Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2003

data_global
_publ_contact_author_email       clraston@chem.uwa.edu.au
_publ_contact_author_name        'Colin L. Raston'
_journal_name_full               'J.Chem.Soc.,Dalton Trans.'
_journal_coden_Cambridge         0186
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
C.L.Raston
S.J.Dalgarno

data_sjddiaza
_database_code_CSD               196888

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            
;
(4,13-diaza-18-crown-6 + 2H+)Ì((H2O)2(M(H2O)x3+)2(p-
sulfonatocalix(4)arene)2 (M3+ = Ce, Nd, Eu, Gd, x = 8, 9)
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H74 N O37 S4 Nd'
_chemical_formula_sum            'C34 H74 N O37 S4 Nd'
_chemical_formula_weight         1348.40

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

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'

_cell_length_a                   17.345(4)
_cell_length_b                   18.729(4)
_cell_length_c                   19.462(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.31(3)
_cell_angle_gamma                90.00
_cell_volume                     5849(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2820
_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_process_details   
;
Using multiple and symmetry-related data measurements via the program SORTAV
See R.H. Blessing, Acta Cryst (1995), A51, 33-38 
;

_exptl_special_details           
; 
PLEASE NOTE cell_measurement_ fields are not relevant to area detector data,
the entire data set is used to refine the cell, which is indexed from all
observed reflections in a 15 degree phi range.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD area detector diffractometer'
_diffrn_measurement_method       
;
Detector set at 30mm from sample with different 2theta offsets 
1 degree phi exposures for chi=0 degree settings
1 degree omega exposures for chi=90 degree settings
;
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40525
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10240
_reflns_number_gt                8081
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
ORTEP3 for Windows (Farrugia, 1997) 
XSeed (Barbour, 2001)
;
_computing_publication_material  'local program'

