#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:58:01 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179433 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/30/4333047.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4333047
loop_
_publ_author_name
'Du, Zi-Yi'
'Xu, Hai-Bing'
'Mao, Jiang-Gao'
_publ_section_title
;
 Rational Design of 0D, 1D, and 3D Open Frameworks Based on Tetranuclear
 Lanthanide(III) Sulfonate−Phosphonate Clusters
;
_journal_issue                   24
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9780
_journal_page_last               9788
_journal_paper_doi               10.1021/ic0613255
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C18 H57 N4 Nd2 O30 P5 S'
_chemical_formula_weight         1285.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 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                 102.118(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.303(2)
_cell_length_b                   18.7159(11)
_cell_length_c                   17.0511(11)
_cell_measurement_temperature    293(2)
_cell_volume                     4462.8(7)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17223
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        <1.0%
_exptl_absorpt_coefficient_mu    2.624
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.7524
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.2800
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         1.810
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5244
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0554
_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)+(0.0576P)²+39.1864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                4709
_reflns_number_total             5244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0613255sup6.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'monoclinc' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4462.7(7)
_cod_original_sg_symbol_H-M      I2/m
_cod_database_code               4333047
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
Nd1 Nd -0.5000 0.65277(3) -0.5000 0.03485(14) Uani 1 2 d S
Nd2 Nd -0.35684(3) 0.5000 -0.60977(2) 0.02905(13) Uani 1 2 d S
P1 P -0.49002(10) 0.66327(9) -0.69026(8) 0.0299(3) Uani 1 1 d .
P2 P -0.27698(11) 0.75539(10) -0.49856(9) 0.0381(4) Uani 1 1 d .
P3 P -0.38047(13) 0.5000 -0.42425(11) 0.0265(4) Uani 1 2 d S
S1 S 0.0073(4) 0.4697(4) -0.2964(6) 0.134(3) Uani 0.50 1 d PD
C1 C -0.2911(4) 0.8136(3) -0.7252(4) 0.0378(13) Uani 1 1 d .
H1A H -0.3015 0.8459 -0.6834 0.045 Uiso 1 1 calc R
H1B H -0.3238 0.8330 -0.7764 0.045 Uiso 1 1 calc R
C2 C -0.3152(4) 0.6913(4) -0.7765(4) 0.0369(13) Uani 1 1 d .
H2A H -0.3488 0.7078 -0.8288 0.044 Uiso 1 1 calc R
H2B H -0.3397 0.6444 -0.7672 0.044 Uiso 1 1 calc R
C3 C -0.4361(4) 0.7487(3) -0.7107(4) 0.0368(13) Uani 1 1 d .
H3A H -0.4707 0.7671 -0.7617 0.044 Uiso 1 1 calc R
H3B H -0.4430 0.7828 -0.6695 0.044 Uiso 1 1 calc R
C4 C -0.2010(4) 0.6865(4) -0.2629(3) 0.0382(13) Uani 1 1 d .
H4A H -0.1350 0.7024 -0.2505 0.046 Uiso 1 1 calc R
H4B H -0.2014 0.6363 -0.2773 0.046 Uiso 1 1 calc R
C5 C -0.2565(5) 0.8052(4) -0.3108(4) 0.0402(14) Uani 1 1 d .
H5A H -0.2944 0.8318 -0.3551 0.048 Uiso 1 1 calc R
H5B H -0.1920 0.8241 -0.3001 0.048 Uiso 1 1 calc R
C6 C -0.2123(5) 0.7153(4) -0.4053(3) 0.0447(16) Uani 1 1 d .
