#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:09:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180378 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/47/7204782.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_7204782
loop_
_publ_author_name
'Dan, Meenakshi'
'Behera, J. N.'
'Rao, C. N. R.'
_publ_section_title
;
 Organically templated rare earth sulfates with three-dimensional and
 layered structuresElectronic supplementary information (ESI)
 available: Tables S1?S6. See
 http://www.rsc.org/suppdata/jm/b3/b314663d/
;
_journal_issue                   8
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1257
_journal_paper_doi               10.1039/b314663d
_journal_volume                  14
_journal_year                    2004
_chemical_formula_sum            'C4 H16 N2 Nd2 O18 S4'
_chemical_formula_weight         796.91
_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
_cell_angle_alpha                90.8460(10)
_cell_angle_beta                 100.5770(10)
_cell_angle_gamma                102.4460(10)
_cell_formula_units_Z            2
_cell_length_a                   6.6210(4)
_cell_length_b                   11.7941(6)
_cell_length_c                   12.2064(7)
_cell_measurement_temperature    293(2)
_cell_volume                     913.50(9)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5524
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    6.176
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.575331
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'faint pink'
_exptl_crystal_density_diffrn    2.897
_exptl_crystal_description       rod
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.012
_refine_diff_density_min         -1.357
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.976
_refine_ls_goodness_of_fit_obs   1.037
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         2611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_restrained_S_obs      1.037
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_obs          0.0283
_refine_ls_shift/esd_max         0.311
_refine_ls_shift/esd_mean        0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0221P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0679
_refine_ls_wR_factor_obs         0.0660
_reflns_number_observed          2229
_reflns_number_total             2611
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b314663d.txt
_cod_data_source_block           Phase_II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0221P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0221P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204782
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Nd1 Nd 0.34661(5) 0.42056(3) 0.12960(3) 0.00938(13) Uani 1 d . .
Nd2 Nd 0.73274(5) 0.86706(3) 0.44785(3) 0.00967(13) Uani 1 d . .
S1 S 1.1599(3) 0.88028(15) 0.35798(13) 0.0116(4) Uani 1 d . .
S2 S 0.5331(3) 0.65708(14) 0.27418(13) 0.0123(4) Uani 1 d . .
S3 S 0.7627(3) 0.35265(14) 0.07308(13) 0.0109(4) Uani 1 d . .
S4 S 0.2641(3) 0.24731(15) 0.31931(13) 0.0124(4) Uani 1 d . .
O1 O 0.9763(7) 0.4161(4) 0.1223(4) 0.0175(11) Uani 1 d . .
O2 O 0.6443(7) 0.4353(4) 0.0114(3) 0.0124(10) Uani 1 d . .
O3 O 0.3525(8) 0.3751(4) 0.3266(4) 0.0172(11) Uani 1 d . .
O4 O 0.1796(10) 0.2974(5) -0.0417(4) 0.0227(13) Uani 1 d . .
O5 O 0.6394(7) 0.3119(4) 0.1599(4) 0.0167(11) Uani 1 d . .
O6 O 0.3091(7) 0.6012(4) 0.2349(4) 0.0162(11) Uani 1 d . .
O7 O 0.6514(7) 0.5855(4) 0.2213(4) 0.0165(11) Uani 1 d . .
O8 O 0.1973(7) 0.2125(4) 0.1999(4) 0.0188(11) Uani 1 d . .
O9 O 1.3738(7) 0.8838(5) 0.4196(4) 0.0269(13) Uani 1 d . .
O10 O 0.5862(7) 0.7805(4) 0.2469(4) 0.0162(11) Uani 1 d . .
O11 O 1.0841(7) 0.9777(4) 0.4101(4) 0.0142(11) Uani 1 d . .
O12 O 0.5896(7) 0.6565(4) 0.3984(3) 0.0154(11) Uani 1 d . .
O13 O 0.4235(7) 0.1871(4) 0.3801(4) 0.0160(11) Uani 1 d . .
O14 O 1.0099(7) 0.7760(4) 0.3816(4) 0.0222(12) Uani 1 d . .
O15 O 0.6977(10) 1.0473(5) 0.3380(4) 0.0196(13) Uani 1 d . .
O16 O 0.0876(7) 0.2203(4) 0.3811(4) 0.0177(11) Uani 1 d . .