_refine_special_details          
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1746P)^2^+25.4149P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10240
_refine_ls_number_parameters     780
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0951
_refine_ls_wR_factor_ref         0.2909
_refine_ls_wR_factor_gt          0.2659
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Nd1 Nd -0.18981(8) 0.69540(9) 0.33306(9) 0.0466(3) Uani 0.50 1 d P A 1
Nd2 Nd -0.2049(2) 0.70964(18) 0.32193(17) 0.1540(17) Uani 0.50 1 d P A 2
S1 S -0.09726(11) 0.96975(10) 0.22351(11) 0.0503(5) Uani 1 1 d . . .
S2 S 0.13604(14) 1.30012(10) 0.36855(13) 0.0576(5) Uani 1 1 d . . .
S3 S 0.31859(13) 1.00377(17) 0.62073(11) 0.0733(7) Uani 1 1 d . . .
S4 S 0.17045(12) 0.66201(10) 0.40145(10) 0.0488(5) Uani 1 1 d . . .
O1 O -0.1040(4) 1.0384(3) 0.2556(5) 0.079(2) Uani 1 1 d . . .
O2 O -0.1634(3) 0.9572(4) 0.1516(4) 0.0767(19) Uani 1 1 d . . .
O3 O -0.0913(3) 0.9116(3) 0.2744(3) 0.0550(13) Uani 1 1 d . . .
O4 O 0.2074(3) 0.9767(3) 0.1580(3) 0.0443(11) Uani 1 1 d . . .
H35 H 0.2316 0.9382 0.1683 0.053 Uiso 1 1 calc R . .
O5 O 0.0532(5) 1.3075(4) 0.3152(5) 0.087(2) Uani 1 1 d . . .
O6 O 0.1892(4) 1.3628(3) 0.3809(4) 0.080(2) Uani 1 1 d . . .
O7 O 0.1345(5) 1.2750(4) 0.4388(4) 0.0813(19) Uani 1 1 d . . .
O8 O 0.2990(3) 1.0730(3) 0.2657(3) 0.0446(11) Uani 1 1 d . . .
H38 H 0.2645 1.0503 0.2319 0.054 Uiso 1 1 calc R . .
O9 O 0.2610(5) 1.0596(6) 0.6082(4) 0.105(3) Uani 1 1 d . . .
O10 O 0.3934(4) 1.0102(6) 0.6839(4) 0.104(3) Uani 1 1 d . . .
O11 O 0.2806(7) 0.9350(6) 0.6255(5) 0.126(4) Uani 1 1 d . . .
O12 O 0.4263(3) 0.9881(3) 0.3679(3) 0.0521(12) Uani 1 1 d . . .
H37 H 0.4151 1.0251 0.3437 0.063 Uiso 1 1 calc R . .
O13 O 0.1725(5) 0.6879(3) 0.4721(4) 0.0731(17) Uani 1 1 d . . .
O14 O 0.2236(4) 0.5993(3) 0.4117(4) 0.0664(15) Uani 1 1 d . . .
O15 O 0.0882(4) 0.6490(4) 0.3489(3) 0.0728(17) Uani 1 1 d . . .
O16 O 0.3061(3) 0.8951(3) 0.2790(3) 0.0470(11) Uani 1 1 d . . .
H36 H 0.3406 0.9178 0.3128 0.056 Uiso 1 1 calc R . .
O17 O 0.0785(4) 0.9845(5) 0.3919(4) 0.093(3) Uani 1 1 d . . .
O18 O 0.0544(5) 0.8541(5) 0.4551(6) 0.117(3) Uani 1 1 d . . .
O19 O -0.0805(9) 0.6806(11) 0.4608(8) 0.101(6) Uani 0.50 1 d P . .
O20 O -0.168(2) 0.642(2) 0.428(2) 0.213(14) Uiso 0.50 1 d P A 2
O21 O -0.2289(14) 0.5960(10) 0.3988(9) 0.114(7) Uani 0.50 1 d P . .
O22 O -0.2484(8) 0.5956(6) 0.2515(7) 0.152(5) Uani 1 1 d . . .
O23 O -0.3492(9) 0.6880(8) 0.2962(8) 0.165(5) Uiso 1 1 d . . .
O24 O -0.1938(12) 0.7146(10) 0.2045(11) 0.216(7) Uiso 1 1 d . . .
O25 O -0.2411(12) 0.8230(9) 0.2877(9) 0.211(8) Uani 1 1 d . . .
O26 O -0.089(2) 0.775(2) 0.288(2) 0.211(14) Uiso 0.50 1 d P . .
O27 O -0.0697(13) 0.7777(12) 0.3541(9) 0.130(8) Uani 0.50 1 d P A .
O28 O -0.086(3) 0.762(3) 0.418(2) 0.239(16) Uiso 0.50 1 d P A .
O29 O -0.2315(9) 0.7672(7) 0.4252(6) 0.160(5) Uani 1 1 d . . .
O30 O -0.0746(10) 0.6263(12) 0.3320(12) 0.088(6) Uani 0.50 1 d P . .
O31 O -0.084(4) 0.615(4) 0.317(4) 0.31(3) Uiso 0.50 1 d P . .
O32 O 0.3711(6) 0.5459(8) 0.5195(5) 0.069(4) Uani 0.50 1 d P . .
O33 O 0.3079(8) 0.6907(6) 0.6083(6) 0.063(3) Uani 0.50 1 d P . .
O34 O 0.0970(9) 0.6674(13) 0.6664(9) 0.112(6) Uani 0.50 1 d P . .
O35 O 0.0621(11) 0.6367(13) 0.5248(9) 0.121(7) Uani 0.50 1 d P . .
O36 O -0.0472(17) 0.4876(11) 0.341(2) 0.166(11) Uani 0.50 1 d P . .
O37 O 0.0898(4) 1.0381(3) 0.5816(3) 0.0163(13) Uani 0.50 1 d P . .
O38 O 0.0241(10) 0.9481(8) -0.0013(8) 0.088(4) Uani 0.50 1 d P . .
O39 O -0.0325(9) 1.2025(8) 0.0092(10) 0.079(4) Uani 0.50 1 d P B 2
O40 O -0.0588(13) 1.2203(11) 0.0388(10) 0.106(7) Uani 0.50 1 d P C 1
O41 O -0.0907(9) 1.2600(9) 0.1102(10) 0.092(4) Uani 0.50 1 d P D 1
O42 O -0.0640(16) 1.2965(13) 0.1600(15) 0.136(8) Uiso 0.50 1 d P E 2
O43 O -0.0027(6) 1.3832(7) 0.1865(6) 0.063(3) Uani 0.50 1 d P . .
O44 O 0.1379(15) 1.4785(13) 0.4309(14) 0.142(8) Uiso 0.50 1 d P . .
O45 O 0.3215(9) 1.3871(7) 0.5119(7) 0.073(3) Uani 0.50 1 d P . .
O46 O 0.5417(9) 1.3001(8) 0.4537(8) 0.080(4) Uani 0.50 1 d P F 1
O47 O 0.5431(7) 1.2463(7) 0.4007(7) 0.067(3) Uani 0.50 1 d P G 2
O48 O 0.5603(10) 1.2196(9) 0.3392(9) 0.092(4) Uani 0.50 1 d P H 1
O49 O 0.5154(11) 1.1335(11) 0.2965(8) 0.091(5) Uani 0.50 1 d P I 1
O50 O 0.4863(8) 1.0809(11) 0.2951(7) 0.079(4) Uani 0.50 1 d P J 2
N1 N 0.0037(7) 1.0955(5) 0.4364(5) 0.094(3) Uani 1 1 d . . .