H6A H -0.2088 0.6641 -0.4134 0.054 Uiso 1 1 calc R
H6B H -0.1475 0.7336 -0.3941 0.054 Uiso 1 1 calc R
C11 C -0.1144(8) 0.5000 -0.2805(11) 0.094(5) Uani 1 2 d S
C12 C -0.1307(10) 0.5000 -0.2039(9) 0.083(5) Uani 1 2 d S
H12A H -0.0799 0.5000 -0.1597 0.100 Uiso 1 2 calc SR
C13 C -0.2248(11) 0.5000 -0.1937(7) 0.076(4) Uani 1 2 d S
H13A H -0.2375 0.5000 -0.1424 0.092 Uiso 1 2 calc SR
C14 C -0.3000(8) 0.5000 -0.2608(6) 0.055(3) Uani 1 2 d S
H14A H -0.3627 0.5000 -0.2537 0.066 Uiso 1 2 calc SR
C15 C -0.2829(6) 0.5000 -0.3389(5) 0.0358(18) Uani 1 2 d S
C16 C -0.1883(7) 0.5000 -0.3481(7) 0.060(3) Uani 1 2 d S
H16A H -0.1748 0.5000 -0.3991 0.071 Uiso 1 2 calc SR
N1 N -0.3321(3) 0.7422(3) -0.7131(3) 0.0311(10) Uani 1 1 d .
H1C H -0.3007 0.7251 -0.6647 0.037 Uiso 1 1 calc R
N2 N -0.2549(3) 0.7282(3) -0.3327(3) 0.0378(12) Uani 1 1 d .
H2C H -0.3163 0.7120 -0.3441 0.045 Uiso 1 1 calc R
O11 O -0.5323(3) 0.6299(3) -0.7697(2) 0.0435(10) Uani 1 1 d .
O12 O -0.5636(3) 0.6850(3) -0.6406(2) 0.0380(10) Uani 1 1 d .
O13 O -0.4118(3) 0.6207(2) -0.6365(2) 0.0380(10) Uani 1 1 d .
O21 O -0.2584(4) 0.8356(3) -0.4939(3) 0.0585(14) Uani 1 1 d .
O22 O -0.2335(3) 0.7194(3) -0.5621(2) 0.0433(11) Uani 1 1 d .
O23 O -0.3822(3) 0.7395(3) -0.5037(2) 0.0401(10) Uani 1 1 d .
O31 O -0.4735(4) 0.5000 -0.3976(4) 0.063(2) Uani 1 2 d S
O32 O -0.3708(3) 0.4345(2) -0.4750(2) 0.0399(10) Uani 1 1 d .
O41 O -0.006(2) 0.3978(15) -0.3296(17) 0.188(11) Uiso 0.50 1 d PD
O42 O 0.061(2) 0.4546(16) -0.2227(16) 0.218(13) Uiso 0.50 1 d PD
O43 O 0.016(3) 0.5000 -0.373(2) 0.41(3) Uiso 1 2 d SD
O1W O -0.2553(6) 0.5000 -0.7157(5) 0.093(4) Uani 1 2 d S
O2W O -0.2106(3) 0.5770(3) -0.5637(4) 0.0645(15) Uani 1 1 d .
O3W O -0.4470(5) 0.5000 -0.7540(4) 0.0447(15) Uani 1 2 d S
O4W O -0.0711(11) 0.1269(11) -0.4336(6) 0.261(11) Uani 1 1 d .
O5W O -0.3076(13) 0.5340(12) -0.8773(10) 0.151(11) Uani 0.50 1 d P
O6W O 0.0000 0.0000 -0.5000 0.212(12) Uani 1 4 d S
O7W O 0.0225(18) 0.320(2) -0.3954(19) 0.208(18) Uani 0.50 1 d P
O7W' O 0.0258(17) 0.2680(17) -0.4563(19) 0.167(12) Uani 0.50 1 d P
O8W O -0.381(3) 0.938(2) -0.535(2) 0.255(16) Uiso 0.50 1 d P
O9W O 0.0000 0.574(3) -0.5000 0.187(16) Uani 0.50 2 d SP
O10W O -0.511(3) 0.872(3) -0.574(2) 0.31(2) Uiso 0.50 1 d P
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'
P P 0.1023 0.0942 '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
O23 Nd1 O23 92.6(2) . 2_454
O23 Nd1 O32 86.93(15) . 6_565
O23 Nd1 O32 168.63(14) 2_454 6_565
O23 Nd1 O32 168.63(14) . 5_464
O23 Nd1 O32 86.93(15) 2_454 5_464
O32 Nd1 O32 95.7(2) 6_565 5_464
O23 Nd1 O12 74.68(14) . 2_454
O23 Nd1 O12 85.70(14) 2_454 2_454
O32 Nd1 O12 83.22(14) 6_565 2_454
O32 Nd1 O12 116.58(14) 5_464 2_454
O23 Nd1 O12 85.70(14) . .
