#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:18:54 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179784 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/80/7008045.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_7008045
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            'C81 H59 F18 N15 Nd2 O18 S6'
_chemical_formula_weight         2353.27
_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                98.51(3)
_cell_angle_beta                 100.52(3)
_cell_angle_gamma                93.23(3)
_cell_formula_units_Z            2
_cell_length_a                   14.441(3)
_cell_length_b                   15.030(3)
_cell_length_c                   21.304(4)
_cell_measurement_reflns_used    27546
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     4479.7(17)
_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 0.917
_diffrn_measured_fraction_theta_max 0.917
_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  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27546
_diffrn_reflns_theta_full        24.69
_diffrn_reflns_theta_max         24.69
_diffrn_reflns_theta_min         2.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.400
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'MULABS in PLATON (Spek, 1998)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1267
_refine_ls_number_reflns         13981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0447P)²+27.6408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1364
_reflns_number_gt                10651
_reflns_number_total             13981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b416189k.txt
_cod_data_source_block           2.0.5py
_cod_original_cell_volume        4479.5(16)
_cod_database_code               7008045
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
NdA Nd 0.23974(3) 0.24543(3) 0.474987(17) 0.01913(11) Uani 1 1 d . . .
S1A S 0.28419(13) 0.49871(13) 0.51505(9) 0.0265(4) Uani 1 1 d . . .
S2A S 0.24078(13) 0.04573(13) 0.56672(9) 0.0243(4) Uani 1 1 d . . .
S3A S -0.18104(19) 0.2979(3) 0.23090(14) 0.0946(14) Uani 1 1 d . . .
F1A F 0.3955(3) 0.5194(3) 0.6293(2) 0.0417(12) Uani 1 1 d . . .
F2A F 0.3797(4) 0.6415(3) 0.5879(2) 0.0447(12) Uani 1 1 d . . .
F3A F 0.4663(3) 0.5427(3) 0.5523(2) 0.0423(12) Uani 1 1 d . . .
F4A F 0.1894(4) -0.1244(3) 0.5622(2) 0.0515(14) Uani 1 1 d . . .
F5A F 0.0790(3) -0.0494(4) 0.5186(3) 0.0530(14) Uani 1 1 d . . .
F6A F 0.1924(4) -0.0866(3) 0.4694(2) 0.0446(12) Uani 1 1 d . . .
F7A F -0.2446(10) 0.1736(9) 0.2737(7) 0.081(4) Uani 0.50 1 d P . .
F8A F -0.1760(4) 0.2788(4) 0.3514(3) 0.0697(18) Uani 1 1 d . . .
F9A F -0.2291(10) 0.3910(8) 0.3144(6) 0.069(4) Uani 0.50 1 d P . .
F10A F -0.3168(5) 0.2762(6) 0.2952(3) 0.091(3) Uani 1 1 d . . .
O1A O 0.3062(4) 0.4043(3) 0.5060(2) 0.0259(11) Uani 1 1 d . . .
O2A O 0.2837(4) 0.5413(4) 0.4597(3) 0.0408(15) Uani 1 1 d . . .
O3A O 0.2062(4) 0.5126(4) 0.5481(3) 0.0364(13) Uani 1 1 d . . .
O4A O 0.2098(4) 0.1094(3) 0.5223(2) 0.0258(11) Uani 1 1 d . . .
O5A O 0.2113(4) 0.0653(4) 0.6279(2) 0.0320(12) Uani 1 1 d . . .
O6A O 0.3367(4) 0.0255(4) 0.5678(3) 0.0389(14) Uani 1 1 d . . .
O7A O -0.182(2) 0.1788(11) 0.2204(8) 0.156(13) Uani 0.50 1 d P . .
O8A O -0.0902(5) 0.3023(9) 0.2422(4) 0.115(4) Uani 1 1 d . . .
O9A O -0.1854(14) 0.4124(8) 0.2599(8) 0.081(6) Uani 0.50 1 d P . .
O10A O -0.2470(4) 0.2952(5) 0.1777(3) 0.0540(18) Uani 1 1 d . . .
N2A N 0.1252(4) 0.3499(4) 0.4172(3) 0.0208(13) Uani 1 1 d . . .
N3A N 0.0806(4) 0.2687(4) 0.5153(3) 0.0240(13) Uani 1 1 d . . .
N4A N 0.4227(4) 0.2376(4) 0.5039(3) 0.0257(14) Uani 1 1 d . . .
N5A N 0.3101(4) 0.1056(4) 0.4178(3) 0.0231(13) Uani 1 1 d . . .
N6A N 0.1239(4) 0.1330(4) 0.3865(3) 0.0240(13) Uani 1 1 d . . .
N1A N 0.2817(4) 0.2981(4) 0.3708(3) 0.0265(14) Uani 1 1 d . . .
N7A N 0.2852(4) 0.2900(4) 0.6058(3) 0.0243(14) Uani 1 1 d . . .
C1A C 0.3604(6) 0.2747(6) 0.3493(4) 0.0328(19) Uani 1 1 d . . .
H1AA H 0.3907 0.2273 0.3649 0.039 Uiso 1 1 calc R . .
C2A C 0.3985(6) 0.3164(6) 0.3057(4) 0.040(2) Uani 1 1 d . . .
H2AB H 0.4526 0.2974 0.2918 0.048 Uiso 1 1 calc R . .
C3A C 0.3541(7) 0.3875(7) 0.2832(4) 0.047(2) Uani 1 1 d . . .
H3AB H 0.3790 0.4181 0.2543 0.057 Uiso 1 1 calc R . .
C4A C 0.2734(6) 0.4132(6) 0.3033(4) 0.040(2) Uani 1 1 d . . .
H4AA H 0.2425 0.4606 0.2880 0.048 Uiso 1 1 calc R . .
C5A C 0.2386(6) 0.3667(5) 0.3470(3) 0.0281(17) Uani 1 1 d . . .