C1 C -0.0039(4) 0.9716(4) 0.2077(4) 0.0419(15) Uani 1 1 d . . .
C2 C 0.0272(4) 1.0367(4) 0.1953(4) 0.0407(14) Uani 1 1 d . . .
H2 H 0.0001 1.0788 0.1978 0.049 Uiso 1 1 calc R . .
C3 C 0.0988(4) 1.0392(4) 0.1791(3) 0.0386(14) Uani 1 1 d . . .
C4 C 0.1371(4) 0.9747(3) 0.1753(3) 0.0372(14) Uani 1 1 d . . .
C5 C 0.1069(4) 0.9087(4) 0.1879(3) 0.0385(14) Uani 1 1 d . . .
C6 C 0.0349(4) 0.9085(4) 0.2034(4) 0.0415(15) Uani 1 1 d . . .
H6 H 0.0127 0.8654 0.2108 0.050 Uiso 1 1 calc R . .
C7 C 0.1336(4) 1.1110(3) 0.1688(4) 0.0419(15) Uani 1 1 d . . .
H7B H 0.0883 1.1415 0.1383 0.050 Uiso 1 1 calc R . .
H7A H 0.1713 1.1043 0.1431 0.050 Uiso 1 1 calc R . .
C8 C 0.1798(4) 1.1471(3) 0.2431(4) 0.0400(14) Uani 1 1 d . . .
C9 C 0.1431(4) 1.2006(4) 0.2674(4) 0.0463(16) Uani 1 1 d . . .
H9 H 0.0902 1.2165 0.2373 0.056 Uiso 1 1 calc R . .
C10 C 0.1840(4) 1.2318(4) 0.3370(4) 0.0451(16) Uani 1 1 d . . .
C11 C 0.2633(4) 1.2087(3) 0.3831(4) 0.0421(15) Uani 1 1 d . . .
H11 H 0.2897 1.2295 0.4296 0.051 Uiso 1 1 calc R . .
C12 C 0.3029(4) 1.1552(3) 0.3601(4) 0.0390(14) Uani 1 1 d . . .
C13 C 0.2599(4) 1.1244(3) 0.2890(4) 0.0394(14) Uani 1 1 d . . .
C14 C 0.3873(4) 1.1287(3) 0.4103(4) 0.0421(15) Uani 1 1 d . . .
H14A H 0.4141 1.1646 0.4476 0.051 Uiso 1 1 calc R . .
H14B H 0.4215 1.1214 0.3813 0.051 Uiso 1 1 calc R . .
C15 C 0.3819(4) 1.0588(4) 0.4487(4) 0.0388(14) Uani 1 1 d . . .
C16 C 0.3563(4) 1.0618(4) 0.5079(4) 0.0451(16) Uani 1 1 d . . .
H1 H 0.3453 1.1057 0.5246 0.054 Uiso 1 1 calc R . .
C17 C 0.3468(4) 0.9988(4) 0.5430(4) 0.0482(17) Uani 1 1 d . . .
C18 C 0.3612(4) 0.9343(4) 0.5174(4) 0.0457(16) Uani 1 1 d . . .
H18 H 0.3540 0.8928 0.5406 0.055 Uiso 1 1 calc R . .
C19 C 0.3863(4) 0.9286(4) 0.4573(4) 0.0414(15) Uani 1 1 d . . .
C20 C 0.3984(4) 0.9926(4) 0.4248(4) 0.0386(14) Uani 1 1 d . . .
C21 C 0.3993(4) 0.8555(3) 0.4300(4) 0.0442(15) Uani 1 1 d . . .
H21A H 0.4279 0.8254 0.4727 0.053 Uiso 1 1 calc R . .
H21B H 0.4352 0.8605 0.4024 0.053 Uiso 1 1 calc R . .
C22 C 0.3191(4) 0.8186(4) 0.3809(4) 0.0424(15) Uani 1 1 d . . .
C23 C 0.2868(4) 0.7624(3) 0.4078(4) 0.0419(15) Uani 1 1 d . . .
H23 H 0.3156 0.7455 0.4557 0.050 Uiso 1 1 calc R . .
C24 C 0.2124(4) 0.7312(4) 0.3642(4) 0.0434(15) Uani 1 1 d . . .
C25 C 0.1685(4) 0.7551(4) 0.2921(4) 0.0416(15) Uani 1 1 d . . .
H25 H 0.1181 0.7337 0.2635 0.050 Uiso 1 1 calc R . .
C26 C 0.1990(4) 0.8101(3) 0.2630(4) 0.0404(15) Uani 1 1 d . . .
C27 C 0.2748(4) 0.8421(3) 0.3077(4) 0.0411(14) Uani 1 1 d . . .
C28 C 0.1500(4) 0.8390(4) 0.1850(4) 0.0425(15) Uani 1 1 d . . .
H28B H 0.1877 0.8465 0.1594 0.051 Uiso 1 1 calc R . .
H28A H 0.1087 0.8041 0.1571 0.051 Uiso 1 1 calc R . .
C29 C 0.0562(15) 1.1065(10) 0.3952(8) 0.147(9) Uani 1 1 d . . .
H29B H 0.0220 1.1065 0.3425 0.176 Uiso 1 1 calc R . .
H29A H 0.0827 1.1529 0.4077 0.176 Uiso 1 1 calc R . .
C30 C 0.1192(11) 1.0528(16) 0.4099(8) 0.176(13) Uani 1 1 d . . .
H30A H 0.1561 1.0541 0.4619 0.211 Uiso 1 1 calc R . .
H30B H 0.1521 1.0613 0.3800 0.211 Uiso 1 1 calc R . .
C31 C 0.1394(9) 0.9378(16) 0.4079(12) 0.203(14) Uani 1 1 d . . .
H31A H 0.1698 0.9435 0.3754 0.244 Uiso 1 1 calc R . .
H31B H 0.1780 0.9427 0.4590 0.244 Uiso 1 1 calc R . .
C32 C 0.1022(9) 0.8772(11) 0.3973(6) 0.139(8) Uani 1 1 d . . .
H32A H 0.1428 0.8405 0.4003 0.167 Uiso 1 1 calc R . .
H32B H 0.0608 0.8766 0.3470 0.167 Uiso 1 1 calc R . .
C33 C 0.0985(12) 0.8519(10) 0.5218(11) 0.161(10) Uani 1 1 d . . .
H33A H 0.1297 0.8961 0.5350 0.193 Uiso 1 1 calc R . .
H33B H 0.1384 0.8135 0.5297 0.193 Uiso 1 1 calc R . .
C34 C 0.0559(18) 0.8415(9) 0.5720(10) 0.193(13) Uani 1 1 d . . .
H34A H 0.0960 0.8389 0.6227 0.231 Uiso 1 1 calc R . .
H34B H 0.0247 0.7971 0.5604 0.231 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Nd1 0.0381(5) 0.0521(6) 0.0432(6) -0.0081(5) 0.0084(4) -0.0014(5)
Nd2 0.264(4) 0.133(2) 0.139(2) -0.0855(17) 0.160(3) -0.123(2)
S1 0.0391(9) 0.0479(10) 0.0643(12) -0.0009(8) 0.0202(8) 0.0027(7)
S2 0.0637(12) 0.0462(10) 0.0695(13) -0.0074(9) 0.0329(11) 0.0016(9)
S3 0.0455(11) 0.134(2) 0.0382(10) -0.0027(12) 0.0137(8) -0.0049(12)
S4 0.0513(10) 0.0434(9) 0.0503(10) -0.0061(8) 0.0177(8) -0.0045(8)
O1 0.071(4) 0.047(3) 0.138(6) -0.010(4) 0.063(4) 0.004(3)
O2 0.040(3) 0.112(5) 0.066(4) 0.022(4) 0.007(3) -0.004(3)
O3 0.049(3) 0.064(3) 0.054(3) 0.000(2) 0.022(2) 0.000(2)
O4 0.047(3) 0.041(3) 0.048(3) 0.001(2) 0.022(2) 0.003(2)