O23 Nd1 O12 74.68(14) 2_454 .
O32 Nd1 O12 116.58(14) 6_565 .
O32 Nd1 O12 83.22(14) 5_464 .
O12 Nd1 O12 151.6(2) 2_454 .
O23 Nd1 O13 71.96(13) . .
O23 Nd1 O13 126.36(13) 2_454 .
O32 Nd1 O13 64.20(13) 6_565 .
O32 Nd1 O13 99.23(13) 5_464 .
O12 Nd1 O13 133.85(11) 2_454 .
O12 Nd1 O13 53.68(12) . .
O23 Nd1 O13 126.36(13) . 2_454
O23 Nd1 O13 71.96(13) 2_454 2_454
O32 Nd1 O13 99.23(13) 6_565 2_454
O32 Nd1 O13 64.20(13) 5_464 2_454
O12 Nd1 O13 53.68(12) 2_454 2_454
O12 Nd1 O13 133.85(11) . 2_454
O13 Nd1 O13 156.36(17) . 2_454
O23 Nd1 P1 99.50(10) . 2_454
O23 Nd1 P1 75.66(10) 2_454 2_454
O32 Nd1 P1 93.20(10) 6_565 2_454
O32 Nd1 P1 91.40(10) 5_464 2_454
O12 Nd1 P1 26.34(9) 2_454 2_454
O12 Nd1 P1 150.08(10) . 2_454
O13 Nd1 P1 155.72(8) . 2_454
O13 Nd1 P1 27.49(8) 2_454 2_454
O23 Nd1 P1 75.66(10) . .
O23 Nd1 P1 99.50(10) 2_454 .
O32 Nd1 P1 91.40(10) 6_565 .
O32 Nd1 P1 93.20(10) 5_464 .
O12 Nd1 P1 150.08(10) 2_454 .
O12 Nd1 P1 26.35(9) . .
O13 Nd1 P1 27.49(8) . .
O13 Nd1 P1 155.72(8) 2_454 .
P1 Nd1 P1 173.14(6) 2_454 .
O13 Nd2 O13 140.02(19) 6_565 .
O13 Nd2 O31 73.88(10) 6_565 5_464
O13 Nd2 O31 73.88(10) . 5_464
O13 Nd2 O3W 74.67(10) 6_565 .
O13 Nd2 O3W 74.67(10) . .
O31 Nd2 O3W 75.1(2) 5_464 .
O13 Nd2 O2W 74.89(16) 6_565 6_565
O13 Nd2 O2W 144.26(16) . 6_565
O31 Nd2 O2W 138.31(15) 5_464 6_565
O3W Nd2 O2W 121.52(18) . 6_565
O13 Nd2 O2W 144.26(16) 6_565 .
O13 Nd2 O2W 74.89(16) . .
O31 Nd2 O2W 138.31(15) 5_464 .
O3W Nd2 O2W 121.52(18) . .
O2W Nd2 O2W 69.6(3) 6_565 .
O13 Nd2 O1W 94.48(12) 6_565 .
O13 Nd2 O1W 94.48(12) . .
O31 Nd2 O1W 138.9(3) 5_464 .
O3W Nd2 O1W 63.9(2) . .
O2W Nd2 O1W 70.2(2) 6_565 .
O2W Nd2 O1W 70.2(2) . .