C6A C 0.1489(5) 0.3909(5) 0.3695(3) 0.0246(16) Uani 1 1 d . . .
C7A C 0.0950(5) 0.4538(5) 0.3412(4) 0.0298(18) Uani 1 1 d . . .
H7AB H 0.1136 0.4813 0.3087 0.036 Uiso 1 1 calc R . .
C8A C 0.0133(6) 0.4737(5) 0.3630(4) 0.0320(18) Uani 1 1 d . . .
H8AB H -0.0248 0.5146 0.3446 0.038 Uiso 1 1 calc R . .
C9A C -0.0122(6) 0.4334(5) 0.4120(4) 0.0319(18) Uani 1 1 d . . .
H9AA H -0.0672 0.4470 0.4270 0.038 Uiso 1 1 calc R . .
C10A C 0.0455(5) 0.3721(5) 0.4391(3) 0.0215(15) Uani 1 1 d . . .
C11A C 0.0203(5) 0.3271(5) 0.4919(3) 0.0219(15) Uani 1 1 d . . .
C12A C -0.0621(5) 0.3437(5) 0.5150(4) 0.0287(17) Uani 1 1 d . . .
H12A H -0.1030 0.3829 0.4971 0.034 Uiso 1 1 calc R . .
C13A C -0.0825(5) 0.3012(5) 0.5650(4) 0.0317(18) Uani 1 1 d . . .
H13A H -0.1367 0.3126 0.5816 0.038 Uiso 1 1 calc R . .
C14A C -0.0221(5) 0.2422(5) 0.5895(4) 0.0291(18) Uani 1 1 d . . .
H14A H -0.0342 0.2135 0.6233 0.035 Uiso 1 1 calc R . .
C15A C 0.0576(5) 0.2259(5) 0.5630(3) 0.0221(16) Uani 1 1 d . . .
H15A H 0.0970 0.1839 0.5786 0.026 Uiso 1 1 calc R . .
C16A C 0.4782(5) 0.3056(5) 0.5443(4) 0.0311(18) Uani 1 1 d . . .
H16A H 0.4493 0.3547 0.5616 0.037 Uiso 1 1 calc R . .
C17A C 0.5750(6) 0.3066(6) 0.5614(4) 0.0341(19) Uani 1 1 d . . .
H17A H 0.6104 0.3537 0.5908 0.041 Uiso 1 1 calc R . .
C18A C 0.6174(6) 0.2360(6) 0.5336(4) 0.038(2) Uani 1 1 d . . .
H18A H 0.6828 0.2356 0.5428 0.046 Uiso 1 1 calc R . .
C19A C 0.5626(6) 0.1649(6) 0.4917(4) 0.0346(19) Uani 1 1 d . . .
H19A H 0.5910 0.1164 0.4729 0.042 Uiso 1 1 calc R . .
C20A C 0.4650(5) 0.1670(5) 0.4783(4) 0.0260(17) Uani 1 1 d . . .
C21A C 0.4023(5) 0.0921(5) 0.4355(3) 0.0249(16) Uani 1 1 d . . .
C22A C 0.4390(6) 0.0117(5) 0.4144(4) 0.0314(18) Uani 1 1 d . . .
H22A H 0.5026 0.0040 0.4277 0.038 Uiso 1 1 calc R . .
C23A C 0.3799(6) -0.0564(6) 0.3736(4) 0.0351(19) Uani 1 1 d . . .
H23A H 0.4030 -0.1106 0.3589 0.042 Uiso 1 1 calc R . .
C24A C 0.2866(6) -0.0428(6) 0.3551(4) 0.0347(19) Uani 1 1 d . . .
H24A H 0.2458 -0.0878 0.3272 0.042 Uiso 1 1 calc R . .
C25A C 0.2527(5) 0.0375(5) 0.3778(3) 0.0211(15) Uani 1 1 d . . .
C26A C 0.1510(6) 0.0532(5) 0.3603(3) 0.0268(17) Uani 1 1 d . . .
C27A C 0.0859(6) -0.0118(5) 0.3186(4) 0.037(2) Uani 1 1 d . . .
H27A H 0.1056 -0.0667 0.3019 0.044 Uiso 1 1 calc R . .
C28A C -0.0064(6) 0.0053(6) 0.3024(4) 0.044(2) Uani 1 1 d . . .
H28A H -0.0492 -0.0373 0.2739 0.052 Uiso 1 1 calc R . .
C29A C -0.0363(5) 0.0852(5) 0.3281(4) 0.0307(18) Uani 1 1 d . . .
H29A H -0.0991 0.0977 0.3183 0.037 Uiso 1 1 calc R . .
C30A C 0.0308(5) 0.1459(5) 0.3689(4) 0.0285(17) Uani 1 1 d . . .
H30A H 0.0109 0.2005 0.3860 0.034 Uiso 1 1 calc R . .
C31A C 0.2437(6) 0.3554(5) 0.6361(4) 0.0305(18) Uani 1 1 d . . .
H31A H 0.1994 0.3849 0.6111 0.037 Uiso 1 1 calc R . .
C32A C 0.2624(6) 0.3829(5) 0.7029(4) 0.0334(19) Uani 1 1 d . . .
H32A H 0.2306 0.4285 0.7219 0.040 Uiso 1 1 calc R . .
C33A C 0.3280(7) 0.3414(5) 0.7397(4) 0.039(2) Uani 1 1 d . . .
H33A H 0.3420 0.3581 0.7844 0.047 Uiso 1 1 calc R . .
C34A C 0.3734(6) 0.2747(6) 0.7101(4) 0.037(2) Uani 1 1 d . . .
H34A H 0.4191 0.2459 0.7344 0.045 Uiso 1 1 calc R . .
C35A C 0.3507(6) 0.2505(5) 0.6435(4) 0.0332(19) Uani 1 1 d . . .
H35A H 0.3819 0.2049 0.6240 0.040 Uiso 1 1 calc R . .