O5 0.076(4) 0.089(5) 0.094(5) -0.013(4) 0.030(4) 0.029(4)
O6 0.101(5) 0.048(3) 0.118(6) -0.013(3) 0.072(5) -0.008(3)
O7 0.098(5) 0.076(4) 0.090(5) -0.009(4) 0.059(4) 0.003(4)
O8 0.042(2) 0.043(3) 0.045(3) -0.004(2) 0.013(2) 0.001(2)
O9 0.084(5) 0.166(9) 0.085(5) 0.012(5) 0.053(4) 0.041(5)
O10 0.061(4) 0.191(9) 0.050(4) -0.020(5) 0.009(3) 0.005(5)
O11 0.141(8) 0.173(10) 0.090(6) 0.003(6) 0.072(6) -0.062(7)
O12 0.041(3) 0.071(3) 0.046(3) 0.005(2) 0.019(2) 0.002(2)
O13 0.100(5) 0.059(4) 0.068(4) -0.010(3) 0.040(4) -0.003(3)
O14 0.079(4) 0.040(3) 0.088(4) 0.004(3) 0.039(3) 0.005(3)
O15 0.054(3) 0.095(5) 0.063(4) 0.005(3) 0.014(3) -0.021(3)
O16 0.046(3) 0.043(3) 0.048(3) 0.000(2) 0.013(2) -0.003(2)
O17 0.040(3) 0.182(9) 0.057(4) -0.008(4) 0.019(3) -0.002(4)
O18 0.085(5) 0.094(6) 0.141(8) -0.058(6) 0.008(6) 0.023(4)
O19 0.071(9) 0.173(17) 0.050(7) 0.011(9) 0.013(7) 0.037(10)
O21 0.188(18) 0.110(12) 0.076(9) -0.023(9) 0.085(12) -0.073(13)
O22 0.170(9) 0.139(8) 0.201(11) -0.108(8) 0.133(9) -0.097(8)
O25 0.243(18) 0.166(12) 0.169(13) 0.034(10) 0.017(12) 0.083(12)
O27 0.156(16) 0.177(18) 0.053(8) -0.050(10) 0.035(9) -0.120(15)
O29 0.200(12) 0.166(10) 0.099(7) -0.050(7) 0.041(7) 0.045(9)
O30 0.051(7) 0.126(14) 0.105(11) -0.041(10) 0.048(8) -0.022(8)
O32 0.036(5) 0.148(12) 0.022(4) 0.025(6) 0.011(4) 0.034(6)
O33 0.070(7) 0.063(7) 0.039(6) -0.007(5) 0.002(5) -0.014(5)
O34 0.058(8) 0.21(2) 0.073(9) -0.025(11) 0.032(7) -0.018(10)
O35 0.109(12) 0.20(2) 0.087(10) -0.040(12) 0.068(10) -0.071(13)
O36 0.17(2) 0.076(12) 0.31(4) -0.012(16) 0.15(2) -0.029(12)
O37 0.016(3) 0.020(3) 0.020(3) -0.001(3) 0.015(3) 0.002(3)
O38 0.111(11) 0.085(9) 0.064(8) -0.004(7) 0.029(8) 0.006(8)
O39 0.068(9) 0.070(9) 0.081(10) 0.013(7) 0.009(8) -0.001(7)
O40 0.125(15) 0.123(15) 0.090(12) 0.002(10) 0.065(11) 0.040(12)
O41 0.075(9) 0.084(10) 0.110(12) 0.020(9) 0.027(8) -0.024(8)
O43 0.043(5) 0.108(9) 0.041(5) 0.024(6) 0.019(4) 0.030(6)
O45 0.090(9) 0.072(8) 0.066(7) -0.007(6) 0.041(7) -0.022(7)
O46 0.071(8) 0.080(9) 0.078(9) 0.031(7) 0.014(7) 0.018(7)
O47 0.066(7) 0.063(7) 0.064(7) 0.022(6) 0.015(6) 0.009(6)
O48 0.096(11) 0.103(11) 0.087(10) 0.005(9) 0.045(9) -0.015(9)
O49 0.082(10) 0.114(13) 0.062(8) 0.008(9) 0.010(8) 0.039(10)
O50 0.052(7) 0.133(14) 0.057(7) 0.023(8) 0.028(6) -0.007(8)
N1 0.123(8) 0.067(5) 0.082(6) 0.016(4) 0.026(6) -0.019(5)
C1 0.037(3) 0.047(4) 0.037(3) -0.006(3) 0.010(3) 0.002(3)
C2 0.041(3) 0.036(3) 0.042(3) -0.001(3) 0.012(3) 0.007(3)
C3 0.038(3) 0.041(3) 0.034(3) -0.002(3) 0.010(3) 0.001(3)
C4 0.037(3) 0.038(3) 0.034(3) -0.001(3) 0.011(3) 0.004(3)
C5 0.038(3) 0.042(3) 0.033(3) -0.006(3) 0.010(3) 0.000(3)
C6 0.045(4) 0.037(3) 0.039(3) -0.003(3) 0.012(3) -0.001(3)
C7 0.046(4) 0.036(3) 0.039(3) 0.007(3) 0.011(3) 0.000(3)
C8 0.044(3) 0.035(3) 0.041(3) 0.008(3) 0.015(3) 0.001(3)
C9 0.040(4) 0.041(4) 0.058(4) 0.009(3) 0.019(3) -0.001(3)
C10 0.053(4) 0.033(3) 0.055(4) 0.001(3) 0.027(3) -0.002(3)
C11 0.046(4) 0.037(3) 0.042(4) 0.001(3) 0.015(3) -0.007(3)
C12 0.042(3) 0.030(3) 0.045(4) 0.001(3) 0.016(3) -0.009(3)
C13 0.042(3) 0.031(3) 0.044(4) 0.007(3) 0.015(3) 0.000(3)
C14 0.039(3) 0.035(3) 0.048(4) -0.005(3) 0.011(3) -0.008(3)
C15 0.028(3) 0.042(3) 0.039(3) -0.001(3) 0.004(3) -0.005(3)
C16 0.033(3) 0.050(4) 0.041(4) -0.006(3) 0.001(3) 0.001(3)
C17 0.029(3) 0.070(5) 0.040(4) 0.002(3) 0.008(3) -0.005(3)
C18 0.032(3) 0.056(4) 0.041(4) 0.011(3) 0.005(3) -0.002(3)
C19 0.032(3) 0.038(3) 0.047(4) 0.003(3) 0.007(3) -0.002(3)
C20 0.027(3) 0.047(4) 0.038(3) 0.004(3) 0.008(2) -0.004(3)
C21 0.036(3) 0.035(3) 0.052(4) 0.004(3) 0.006(3) 0.004(3)
C22 0.036(3) 0.042(4) 0.045(4) -0.003(3) 0.010(3) 0.006(3)
C23 0.039(3) 0.030(3) 0.049(4) 0.000(3) 0.008(3) 0.006(3)
C24 0.045(4) 0.033(3) 0.052(4) -0.006(3) 0.018(3) 0.004(3)
C25 0.040(3) 0.038(3) 0.046(4) -0.009(3) 0.014(3) 0.001(3)
C26 0.041(3) 0.035(3) 0.044(4) -0.008(3) 0.015(3) 0.010(3)
C27 0.040(3) 0.032(3) 0.050(4) -0.002(3) 0.017(3) 0.007(3)
C28 0.044(3) 0.039(3) 0.041(4) -0.006(3) 0.012(3) 0.004(3)
C29 0.22(2) 0.155(15) 0.072(8) -0.016(9) 0.058(12) -0.136(16)
C30 0.118(11) 0.37(4) 0.055(7) -0.067(13) 0.050(8) -0.167(18)
C31 0.061(8) 0.36(3) 0.182(19) -0.18(2) 0.035(9) -0.013(13)
C32 0.097(9) 0.226(19) 0.061(7) -0.044(9) -0.007(6) 0.113(12)
C33 0.156(16) 0.123(13) 0.130(14) -0.034(12) -0.031(13) 0.073(12)
C34 0.33(3) 0.088(11) 0.082(10) 0.032(9) -0.007(15) -0.012(15)

