#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/69/2016908.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2016908
loop_
_publ_author_name
'Barnes, J. C.'
'Paton, J. D.'
'Seaward, K. F.'
_publ_section_title
;
 Structure of an acid neodymium(III) cerium(IV) sulfate hydrate,
 H₉Nd₇Ce₆(SO₄)₂₇.72.33H₂O
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2057
_journal_page_last               2060
_journal_paper_doi               10.1107/S0108270193006171
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'H9 Nd7 Ce6 (S1 O4 )27, 72,33 H2 O'
_chemical_formula_sum            'Ce12 H307.33 Nd14 O360.55 S54'
_chemical_formula_weight         5756.07
_chemical_name_common
'acid neodymium(III)cerium(IV)sulphate hydrate'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   19.165(3)
_cell_length_b                   19.165(3)
_cell_length_c                   25.060(4)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    293(2)
_cell_volume                     7971(2)
_computing_cell_refinement       FAST/MADNESS
_computing_data_collection       'FAST/MADNESS Enraf-Nonius (1990) '
_computing_data_reduction        FAST/MADNESS
_computing_molecular_graphics    'PLUTON92 (Spek, 1992)'
_computing_publication_material  SHELXL92
_computing_structure_refinement  'SHELXL92 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius FAST 4-circle diffractometer'
_diffrn_measurement_method       'Integration from area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.1154
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22395
_diffrn_reflns_theta_max         24.82
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        negligble
_exptl_absorpt_coefficient_mu    4.410
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            'Greyish yellow'
_exptl_crystal_density_diffrn    2.400
_exptl_crystal_description       'Transparent hexagonal columns'
_exptl_crystal_F_000             5570
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         2.592
_refine_diff_density_min         -1.750
_refine_ls_extinction_coef       0.0
_refine_ls_extinction_method
'Fc^*^ = kFc[1+0.001Fc²λ³/sin(2θ)]^-1/4^'
_refine_ls_goodness_of_fit_all   0.601
_refine_ls_goodness_of_fit_obs   0.598
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.676
_refine_ls_restrained_S_obs      0.598
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_obs          0.0378
_refine_ls_shift/esd_max         -2.626
_refine_ls_shift/esd_mean        0.064
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^)+(0.0978P)^2^+185.6694P] where
P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1458
_refine_ls_wR_factor_obs         0.1156
_reflns_number_observed          3500
_reflns_number_total             4318
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            li1068.cif
_cod_data_source_block           ndce
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        7971.(2)
_cod_original_sg_symbol_H-M      'P 6~3~/m'
_cod_original_formula_sum        'H307.33 Ce12 Nd14 O360.55 S54'
_cod_database_code               2016908
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z+1/2'
'-y, x-y, -z+1/2'
'-x+y, -x, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x, -y, z-1/2'
'y, -x+y, z-1/2'
'x-y, x, z-1/2'
loop_
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Nd1 0.33318(2) 0.32349(3) 0.39326(2) 0.0087(2) Uani d . 1 . Nd