C36A C 0.3874(6) 0.5543(6) 0.5743(4) 0.0339(19) Uani 1 1 d . . .
C37A C 0.1710(6) -0.0584(5) 0.5274(4) 0.0315(18) Uani 1 1 d . . .
C38A C -0.2284(7) 0.2847(12) 0.2966(5) 0.088(5) Uani 1 1 d . . .
NdB Nd 0.25280(3) 0.25364(3) 0.013976(17) 0.01958(11) Uani 1 1 d . . .
S1B S -0.01323(13) 0.22433(13) -0.01638(9) 0.0285(4) Uani 1 1 d . . .
S2B S 0.46713(13) 0.25849(13) -0.07081(9) 0.0247(4) Uani 1 1 d . . .
S3B S 0.17865(16) 0.69582(16) 0.27853(10) 0.0402(5) Uani 1 1 d . . .
F1B F -0.1700(3) 0.1370(4) -0.0848(3) 0.0580(15) Uani 1 1 d . . .
F2B F -0.0497(4) 0.1201(3) -0.1297(2) 0.0475(13) Uani 1 1 d . . .
F3B F -0.0641(4) 0.0514(3) -0.0504(2) 0.0518(14) Uani 1 1 d . . .
F4B F 0.6397(4) 0.3287(5) -0.0556(3) 0.073(2) Uani 1 1 d . . .
F5B F 0.5999(3) 0.3017(4) 0.0329(2) 0.0550(15) Uani 1 1 d . . .
F6B F 0.5504(5) 0.4136(4) -0.0113(3) 0.075(2) Uani 1 1 d . . .
F7B F 0.2850(8) 0.6093(7) 0.2114(6) 0.155(5) Uani 1 1 d . . .
F8B F 0.3247(6) 0.7499(6) 0.2354(4) 0.108(3) Uani 1 1 d . . .
F9B F 0.2046(7) 0.6918(7) 0.1610(3) 0.129(4) Uani 1 1 d . . .
O1B O 0.0844(3) 0.2005(3) -0.0133(2) 0.0283(12) Uani 1 1 d . . .
O2B O -0.0484(4) 0.2219(4) 0.0421(3) 0.0431(15) Uani 1 1 d . . .
O3B O -0.0321(4) 0.3002(4) -0.0487(3) 0.0413(14) Uani 1 1 d . . .
O4B O 0.3947(3) 0.2775(4) -0.0323(2) 0.0296(12) Uani 1 1 d . . .
O5B O 0.4500(4) 0.2918(4) -0.1311(2) 0.0353(13) Uani 1 1 d . . .
O6B O 0.4946(5) 0.1688(4) -0.0723(3) 0.0488(16) Uani 1 1 d . . .
O7B O 0.1415(6) 0.7805(5) 0.2763(6) 0.118(4) Uani 1 1 d . . .
O8B O 0.2402(6) 0.6949(11) 0.3364(4) 0.158(6) Uani 1 1 d . . .
O9B O 0.1075(6) 0.6228(5) 0.2570(3) 0.065(2) Uani 1 1 d . . .
N1B N 0.2008(4) 0.2111(4) 0.1180(3) 0.0259(14) Uani 1 1 d . . .
N2B N 0.1590(4) 0.3702(4) 0.0757(3) 0.0221(13) Uani 1 1 d . . .
N3B N 0.2351(4) 0.4091(4) -0.0266(3) 0.0244(14) Uani 1 1 d . . .
N4B N 0.2472(4) 0.0788(4) -0.0205(3) 0.0279(14) Uani 1 1 d . . .
N5B N 0.3910(4) 0.1703(4) 0.0701(3) 0.0230(13) Uani 1 1 d . . .
N6B N 0.3811(4) 0.3542(4) 0.1011(3) 0.0242(14) Uani 1 1 d . . .
N7B N 0.1983(4) 0.2216(4) -0.1153(3) 0.0271(14) Uani 1 1 d . . .
C1B C 0.2161(6) 0.1304(6) 0.1377(4) 0.0348(19) Uani 1 1 d . . .
H1BA H 0.2577 0.0956 0.1185 0.042 Uiso 1 1 calc R . .
C2B C 0.1764(6) 0.0960(6) 0.1827(4) 0.040(2) Uani 1 1 d . . .
H2BB H 0.1896 0.0397 0.1935 0.048 Uiso 1 1 calc R . .
C3B C 0.1152(7) 0.1479(7) 0.2118(4) 0.047(2) Uani 1 1 d . . .
H3BB H 0.0861 0.1271 0.2430 0.056 Uiso 1 1 calc R . .
C4B C 0.0977(6) 0.2301(6) 0.1942(4) 0.037(2) Uani 1 1 d . . .
H4BA H 0.0563 0.2653 0.2133 0.045 Uiso 1 1 calc R . .
C5B C 0.1418(5) 0.2612(5) 0.1480(3) 0.0256(16) Uani 1 1 d . . .
C6B C 0.1217(5) 0.3484(5) 0.1257(3) 0.0241(16) Uani 1 1 d . . .
C7B C 0.0656(6) 0.4055(6) 0.1561(4) 0.0343(19) Uani 1 1 d . . .
H7BB H 0.0410 0.3893 0.1906 0.041 Uiso 1 1 calc R . .
C8B C 0.0462(6) 0.4862(6) 0.1352(4) 0.037(2) Uani 1 1 d . . .
H8BB H 0.0088 0.5250 0.1555 0.045 Uiso 1 1 calc R . .
C9B C 0.0829(5) 0.5081(5) 0.0839(4) 0.0319(18) Uani 1 1 d . . .
H9BB H 0.0706 0.5620 0.0688 0.038 Uiso 1 1 calc R . .
C10B C 0.1388(5) 0.4485(5) 0.0546(3) 0.0272(17) Uani 1 1 d . . .
C11B C 0.1794(5) 0.4694(5) -0.0011(4) 0.0265(17) Uani 1 1 d . . .