_geom_special_details            
; 
All esds (except the esd in the dihedral angle between two l.s. planes) 
are estimated using the full covariance matrix.  The cell esds are taken 
into account individually in the estimation of esds in distances, angles 
and torsion angles; correlations between esds in cell parameters are only 
used when they are defined by crystal symmetry.  An approximate (isotropic) 
treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 O28 2.29(4) . ?
Nd1 O30 2.388(17) . ?
Nd1 O22 2.413(8) . ?
Nd1 O31 2.47(7) . ?
Nd1 O21 2.495(15) . ?
Nd1 O27 2.497(15) . ?
Nd1 O24 2.50(2) . ?
Nd1 O19 2.505(13) . ?
Nd1 O29 2.556(10) . ?
Nd1 O23 2.583(15) . ?
Nd1 O25 2.586(14) . ?
Nd1 O26 2.68(4) . ?
Nd2 O25 2.243(15) . ?
Nd2 O20 2.30(4) . ?
Nd2 O24 2.37(2) . ?
Nd2 O23 2.394(15) . ?
Nd2 O28 2.40(4) . ?
Nd2 O29 2.474(10) . ?
Nd2 O22 2.495(9) . ?
Nd2 O27 2.530(16) . ?
Nd2 O26 2.63(4) . ?
Nd2 O30 2.692(19) . ?
Nd2 O21 2.723(15) . ?
Nd2 O31 2.77(8) . ?
S1 O3 1.449(6) . ?
S1 O2 1.453(6) . ?
S1 O1 1.453(6) . ?
S1 C1 1.759(7) . ?
S2 O5 1.425(8) . ?
S2 O6 1.455(7) . ?
S2 O7 1.456(7) . ?
S2 C10 1.760(7) . ?
S3 O9 1.402(9) . ?
S3 O10 1.414(7) . ?
S3 O11 1.466(10) . ?
S3 C17 1.762(7) . ?
S4 O15 1.426(6) . ?
S4 O13 1.445(7) . ?
S4 O14 1.460(6) . ?
S4 C24 1.771(7) . ?
O4 C4 1.382(8) . ?
O8 C13 1.351(8) . ?
O12 C20 1.368(8) . ?
O16 C27 1.351(8) . ?
O17 C31 1.31(2) . ?
O17 C30 1.44(2) . ?
O18 C33 1.231(18) . ?
O18 C32 1.69(2) . ?
O19 O20 1.57(4) . ?
O19 O28 1.72(5) . ?
O20 O21 1.32(4) . ?
O26 O27 1.20(4) . ?
O27 O28 1.41(5) . ?
N1 C29 1.44(2) . ?
N1 C34 1.53(3) 3_576 ?
C1 C6 1.377(10) . ?
C1 C2 1.392(10) . ?
C2 C3 1.393(9) . ?
C3 C4 1.394(9) . ?
C3 C7 1.519(9) . ?
C4 C5 1.400(9) . ?
C5 C6 1.392(9) . ?
C5 C28 1.516(9) . ?
C7 C8 1.520(10) . ?
C8 C9 1.366(10) . ?
C8 C13 1.402(9) . ?
C9 C10 1.396(11) . ?
C10 C11 1.395(10) . ?
C11 C12 1.381(10) . ?
C12 C13 1.422(9) . ?
C12 C14 1.502(9) . ?
C14 C15 1.529(9) . ?
C15 C16 1.385(10) . ?
C15 C20 1.391(10) . ?
C16 C17 1.403(11) . ?
C17 C18 1.365(11) . ?
C18 C19 1.398(10) . ?
C19 C20 1.408(9) . ?
C19 C21 1.515(9) . ?
C21 C22 1.523(9) . ?
C22 C23 1.386(10) . ?
C22 C27 1.407(10) . ?
C23 C24 1.377(10) . ?
C24 C25 1.391(10) . ?
C25 C26 1.375(10) . ?
C26 C27 1.406(10) . ?
C26 C28 1.530(10) . ?
C29 C30 1.43(3) . ?
C31 C32 1.28(3) . ?
C33 C34 1.44(3) . ?
C34 N1 1.53(3) 3_576 ?

