#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/80/7008050.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_7008050
loop_
_publ_author_name
'Berthet, Jean-Claude'
'Nierlich, Martine'
'Miquel, Yannick'
'Madic, Charles'
'Ephritikhine, Michel'
_publ_section_title
;
 Selective complexation of uranium(III) over lanthanide(III) triflates
 by 2,2':6',2"-terpyridine. X-Ray crystal structures of
 [M(OTf)3(terpy)2] and [M(OTf)2(terpy)2(py)][OTf](M = Nd, Ce, U) and of
 polynuclear mu-oxo uranium(IV) complexes resulting from hydrolysis.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              369
_journal_page_last               379
_journal_paper_doi               10.1039/b416189k
_journal_year                    2005
_chemical_formula_sum            'C34 H23.5 F9 N6.5 Nd O9 S3'
_chemical_formula_weight         1078.51
_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                 94.03(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.080(3)
_cell_length_b                   19.188(4)
_cell_length_c                   15.061(3)
_cell_measurement_reflns_used    25346
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     4058.9(15)
_computing_cell_refinement       'DENZO(Otwinowski& Minor,1997)'
_computing_data_collection       'DENZO(Otwinowski& Minor,1997)'
_computing_data_reduction        'DENZO(Otwinowski& Minor,1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick,1997)'
_computing_publication_material  'SHELXTL (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device       'Nonius Kappa CCD diffractometer'
_diffrn_measurement_method       'φ scans with 2° steps'
_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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25346
_diffrn_reflns_theta_full        24.73
_diffrn_reflns_theta_max         24.73
_diffrn_reflns_theta_min         2.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.536
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'MULABS in PLATON (Spek, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.099
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         6578
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0795P)²+22.7324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1701
_reflns_number_gt                4727
_reflns_number_total             6578
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b416189k.txt
_cod_data_source_block           5.0.5MeCN
_cod_original_cell_volume        4058.9(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C34 H23.50 F9 N6.50 Nd O9 S3'
_cod_database_code               7008050
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
Nd Nd 0.48988(3) 0.75303(2) -0.26398(3) 0.03430(17) Uani 1 1 d . . .
S1 S 0.74419(15) 0.68519(11) -0.24644(13) 0.0388(5) Uani 1 1 d . . .
S2 S 0.23218(19) 0.69912(18) -0.2740(2) 0.0756(9) Uani 1 1 d . . .
S3A S 0.4491(2) 0.55980(15) -0.2138(2) 0.0539(12) Uani 0.809(9) 1 d P . .
S3B S 0.4998(13) 0.5494(9) -0.2718(13) 0.079(6) Uani 0.191(9) 1 d PU . .
F1 F 0.8225(5) 0.7567(3) -0.1127(4) 0.0794(19) Uani 1 1 d . . .
F2 F 0.8223(5) 0.8085(3) -0.2386(4) 0.0746(17) Uani 1 1 d . . .
F3 F 0.9189(5) 0.7260(4) -0.2100(5) 0.094(2) Uani 1 1 d U . .
F4 F 0.0846(9) 0.6531(6) -0.3669(8) 0.168(4) Uani 1 1 d U . .
F5 F 0.2181(6) 0.6028(5) -0.3960(6) 0.114(3) Uani 1 1 d U . .
F6 F 0.1935(9) 0.7107(7) -0.4409(8) 0.166(4) Uani 1 1 d U . .
F7 F 0.6123(5) 0.5259(4) -0.1339(5) 0.0853(19) Uani 1 1 d U . .
F8A F 0.6001(7) 0.5096(5) -0.2741(8) 0.094(3) Uani 0.809(9) 1 d PU . .
F8B F 0.451(3) 0.521(2) -0.134(3) 0.092(14) Uani 0.191(9) 1 d PU . .
F9 F 0.5292(7) 0.4396(5) -0.1910(7) 0.137(3) Uani 1 1 d U . .
O1 O 0.6554(4) 0.7183(3) -0.2278(4) 0.0440(14) Uani 1 1 d . . .
O2 O 0.7643(5) 0.6229(3) -0.1971(4) 0.0547(16) Uani 1 1 d . . .
O3 O 0.7600(5) 0.6822(4) -0.3390(4) 0.0630(18) Uani 1 1 d . . .
O4 O 0.3287(4) 0.7095(3) -0.2914(4) 0.0542(16) Uani 1 1 d . . .
O5 O 0.2191(8) 0.6354(6) -0.2155(7) 0.114(3) Uani 1 1 d U . .
O6 O 0.1807(6) 0.7588(5) -0.2509(7) 0.101(3) Uani 1 1 d . . .