Nd2 0.3333 0.6667 0.2500 0.0117(3) Uani d S 1 . Nd
Ce3 0.01604(3) 0.34500(3) 0.35551(2) 0.0080(2) Uani d . 1 . Ce
S10 0.1224(2) 0.3037(2) 0.2500 0.0086(6) Uani d S 1 . S
S20 0.5970(2) 0.0997(2) 0.7500 0.0086(6) Uani d S 1 . S
S30 0.3702(3) 0.1310(2) 0.2500 0.0482(13) Uani d S 1 . S
S40 0.18814(11) 0.29656(12) 0.91136(8) 0.0104(4) Uani d . 1 . S
S50 0.96926(13) 0.46036(12) 0.09367(8) 0.0161(5) Uani d . 1 . S
S60 0.20902(12) 0.83297(12) 0.41598(8) 0.0128(4) Uani d . 1 . S
O1 0.5642(3) 0.2631(4) 0.8207(2) 0.0237(14) Uani d . 1 . O
O2 0.3418(4) 0.4168(4) 0.4670(2) 0.027(2) Uani d . 1 . O
O3 0.3282(3) 0.4091(4) 0.3205(2) 0.0210(14) Uani d . 1 . O
O4 0.2373(4) 0.2295(3) 0.4604(2) 0.0214(14) Uani d . 1 . O
O5 0.4344(4) 0.3235(3) 0.4560(2) 0.0232(14) Uani d . 1 . O
O6 0.4280(4) 0.3191(4) 0.3269(2) 0.0263(15) Uani d . 1 . O
O7 0.2368(4) 0.2266(4) 0.3261(3) 0.034(2) Uani d . 1 . O
O11 0.1969(5) 0.3791(5) 0.2500 0.016(2) Uani d S 1 . O
O12 0.1353(5) 0.2353(5) 0.2500 0.022(2) Uani d S 1 . O
O13 0.0731(3) 0.2961(3) 0.2976(2) 0.0215(14) Uani d . 1 . O
O21 0.1864(5) 0.5532(5) 0.2500 0.031(2) Uani d S 1 . O
O22 0.0599(5) 0.5501(5) 0.2500 0.015(2) Uani d S 1 . O
O23 0.0733(4) 0.4505(4) 0.2972(2) 0.0265(15) Uani d . 1 . O
O31 -0.2104(7) 0.2083(9) 0.2500 0.091(5) Uani d S 1 . O
O32 -0.1225(9) 0.1600(7) 0.2500 0.088(5) Uani d S 1 . O
O33 -0.0874(4) 0.2837(4) 0.2965(2) 0.031(2) Uani d . 1 . O
O41 -0.0970(3) 0.1553(3) 0.4607(2) 0.0208(14) Uani d . 1 . O
O42 -0.1898(3) 0.1387(3) 0.3914(2) 0.0166(13) Uani d . 1 . O
O43 -0.0901(3) 0.2727(3) 0.4192(2) 0.0145(12) Uani d . 1 . O
O44 -0.0473(4) 0.1975(4) 0.3711(2) 0.0218(14) Uani d . 1 . O
O51 0.5578(4) 0.4766(4) 0.4537(3) 0.035(2) Uani d . 1 . O
O52 0.4583(4) 0.4562(3) 0.3885(2) 0.0178(13) Uani d . 1 . O
O53 0.0393(3) 0.4484(3) 0.4182(2) 0.0190(13) Uani d . 1 . O
O54 -0.0725(4) 0.4030(4) 0.3620(2) 0.0214(14) Uani d . 1 . O
O61 0.2019(3) 0.4220(4) 0.4647(2) 0.0228(14) Uani d . 1 . O
O62 0.2108(3) 0.3367(4) 0.3983(2) 0.0173(13) Uani d . 1 . O
O63 0.0807(3) 0.3141(3) 0.4244(2) 0.0178(13) Uani d . 1 . O
O64 0.1629(3) 0.4273(3) 0.3728(2) 0.0152(13) Uani d . 1 . O
OW1 0.5315(7) 0.4262(7) 0.2500 0.054(3) Uani d S 1 . O
OW2 0.0000 0.0000 0.1568(7) 0.071(5) Uani d S 1 . O
OW3 0.1512(5) 0.0820(5) 0.9186(5) 0.086(4) Uani d . 1 . O
OW4A 0.0824(10) 0.1474(10) 0.8039(6) 0.051(4) Uiso d P 0.50 . O
OW4B 0.1143(10) 0.1233(10) 0.8006(6) 0.047(4) Uiso d P 0.50 . O
OW5 0.5790(4) 0.1825(4) 0.9109(3) 0.038(2) Uani d . 1 . O
OW6 -0.2401(8) 0.2781(8) 0.3934(5) 0.086(6) Uiso d P 0.82(3) . O
OW7 0.612(2) 0.249(2) 1.0001(14) 0.054(14) Uiso d P 0.24(3) . O
OW8 0.049(2) -0.026(2) 0.9713(14) 0.016(13) Uiso d P 0.16(2) . O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234
;International Tables for X-ray Crystallography (1990, Vol C, Tables 4.2.6.8
 and 6.1.1.4)
;
O O 0.0106 0.0060
;International Tables for X-ray Crystallography (1990, Vol C, Tables 4.2.6.8
 and 6.1.1.4)
;
Ce Ce -0.2486 2.6331
;International Tables for X-ray Crystallography (1990, Vol C, Tables 4.2.6.8
 and 6.1.1.4)
;
Nd Nd -0.1943 3.0179
;International Tables for X-ray Crystallography (1990, Vol C, Tables 4.2.6.8
 and 6.1.1.4)
;
H H 0.0000 0.0000
;International Tables for X-ray Crystallography (1990, 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 Nd1 O52 . . 139.9(2) ?