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
O28 Nd1 O30 82.5(13) . . ?
O28 Nd1 O22 156.0(12) . . ?
O30 Nd1 O22 73.7(5) . . ?
O28 Nd1 O31 90(2) . . ?
O30 Nd1 O31 7.8(19) . . ?
O22 Nd1 O31 66.1(16) . . ?
O28 Nd1 O21 109.1(13) . . ?
O30 Nd1 O21 89.5(7) . . ?
O22 Nd1 O21 68.4(5) . . ?
O31 Nd1 O21 88.1(19) . . ?
O28 Nd1 O27 33.8(12) . . ?
O30 Nd1 O27 71.8(8) . . ?
O22 Nd1 O27 134.6(5) . . ?
O31 Nd1 O27 77.7(19) . . ?
O21 Nd1 O27 138.5(7) . . ?
O28 Nd1 O24 111.0(13) . . ?
O30 Nd1 O24 77.0(7) . . ?
O22 Nd1 O24 67.0(5) . . ?
O31 Nd1 O24 72.9(18) . . ?
O21 Nd1 O24 135.3(6) . . ?
O27 Nd1 O24 77.3(6) . . ?
O28 Nd1 O19 41.7(12) . . ?
O30 Nd1 O19 68.2(6) . . ?
O22 Nd1 O19 122.6(6) . . ?
O31 Nd1 O19 74.8(17) . . ?
O21 Nd1 O19 70.1(6) . . ?
O27 Nd1 O19 68.6(7) . . ?
O24 Nd1 O19 137.0(6) . . ?
O28 Nd1 O29 64.1(12) . . ?
O30 Nd1 O29 138.8(6) . . ?
O22 Nd1 O29 135.1(4) . . ?
O31 Nd1 O29 145.6(17) . . ?
O21 Nd1 O29 80.1(5) . . ?
O27 Nd1 O29 90.1(6) . . ?
O24 Nd1 O29 135.9(5) . . ?
O19 Nd1 O29 70.8(5) . . ?
O28 Nd1 O23 133.9(12) . . ?
O30 Nd1 O23 141.2(5) . . ?
O22 Nd1 O23 68.7(4) . . ?
O31 Nd1 O23 134.1(17) . . ?
O21 Nd1 O23 68.4(6) . . ?
O27 Nd1 O23 144.8(7) . . ?
O24 Nd1 O23 96.3(6) . . ?
O19 Nd1 O23 126.6(5) . . ?
O29 Nd1 O23 70.4(5) . . ?
O28 Nd1 O25 79.6(12) . . ?
O30 Nd1 O25 132.7(7) . . ?
O22 Nd1 O25 119.1(6) . . ?
O31 Nd1 O25 134.0(19) . . ?
O21 Nd1 O25 137.7(7) . . ?
O27 Nd1 O25 69.1(8) . . ?
O24 Nd1 O25 69.5(6) . . ?
O19 Nd1 O25 118.3(6) . . ?
O29 Nd1 O25 66.5(5) . . ?
O23 Nd1 O25 76.2(6) . . ?
O28 Nd1 O26 60.2(15) . . ?
O30 Nd1 O26 69.4(10) . . ?
O22 Nd1 O26 112.3(9) . . ?
O31 Nd1 O26 72(2) . . ?
O21 Nd1 O26 156.9(10) . . ?
O27 Nd1 O26 26.5(9) . . ?
O24 Nd1 O26 50.8(10) . . ?
O19 Nd1 O26 92.6(10) . . ?
O29 Nd1 O26 109.2(10) . . ?
O23 Nd1 O26 134.3(9) . . ?
O25 Nd1 O26 63.6(10) . . ?
O25 Nd2 O20 137.6(11) . . ?
O25 Nd2 O24 78.0(7) . . ?
O20 Nd2 O24 142.5(11) . . ?
O25 Nd2 O23 86.9(7) . . ?
O20 Nd2 O23 90.6(11) . . ?
O24 Nd2 O23 105.5(6) . . ?
O25 Nd2 O28 84.7(12) . . ?
O20 Nd2 O28 70.0(16) . . ?
O24 Nd2 O28 112.0(12) . . ?
O23 Nd2 O28 138.8(12) . . ?
O25 Nd2 O29 73.2(6) . . ?
O20 Nd2 O29 65.3(10) . . ?
O24 Nd2 O29 151.2(6) . . ?
O23 Nd2 O29 75.0(5) . . ?
O28 Nd2 O29 64.0(12) . . ?
O25 Nd2 O22 130.9(6) . . ?
O20 Nd2 O22 87.1(11) . . ?
O24 Nd2 O22 67.8(6) . . ?
O23 Nd2 O22 70.5(4) . . ?
O28 Nd2 O22 140.1(12) . . ?
O29 Nd2 O22 135.1(5) . . ?
O25 Nd2 O27 74.0(8) . . ?
O20 Nd2 O27 97.8(12) . . ?
O24 Nd2 O27 79.1(6) . . ?
O23 Nd2 O27 159.1(7) . . ?
O28 Nd2 O27 33.0(11) . . ?
O29 Nd2 O27 91.2(6) . . ?
O22 Nd2 O27 128.7(6) . . ?
O25 Nd2 O26 68.9(10) . . ?
O20 Nd2 O26 119.9(14) . . ?
O24 Nd2 O26 52.6(10) . . ?
O23 Nd2 O26 149.3(10) . . ?
O28 Nd2 O26 59.7(14) . . ?
O29 Nd2 O26 113.2(10) . . ?
O22 Nd2 O26 111.1(9) . . ?
O27 Nd2 O26 26.7(9) . . ?
O25 Nd2 O30 134.7(7) . . ?
O20 Nd2 O30 71.0(11) . . ?
O24 Nd2 O30 73.7(7) . . ?
O23 Nd2 O30 134.4(5) . . ?
O28 Nd2 O30 74.4(12) . . ?
O29 Nd2 O30 127.2(5) . . ?
O22 Nd2 O30 67.3(5) . . ?
O27 Nd2 O30 66.5(7) . . ?
O26 Nd2 O30 65.9(10) . . ?
O25 Nd2 O21 145.0(7) . . ?
O20 Nd2 O21 29.0(10) . . ?
O24 Nd2 O21 130.3(6) . . ?
O23 Nd2 O21 67.5(6) . . ?
O28 Nd2 O21 99.0(12) . . ?
O29 Nd2 O21 77.2(5) . . ?
O22 Nd2 O21 63.6(4) . . ?
O27 Nd2 O21 125.4(7) . . ?
O26 Nd2 O21 142.2(10) . . ?
O30 Nd2 O21 78.8(7) . . ?
O25 Nd2 O31 136.6(17) . . ?
O20 Nd2 O31 73.7(19) . . ?
O24 Nd2 O31 69.8(16) . . ?
O23 Nd2 O31 128.9(16) . . ?
O28 Nd2 O31 81.3(18) . . ?
O29 Nd2 O31 132.9(15) . . ?
O22 Nd2 O31 60.6(15) . . ?
O27 Nd2 O31 72.0(17) . . ?
O26 Nd2 O31 68.6(19) . . ?
O30 Nd2 O31 7.0(17) . . ?
O21 Nd2 O31 78.0(17) . . ?
O3 S1 O2 111.2(4) . . ?
O3 S1 O1 111.5(4) . . ?
O2 S1 O1 113.2(4) . . ?
O3 S1 C1 107.6(3) . . ?
O2 S1 C1 106.1(4) . . ?
O1 S1 C1 106.7(3) . . ?
O5 S2 O6 116.3(5) . . ?
O5 S2 O7 110.1(5) . . ?
O6 S2 O7 110.0(4) . . ?
O5 S2 C10 107.2(4) . . ?
O6 S2 C10 106.9(4) . . ?
O7 S2 C10 105.8(4) . . ?
O9 S3 O10 116.5(6) . . ?
O9 S3 O11 111.0(6) . . ?
O10 S3 O11 107.8(6) . . ?
O9 S3 C17 107.6(4) . . ?
O10 S3 C17 106.8(4) . . ?
O11 S3 C17 106.6(5) . . ?
O15 S4 O13 113.4(4) . . ?
O15 S4 O14 111.6(4) . . ?
O13 S4 O14 110.7(4) . . ?
O15 S4 C24 106.6(4) . . ?
O13 S4 C24 106.2(4) . . ?
O14 S4 C24 108.0(3) . . ?
C31 O17 C30 105.0(15) . . ?
C33 O18 C32 116.5(15) . . ?
O20 O19 O28 110(2) . . ?
O20 O19 Nd1 53.3(15) . . ?
O28 O19 Nd1 62.5(15) . . ?
O20 O19 Nd2 55.3(15) . . ?
O28 O19 Nd2 58.5(15) . . ?
Nd1 O19 Nd2 5.19(11) . . ?
O21 O20 O19 165(3) . . ?
O21 O20 Nd2 94(2) . . ?
O19 O20 Nd2 90.6(19) . . ?
O20 O21 Nd1 53.4(17) . . ?
O20 O21 Nd2 57.4(18) . . ?
Nd1 O21 Nd2 6.64(11) . . ?
Nd1 O22 Nd2 8.64(11) . . ?
Nd2 O23 Nd1 7.56(12) . . ?
Nd2 O24 Nd1 8.33(13) . . ?
Nd2 O25 Nd1 3.80(12) . . ?
O27 O26 Nd2 72(2) . . ?
O27 O26 Nd1 68(2) . . ?
Nd2 O26 Nd1 8.12(16) . . ?
O26 O27 O28 150(3) . . ?
O26 O27 Nd1 85(2) . . ?
O28 O27 Nd1 65.1(19) . . ?
O26 O27 Nd2 82(2) . . ?
O28 O27 Nd2 68.5(19) . . ?
Nd1 O27 Nd2 8.61(12) . . ?
O27 O28 O19 129(3) . . ?
O27 O28 Nd1 81(2) . . ?
O19 O28 Nd1 75.8(17) . . ?
O27 O28 Nd2 79(2) . . ?
O19 O28 Nd2 83.8(18) . . ?
Nd1 O28 Nd2 8.9(2) . . ?
Nd2 O29 Nd1 8.43(11) . . ?
Nd1 O30 Nd2 5.10(13) . . ?
Nd1 O31 Nd2 5.3(3) . . ?
C29 N1 C34 112.0(14) . 3_576 ?
C6 C1 C2 120.6(6) . . ?
C6 C1 S1 119.8(5) . . ?
C2 C1 S1 119.4(5) . . ?
C1 C2 C3 120.4(6) . . ?
C2 C3 C4 117.8(6) . . ?
C2 C3 C7 119.5(6) . . ?
C4 C3 C7 122.6(6) . . ?
O4 C4 C3 118.2(6) . . ?
O4 C4 C5 119.3(5) . . ?
C3 C4 C5 122.5(6) . . ?
C6 C5 C4 117.8(6) . . ?
C6 C5 C28 120.1(6) . . ?
C4 C5 C28 122.1(6) . . ?
C1 C6 C5 120.7(6) . . ?
C3 C7 C8 111.1(5) . . ?
C9 C8 C13 118.8(6) . . ?
C9 C8 C7 120.6(6) . . ?
C13 C8 C7 120.7(6) . . ?
C8 C9 C10 120.7(7) . . ?
C11 C10 C9 120.6(6) . . ?
C11 C10 S2 118.8(6) . . ?
C9 C10 S2 120.6(6) . . ?
C12 C11 C10 120.4(6) . . ?
C11 C12 C13 117.9(6) . . ?
C11 C12 C14 120.7(6) . . ?
C13 C12 C14 121.3(6) . . ?
O8 C13 C8 120.2(6) . . ?
O8 C13 C12 118.1(6) . . ?
C8 C13 C12 121.6(6) . . ?
C12 C14 C15 112.0(5) . . ?
C16 C15 C20 119.1(6) . . ?
C16 C15 C14 118.1(6) . . ?
C20 C15 C14 122.7(6) . . ?
C15 C16 C17 120.2(7) . . ?
C18 C17 C16 119.8(7) . . ?
C18 C17 S3 120.6(6) . . ?
C16 C17 S3 119.6(6) . . ?
C17 C18 C19 122.0(7) . . ?
C18 C19 C20 117.2(6) . . ?
C18 C19 C21 119.8(6) . . ?
C20 C19 C21 123.0(6) . . ?
O12 C20 C15 120.5(6) . . ?
O12 C20 C19 118.0(6) . . ?
C15 C20 C19 121.6(6) . . ?
C19 C21 C22 114.1(5) . . ?
C23 C22 C27 118.5(6) . . ?
C23 C22 C21 120.8(6) . . ?
C27 C22 C21 120.7(6) . . ?
C24 C23 C22 120.5(6) . . ?
C23 C24 C25 120.8(7) . . ?
C23 C24 S4 119.5(5) . . ?
C25 C24 S4 119.7(5) . . ?
C26 C25 C24 120.5(6) . . ?
C25 C26 C27 118.7(6) . . ?
C25 C26 C28 121.2(6) . . ?
C27 C26 C28 120.1(6) . . ?
O16 C27 C26 119.0(6) . . ?
O16 C27 C22 119.9(6) . . ?
C26 C27 C22 121.1(6) . . ?
C5 C28 C26 111.3(5) . . ?
C30 C29 N1 112.7(13) . . ?
C29 C30 O17 108.0(11) . . ?
C32 C31 O17 103.9(12) . . ?
C31 C32 O18 117.7(12) . . ?
O18 C33 C34 116(2) . . ?
C33 C34 N1 108.8(12) . 3_576 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.955
_refine_diff_density_min         -2.092
_refine_diff_density_rms         0.227