O17 O 1.1553(8) 0.8951(5) 0.2408(4) 0.0273(13) Uani 1 d . .
O18 O 0.7700(7) 0.2563(4) -0.0017(4) 0.0169(11) Uani 1 d . .
N1 N 0.5264(9) 0.0453(5) -0.1047(4) 0.0202(14) Uani 1 d . .
H12 H 0.5868(9) 0.1204(5) -0.0842(4) 0.024 Uiso 1 calc R .
H11 H 0.5130(9) 0.0363(5) -0.1792(4) 0.024 Uiso 1 calc R .
N2 N 1.0321(13) 0.5286(9) 0.3927(6) 0.059(3) Uani 1 d . .
H10 H 1.0762(13) 0.5140(9) 0.3295(6) 0.071 Uiso 1 calc R .
H9 H 0.9787(13) 0.5926(9) 0.3846(6) 0.071 Uiso 1 calc R .
C1 C 0.6664(13) -0.0289(7) -0.0501(6) 0.028(2) Uani 1 d . .
H8 H 0.8047(13) -0.0053(7) -0.0692(6) 0.034 Uiso 1 calc R .
H7 H 0.6086(13) -0.1095(7) -0.0764(6) 0.034 Uiso 1 calc R .
C2 C 0.3147(12) 0.0173(7) -0.0756(6) 0.027(2) Uani 1 d . .
H6 H 0.2437(12) -0.0615(7) -0.1028(6) 0.032 Uiso 1 calc R .
H5 H 0.2314(12) 0.0697(7) -0.1110(6) 0.032 Uiso 1 calc R .
C3 C 1.2067(13) 0.5477(10) 0.4857(7) 0.055(3) Uani 1 d . .
H4 H 1.3156(13) 0.6129(10) 0.4730(7) 0.066 Uiso 1 calc R .
H3 H 1.2663(13) 0.4793(10) 0.4934(7) 0.066 Uiso 1 calc R .
C4 C 0.8672(17) 0.4283(7) 0.4128(8) 0.056(3) Uani 1 d . .
H2 H 0.7501(17) 0.4142(7) 0.3499(8) 0.067 Uiso 1 calc R .
H1 H 0.9244(17) 0.3591(7) 0.4203(8) 0.067 Uiso 1 calc R .
H15 H 0.6315(117) 1.0797(62) 0.3634(59) 0.012(23) Uiso 1 d . .
H14 H 0.7798(137) 1.1010(77) 0.3223(71) 0.035(30) Uiso 1 d . .
H13 H 0.1932(154) 0.3229(85) -0.1145(90) 0.066(34) Uiso 1 d . .
H16 H 0.0618(198) 0.2930(112) -0.0441(108) 0.120(56) Uiso 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'
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
O1 Nd1 O2 89.6(2) 1_455 2_665 ?
O1 Nd1 O4 78.1(2) 1_455 . ?
O2 Nd1 O4 78.7(2) 2_665 . ?
O1 Nd1 O3 85.0(2) 1_455 . ?
O2 Nd1 O3 148.86(14) 2_665 . ?
O4 Nd1 O3 129.5(2) . . ?
O1 Nd1 O5 147.8(2) 1_455 . ?
O2 Nd1 O5 117.38(14) 2_665 . ?
O4 Nd1 O5 89.7(2) . . ?
O3 Nd1 O5 80.02(15) . . ?
O1 Nd1 O6 70.34(14) 1_455 . ?
O2 Nd1 O6 77.12(14) 2_665 . ?
O4 Nd1 O6 140.0(2) . . ?
O3 Nd1 O6 72.18(15) . . ?
O5 Nd1 O6 129.83(14) . . ?
O1 Nd1 O7 125.05(14) 1_455 . ?
O2 Nd1 O7 77.15(15) 2_665 . ?
O4 Nd1 O7 146.0(2) . . ?
O3 Nd1 O7 81.01(15) . . ?
O5 Nd1 O7 80.60(15) . . ?
O6 Nd1 O7 54.76(14) . . ?
O1 Nd1 O2 144.93(14) 1_455 . ?
O2 Nd1 O2 63.5(2) 2_665 . ?
O4 Nd1 O2 74.9(2) . . ?
O3 Nd1 O2 129.68(15) . . ?
O5 Nd1 O2 54.07(14) . . ?
O6 Nd1 O2 120.05(14) . . ?
O7 Nd1 O2 72.96(13) . . ?