C12B C 0.1616(6) 0.5490(5) -0.0268(4) 0.0335(19) Uani 1 1 d . . .
H12B H 0.1240 0.5899 -0.0088 0.040 Uiso 1 1 calc R . .
C13B C 0.2001(6) 0.5660(5) -0.0789(4) 0.038(2) Uani 1 1 d . . .
H13B H 0.1875 0.6178 -0.0969 0.046 Uiso 1 1 calc R . .
C14B C 0.2572(6) 0.5058(5) -0.1040(4) 0.0310(18) Uani 1 1 d . . .
H14B H 0.2845 0.5163 -0.1388 0.037 Uiso 1 1 calc R . .
C15B C 0.2731(5) 0.4298(5) -0.0765(3) 0.0269(17) Uani 1 1 d . . .
H15B H 0.3125 0.3898 -0.0934 0.032 Uiso 1 1 calc R . .
C16B C 0.1743(6) 0.0335(5) -0.0637(4) 0.0308(18) Uani 1 1 d . . .
H16B H 0.1266 0.0668 -0.0813 0.037 Uiso 1 1 calc R . .
C17B C 0.1648(6) -0.0586(6) -0.0841(4) 0.038(2) Uani 1 1 d . . .
H17B H 0.1131 -0.0868 -0.1147 0.045 Uiso 1 1 calc R . .
C18B C 0.2368(6) -0.1075(6) -0.0565(4) 0.041(2) Uani 1 1 d . . .
H18B H 0.2336 -0.1698 -0.0683 0.049 Uiso 1 1 calc R . .
C19B C 0.3121(6) -0.0630(5) -0.0121(4) 0.0334(19) Uani 1 1 d . . .
H19B H 0.3601 -0.0952 0.0064 0.040 Uiso 1 1 calc R . .
C20B C 0.3167(5) 0.0307(5) 0.0053(4) 0.0255(16) Uani 1 1 d . . .
C21B C 0.3975(5) 0.0818(5) 0.0521(3) 0.0256(17) Uani 1 1 d . . .
C22B C 0.4747(6) 0.0390(5) 0.0767(4) 0.0300(18) Uani 1 1 d . . .
H22B H 0.4765 -0.0226 0.0633 0.036 Uiso 1 1 calc R . .
C23B C 0.5495(6) 0.0865(6) 0.1212(4) 0.038(2) Uani 1 1 d . . .
H23B H 0.6012 0.0575 0.1383 0.045 Uiso 1 1 calc R . .
C24B C 0.5452(6) 0.1777(6) 0.1395(4) 0.0345(19) Uani 1 1 d . . .
H24B H 0.5947 0.2117 0.1689 0.041 Uiso 1 1 calc R . .
C25B C 0.4651(5) 0.2187(5) 0.1132(3) 0.0237(16) Uani 1 1 d . . .
C26B C 0.4595(5) 0.3175(5) 0.1320(3) 0.0237(16) Uani 1 1 d . . .
C27B C 0.5313(6) 0.3691(6) 0.1758(4) 0.036(2) Uani 1 1 d . . .
H27B H 0.5824 0.3419 0.1958 0.044 Uiso 1 1 calc R . .
C28B C 0.5276(6) 0.4608(6) 0.1900(4) 0.040(2) Uani 1 1 d . . .
H28B H 0.5757 0.4961 0.2199 0.048 Uiso 1 1 calc R . .
C29B C 0.4517(5) 0.4998(5) 0.1593(4) 0.0294(18) Uani 1 1 d . . .
H29B H 0.4477 0.5618 0.1671 0.035 Uiso 1 1 calc R . .
C30B C 0.3814(6) 0.4430(6) 0.1165(4) 0.0311(18) Uani 1 1 d . . .
H30B H 0.3298 0.4697 0.0967 0.037 Uiso 1 1 calc R . .
C31B C 0.1253(6) 0.2611(6) -0.1443(4) 0.0326(19) Uani 1 1 d . . .
H31B H 0.0913 0.2961 -0.1184 0.039 Uiso 1 1 calc R . .
C32B C 0.0977(6) 0.2527(6) -0.2106(4) 0.035(2) Uani 1 1 d . . .
H32B H 0.0476 0.2829 -0.2287 0.042 Uiso 1 1 calc R . .
C33B C 0.1460(6) 0.1988(6) -0.2494(4) 0.041(2) Uani 1 1 d . . .
H33B H 0.1293 0.1924 -0.2942 0.049 Uiso 1 1 calc R . .
C34B C 0.2189(6) 0.1547(6) -0.2210(4) 0.036(2) Uani 1 1 d . . .
H34B H 0.2512 0.1165 -0.2462 0.044 Uiso 1 1 calc R . .
C35B C 0.2435(5) 0.1679(5) -0.1542(4) 0.0292(18) Uani 1 1 d . . .
H35B H 0.2936 0.1385 -0.1352 0.035 Uiso 1 1 calc R . .
C36B C -0.0786(6) 0.1294(6) -0.0729(4) 0.037(2) Uani 1 1 d . . .
C37B C 0.5696(6) 0.3306(7) -0.0232(4) 0.040(2) Uani 1 1 d . . .
C38B C 0.2516(9) 0.6895(9) 0.2185(6) 0.067(3) Uani 1 1 d . . .
N8 N 0.4945(6) 0.1095(4) 0.2904(3) 0.087(3) Uani 1 1 d G . .
C39 C 0.5648(5) 0.0647(7) 0.3002(4) 0.092(4) Uani 1 1 d G . .
H39 H 0.6181 0.0917 0.3297 0.110 Uiso 1 1 calc R . .
C40 C 0.5672(5) -0.0140(7) 0.2727(4) 0.080(4) Uani 1 1 d G . .
H40 H 0.6239 -0.0405 0.2813 0.096 Uiso 1 1 calc R . .
C41 C 0.4894(8) -0.0675(4) 0.2288(4) 0.085(5) Uani 1 1 d G . .