#==END

data_Ndnoaza
_database_code_CSD               196889

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            '((Nd(H2O)83+)(p-sulfonatocalix(4)arene + H+))'
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H54 Nd O33 S4'
_chemical_formula_sum            'C28 H54 Nd O33 S4'
_chemical_formula_weight         1191.19

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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3556(3)
_cell_length_b                   14.4184(3)
_cell_length_c                   14.7583(3)
_cell_angle_alpha                92.11
_cell_angle_beta                 113.02
_cell_angle_gamma                98.35
_cell_volume                     2381.38(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1220
_exptl_absorpt_coefficient_mu    1.365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_process_details   
;
Using multiple and symmetry-related data measurements via the program SORTAV
See R.H. Blessing, Acta Cryst (1995), A51, 33-38 
;

_exptl_special_details           
; 
PLEASE NOTE cell_measurement_ fields are not relevant to area detector data,
the entire data set is used to refine the cell, which is indexed from all
observed reflections in a 15 degree phi range.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD area detector diffractometer'
_diffrn_measurement_method       
;
Detector set at 30mm from sample with different 2theta offsets 
1 degree phi exposures for chi=0 degree settings
1 degree omega exposures for chi=90 degree settings
;
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43060
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8319
_reflns_number_gt                7872
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
ORTEP3 for Windows (Farrugia, 1997) 
XSeed (Barbour, 2001)
;
_computing_publication_material  'local program'