O4 Nd1 O62 . . 69.2(2) ?
O52 Nd1 O62 . . 112.1(2) ?
O4 Nd1 O3 . . 135.9(2) ?
O52 Nd1 O3 . . 67.9(2) ?
O62 Nd1 O3 . . 67.7(2) ?
O4 Nd1 O6 . . 135.7(2) ?
O52 Nd1 O6 . . 69.8(2) ?
O62 Nd1 O6 . . 141.0(2) ?
O3 Nd1 O6 . . 78.5(2) ?
O4 Nd1 O5 . . 82.3(2) ?
O52 Nd1 O5 . . 71.2(2) ?
O62 Nd1 O5 . . 137.8(2) ?
O3 Nd1 O5 . . 138.4(2) ?
O6 Nd1 O5 . . 80.9(2) ?
O4 Nd1 O7 . . 85.0(2) ?
O52 Nd1 O7 . . 134.9(2) ?
O62 Nd1 O7 . . 74.0(2) ?
O3 Nd1 O7 . . 74.9(2) ?
O6 Nd1 O7 . . 78.8(2) ?
O5 Nd1 O7 . . 135.1(2) ?
O4 Nd1 O2 . . 77.2(2) ?
O52 Nd1 O2 . . 67.7(2) ?
O62 Nd1 O2 . . 67.7(2) ?
O3 Nd1 O2 . . 94.6(2) ?
O6 Nd1 O2 . . 136.3(2) ?
O5 Nd1 O2 . . 76.3(2) ?
O7 Nd1 O2 . . 141.4(2) ?
O4 Nd1 O42 . 3 68.7(2) ?
O52 Nd1 O42 . 3 124.6(2) ?
O62 Nd1 O42 . 3 123.3(2) ?
O3 Nd1 O42 . 3 131.6(2) ?
O6 Nd1 O42 . 3 67.1(2) ?
O5 Nd1 O42 . 3 69.2(2) ?
O7 Nd1 O42 . 3 66.1(2) ?
O2 Nd1 O42 . 3 133.8(2) ?
O1 Nd2 O1 11_565 8_566 91.1(3) ?
O1 Nd2 O1 11_565 12 74.7(2) ?
O1 Nd2 O1 8_566 12 139.01(11) ?
O1 Nd2 O1 11_565 9_556 139.01(11) ?
O1 Nd2 O1 8_566 9_556 74.7(2) ?
O1 Nd2 O1 12 9_556 91.1(3) ?
O1 Nd2 O1 11_565 10_665 74.7(2) ?
O1 Nd2 O1 8_566 10_665 139.00(11) ?
O1 Nd2 O1 12 10_665 74.7(2) ?
O1 Nd2 O1 9_556 10_665 139.00(11) ?
O1 Nd2 O1 11_565 7_666 139.00(11) ?
O1 Nd2 O1 8_566 7_666 74.7(2) ?
O1 Nd2 O1 12 7_666 139.00(11) ?
O1 Nd2 O1 9_556 7_666 74.7(2) ?
O1 Nd2 O1 10_665 7_666 91.1(3) ?
O1 Nd2 O21 11_565 . 73.0(2) ?
O1 Nd2 O21 8_566 . 73.0(2) ?
O1 Nd2 O21 12 . 66.1(2) ?
O1 Nd2 O21 9_556 . 66.1(2) ?
O1 Nd2 O21 10_665 . 134.21(15) ?
O1 Nd2 O21 7_666 . 134.21(15) ?
O1 Nd2 O21 11_565 3_565 66.1(2) ?
O1 Nd2 O21 8_566 3_565 66.1(2) ?
O1 Nd2 O21 12 3_565 134.21(15) ?
O1 Nd2 O21 9_556 3_565 134.21(15) ?
O1 Nd2 O21 10_665 3_565 73.0(2) ?
O1 Nd2 O21 7_666 3_565 73.0(2) ?
O21 Nd2 O21 . 3_565 120.006(2) ?
O1 Nd2 O21 11_565 2_665 134.21(15) ?
O1 Nd2 O21 8_566 2_665 134.21(15) ?
O1 Nd2 O21 12 2_665 73.0(2) ?