H41 H 0.4916 -0.1278 0.2117 0.102 Uiso 1 1 calc R . .
C42 C 0.4001(5) -0.0134(5) 0.2125(3) 0.079(4) Uani 1 1 d G . .
H42 H 0.3447 -0.0351 0.1832 0.094 Uiso 1 1 calc R . .
C43 C 0.4190(5) 0.0745(5) 0.2503(3) 0.051(3) Uani 1 1 d G . .
H43 H 0.3698 0.1118 0.2452 0.061 Uiso 1 1 calc R . .
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
O4A NdA O1A 141.34(16) . . ?
O4A NdA N6A 72.88(18) . . ?
O1A NdA N6A 143.93(17) . . ?
O4A NdA N2A 131.80(18) . . ?
O1A NdA N2A 70.23(17) . . ?
N6A NdA N2A 76.35(18) . . ?
O4A NdA N4A 91.90(18) . . ?
O1A NdA N4A 74.94(18) . . ?
N6A NdA N4A 125.13(19) . . ?
N2A NdA N4A 136.29(18) . . ?
O4A NdA N3A 75.75(18) . . ?
O1A NdA N3A 96.44(18) . . ?
N6A NdA N3A 79.60(18) . . ?
N2A NdA N3A 62.77(18) . . ?
N4A NdA N3A 148.26(18) . . ?
O4A NdA N5A 68.55(17) . . ?
O1A NdA N5A 129.79(18) . . ?
N6A NdA N5A 62.69(18) . . ?
N2A NdA N5A 125.76(18) . . ?
N4A NdA N5A 62.67(19) . . ?
N3A NdA N5A 133.76(19) . . ?
O4A NdA N1A 142.28(18) . . ?
O1A NdA N1A 72.89(18) . . ?
N6A NdA N1A 80.22(19) . . ?
N2A NdA N1A 62.96(19) . . ?
N4A NdA N1A 82.28(19) . . ?
N3A NdA N1A 125.04(19) . . ?
N5A NdA N1A 75.82(18) . . ?
O4A NdA N7A 71.78(17) . . ?
O1A NdA N7A 69.73(17) . . ?
N6A NdA N7A 139.65(18) . . ?
N2A NdA N7A 114.97(18) . . ?
N4A NdA N7A 74.95(19) . . ?
N3A NdA N7A 73.42(18) . . ?
N5A NdA N7A 119.28(18) . . ?
N1A NdA N7A 140.04(19) . . ?
O2A S1A O3A 116.7(4) . . ?
O2A S1A O1A 114.3(3) . . ?
O3A S1A O1A 112.6(3) . . ?
O2A S1A C36A 104.8(4) . . ?
O3A S1A C36A 104.0(4) . . ?
O1A S1A C36A 102.5(3) . . ?
O6A S2A O5A 117.5(3) . . ?
O6A S2A O4A 112.8(3) . . ?
O5A S2A O4A 113.4(3) . . ?
O6A S2A C37A 104.5(4) . . ?
O5A S2A C37A 104.0(3) . . ?
O4A S2A C37A 102.6(3) . . ?
O8A S3A O10A 134.0(5) . . ?
O8A S3A C38A 113.4(6) . . ?
O10A S3A C38A 112.4(5) . . ?
O8A S3A O9A 94.1(9) . . ?
O10A S3A O9A 95.7(7) . . ?
C38A S3A O9A 82.5(9) . . ?
O8A S3A O7A 88.4(12) . . ?
O10A S3A O7A 92.4(8) . . ?
C38A S3A O7A 83.8(11) . . ?
O9A S3A O7A 166.0(10) . . ?
O7A F7A C38A 91.2(9) . . ?
O9A F9A C38A 95.4(8) . . ?
S1A O1A NdA 145.3(3) . . ?
S2A O4A NdA 150.8(3) . . ?
F7A O7A S3A 91.5(10) . . ?
F9A O9A S3A 91.8(8) . . ?
C6A N2A C10A 118.1(6) . . ?
C6A N2A NdA 120.7(5) . . ?
C10A N2A NdA 120.9(4) . . ?
C11A N3A C15A 117.4(6) . . ?
C11A N3A NdA 121.4(5) . . ?
C15A N3A NdA 121.1(5) . . ?
C20A N4A C16A 117.8(6) . . ?
C20A N4A NdA 121.6(5) . . ?
C16A N4A NdA 120.6(5) . . ?
C21A N5A C25A 117.7(6) . . ?
C21A N5A NdA 120.5(5) . . ?
C25A N5A NdA 120.9(4) . . ?
C26A N6A C30A 116.0(6) . . ?
C26A N6A NdA 121.3(5) . . ?
C30A N6A NdA 122.4(5) . . ?
C1A N1A C5A 116.8(6) . . ?
C1A N1A NdA 121.4(5) . . ?
C5A N1A NdA 119.8(5) . . ?
C31A N7A C35A 116.2(6) . . ?
C31A N7A NdA 120.0(5) . . ?
C35A N7A NdA 123.8(5) . . ?
N1A C1A C2A 124.1(8) . . ?
C1A C2A C3A 117.9(8) . . ?
C4A C3A C2A 120.1(8) . . ?
C3A C4A C5A 118.5(8) . . ?
N1A C5A C4A 122.6(7) . . ?
N1A C5A C6A 116.8(6) . . ?
C4A C5A C6A 120.6(7) . . ?
N2A C6A C7A 123.2(7) . . ?
N2A C6A C5A 117.2(6) . . ?
C7A C6A C5A 119.7(7) . . ?
C8A C7A C6A 117.8(7) . . ?
C9A C8A C7A 120.2(7) . . ?
C8A C9A C10A 119.2(7) . . ?
N2A C10A C9A 121.5(7) . . ?
N2A C10A C11A 117.7(6) . . ?
C9A C10A C11A 120.8(6) . . ?
N3A C11A C12A 122.2(7) . . ?