O1 Nd1 O8 76.2(2) 1_455 . ?
O2 Nd1 O8 152.05(14) 2_665 . ?
O4 Nd1 O8 74.9(2) . . ?
O3 Nd1 O8 54.87(14) . . ?
O5 Nd1 O8 71.83(15) . . ?
O6 Nd1 O8 118.76(14) . . ?
O7 Nd1 O8 130.68(15) . . ?
O2 Nd1 O8 116.92(14) . . ?
O1 Nd1 S4 81.09(12) 1_455 . ?
O2 Nd1 S4 170.08(10) 2_665 . ?
O4 Nd1 S4 102.49(15) . . ?
O3 Nd1 S4 27.38(11) . . ?
O5 Nd1 S4 72.54(11) . . ?
O6 Nd1 S4 96.41(11) . . ?
O7 Nd1 S4 105.45(11) . . ?
O2 Nd1 S4 126.38(10) . . ?
O8 Nd1 S4 27.58(10) . . ?
O1 Nd1 S2 97.67(11) 1_455 . ?
O2 Nd1 S2 77.35(10) 2_665 . ?
O4 Nd1 S2 155.70(14) . . ?
O3 Nd1 S2 73.05(11) . . ?
O5 Nd1 S2 104.89(11) . . ?
O6 Nd1 S2 27.34(10) . . ?
O7 Nd1 S2 27.54(10) . . ?
O2 Nd1 S2 97.72(10) . . ?
O8 Nd1 S2 127.80(10) . . ?
S4 Nd1 S2 100.43(4) . . ?
O1 Nd1 S3 159.55(10) 1_455 . ?
O2 Nd1 S3 90.96(10) 2_665 . ?
O4 Nd1 S3 81.94(15) . . ?
O3 Nd1 S3 104.50(12) . . ?
O5 Nd1 S3 26.50(10) . . ?
O6 Nd1 S3 129.58(11) . . ?
O7 Nd1 S3 74.87(10) . . ?
O2 Nd1 S3 27.58(10) . . ?
O8 Nd1 S3 94.28(10) . . ?
S4 Nd1 S3 98.97(4) . . ?
S2 Nd1 S3 102.39(4) . . ?
O9 Nd2 O11 103.8(2) 1_455 2_776 ?
O9 Nd2 O12 86.1(2) 1_455 . ?
O11 Nd2 O12 148.78(15) 2_776 . ?
O9 Nd2 O11 139.2(2) 1_455 . ?
O11 Nd2 O11 66.4(2) 2_776 . ?
O12 Nd2 O11 123.61(14) . . ?
O9 Nd2 O13 69.1(2) 1_455 2_666 ?
O11 Nd2 O13 74.94(14) 2_776 2_666 ?
O12 Nd2 O13 81.44(14) . 2_666 ?
O11 Nd2 O13 135.95(14) . 2_666 ?
O9 Nd2 O16 123.4(2) 1_455 2_666 ?
O11 Nd2 O16 70.35(15) 2_776 2_666 ?
O12 Nd2 O16 79.44(15) . 2_666 ?
O11 Nd2 O16 91.74(15) . 2_666 ?
O13 Nd2 O16 54.78(14) 2_666 2_666 ?
O9 Nd2 O14 147.6(2) 1_455 . ?
O11 Nd2 O14 108.02(15) 2_776 . ?
O12 Nd2 O14 69.7(2) . . ?
O11 Nd2 O14 54.44(14) . . ?
O13 Nd2 O14 125.1(2) 2_666 . ?
O16 Nd2 O14 74.20(15) 2_666 . ?
O9 Nd2 O15 71.4(2) 1_455 . ?
O11 Nd2 O15 79.2(2) 2_776 . ?
O12 Nd2 O15 131.7(2) . . ?
O11 Nd2 O15 67.9(2) . . ?
O13 Nd2 O15 125.1(2) 2_666 . ?
O16 Nd2 O15 148.4(2) 2_666 . ?
O14 Nd2 O15 108.7(2) . . ?
O9 Nd2 O10 77.4(2) 1_455 . ?
O11 Nd2 O10 154.68(15) 2_776 . ?
O12 Nd2 O10 55.99(14) . . ?
O11 Nd2 O10 95.88(14) . . ?
O13 Nd2 O10 127.09(15) 2_666 . ?
O16 Nd2 O10 130.60(15) 2_666 . ?