O13 Nd2 O32 121.19(14) 6_565 6_565
O13 Nd2 O32 69.42(14) . 6_565
O31 Nd2 O32 72.54(16) 5_464 6_565
O3W Nd2 O32 136.78(14) . 6_565
O2W Nd2 O32 101.70(17) 6_565 6_565
O2W Nd2 O32 71.03(16) . 6_565
O1W Nd2 O32 140.74(17) . 6_565
O13 Nd2 O32 69.42(14) 6_565 .
O13 Nd2 O32 121.19(14) . .
O31 Nd2 O32 72.54(16) 5_464 .
O3W Nd2 O32 136.78(14) . .
O2W Nd2 O32 71.03(16) 6_565 .
O2W Nd2 O32 101.70(17) . .
O1W Nd2 O32 140.74(17) . .
O32 Nd2 O32 55.11(19) 6_565 .
O13 Nd2 P3 95.04(10) 6_565 .
O13 Nd2 P3 95.04(10) . .
O31 Nd2 P3 69.17(16) 5_464 .
O3W Nd2 P3 144.23(15) . .
O2W Nd2 P3 86.91(14) 6_565 .
O2W Nd2 P3 86.91(14) . .
O1W Nd2 P3 151.9(2) . .
O32 Nd2 P3 27.57(9) 6_565 .
O32 Nd2 P3 27.57(9) . .
O11 P1 O13 115.7(3) . .
O11 P1 O12 114.5(2) . .
O13 P1 O12 108.0(2) . .
O11 P1 C3 107.3(3) . .
O13 P1 C3 106.6(3) . .
O12 P1 C3 103.7(3) . .
O11 P1 Nd1 140.81(19) . .
O13 P1 Nd1 63.28(17) . .
O12 P1 Nd1 45.16(16) . .
C3 P1 Nd1 110.2(2) . .
O22 P2 O23 115.0(2) . .
O22 P2 O21 112.4(3) . .
O23 P2 O21 110.9(3) . .
O22 P2 C6 103.4(3) . .
O23 P2 C6 106.5(3) . .
O21 P2 C6 108.0(3) . .
O31 P3 O32 111.4(2) . .
O31 P3 O32 111.4(2) . 6_565
O32 P3 O32 107.1(4) . 6_565
O31 P3 C15 110.2(4) . .
O32 P3 C15 108.3(2) . .
O32 P3 C15 108.3(2) 6_565 .
O31 P3 Nd2 125.2(3) . .
O32 P3 Nd2 53.62(18) . .
O32 P3 Nd2 53.62(18) 6_565 .
C15 P3 Nd2 124.6(3) . .
S1 S1 O42 101.9(13) 6_565 .
S1 S1 O41 157.5(13) 6_565 .
O42 S1 O41 99.8(18) . .
S1 S1 O43 67.1(6) 6_565 .
O42 S1 O43 141(2) . .
O41 S1 O43 92.2(14) . .
S1 S1 C11 72.6(3) 6_565 .
O42 S1 C11 106.8(16) . .
O41 S1 C11 106.5(12) . .
O43 S1 C11 105.3(17) . .
S1 S1 O42 43.2(8) 6_565 6_565
O42 S1 O42 59(2) . 6_565
O41 S1 O42 157.9(15) . 6_565
O43 S1 O42 101.6(14) . 6_565
C11 S1 O42 86.6(11) . 6_565
N1 C1 C2 111.4(5) . 7_463
N1 C2 C1 109.7(5) . 7_463
N1 C3 P1 113.1(4) . .
N2 C4 C5 112.2(5) . 7_464
N2 C5 C4 109.8(5) . 7_464
N2 C6 P2 115.5(4) . .
C12 C11 C16 122.4(13) . .
C12 C11 S1 118.5(10) . 6_565
C16 C11 S1 116.2(13) . 6_565
C12 C11 S1 118.5(10) . .
C16 C11 S1 116.2(13) . .