O7 O 0.4909(4) 0.6264(3) -0.2372(4) 0.0500(15) Uani 1 1 d . . .
O8A O 0.4114(8) 0.5561(6) -0.1260(6) 0.075(3) Uani 0.809(9) 1 d P . .
O8B O 0.597(2) 0.5317(18) -0.320(2) 0.046(8) Uani 0.191(9) 1 d PU . .
O9 O 0.3969(5) 0.5275(4) -0.2891(5) 0.076(2) Uani 1 1 d . . .
N1 N 0.5880(5) 0.8650(3) -0.2124(4) 0.0406(16) Uani 1 1 d . . .
N2 N 0.5972(5) 0.8111(3) -0.3804(4) 0.0409(16) Uani 1 1 d . . .
N3 N 0.4944(5) 0.6953(4) -0.4212(5) 0.0471(18) Uani 1 1 d . . .
N4 N 0.4974(5) 0.7324(3) -0.0926(4) 0.0398(16) Uani 1 1 d . . .
N5 N 0.3805(5) 0.8309(3) -0.1698(4) 0.0381(15) Uani 1 1 d . . .
N6 N 0.3883(5) 0.8496(4) -0.3480(4) 0.0421(16) Uani 1 1 d . . .
C1 C 0.5856(7) 0.8904(4) -0.1298(6) 0.049(2) Uani 1 1 d . . .
H1A H 0.5545 0.8645 -0.0884 0.059 Uiso 1 1 calc R . .
C2 C 0.6265(8) 0.9525(6) -0.1030(7) 0.069(3) Uani 1 1 d U . .
H2B H 0.6233 0.9679 -0.0447 0.082 Uiso 1 1 calc R . .
C3 C 0.6721(9) 0.9918(7) -0.1632(9) 0.087(4) Uani 1 1 d U . .
H3B H 0.6984 1.0348 -0.1473 0.104 Uiso 1 1 calc R . .
C4 C 0.6781(8) 0.9654(6) -0.2492(7) 0.071(3) Uani 1 1 d U . .
H4A H 0.7106 0.9900 -0.2908 0.085 Uiso 1 1 calc R . .
C5 C 0.6347(7) 0.9019(4) -0.2718(6) 0.048(2) Uani 1 1 d . . .
C6 C 0.6454(7) 0.8706(4) -0.3593(5) 0.044(2) Uani 1 1 d . . .
C7 C 0.7087(8) 0.8988(5) -0.4171(7) 0.065(3) Uani 1 1 d . . .
H7A H 0.7430 0.9389 -0.4012 0.079 Uiso 1 1 calc R . .
C8 C 0.7201(9) 0.8673(6) -0.4969(7) 0.070(3) Uani 1 1 d . . .
H8A H 0.7610 0.8863 -0.5364 0.085 Uiso 1 1 calc R . .
C9 C 0.6706(8) 0.8073(5) -0.5184(6) 0.060(3) Uani 1 1 d . . .
H9A H 0.6784 0.7850 -0.5722 0.072 Uiso 1 1 calc R . .
C10 C 0.6096(6) 0.7804(4) -0.4599(5) 0.0408(19) Uani 1 1 d . . .
C11 C 0.5568(6) 0.7155(5) -0.4810(5) 0.042(2) Uani 1 1 d . . .
C12 C 0.5672(7) 0.6772(5) -0.5578(6) 0.055(2) Uani 1 1 d . . .
H12A H 0.6108 0.6916 -0.5976 0.066 Uiso 1 1 calc R . .
C13 C 0.5144(8) 0.6189(5) -0.5754(6) 0.062(3) Uani 1 1 d . . .
H13A H 0.5209 0.5936 -0.6273 0.075 Uiso 1 1 calc R . .
C14 C 0.4515(8) 0.5980(5) -0.5156(7) 0.062(3) Uani 1 1 d . . .
H14A H 0.4153 0.5579 -0.5259 0.074 Uiso 1 1 calc R . .
C15 C 0.4421(8) 0.6375(5) -0.4393(6) 0.057(3) Uani 1 1 d . . .
H15A H 0.3983 0.6236 -0.3994 0.068 Uiso 1 1 calc R . .
C16 C 0.5525(7) 0.6825(5) -0.0554(6) 0.053(2) Uani 1 1 d . . .
H16A H 0.5964 0.6615 -0.0902 0.064 Uiso 1 1 calc R . .
C17 C 0.5493(8) 0.6601(6) 0.0302(7) 0.066(3) Uani 1 1 d . . .
H17A H 0.5898 0.6252 0.0530 0.080 Uiso 1 1 calc R . .