N3A C11A C10A 116.8(6) . . ?
C12A C11A C10A 121.0(6) . . ?
C13A C12A C11A 119.3(7) . . ?
C14A C13A C12A 119.3(7) . . ?
C13A C14A C15A 118.9(7) . . ?
N3A C15A C14A 122.9(7) . . ?
N4A C16A C17A 124.0(8) . . ?
C18A C17A C16A 117.6(8) . . ?
C17A C18A C19A 120.0(7) . . ?
C18A C19A C20A 119.1(8) . . ?
N4A C20A C19A 121.4(7) . . ?
N4A C20A C21A 116.8(6) . . ?
C19A C20A C21A 121.9(7) . . ?
N5A C21A C22A 122.2(7) . . ?
N5A C21A C20A 117.6(6) . . ?
C22A C21A C20A 120.2(7) . . ?
C23A C22A C21A 119.3(7) . . ?
C24A C23A C22A 118.7(7) . . ?
C23A C24A C25A 120.2(8) . . ?
N5A C25A C24A 121.9(7) . . ?
N5A C25A C26A 116.6(6) . . ?
C24A C25A C26A 121.6(7) . . ?
N6A C26A C27A 121.2(7) . . ?
N6A C26A C25A 117.3(6) . . ?
C27A C26A C25A 121.4(7) . . ?
C28A C27A C26A 120.1(8) . . ?
C27A C28A C29A 120.2(8) . . ?
C28A C29A C30A 117.0(7) . . ?
N6A C30A C29A 125.5(7) . . ?
N7A C31A C32A 124.1(7) . . ?
C33A C32A C31A 118.4(8) . . ?
C32A C33A C34A 119.1(7) . . ?
C33A C34A C35A 119.3(8) . . ?
N7A C35A C34A 122.9(8) . . ?
F2A C36A F3A 108.4(7) . . ?
F2A C36A F1A 108.5(6) . . ?
F3A C36A F1A 107.3(7) . . ?
F2A C36A S1A 110.8(6) . . ?
F3A C36A S1A 111.2(5) . . ?
F1A C36A S1A 110.5(6) . . ?
F5A C37A F4A 108.4(7) . . ?
F5A C37A F6A 107.9(6) . . ?
F4A C37A F6A 106.4(6) . . ?
F5A C37A S2A 112.3(6) . . ?
F4A C37A S2A 110.7(5) . . ?
F6A C37A S2A 111.0(5) . . ?
F10A C38A F8A 115.1(9) . . ?
F10A C38A F9A 89.6(11) . . ?
F8A C38A F9A 92.7(11) . . ?
F10A C38A F7A 82.5(11) . . ?
F8A C38A F7A 93.5(10) . . ?
F9A C38A F7A 171.5(10) . . ?
F10A C38A S3A 123.3(7) . . ?
F8A C38A S3A 121.6(8) . . ?
F9A C38A S3A 90.2(9) . . ?
F7A C38A S3A 91.5(9) . . ?
O1B NdB O4B 143.64(17) . . ?
O1B NdB N6B 143.55(18) . . ?
O4B NdB N6B 71.25(18) . . ?
O1B NdB N4B 74.50(19) . . ?
O4B NdB N4B 91.47(19) . . ?
N6B NdB N4B 126.5(2) . . ?
O1B NdB N5B 126.92(17) . . ?
O4B NdB N5B 69.69(17) . . ?
N6B NdB N5B 63.99(19) . . ?
N4B NdB N5B 62.49(19) . . ?
O1B NdB N3B 96.69(18) . . ?
O4B NdB N3B 75.94(18) . . ?
N6B NdB N3B 80.19(19) . . ?
N4B NdB N3B 145.50(19) . . ?
N5B NdB N3B 136.35(18) . . ?
O1B NdB N1B 71.46(18) . . ?
O4B NdB N1B 141.43(18) . . ?
N6B NdB N1B 80.94(18) . . ?
N4B NdB N1B 83.93(19) . . ?
N5B NdB N1B 74.35(18) . . ?
N3B NdB N1B 125.58(19) . . ?
O1B NdB N2B 71.34(17) . . ?
O4B NdB N2B 130.26(18) . . ?
N6B NdB N2B 75.13(18) . . ?
N4B NdB N2B 138.24(19) . . ?
N5B NdB N2B 124.39(18) . . ?
N3B NdB N2B 62.93(18) . . ?
N1B NdB N2B 62.99(19) . . ?
O1B NdB N7B 71.21(18) . . ?
O4B NdB N7B 72.69(18) . . ?
N6B NdB N7B 138.56(18) . . ?
N4B NdB N7B 73.8(2) . . ?
N5B NdB N7B 120.00(19) . . ?
N3B NdB N7B 71.83(19) . . ?
N1B NdB N7B 140.38(18) . . ?
N2B NdB N7B 115.61(19) . . ?
O3B S1B O2B 117.4(4) . . ?
O3B S1B O1B 112.5(3) . . ?
O2B S1B O1B 114.6(3) . . ?
O3B S1B C36B 103.9(4) . . ?
O2B S1B C36B 104.5(4) . . ?
O1B S1B C36B 101.5(3) . . ?
O6B S2B O5B 116.9(4) . . ?
O6B S2B O4B 113.1(4) . . ?
O5B S2B O4B 113.5(3) . . ?
O6B S2B C37B 105.0(4) . . ?
O5B S2B C37B 103.9(4) . . ?
O4B S2B C37B 102.3(4) . . ?
O8B S3B O7B 111.6(9) . . ?
O8B S3B O9B 117.3(7) . . ?
O7B S3B O9B 112.2(5) . . ?
O8B S3B C38B 105.2(6) . . ?
O7B S3B C38B 103.2(7) . . ?
O9B S3B C38B 105.9(5) . . ?
S1B O1B NdB 146.8(3) . . ?
S2B O4B NdB 159.3(3) . . ?