S1 C11 S1 34.7(5) 6_565 .
C11 C12 C13 118.6(11) . .
C12 C13 C14 119.8(13) . .
C13 C14 C15 121.3(11) . .
C16 C15 C14 118.3(9) . .
C16 C15 P3 121.1(7) . .
C14 C15 P3 120.6(7) . .
C11 C16 C15 119.6(12) . .
C1 N1 C2 110.0(4) . .
C1 N1 C3 110.6(5) . .
C2 N1 C3 112.4(5) . .
C5 N2 C4 109.7(5) . .
C5 N2 C6 113.0(5) . .
C4 N2 C6 109.9(5) . .
P1 O12 Nd1 108.5(2) . .
P1 O13 Nd2 141.2(3) . .
P1 O13 Nd1 89.22(19) . .
Nd2 O13 Nd1 102.72(14) . .
P2 O23 Nd1 147.3(3) . .
P3 O31 Nd2 165.6(4) . 5_464
P3 O32 Nd1 118.9(2) . 5_464
P3 O32 Nd2 98.8(2) . .
Nd1 O32 Nd2 110.55(15) 5_464 .
S1 O42 O42 78.1(13) . 6_565
S1 O42 S1 34.9(9) . 6_565
O42 O42 S1 43.2(8) 6_565 6_565
S1 O43 S1 45.8(12) 6_565 .
O7W O7W' O7W' 129(2) . 2_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O23 2.349(4) .
Nd1 O23 2.349(4) 2_454
Nd1 O32 2.436(5) 6_565
Nd1 O32 2.436(5) 5_464
Nd1 O12 2.455(4) 2_454
Nd1 O12 2.455(4) .
Nd1 O13 2.933(4) .
Nd1 O13 2.933(4) 2_454
Nd1 P1 3.2829(14) 2_454
Nd1 P1 3.2829(14) .
Nd2 O13 2.403(4) 6_565
Nd2 O13 2.403(4) .
Nd2 O31 2.456(6) 5_464
Nd2 O3W 2.525(6) .
Nd2 O2W 2.526(5) 6_565
Nd2 O2W 2.526(5) .
Nd2 O1W 2.545(7) .
Nd2 O32 2.649(4) 6_565
Nd2 O32 2.649(4) .
Nd2 P3 3.2510(19) .
P1 O11 1.500(5) .
P1 O13 1.516(4) .
P1 O12 1.536(4) .
P1 C3 1.839(6) .
P2 O22 1.516(5) .
P2 O23 1.519(4) .
P2 O21 1.524(6) .
P2 C6 1.824(7) .
P3 O31 1.494(6) .
P3 O32 1.523(4) .
P3 O32 1.523(4) 6_565
P3 C15 1.793(8) .
S1 S1 1.135(15) 6_565
S1 O42 1.36(2) .
S1 O41 1.46(3) .
S1 O43 1.46(3) .
S1 C11 1.903(15) .
S1 O42 1.94(3) 6_565
C1 N1 1.492(8) .
C1 C2 1.518(8) 7_463
C2 N1 1.498(7) .
C2 C1 1.518(8) 7_463
C3 N1 1.502(7) .
C4 N2 1.495(8) .
C4 C5 1.514(8) 7_464
C5 N2 1.490(9) .
C5 C4 1.514(8) 7_464
C6 N2 1.510(8) .
C11 C12 1.38(2) .
C11 C16 1.391(17) .
C11 S1 1.903(15) 6_565
C12 C13 1.39(2) .
C13 C14 1.396(15) .
C14 C15 1.402(13) .
C15 C16 1.393(13) .
O31 Nd2 2.456(6) 5_464
O32 Nd1 2.436(5) 5_464
O42 O42 1.70(6) 6_565
O42 S1 1.94(3) 6_565
O43 S1 1.46(3) 6_565
O5W O5W 1.27(4) 6_565
O7W O7W' 1.43(4) .
O7W' O7W' 1.52(6) 2_554