O1 Nd2 O21 9_556 2_665 73.0(2) ?
O1 Nd2 O21 10_665 2_665 66.1(2) ?
O1 Nd2 O21 7_666 2_665 66.1(2) ?
O21 Nd2 O21 . 2_665 120.002(2) ?
O21 Nd2 O21 3_565 2_665 119.992(3) ?
O33 Ce3 O13 . . 81.2(2) ?
O33 Ce3 O23 . . 87.1(2) ?
O13 Ce3 O23 . . 80.8(2) ?
O33 Ce3 O63 . . 140.9(2) ?
O13 Ce3 O63 . . 86.7(2) ?
O23 Ce3 O63 . . 127.5(2) ?
O33 Ce3 O53 . . 127.5(2) ?
O13 Ce3 O53 . . 146.1(2) ?
O23 Ce3 O53 . . 83.0(2) ?
O63 Ce3 O53 . . 79.9(2) ?
O33 Ce3 O43 . . 82.3(2) ?
O13 Ce3 O43 . . 128.8(2) ?
O23 Ce3 O43 . . 145.9(2) ?
O63 Ce3 O43 . . 76.7(2) ?
O53 Ce3 O43 . . 78.2(2) ?
O33 Ce3 O54 . . 69.8(2) ?
O13 Ce3 O54 . . 144.0(2) ?
O23 Ce3 O54 . . 77.0(2) ?
O63 Ce3 O54 . . 129.2(2) ?
O53 Ce3 O54 . . 57.7(2) ?
O43 Ce3 O54 . . 68.9(2) ?
O33 Ce3 O64 . . 149.4(2) ?
O13 Ce3 O64 . . 75.4(2) ?
O23 Ce3 O64 . . 70.1(2) ?
O63 Ce3 O64 . . 57.5(2) ?
O53 Ce3 O64 . . 71.1(2) ?
O43 Ce3 O64 . . 127.9(2) ?
O54 Ce3 O64 . . 121.5(2) ?
O33 Ce3 O44 . . 73.2(2) ?
O13 Ce3 O44 . . 72.3(2) ?
O23 Ce3 O44 . . 148.6(2) ?
O63 Ce3 O44 . . 67.7(2) ?
O53 Ce3 O44 . . 128.5(2) ?
O43 Ce3 O44 . . 56.6(2) ?
O54 Ce3 O44 . . 116.7(2) ?
O64 Ce3 O44 . . 116.7(2) ?
O11 S10 O12 . . 112.1(5) ?
O11 S10 O13 . . 111.3(3) ?
O12 S10 O13 . . 107.4(3) ?
O11 S10 O13 . 4 111.3(3) ?
O12 S10 O13 . 4 107.4(3) ?
O13 S10 O13 . 4 107.1(5) ?
O22 S20 O21 9_656 9_656 111.7(5) ?
O22 S20 O23 9_656 12_656 108.4(3) ?
O21 S20 O23 9_656 12_656 110.3(3) ?
O22 S20 O23 9_656 9_656 108.4(3) ?
O21 S20 O23 9_656 9_656 110.3(3) ?
O23 S20 O23 12_656 9_656 107.5(5) ?
O31 S30 O33 3 3 117.4(5) ?
O31 S30 O33 3 6 117.4(5) ?
O33 S30 O33 3 6 108.2(6) ?
O31 S30 O32 3 3 102.3(9) ?
O33 S30 O32 3 3 104.9(5) ?
O33 S30 O32 6 3 104.9(5) ?
O42 S40 O41 11_556 11_556 110.9(3) ?
O42 S40 O44 11_556 11_556 111.7(4) ?
O41 S40 O44 11_556 11_556 110.4(4) ?
O42 S40 O43 11_556 11_556 110.4(3) ?
O41 S40 O43 11_556 11_556 110.8(3) ?
O44 S40 O43 11_556 11_556 102.4(3) ?
O52 S50 O51 6_665 6_665 111.1(3) ?
O52 S50 O54 6_665 4_655 110.0(3) ?
O51 S50 O54 6_665 4_655 112.7(4) ?
O52 S50 O53 6_665 4_655 109.9(3) ?
O51 S50 O53 6_665 4_655 109.8(4) ?
O54 S50 O53 4_655 4_655 103.1(3) ?
O62 S60 O61 3_565 3_565 111.2(3) ?