O14 Nd2 O10 71.33(15) . . ?
O15 Nd2 O10 77.3(2) . . ?
O9 Nd2 S2 81.10(12) 1_455 . ?
O11 Nd2 S2 174.64(11) 2_776 . ?
O12 Nd2 S2 28.00(10) . . ?
O11 Nd2 S2 111.45(10) . . ?
O13 Nd2 S2 105.15(11) 2_666 . ?
O16 Nd2 S2 105.19(11) 2_666 . ?
O14 Nd2 S2 67.40(11) . . ?
O15 Nd2 S2 104.71(12) . . ?
O10 Nd2 S2 27.99(11) . . ?
O9 Nd2 S4 95.80(13) 1_455 2_666 ?
O11 Nd2 S4 73.91(11) 2_776 2_666 ?
O12 Nd2 S4 75.68(10) . 2_666 ?
O11 Nd2 S4 116.89(11) . 2_666 ?
O13 Nd2 S4 27.63(10) 2_666 2_666 ?
O16 Nd2 S4 27.57(10) 2_666 2_666 ?
O14 Nd2 S4 98.51(12) . 2_666 ?
O15 Nd2 S4 146.48(13) . 2_666 ?
O10 Nd2 S4 131.39(11) . 2_666 ?
S2 Nd2 S4 103.60(4) . 2_666 ?
O9 Nd2 S1 150.69(12) 1_455 . ?
O11 Nd2 S1 89.81(10) 2_776 . ?
O12 Nd2 S1 95.63(11) . . ?
O11 Nd2 S1 27.99(10) . . ?
O13 Nd2 S1 140.17(11) 2_666 . ?
O16 Nd2 S1 85.53(10) 2_666 . ?
O14 Nd2 S1 26.93(11) . . ?
O15 Nd2 S1 86.2(2) . . ?
O10 Nd2 S1 79.42(11) . . ?
S2 Nd2 S1 86.82(4) . . ?
S4 Nd2 S1 113.02(5) 2_666 . ?
O17 S1 O9 111.9(3) . . ?
O17 S1 O14 113.8(3) . . ?
O9 S1 O14 111.2(3) . . ?
O17 S1 O11 110.6(3) . . ?
O9 S1 O11 106.6(3) . . ?
O14 S1 O11 102.1(3) . . ?
O17 S1 Nd2 117.9(2) . . ?
O9 S1 Nd2 129.9(2) . . ?
O14 S1 Nd2 51.8(2) . . ?
O11 S1 Nd2 51.4(2) . . ?
O6 S2 O10 113.2(3) . . ?
O6 S2 O7 105.2(3) . . ?
O10 S2 O7 112.0(3) . . ?
O6 S2 O12 110.4(3) . . ?
O10 S2 O12 106.0(3) . . ?
O7 S2 O12 110.2(3) . . ?
O6 S2 Nd2 129.0(2) . . ?
O10 S2 Nd2 54.7(2) . . ?
O7 S2 Nd2 125.6(2) . . ?
O12 S2 Nd2 51.2(2) . . ?
O6 S2 Nd1 52.7(2) . . ?
O10 S2 Nd1 133.9(2) . . ?
O7 S2 Nd1 52.8(2) . . ?
O12 S2 Nd1 120.1(2) . . ?
Nd2 S2 Nd1 171.17(6) . . ?
O18 S3 O1 110.2(3) . . ?
O18 S3 O5 111.5(3) . . ?
O1 S3 O5 111.5(3) . . ?
O18 S3 O2 110.9(3) . . ?
O1 S3 O2 109.1(3) . . ?
O5 S3 O2 103.4(3) . . ?
O18 S3 Nd1 126.6(2) . . ?
O1 S3 Nd1 123.2(2) . . ?
O5 S3 Nd1 49.6(2) . . ?
O2 S3 Nd1 53.9(2) . . ?
O8 S4 O16 112.6(3) . . ?
O8 S4 O3 106.3(3) . . ?
O16 S4 O3 110.0(3) . . ?
O8 S4 O13 114.2(3) . . ?
O16 S4 O13 103.8(3) . . ?
O3 S4 O13 109.8(3) . . ?
O8 S4 Nd1 57.0(2) . . ?
O16 S4 Nd1 131.2(2) . . ?
O3 S4 Nd1 49.6(2) . . ?
