551(5) -0.1208(6) 0.0362(5) 0.182(4) Uani 1 1 d . . .
F3 F 0.2251(6) -0.2193(4) 0.0268(5) 0.184(4) Uani 1 1 d . . .
F4 F 0.2384(6) 0.2374(6) 0.0238(6) 0.192(4) Uani 1 1 d . . .
F5 F 0.1477(5) 0.1567(4) 0.0359(5) 0.156(3) Uani 1 1 d . . .
F6 F 0.1769(5) 0.2424(5) 0.1099(5) 0.177(4) Uani 1 1 d . . .
S2 S -0.2031(2) 0.11584(19) -0.3072(2) 0.1372(12) Uani 1 1 d . . .
S1 S -0.26351(19) -0.00065(19) -0.22247(18) 0.1167(9) Uani 1 1 d . . .
S3 S -0.0448(2) -0.0101(2) -0.1212(2) 0.1275(11) Uani 1 1 d . . .
S4 S 0.01566(19) 0.10406(18) -0.21090(18) 0.1257(11) Uani 1 1 d . . .
S5 S 0.5978(3) -0.1444(3) 0.3035(2) 0.1744(17) Uani 1 1 d . . .
S6 S 0.5556(3) 0.1213(3) 0.3570(2) 0.1600(15) Uani 1 1 d . . .
Nd1 Nd 0.47170(3) 0.033226(19) 0.099825(19) 0.06205(15) Uani 1 1 d . . .
C31 C 0.7717(14) 0.0870(11) 0.2461(9) 0.071(5) Uani 0.506(11) 1 d P . .
C35 C 0.5831(13) 0.2723(10) 0.1088(11) 0.073(5) Uani 0.506(11) 1 d P . .
S7 S 0.7904(7) -0.0029(7) 0.2862(5) 0.156(4) Uani 0.506(11) 1 d P A 1
F7 F 0.647(3) 0.3168(13) 0.134(2) 0.231(16) Uani 0.506(11) 1 d P A 1
F8 F 0.585(3) 0.2868(10) 0.0389(17) 0.253(16) Uani 0.506(11) 1 d P A 1
F9 F 0.524(3) 0.2925(10) 0.1080(15) 0.215(14) Uani 0.506(11) 1 d P A 1
C28 C 0.902(3) 0.009(2) 0.343(3) 0.23(2) Uani 0.506(11) 1 d P A 1
H28 H 0.9370 -0.0257 0.3744 0.271 Uiso 0.506(11) 1 calc PR A 1
C30 C 0.8579(17) 0.1260(15) 0.2805(16) 0.117(8) Uani 0.506(11) 1 d P A 1
H30 H 0.8715 0.1746 0.2733 0.141 Uiso 0.506(11) 1 calc PR A 1
C29 C 0.9271(18) 0.069(2) 0.3344(18) 0.166(13) Uani 0.506(11) 1 d P A 1
H29 H 0.9882 0.0841 0.3594 0.199 Uiso 0.506(11) 1 calc PR A 1
F7A F 0.8319(10) 0.0525(17) 0.2264(14) 0.221(16) Uani 0.494(11) 1 d P A 2
F9A F 0.801(2) 0.1401(15) 0.2932(17) 0.29(2) Uani 0.494(11) 1 d P A 2
F8A F 0.758(2) 0.055(2) 0.281(2) 0.29(3) Uani 0.494(11) 1 d P A 2
S7A S 0.4721(8) 0.3067(4) 0.0459(9) 0.173(5) Uani 0.494(11) 1 d P A 2
C29A C 0.588(3) 0.4074(14) 0.105(2) 0.174(14) Uani 0.494(11) 1 d P A 2
H29A H 0.6146 0.4532 0.1171 0.209 Uiso 0.494(11) 1 calc PR A 2
C28A C 0.504(3) 0.3991(14) 0.053(2) 0.185(15) Uani 0.494(11) 1 d P A 2
H28A H 0.4689 0.4366 0.0262 0.222 Uiso 0.494(11) 1 calc PR A 2
C30A C 0.633(3) 0.3427(15) 0.139(2) 0.104(8) Uani 0.494(11) 1 d P A 2
H30A H 0.6877 0.3437 0.1764 0.125 Uiso 0.494(11) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Nd Nd -0.1943 3.0179 '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_3
O5 C26 C25 130.0(8) .
O5 C26 C27 111.9(7) .
C25 C26 C27 118.0(8) .
C8 C7 C11 118.1(8) .
C8 C7 C6 122.9(7) .
C11 C7 C6 119.0(7) .
O2 C16 C17 124.0(7) .
O2 C16 C15 115.5(8) .
C17 C16 C15 120.4(8) .
N1 C11 C7 121.0(7) .