C18 C 0.4836(8) 0.6908(6) 0.0822(7) 0.069(3) Uani 1 1 d U . .
H18A H 0.4803 0.6778 0.1414 0.082 Uiso 1 1 calc R . .
C19 C 0.4238(8) 0.7406(5) 0.0451(7) 0.067(3) Uani 1 1 d . . .
H19A H 0.3772 0.7602 0.0781 0.080 Uiso 1 1 calc R . .
C20 C 0.4329(6) 0.7618(4) -0.0413(6) 0.044(2) Uani 1 1 d . . .
C21 C 0.3761(6) 0.8199(4) -0.0814(5) 0.0409(19) Uani 1 1 d . . .
C22 C 0.3227(7) 0.8622(5) -0.0298(6) 0.052(2) Uani 1 1 d . . .
H22A H 0.3194 0.8530 0.0305 0.063 Uiso 1 1 calc R . .
C23 C 0.2747(7) 0.9178(5) -0.0682(6) 0.058(3) Uani 1 1 d . . .
H23A H 0.2395 0.9470 -0.0338 0.069 Uiso 1 1 calc R . .
C24 C 0.2786(7) 0.9305(5) -0.1572(6) 0.052(2) Uani 1 1 d . . .
H24A H 0.2471 0.9683 -0.1842 0.063 Uiso 1 1 calc R . .
C25 C 0.3315(6) 0.8845(4) -0.2063(5) 0.0409(19) Uani 1 1 d . . .
C26 C 0.3312(6) 0.8925(4) -0.3049(5) 0.0384(18) Uani 1 1 d . . .
C27 C 0.2707(6) 0.9406(5) -0.3500(6) 0.048(2) Uani 1 1 d . . .
H27A H 0.2339 0.9709 -0.3186 0.058 Uiso 1 1 calc R . .
C28 C 0.2665(6) 0.9424(5) -0.4414(6) 0.054(2) Uani 1 1 d . . .
H28A H 0.2267 0.9741 -0.4723 0.064 Uiso 1 1 calc R . .
C29 C 0.3207(6) 0.8977(5) -0.4870(6) 0.048(2) Uani 1 1 d . . .
H29A H 0.3168 0.8970 -0.5488 0.058 Uiso 1 1 calc R . .
C30 C 0.3817(7) 0.8532(5) -0.4380(5) 0.048(2) Uani 1 1 d . . .
H30A H 0.4205 0.8240 -0.4689 0.057 Uiso 1 1 calc R . .
C31 C 0.8312(6) 0.7478(5) -0.1983(7) 0.057(2) Uani 1 1 d . . .
C32 C 0.1809(13) 0.6669(10) -0.3824(12) 0.118(5) Uani 1 1 d U . .
C33 C 0.5501(11) 0.5091(8) -0.2011(10) 0.093(4) Uani 1 1 d U . .
N7 N 0.9760(17) 0.4335(13) 0.1953(14) 0.105(6) Uani 0.50 1 d PDU . .
C34 C 0.987(2) 0.4643(15) 0.1175(15) 0.110(7) Uani 0.50 1 d PDU . .
C35 C 1.0105(18) 0.5044(12) 0.0347(12) 0.077(7) Uani 0.50 1 d PDU . .
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Nd O1 143.9(2) . . ?
O4 Nd O7 71.5(2) . . ?
O1 Nd O7 72.6(2) . . ?
O4 Nd N4 95.1(2) . . ?
O1 Nd N4 76.5(2) . . ?
O7 Nd N4 71.9(2) . . ?
O4 Nd N6 71.8(2) . . ?
O1 Nd N6 141.4(2) . . ?
O7 Nd N6 140.9(2) . . ?
N4 Nd N6 124.8(2) . . ?
O4 Nd N3 77.4(2) . . ?
O1 Nd N3 90.2(2) . . ?
O7 Nd N3 74.3(2) . . ?
N4 Nd N3 146.0(2) . . ?
N6 Nd N3 84.8(2) . . ?
O4 Nd N5 73.2(2) . . ?
O1 Nd N5 128.2(2) . . ?
O7 Nd N5 118.0(2) . . ?
N4 Nd N5 62.4(2) . . ?
N6 Nd N5 62.4(2) . . ?
N3 Nd N5 141.3(2) . . ?
O4 Nd N2 127.2(2) . . ?
O1 Nd N2 71.5(2) . . ?
O7 Nd N2 121.9(2) . . ?
N4 Nd N2 137.4(2) . . ?
N6 Nd N2 72.5(2) . . ?
N3 Nd N2 61.8(2) . . ?
N5 Nd N2 120.2(2) . . ?