C5B N1B C1B 115.6(6) . . ?
C5B N1B NdB 121.0(5) . . ?
C1B N1B NdB 122.3(5) . . ?
C10B N2B C6B 118.6(6) . . ?
C10B N2B NdB 121.2(5) . . ?
C6B N2B NdB 120.0(5) . . ?
C15B N3B C11B 117.3(6) . . ?
C15B N3B NdB 122.2(5) . . ?
C11B N3B NdB 120.3(4) . . ?
C16B N4B C20B 117.7(6) . . ?
C16B N4B NdB 121.0(5) . . ?
C20B N4B NdB 121.3(5) . . ?
C21B N5B C25B 118.0(6) . . ?
C21B N5B NdB 121.5(5) . . ?
C25B N5B NdB 120.0(4) . . ?
C30B N6B C26B 114.8(6) . . ?
C30B N6B NdB 124.3(5) . . ?
C26B N6B NdB 120.8(4) . . ?
C31B N7B C35B 116.8(7) . . ?
C31B N7B NdB 120.5(5) . . ?
C35B N7B NdB 122.7(5) . . ?
C2B C1B N1B 126.0(8) . . ?
C1B C2B C3B 117.1(8) . . ?
C4B C3B C2B 119.4(8) . . ?
C3B C4B C5B 120.1(8) . . ?
N1B C5B C4B 121.7(7) . . ?
N1B C5B C6B 116.4(6) . . ?
C4B C5B C6B 121.7(7) . . ?
N2B C6B C7B 121.4(7) . . ?
N2B C6B C5B 118.7(6) . . ?
C7B C6B C5B 119.8(7) . . ?
C8B C7B C6B 120.1(7) . . ?
C9B C8B C7B 118.8(7) . . ?
C8B C9B C10B 119.3(7) . . ?
N2B C10B C9B 121.9(7) . . ?
N2B C10B C11B 117.2(7) . . ?
C9B C10B C11B 120.9(7) . . ?
N3B C11B C12B 120.8(7) . . ?
N3B C11B C10B 117.9(6) . . ?
C12B C11B C10B 121.3(7) . . ?
C13B C12B C11B 119.7(8) . . ?
C14B C13B C12B 119.4(7) . . ?
C15B C14B C13B 118.5(7) . . ?
N3B C15B C14B 124.3(8) . . ?
N4B C16B C17B 125.0(8) . . ?
C16B C17B C18B 116.6(8) . . ?
C19B C18B C17B 119.7(8) . . ?
C18B C19B C20B 120.0(8) . . ?
N4B C20B C19B 121.0(7) . . ?
N4B C20B C21B 117.1(6) . . ?
C19B C20B C21B 121.8(7) . . ?
N5B C21B C22B 122.1(7) . . ?
N5B C21B C20B 117.1(6) . . ?
C22B C21B C20B 120.8(7) . . ?
C21B C22B C23B 120.7(7) . . ?
C24B C23B C22B 118.3(8) . . ?
C23B C24B C25B 119.2(7) . . ?
N5B C25B C24B 121.8(7) . . ?
N5B C25B C26B 118.3(6) . . ?
C24B C25B C26B 120.0(7) . . ?
C27B C26B N6B 122.5(7) . . ?
C27B C26B C25B 120.7(7) . . ?
N6B C26B C25B 116.7(6) . . ?
C28B C27B C26B 120.1(8) . . ?
C27B C28B C29B 118.9(8) . . ?
C28B C29B C30B 117.5(8) . . ?
N6B C30B C29B 126.0(8) . . ?
N7B C31B C32B 123.5(8) . . ?
C31B C32B C33B 118.7(8) . . ?
C34B C33B C32B 119.0(8) . . ?
C33B C34B C35B 118.9(8) . . ?
N7B C35B C34B 123.1(7) . . ?
F1B C36B F2B 107.5(7) . . ?
F1B C36B F3B 108.1(7) . . ?
F2B C36B F3B 105.8(7) . . ?
F1B C36B S1B 112.6(6) . . ?
F2B C36B S1B 111.5(6) . . ?
F3B C36B S1B 111.0(6) . . ?
F6B C37B F4B 107.6(8) . . ?
F6B C37B F5B 109.0(8) . . ?
F4B C37B F5B 108.1(7) . . ?
F6B C37B S2B 111.5(6) . . ?
F4B C37B S2B 109.8(6) . . ?
F5B C37B S2B 110.8(6) . . ?
F9B C38B F8B 112.5(10) . . ?
F9B C38B F7B 102.2(11) . . ?
F8B C38B F7B 107.1(11) . . ?
F9B C38B S3B 113.1(9) . . ?
F8B C38B S3B 111.7(8) . . ?
F7B C38B S3B 109.7(9) . . ?
C39 N8 C43 120.2 . . ?
C40 C39 N8 123.7 . . ?
C39 C40 C41 125.4 . . ?
C40 C41 C42 113.1 . . ?
C43 C42 C41 108.3 . . ?
N8 C43 C42 129.1 . . ?
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
NdA O4A 2.460(5) . ?
NdA O1A 2.471(5) . ?
NdA N6A 2.607(6) . ?
NdA N2A 2.614(6) . ?
NdA N4A 2.615(6) . ?
NdA N3A 2.620(6) . ?
NdA N5A 2.622(6) . ?
NdA N1A 2.623(6) . ?
NdA N7A 2.717(6) . ?
S1A O2A 1.423(6) . ?
S1A O3A 1.442(6) . ?
S1A O1A 1.464(5) . ?
S1A C36A 1.836(8) . ?
S2A O6A 1.432(6) . ?
S2A O5A 1.439(5) . ?
S2A O4A 1.475(5) . ?
S2A C37A 1.814(8) . ?
S3A O8A 1.286(8) . ?
S3A O10A 1.333(7) . ?
S3A C38A 1.699(11) . ?
S3A O9A 1.748(13) . ?
S3A O7A 1.770(16) . ?