C24 C23 C22 124.4(8) .
C24 C23 S6 118.1(7) .
C22 C23 S6 117.5(6) .
O7 C34 C35 118.9(12) .
O7 C34 C33 126.1(9) .
C35 C34 C33 114.9(11) .
C21 C20 S6 117.1(10) .
C5 C6 C7 125.6(8) .
C5 C6 S4 116.4(7) .
C7 C6 S4 117.8(6) .
C32 C33 C34 121.5(8) .
C21 C22 C23 96.8(9) .
F6 C27 F5 108.2(9) .
F6 C27 F4 104.2(11) .
F5 C27 F4 101.1(10) .
F6 C27 C26 116.3(9) .
F5 C27 C26 114.3(9) .
F4 C27 C26 111.2(9) .
O6 C32 C33 128.3(9) .
O6 C32 C31 117.9(12) .
C33 C32 C31 113.8(11) .
C3 C4 S4 123.3(8) .
C3 C4 S3 123.0(8) .
S4 C4 S3 113.7(5) .
C26 C25 C24 123.9(8) .
C13 C14 C15 94.8(10) .
N1 C10 C9 119.6(8) .
C13 C12 S5 114.7(12) .
C10 C9 C8 120.1(9) .
C12 C13 C14 118.2(12) .
F3 C19 F1 109.8(10) .
F3 C19 F2 106.7(10) .
F1 C19 F2 101.0(10) .
F3 C19 C18 116.5(9) .
F1 C19 C18 112.3(8) .
F2 C19 C18 109.3(9) .
C16 C15 C14 123.0(8) .
C16 C15 S5 117.9(7) .
C14 C15 S5 119.1(7) .
C7 C8 C9 119.6(8) .
C18 C17 C16 122.4(7) .
C4 C3 S2 122.5(8) .
C4 C3 S1 123.2(8) .
S2 C3 S1 114.2(5) .
C6 C5 S3 119.6(8) .
C1 C2 S2 115.8(9) .
C20 C21 C22 117.5(11) .
C2 C1 S1 120.1(9) .
O3 C18 C17 130.2(7) .
O3 C18 C19 113.1(7) .
C17 C18 C19 116.7(8) .
O4 C24 C25 122.2(7) .
O4 C24 C23 116.1(8) .
C25 C24 C23 121.6(8) .
C11 N1 C10 121.5(6) .
C11 N1 O1 119.1(6) .
C10 N1 O1 119.3(6) .
N1 O1 Nd1 120.2(4) .
N1 O1 Nd1 122.7(4) 3_655
Nd1 O1 Nd1 116.34(17) 3_655
C26 O5 Nd1 131.6(5) .
C24 O4 Nd1 136.1(5) .
C34 O7 Nd1 131.8(6) .
C32 O6 Nd1 132.5(6) .
C16 O2 Nd1 139.5(5) .
C18 O3 Nd1 133.4(5) .
C2 S2 C3 95.3(5) .
C1 S1 C3 94.5(5) .
C5 S3 C4 94.2(5) .
C6 S4 C4 95.7(5) .
C12 S5 C15 92.9(9) .
C20 S6 C23 91.1(7) .
O4 Nd1 O6 76.57(19) .
O4 Nd1 O2 78.87(19) .
O6 Nd1 O2 78.9(2) .
O4 Nd1 O5 71.12(17) .
O6 Nd1 O5 136.16(18) .
O2 Nd1 O5 121.43(19) .
O4 Nd1 O7 80.6(2) .
O6 Nd1 O7 70.8(2) .
O2 Nd1 O7 146.57(18) .
O5 Nd1 O7 75.3(2) .
O4 Nd1 O3 112.31(19) .
O6 Nd1 O3 144.98(19) .
O2 Nd1 O3 70.38(17) .
O5 Nd1 O3 76.32(19) .
O7 Nd1 O3 142.56(18) .
O4 Nd1 O1 146.09(16) .
O6 Nd1 O1 116.20(19) .
O2 Nd1 O1 132.82(17) .
O5 Nd1 O1 79.86(16) .
O7 Nd1 O1 75.27(17) .
O3 Nd1 O1 76.14(16) .
O4 Nd1 O1 147.74(16) 3_655
O6 Nd1 O1 76.11(17) 3_655
O2 Nd1 O1 79.34(17) 3_655
O5 Nd1 O1 141.09(16) 3_655
O7 Nd1 O1 106.00(18) 3_655
O3 Nd1 O1 81.97(18) 3_655
O1 Nd1 O1 63.66(17) 3_655
F8A C31 F7A 100(4) .
F8A C31 F9A 94(3) .
F7A C31 F9A 118(2) .
F8A C31 C32 108(3) .
F7A C31 C32 116.0(15) .