O4 Nd N1 142.5(2) . . ?
O1 Nd N1 71.7(2) . . ?
O7 Nd N1 139.2(2) . . ?
N4 Nd N1 81.3(2) . . ?
N6 Nd N1 79.8(2) . . ?
N3 Nd N1 124.4(2) . . ?
N5 Nd N1 72.1(2) . . ?
N2 Nd N1 62.6(2) . . ?
O2 S1 O3 115.8(4) . . ?
O2 S1 O1 114.2(4) . . ?
O3 S1 O1 113.8(4) . . ?
O2 S1 C31 104.0(4) . . ?
O3 S1 C31 105.5(4) . . ?
O1 S1 C31 101.4(4) . . ?
O6 S2 O4 116.6(5) . . ?
O6 S2 O5 115.1(6) . . ?
O4 S2 O5 112.0(5) . . ?
O6 S2 C32 108.3(7) . . ?
O4 S2 C32 101.8(6) . . ?
O5 S2 C32 100.8(7) . . ?
O9 S3A O8A 119.5(5) . . ?
O9 S3A O7 112.2(4) . . ?
O8A S3A O7 116.1(5) . . ?
O9 S3A C33 102.4(6) . . ?
O8A S3A C33 102.8(7) . . ?
O7 S3A C33 100.2(6) . . ?
C33 S3B O9 112.9(14) . . ?
C33 S3B O7 107.5(13) . . ?
O9 S3B O7 102.7(11) . . ?
C33 S3B O8B 80.3(17) . . ?
O9 S3B O8B 133.8(17) . . ?
O7 S3B O8B 115.4(16) . . ?
C1 N1 C5 118.2(7) . . ?
C1 N1 Nd 121.5(5) . . ?
C5 N1 Nd 120.0(5) . . ?
C6 N2 C10 118.6(7) . . ?
C6 N2 Nd 120.1(5) . . ?
C10 N2 Nd 121.2(5) . . ?
C15 N3 C11 118.0(7) . . ?
C15 N3 Nd 118.9(5) . . ?
C11 N3 Nd 122.4(5) . . ?
C16 N4 C20 116.9(7) . . ?
C16 N4 Nd 120.6(5) . . ?
C20 N4 Nd 121.3(5) . . ?
C25 N5 C21 117.9(7) . . ?
C25 N5 Nd 121.3(5) . . ?
C21 N5 Nd 120.7(5) . . ?
C26 N6 C30 116.8(7) . . ?
C26 N6 Nd 121.6(5) . . ?
C30 N6 Nd 121.2(5) . . ?
N1 C1 C2 123.5(8) . . ?
C3 C2 C1 119.2(11) . . ?
C2 C3 C4 118.4(12) . . ?
C5 C4 C3 119.3(11) . . ?
N1 C5 C4 121.4(9) . . ?
N1 C5 C6 117.9(7) . . ?
C4 C5 C6 120.5(8) . . ?
N2 C6 C7 120.8(8) . . ?
N2 C6 C5 118.3(7) . . ?
C7 C6 C5 120.8(8) . . ?
C8 C7 C6 119.7(9) . . ?
C7 C8 C9 119.3(9) . . ?
C8 C9 C10 119.7(9) . . ?
N2 C10 C9 121.9(8) . . ?
N2 C10 C11 117.5(7) . . ?
C9 C10 C11 120.6(8) . . ?
N3 C11 C12 120.9(8) . . ?
N3 C11 C10 116.0(7) . . ?
C12 C11 C10 123.1(8) . . ?
C13 C12 C11 120.7(9) . . ?
C12 C13 C14 118.9(9) . . ?
C13 C14 C15 119.3(9) . . ?
N3 C15 C14 122.2(9) . . ?
N4 C16 C17 124.6(8) . . ?
C16 C17 C18 117.9(9) . . ?
C19 C18 C17 118.9(10) . . ?
C18 C19 C20 119.7(9) . . ?
N4 C20 C19 121.8(8) . . ?
N4 C20 C21 116.5(7) . . ?
C19 C20 C21 121.6(8) . . ?
N5 C21 C22 121.7(8) . . ?
N5 C21 C20 117.3(7) . . ?
C22 C21 C20 120.9(7) . . ?
C23 C22 C21 119.4(8) . . ?
C24 C23 C22 120.0(8) . . ?
C23 C24 C25 117.8(8) . . ?
N5 C25 C24 123.1(8) . . ?
N5 C25 C26 117.1(7) . . ?
C24 C25 C26 119.7(8) . . ?
N6 C26 C27 122.1(7) . . ?