F1A C36A 1.341(9) . ?
F2A C36A 1.315(9) . ?
F3A C36A 1.320(9) . ?
F4A C37A 1.334(9) . ?
F5A C37A 1.324(10) . ?
F6A C37A 1.342(9) . ?
F7A O7A 1.58(3) . ?
F7A C38A 1.66(2) . ?
F8A C38A 1.287(11) . ?
F9A O9A 1.48(2) . ?
F9A C38A 1.59(2) . ?
F10A C38A 1.271(12) . ?
N2A C6A 1.349(9) . ?
N2A C10A 1.359(9) . ?
N3A C11A 1.355(9) . ?
N3A C15A 1.360(9) . ?
N4A C20A 1.349(9) . ?
N4A C16A 1.349(9) . ?
N5A C21A 1.351(9) . ?
N5A C25A 1.360(9) . ?
N6A C26A 1.355(10) . ?
N6A C30A 1.361(9) . ?
N1A C1A 1.346(10) . ?
N1A C5A 1.349(10) . ?
N7A C31A 1.327(10) . ?
N7A C35A 1.349(10) . ?
C1A C2A 1.369(11) . ?
C2A C3A 1.378(12) . ?
C3A C4A 1.369(12) . ?
C4A C5A 1.389(10) . ?
C5A C6A 1.506(11) . ?
C6A C7A 1.394(10) . ?
C7A C8A 1.377(11) . ?
C8A C9A 1.377(11) . ?
C9A C10A 1.394(10) . ?
C10A C11A 1.483(10) . ?
C11A C12A 1.390(10) . ?
C12A C13A 1.387(11) . ?
C13A C14A 1.372(11) . ?
C14A C15A 1.390(10) . ?
C16A C17A 1.378(11) . ?
C17A C18A 1.368(12) . ?
C18A C19A 1.389(11) . ?
C19A C20A 1.389(11) . ?
C20A C21A 1.483(10) . ?
C21A C22A 1.393(10) . ?
C22A C23A 1.377(11) . ?
C23A C24A 1.369(11) . ?
C24A C25A 1.382(10) . ?
C25A C26A 1.489(10) . ?
C26A C27A 1.401(10) . ?
C27A C28A 1.363(12) . ?
C28A C29A 1.370(12) . ?
C29A C30A 1.373(10) . ?
C31A C32A 1.395(10) . ?
C32A C33A 1.357(12) . ?
C33A C34A 1.367(12) . ?
C34A C35A 1.383(11) . ?
NdB O1B 2.453(5) . ?
NdB O4B 2.461(5) . ?
NdB N6B 2.600(6) . ?
NdB N4B 2.614(6) . ?
NdB N5B 2.614(6) . ?
NdB N3B 2.618(6) . ?
NdB N1B 2.619(6) . ?
NdB N2B 2.621(6) . ?
NdB N7B 2.686(6) . ?
S1B O3B 1.431(6) . ?
S1B O2B 1.433(6) . ?
S1B O1B 1.467(5) . ?
S1B C36B 1.817(9) . ?
S2B O6B 1.424(6) . ?
S2B O5B 1.431(5) . ?
S2B O4B 1.459(5) . ?
S2B C37B 1.828(9) . ?
S3B O8B 1.384(8) . ?
S3B O7B 1.412(9) . ?
S3B O9B 1.421(7) . ?
S3B C38B 1.795(12) . ?
F1B C36B 1.313(9) . ?
F2B C36B 1.341(9) . ?
F3B C36B 1.343(10) . ?
F4B C37B 1.325(10) . ?
F5B C37B 1.337(9) . ?
F6B C37B 1.292(11) . ?
F7B C38B 1.322(14) . ?
F8B C38B 1.313(13) . ?
F9B C38B 1.295(14) . ?
N1B C5B 1.352(9) . ?
N1B C1B 1.358(10) . ?
N2B C10B 1.350(9) . ?
N2B C6B 1.350(9) . ?
N3B C15B 1.350(9) . ?
N3B C11B 1.365(10) . ?
N4B C16B 1.340(10) . ?
N4B C20B 1.353(9) . ?
N5B C21B 1.342(9) . ?
N5B C25B 1.369(9) . ?
N6B C30B 1.326(10) . ?
N6B C26B 1.387(9) . ?
N7B C31B 1.336(10) . ?
N7B C35B 1.351(10) . ?
C1B C2B 1.352(11) . ?
C2B C3B 1.382(12) . ?
C3B C4B 1.366(12) . ?
C4B C5B 1.388(11) . ?
C5B C6B 1.485(10) . ?
C6B C7B 1.384(11) . ?
C7B C8B 1.379(12) . ?
C8B C9B 1.373(12) . ?
C9B C10B 1.394(11) . ?
C10B C11B 1.480(11) . ?
C11B C12B 1.405(10) . ?
C12B C13B 1.377(12) . ?
C13B C14B 1.374(12) . ?
C14B C15B 1.370(10) . ?
C16B C17B 1.380(11) . ?
C17B C18B 1.399(12) . ?
C18B C19B 1.371(12) . ?
C19B C20B 1.397(11) . ?
C20B C21B 1.480(11) . ?
C21B C22B 1.378(10) . ?
C22B C23B 1.383(11) . ?
C23B C24B 1.377(12) . ?
C24B C25B 1.407(10) . ?
C25B C26B 1.490(10) . ?
C26B C27B 1.374(10) . ?
C27B C28B 1.373(12) . ?
C28B C29B 1.376(11) . ?
C29B C30B 1.387(10) . ?
C31B C32B 1.380(11) . ?
C32B C33B 1.380(12) . ?
C33B C34B 1.370(12) . ?
C34B C35B 1.384(11) . ?
N8 C39 1.2517 . ?
N8 C43 1.2885 . ?
C39 C40 1.2458 . ?
C40 C41 1.4410 . ?
C41 C42 1.5754 . ?
C42 C43 1.4254 . ?