O62 S60 O64 3_565 3_565 110.8(3) ?
O61 S60 O64 3_565 3_565 111.7(4) ?
O62 S60 O63 3_565 3_565 109.2(3) ?
O61 S60 O63 3_565 3_565 110.7(3) ?
O64 S60 O63 3_565 3_565 102.9(3) ?
S20 O21 Nd2 8_566 . 168.0(6) ?
S40 O42 Nd1 12 2 150.4(3) ?
S40 O43 Ce3 12 . 102.2(3) ?
S40 O44 Ce3 12 . 98.7(3) ?
S50 O52 Nd1 5_655 . 149.0(3) ?
S50 O53 Ce3 4_455 . 100.7(3) ?
S50 O54 Ce3 4_455 . 98.4(3) ?
S60 O62 Nd1 2_665 . 152.8(4) ?
S60 O63 Ce3 2_665 . 102.1(3) ?
S60 O64 Ce3 2_665 . 97.2(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Nd1 O4 . 2.478(6) yes
Nd1 O52 . 2.477(6) yes
Nd1 O62 . 2.484(5) yes
Nd1 O3 . 2.487(5) yes
Nd1 O6 . 2.495(6) yes
Nd1 O5 . 2.498(6) yes
Nd1 O7 . 2.503(6) yes
Nd1 O2 . 2.520(6) yes
Nd1 O42 3 2.520(5) yes
Nd2 O1 11_565 2.483(6) yes
Nd2 O1 8_566 2.483(6) ?
Nd2 O1 12 2.483(6) ?
Nd2 O1 9_556 2.483(6) ?
Nd2 O1 10_665 2.484(6) ?
Nd2 O1 7_666 2.484(6) ?
Nd2 O21 . 2.556(8) ?
Nd2 O21 3_565 2.556(8) ?
Nd2 O21 2_665 2.556(8) ?
Ce3 O33 . 2.273(6) yes
Ce3 O13 . 2.283(6) yes
Ce3 O23 . 2.282(6) yes
Ce3 O63 . 2.366(5) yes
Ce3 O53 . 2.390(6) yes
Ce3 O43 . 2.405(5) yes
Ce3 O54 . 2.454(6) yes
Ce3 O64 . 2.482(6) yes
Ce3 O44 . 2.487(6) yes
S10 O11 . 1.437(8) yes
S10 O12 . 1.452(9) yes
S10 O13 . 1.482(6) yes
S10 O13 4 1.482(6) yes
S20 O22 9_656 1.447(8) yes
S20 O21 9_656 1.445(9) yes
S20 O23 12_656 1.467(6) yes
S20 O23 9_656 1.467(6) yes
S30 O31 3 1.329(13) yes
S30 O33 3 1.439(6) yes
S30 O33 6 1.439(6) yes
S30 O32 3 1.605(13) yes
S40 O42 11_556 1.449(6) yes
S40 O41 11_556 1.453(6) yes
S40 O44 11_556 1.486(6) yes
S40 O43 11_556 1.490(6) yes
S50 O52 6_665 1.441(6) yes
S50 O51 6_665 1.459(6) yes
S50 O54 4_655 1.485(6) yes
S50 O53 4_655 1.499(6) yes
S60 O62 3_565 1.451(6) yes
S60 O61 3_565 1.456(6) yes
S60 O64 3_565 1.489(6) yes
S60 O63 3_565 1.493(6) yes
O1 Nd2 7_666 2.484(6) ?
O21 S20 8_566 1.445(9) ?
O22 S20 8_566 1.447(8) ?
O23 S20 8_566 1.467(6) ?
O31 S30 2 1.329(13) ?
O32 S30 2 1.605(13) ?
O33 S30 2 1.439(6) ?
O41 S40 12 1.453(6) ?
O42 S40 12 1.449(6) ?
O42 Nd1 2 2.520(5) ?
O43 S40 12 1.490(6) ?
O44 S40 12 1.486(6) ?
O51 S50 5_655 1.459(6) ?
O52 S50 5_655 1.441(6) ?
O53 S50 4_455 1.499(6) ?
O54 S50 4_455 1.485(6) ?
O61 S60 2_665 1.456(6) ?
O62 S60 2_665 1.451(6) ?
O63 S60 2_665 1.493(6) ?
O64 S60 2_665 1.489(6) ?