F9A C31 C32 115.9(18) .
F8A C31 C30 107(3) .
F7A C31 C30 78.7(18) .
F9A C31 C30 39.6(16) .
C32 C31 C30 138.3(19) .
F8A C31 S7 34(3) .
F7A C31 S7 67(2) .
F9A C31 S7 113.3(19) .
C32 C31 S7 118.1(12) .
C30 C31 S7 103.7(16) .
F9 C35 F7 109(3) .
F9 C35 F8 98(3) .
F7 C35 F8 94(3) .
F9 C35 C34 113(2) .
F7 C35 C34 126(2) .
F8 C35 C34 111.2(15) .
F9 C35 C30A 90(2) .
F7 C35 C30A 19(3) .
F8 C35 C30A 95(2) .
C34 C35 C30A 141(2) .
F9 C35 S7A 38(2) .
F7 C35 S7A 118(2) .
F8 C35 S7A 61.2(17) .
C34 C35 S7A 116.2(12) .
C30A C35 S7A 101.6(18) .
C28 S7 C31 99.9(17) .
C35 F7 F9 29.4(14) .
C35 F8 F9 31.3(11) .
C35 F9 F8 51(3) .
C35 F9 F7 41.5(19) .
F8 F9 F7 66(2) .
C29 C28 S7 107(3) .
C31 C30 C29 107(2) .
C28 C29 C30 122(3) .
C31 F7A F8A 34.3(15) .
C31 F9A F8A 34.3(18) .
C31 F8A F7A 46(4) .
C31 F8A F9A 52(3) .
F7A F8A F9A 81(3) .
C28A S7A C35 96.5(18) .
C28A C29A C30A 117(3) .
C29A C28A S7A 109(3) .
C29A C30A C35 115(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C26 O5 1.254(9) .
C26 C25 1.346(11) .
C26 C27 1.520(13) .
C7 C8 1.353(11) .
C7 C11 1.404(10) .
C7 C6 1.472(11) .
C16 O2 1.261(9) .
C16 C17 1.392(12) .
C16 C15 1.495(11) .
C11 N1 1.316(9) .
C23 C24 1.466(11) .
C23 C22 1.593(12) .
C23 S6 1.690(10) .
C34 O7 1.261(10) .
C34 C35 1.40(2) .
C34 C33 1.405(14) .
C20 C21 1.362(18) .
C20 S6 1.628(12) .
C6 C5 1.334(13) .
C6 S4 1.732(8) .
C33 C32 1.394(14) .
C22 C21 1.522(15) .
C27 F6 1.274(11) .
C27 F5 1.300(12) .
C27 F4 1.310(13) .
C32 O6 1.237(10) .
C32 C31 1.44(2) .
C4 C3 1.331(12) .
C4 S4 1.759(10) .
C4 S3 1.775(10) .
C25 C24 1.414(12) .
C14 C13 1.559(19) .
C14 C15 1.584(13) .
C10 N1 1.337(10) .
C10 C9 1.365(11) .
C12 C13 1.41(2) .
C12 S5 1.602(14) .
C9 C8 1.386(13) .
C19 F3 1.268(11) .
C19 F1 1.311(12) .
C19 F2 1.341(13) .
C19 C18 1.547(11) .
C15 S5 1.688(11) .
C17 C18 1.378(11) .
C3 S2 1.737(10) .
C3 S1 1.752(10) .
C5 S3 1.727(11) .
C2 C1 1.325(15) .
C2 S2 1.733(10) .
C1 S1 1.694(12) .
C18 O3 1.247(9) .
C24 O4 1.264(9) .
N1 O1 1.339(7) .
O1 Nd1 2.484(5) .
O1 Nd1 2.518(5) 3_655
O5 Nd1 2.408(5) .
O4 Nd1 2.388(5) .
O7 Nd1 2.430(5) .
O6 Nd1 2.391(5) .
O2 Nd1 2.396(5) .
O3 Nd1 2.443(5) .
Nd1 O1 2.518(5) 3_655
C31 F8A 0.95(5) .
C31 F7A 1.20(3) .
C31 F9A 1.32(3) .
C31 C30 1.44(3) .
C31 S7 1.81(2) .
C35 F9 0.92(4) .
C35 F7 1.24(3) .
C35 F8 1.36(4) .
C35 C30A 1.52(3) .
C35 S7A 1.85(2) .
S7 C28 1.71(3) .
F7 F9 1.76(5) .
F8 F9 1.75(4) .
C28 C29 1.18(5) .
C30 C29 1.63(4) .
F7A F8A 1.65(6) .
F9A F8A 1.68(5) .
S7A C28A 1.75(3) .
C29A C28A 1.36(5) .
C29A C30A 1.43(5) .