N6 C26 C25 117.1(7) . . ?
C27 C26 C25 120.7(7) . . ?
C28 C27 C26 118.9(8) . . ?
C29 C28 C27 120.2(8) . . ?
C28 C29 C30 117.9(8) . . ?
N6 C30 C29 124.1(8) . . ?
F2 C31 F1 109.0(8) . . ?
F2 C31 F3 106.1(9) . . ?
F1 C31 F3 108.8(9) . . ?
F2 C31 S1 111.1(7) . . ?
F1 C31 S1 111.5(7) . . ?
F3 C31 S1 110.1(7) . . ?
F6 C32 F5 115.5(16) . . ?
F6 C32 F4 115.5(17) . . ?
F5 C32 F4 103.9(14) . . ?
F6 C32 S2 109.6(14) . . ?
F5 C32 S2 107.8(12) . . ?
F4 C32 S2 103.7(12) . . ?
F7 C33 F8A 105.4(12) . . ?
F7 C33 F9 106.5(12) . . ?
F8A C33 F9 103.0(12) . . ?
F7 C33 S3B 133.4(14) . . ?
F9 C33 S3B 119.9(14) . . ?
F7 C33 S3A 116.2(10) . . ?
F8A C33 S3A 112.4(11) . . ?
F9 C33 S3A 112.2(10) . . ?
F7 C33 F8B 92.1(17) . . ?
F9 C33 F8B 83.3(17) . . ?
S3B C33 F8B 89.2(19) . . ?
N7 C34 C35 173(3) . . ?
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
Nd O4 2.427(6) . ?
Nd O1 2.449(6) . ?
Nd O7 2.463(5) . ?
Nd N4 2.605(7) . ?
Nd N6 2.614(7) . ?
Nd N3 2.619(7) . ?
Nd N5 2.631(6) . ?
Nd N2 2.640(6) . ?
Nd N1 2.642(7) . ?
S1 O2 1.425(6) . ?
S1 O3 1.429(6) . ?
S1 O1 1.447(6) . ?
S1 C31 1.829(10) . ?
S2 O6 1.411(9) . ?
S2 O4 1.416(6) . ?
S2 O5 1.526(11) . ?
S2 C32 1.845(18) . ?
S3A O9 1.446(8) . ?
S3A O8A 1.460(9) . ?
S3A O7 1.461(6) . ?
S3A C33 1.722(15) . ?
S3B C33 1.46(2) . ?
S3B O9 1.513(19) . ?
S3B O7 1.575(19) . ?
S3B O8B 1.63(4) . ?
F1 C31 1.315(12) . ?
F2 C31 1.313(11) . ?
F3 C31 1.328(11) . ?
F4 C32 1.416(19) . ?
F5 C32 1.359(18) . ?
F6 C32 1.239(18) . ?
F7 C33 1.331(15) . ?
F8A C33 1.347(16) . ?
F8B C33 1.80(5) . ?
F9 C33 1.377(16) . ?
N1 C1 1.338(10) . ?
N1 C5 1.348(10) . ?
N2 C6 1.354(10) . ?
N2 C10 1.357(10) . ?
N3 C15 1.347(11) . ?
N3 C11 1.359(10) . ?
N4 C16 1.332(11) . ?
N4 C20 1.356(11) . ?
N5 C25 1.335(10) . ?
N5 C21 1.353(10) . ?
N6 C26 1.349(10) . ?
N6 C30 1.354(10) . ?
C1 C2 1.373(13) . ?
C2 C3 1.372(15) . ?
C3 C4 1.398(16) . ?
C4 C5 1.395(14) . ?
C5 C6 1.465(12) . ?
C6 C7 1.398(12) . ?
C7 C8 1.366(14) . ?
C8 C9 1.372(14) . ?
C9 C10 1.373(12) . ?
C10 C11 1.474(12) . ?
C11 C12 1.386(12) . ?
C12 C13 1.360(13) . ?
C13 C14 1.366(13) . ?
C14 C15 1.391(12) . ?
C16 C17 1.363(12) . ?
C17 C18 1.384(14) . ?
C18 C19 1.367(14) . ?
C19 C20 1.379(13) . ?
C20 C21 1.476(12) . ?
C21 C22 1.383(12) . ?
C22 C23 1.370(13) . ?
C23 C24 1.366(13) . ?
C24 C25 1.400(12) . ?
C25 C26 1.492(11) . ?
C26 C27 1.399(12) . ?
C27 C28 1.375(12) . ?
C28 C29 1.364(13) . ?
C29 C30 1.385(12) . ?
N7 C34 1.332(10) . ?
C34 C35 1.5197(11) . ?