O13 S4 Nd1 124.3(2) . . ?
O8 S4 Nd2 138.9(2) . 2_666 ?
O16 S4 Nd2 52.7(2) . 2_666 ?
O3 S4 Nd2 114.8(2) . 2_666 ?
O13 S4 Nd2 52.2(2) . 2_666 ?
Nd1 S4 Nd2 163.81(6) . 2_666 ?
S3 O1 Nd1 143.6(3) . 1_655 ?
S3 O2 Nd1 144.4(3) . 2_665 ?
S3 O2 Nd1 98.5(2) . . ?
Nd1 O2 Nd1 116.5(2) 2_665 . ?
S4 O3 Nd1 103.0(2) . . ?
S3 O5 Nd1 103.9(2) . . ?
S2 O6 Nd1 100.0(2) . . ?
S2 O7 Nd1 99.6(2) . . ?
S4 O8 Nd1 95.4(2) . . ?
S1 O9 Nd2 157.5(3) . 1_655 ?
S2 O10 Nd2 97.3(2) . . ?
S1 O11 Nd2 131.4(3) . 2_776 ?
S1 O11 Nd2 100.7(2) . . ?
Nd2 O11 Nd2 113.6(2) 2_776 . ?
S2 O12 Nd2 100.7(2) . . ?
S4 O13 Nd2 100.2(2) . 2_666 ?
S1 O14 Nd2 101.2(2) . . ?
S4 O16 Nd2 99.7(2) . 2_666 ?
C2 N1 C1 112.8(6) . . ?
C3 N2 C4 109.3(7) . . ?
N1 C1 C2 109.6(6) . 2_655 ?
N1 C2 C1 110.0(6) . 2_655 ?
N2 C3 C4 109.1(7) . 2_766 ?
C3 C4 N2 109.9(7) 2_766 . ?
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
Nd1 O1 2.426(4) 1_455 ?
Nd1 O2 2.437(4) 2_665 ?
Nd1 O4 2.465(5) . ?
Nd1 O3 2.466(4) . ?
Nd1 O5 2.522(5) . ?
Nd1 O6 2.552(4) . ?
Nd1 O7 2.555(4) . ?
Nd1 O2 2.626(4) . ?
Nd1 O8 2.658(5) . ?
Nd1 S4 3.156(2) . ?
Nd1 S2 3.161(2) . ?
Nd1 S3 3.215(2) . ?
Nd2 O9 2.389(5) 1_455 ?
Nd2 O11 2.451(4) 2_776 ?
Nd2 O12 2.482(4) . ?
Nd2 O11 2.536(4) . ?
Nd2 O13 2.538(4) 2_666 ?
Nd2 O16 2.553(5) 2_666 ?
Nd2 O14 2.558(5) . ?
Nd2 O15 2.560(6) . ?
Nd2 O10 2.574(4) . ?
Nd2 S2 3.127(2) . ?
Nd2 S4 3.162(2) 2_666 ?
Nd2 S1 3.191(2) . ?
S1 O17 1.440(5) . ?
S1 O9 1.468(5) . ?
S1 O14 1.473(5) . ?
S1 O11 1.524(4) . ?
S2 O6 1.474(5) . ?
S2 O10 1.480(5) . ?
S2 O7 1.482(5) . ?
S2 O12 1.495(4) . ?
S3 O18 1.461(4) . ?
S3 O1 1.463(5) . ?
S3 O5 1.478(5) . ?
S3 O2 1.505(5) . ?
S4 O8 1.468(5) . ?
S4 O16 1.485(5) . ?
S4 O3 1.490(5) . ?
S4 O13 1.490(5) . ?
S4 Nd2 3.162(2) 2_666 ?
O1 Nd1 2.426(4) 1_655 ?
O2 Nd1 2.437(4) 2_665 ?
O9 Nd2 2.389(5) 1_655 ?
O11 Nd2 2.451(4) 2_776 ?
O13 Nd2 2.538(4) 2_666 ?
O16 Nd2 2.553(5) 2_666 ?
N1 C2 1.479(9) . ?
N1 C1 1.487(9) . ?
N2 C3 1.441(11) . ?
N2 C4 1.484(12) . ?
C1 C2 1.518(10) 2_655 ?
C2 C1 1.518(10) 2_655 ?
C3 C4 1.459(13) 2_766 ?
C4 C3 1.459(13) 2_766 ?