_refine_special_details          
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1043P)^2^+10.1118P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8319
_refine_ls_number_parameters     606
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1302
_refine_ls_wR_factor_gt          0.1272
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Nd1 Nd 0.366622(17) 0.750579(14) 0.393194(14) 0.01853(10) Uani 1 1 d . . .
S1 S 0.30693(9) 0.07957(7) 0.25857(7) 0.0187(2) Uani 1 1 d . . .
S2 S -0.24540(12) 0.03382(9) 0.36297(9) 0.0357(3) Uani 1 1 d . . .
S3 S -0.49417(9) 0.44615(7) 0.24727(8) 0.0219(2) Uani 1 1 d . . .
S4 S 0.09919(9) 0.55046(8) 0.31215(8) 0.0232(2) Uani 1 1 d . . .
O1 O 0.4044(3) 0.1508(2) 0.2613(2) 0.0256(6) Uani 1 1 d . . .
O2 O 0.3069(3) -0.0128(2) 0.2119(2) 0.0255(6) Uani 1 1 d . . .
O3 O 0.3028(3) 0.0699(2) 0.3557(2) 0.0273(7) Uani 1 1 d . . .
O4 O -0.1402(2) 0.1671(2) -0.0332(2) 0.0225(6) Uani 1 1 d . . .
H29 H -0.1390 0.2248 -0.0399 0.027 Uiso 1 1 calc R . .
O5 O -0.1825(9) -0.0420(6) 0.3876(4) 0.142(4) Uani 1 1 d . . .
O6 O -0.3549(4) 0.0208(3) 0.3769(3) 0.0590(12) Uani 1 1 d . . .
O7 O -0.1716(4) 0.1247(4) 0.4148(3) 0.0617(13) Uani 1 1 d . . .
O8 O -0.3715(3) 0.0794(2) -0.0592(2) 0.0217(6) Uani 1 1 d . . .
H30 H -0.3112 0.0925 -0.0726 0.026 Uiso 1 1 calc R . .
O9 O -0.4097(3) 0.4191(2) 0.3393(2) 0.0326(7) Uani 1 1 d . . .
O10 O -0.6177(3) 0.4077(2) 0.2278(3) 0.0324(7) Uani 1 1 d . . .
O11 O -0.4735(3) 0.5477(2) 0.2425(2) 0.0291(7) Uani 1 1 d . . .
O12 O -0.3722(3) 0.2691(2) -0.0579(2) 0.0259(6) Uani 1 1 d . . .
H31 H -0.3762 0.2108 -0.0539 0.031 Uiso 1 1 calc R . .
O13 O 0.0201(3) 0.6062(3) 0.3310(3) 0.0361(8) Uani 1 1 d . . .
O14 O 0.2094(3) 0.6083(2) 0.3168(2) 0.0271(7) Uani 1 1 d . . .
O15 O 0.1250(3) 0.4736(2) 0.3746(2) 0.0335(7) Uani 1 1 d . . .
O16 O -0.1567(3) 0.3451(2) -0.0851(2) 0.0222(6) Uani 1 1 d . . .
H32 H -0.2313 0.3390 -0.1052 0.027 Uiso 1 1 calc R . .
O17 O 0.1929(3) 0.7590(3) 0.4391(3) 0.0361(8) Uani 1 1 d . . .
O18 O 0.2116(3) 0.8109(2) 0.2541(2) 0.0279(7) Uani 1 1 d . . .
O19 O 0.3945(3) 0.9137(2) 0.4683(2) 0.0286(7) Uani 1 1 d . . .
O20 O 0.4557(3) 0.8662(2) 0.3028(2) 0.0289(7) Uani 1 1 d . . .
O21 O 0.4232(3) 0.7463(2) 0.5745(2) 0.0326(7) Uani 1 1 d . . .
O22 O 0.5899(3) 0.7925(2) 0.4744(2) 0.0304(7) Uani 1 1 d . . .
O23 O 0.3931(3) 0.6770(2) 0.2472(2) 0.0268(7) Uani 1 1 d . . .
O24 O 0.4526(3) 0.6070(2) 0.4404(2) 0.0316(7) Uani 1 1 d . . .
O25 O -0.6483(9) 0.2332(7) -0.2372(7) 0.061(2) Uani 0.50 1 d P . .
O26 O -0.2489(6) 0.7124(5) 0.1152(5) 0.098(2) Uani 1 1 d . . .
O27 O -0.0154(4) 0.8192(4) 0.2241(5) 0.0812(17) Uani 1 1 d . . .
O28 O 0.7012(5) 0.6705(4) 0.4060(4) 0.0748(15) Uani 1 1 d . . .
O29 O -0.0294(10) -0.1422(10) 0.4028(9) 0.097(4) Uani 0.50 1 d P . .
O30 O 0.0763(8) -0.0103(10) 0.3696(7) 0.077(3) Uani 0.50 1 d P . .
O31 O -0.1471(10) 0.2891(7) 0.2402(7) 0.071(3) Uani 0.50 1 d P A 1
O32 O -0.1634(9) 0.4117(7) 0.4191(8) 0.069(3) Uiso 0.50 1 d P . .
O33 O 0.0811(7) 0.3871(5) 0.5307(6) 0.103(2) Uiso 1 1 d . . .
O34 O -0.0602(6) 0.2805(6) 0.3406(5) 0.099(2) Uani 1 1 d . B 2
O35 O 0.0400(9) 0.2377(7) 0.3284(7) 0.060(2) Uani 0.50 1 d P C 3
C1 C 0.1732(3) 0.1135(3) 0.1789(3) 0.0176(8) Uani 1 1 d . . .
C2 C 0.0674(3) 0.0484(3) 0.1499(3) 0.0174(8) Uani 1 1 d . . .
H2 H 0.0674 -0.0096 0.1784 0.021 Uiso 1 1 calc R . .
C3 C -0.0374(3) 0.0683(3) 0.0798(3) 0.0168(8) Uani 1 1 d . . .
C4 C -0.0344(3) 0.1546(3) 0.0383(3) 0.0179(8) Uani 1 1 d . . .
C5 C 0.0707(3) 0.2214(3) 0.0678(3) 0.0167(8) Uani 1 1 d . . .
C6 C 0.1738(2) 0.19886(16) 0.13778(16) 0.0177(8) Uani 1 1 d . . .
H6 H 0.2465 0.2424 0.1582 0.021 Uiso 1 1 calc R . .
O36 O 0.6538(2) 0.58324(16) 0.59929(16) 0.0342(7) Uani 1 1 d R . .
C10 C -0.2801(2) 0.04441(16) 0.23550(16) 0.0242(9) Uani 1 1 d R . .
C7 C -0.1529(3) -0.0017(3) 0.0478(3) 0.0172(8) Uani 1 1 d . . .
H7A H -0.1344 -0.0642 0.0682 0.021 Uiso 1 1 calc R . .
H7B H -0.1940 -0.0079 -0.0253 0.021 Uiso 1 1 calc R . .
C8 C -0.2356(3) 0.0287(3) 0.0927(3) 0.0177(8) Uani 1 1 d . . .
C9 C -0.2097(4) 0.0171(3) 0.1921(3) 0.0213(8) Uani 1 1 d . . .
H9 H -0.1423 -0.0101 0.2296 0.026 Uiso 1 1 calc R . .
C11 C -0.3815(4) 0.0848(3) 0.1827(3) 0.0215(8) Uani 1 1 d . . .
H11 H -0.4304 0.1027 0.2141 0.026 Uiso 1 1 calc R . .
C12 C -0.4081(3) 0.0976(3) 0.0844(3) 0.0198(8) Uani 1 1 d . . .
C13 C -0.3355(4) 0.0680(3) 0.0399(3) 0.0188(8) Uani 1 1 d . . .
C14 C -0.5112(4) 0.1480(3) 0.0283(3) 0.0222(9) Uani 1 1 d . . .
H14B H -0.5375 0.1318 -0.0438 0.027 Uiso 1 1 calc R . .
H14A H -0.5794 0.1265 0.0461 0.027 Uiso 1 1 calc R . .
C15 C -0.4739(3) 0.2536(3) 0.0525(3) 0.0190(8) Uani 1 1 d . . .
C16 C -0.5015(4) 0.2989(3) 0.1245(3) 0.0203(8) Uani 1 1 d . . .
H16 H -0.5456 0.2633 0.1556 0.024 Uiso 1 1 calc R . .
C17 C -0.4647(4) 0.3954(3) 0.1506(3) 0.0204(8) Uani 1 1 d . . .
C18 C -0.3994(4) 0.4490(3) 0.1060(3) 0.0193(8) Uani 1 1 d . . .
H18 H -0.3756 0.5151 0.1239 0.023 Uiso 1 1 calc R . .
C19 C -0.3690(3) 0.4059(3) 0.0353(3) 0.0192(8) Uani 1 1 d . . .
C20 C -0.4063(3) 0.3081(3) 0.0097(3) 0.0192(8) Uani 1 1 d . . .
C21 C -0.2925(3) 0.4622(3) -0.0093(3) 0.0193(8) Uani 1 1 d . . .
H21A H -0.3007 0.5293 -0.0046 0.023 Uiso 1 1 calc R . .
H21B H -0.3212 0.4395 -0.0802 0.023 Uiso 1 1 calc R . .
C22 C -0.1613(3) 0.4538(3) 0.0430(3) 0.0179(8) Uani 1 1 d . . .
C23 C -0.0956(4) 0.5044(3) 0.1364(3) 0.0193(8) Uani 1 1 d . . .
H23 H -0.1321 0.5453 0.1631 0.023 Uiso 1 1 calc R . .
C24 C 0.0219(4) 0.4953(3) 0.1901(3) 0.0203(8) Uani 1 1 d . . .
C25 C 0.0771(4) 0.4353(3) 0.1530(3) 0.0201(8) Uani 1 1 d . . .
H25 H 0.1578 0.4297 0.1907 0.024 Uiso 1 1 calc R . .
C26 C 0.0152(3) 0.3841(3) 0.0618(3) 0.0175(8) Uani 1 1 d . . .
C27 C -0.1042(3) 0.3954(3) 0.0062(3) 0.0172(8) Uani 1 1 d . . .
C28 C 0.0735(3) 0.3149(3) 0.0236(3) 0.0190(8) Uani 1 1 d . . .
H28A H 0.0317 0.3032 -0.0493 0.023 Uiso 1 1 calc R . .
H28B H 0.1575 0.3434 0.0395 0.023 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Nd1 0.02075(15) 0.01675(15) 0.01452(14) -0.00093(9) 0.00357(10) 0.00308(9)
S1 0.0178(5) 0.0184(5) 0.0163(5) 0.0012(4) 0.0032(4) 0.0031(4)
S2 0.0513(7) 0.0410(7) 0.0224(6) 0.0059(5) 0.0204(5) 0.0145(6)
S3 0.0244(5) 0.0202(5) 0.0217(5) 0.0001(4) 0.0100(4) 0.0044(4)
S4 0.0215(5) 0.0240(5) 0.0198(5) -0.0049(4) 0.0058(4) -0.0004(4)
O1 0.0178(14) 0.0249(16) 0.0297(16) 0.0048(13) 0.0055(12) 0.0009(12)
O2 0.0267(15) 0.0195(15) 0.0262(15) 0.0005(12) 0.0045(13) 0.0095(12)
O3 0.0286(16) 0.0324(17) 0.0166(14) 0.0040(12) 0.0052(12) 0.0028(13)
O4 0.0196(14) 0.0166(14) 0.0241(15) 0.0031(11) 0.0018(12) 0.0013(11)
O5 0.303(11) 0.147(6) 0.062(3) 0.072(4) 0.111(6) 0.177(7)
O6 0.072(3) 0.069(3) 0.039(2) -0.015(2) 0.037(2) -0.017(2)
O7 0.044(2) 0.099(4) 0.030(2) -0.015(2) 0.0138(18) -0.015(2)
O8 0.0218(14) 0.0247(15) 0.0168(14) -0.0002(11) 0.0061(12) 0.0041(12)
O9 0.0388(18) 0.0349(18) 0.0242(16) 0.0060(14) 0.0109(14) 0.0113(15)
O10 0.0276(16) 0.0355(18) 0.0379(18) -0.0060(15) 0.0196(15) 0.0003(14)
O11 0.0396(18) 0.0186(15) 0.0327(17) 0.0007(13) 0.0173(15) 0.0080(13)
O12 0.0351(17) 0.0186(15) 0.0289(16) 0.0019(12) 0.0180(14) 0.0056(13)
O13 0.0279(17) 0.042(2) 0.0348(19) -0.0120(15) 0.0111(15) 0.0045(15)
O14 0.0243(15) 0.0242(16) 0.0265(16) -0.0064(12) 0.0071(13) -0.0039(12)
O15 0.0386(18) 0.0343(18) 0.0217(16) 0.0046(13) 0.0076(14) 0.0005(15)
O16 0.0225(14) 0.0216(15) 0.0176(14) -0.0026(11) 0.0038(12) 0.0022(12)
O17 0.0313(17) 0.0388(19) 0.0345(18) -0.0122(15) 0.0128(15) 0.0001(15)
O18 0.0273(16) 0.0272(16) 0.0230(15) 0.0046(13) 0.0026(13) 0.0068(13)
O19 0.0373(17) 0.0194(15) 0.0287(16) -0.0035(12) 0.0140(14) 0.0032(13)
O20 0.0315(16) 0.0250(16) 0.0302(17) 0.0081(13) 0.0115(14) 0.0065(13)
O21 0.0399(18) 0.0347(18) 0.0169(15) 0.0037(13) 0.0055(14) 0.0037(15)
O22 0.0250(16) 0.0320(17) 0.0277(16) 0.0006(13) 0.0047(13) 0.0025(13)
O23 0.0350(17) 0.0257(16) 0.0235(15) 0.0014(12) 0.0142(13) 0.0105(13)
O24 0.0348(17) 0.0234(16) 0.0273(17) 0.0041(13) 0.0015(14) 0.0082(13)
O25 0.064(6) 0.081(7) 0.060(5) 0.026(5) 0.038(5) 0.040(5)
O26 0.074(4) 0.123(6) 0.098(5) 0.002(4) 0.029(3) 0.039(4)
O27 0.046(3) 0.068(3) 0.136(5) 0.022(3) 0.040(3) 0.016(2)
O28 0.062(3) 0.067(3) 0.086(4) -0.019(3) 0.024(3) 0.007(2)
O29 0.066(7) 0.129(11) 0.069(7) -0.035(7) -0.006(6) 0.038(7)
O30 0.051(5) 0.153(11) 0.044(5) 0.042(6) 0.029(4) 0.035(6)
O31 0.079(7) 0.050(5) 0.056(6) 0.013(4) 0.008(5) -0.021(5)
O34 0.072(4) 0.139(6) 0.070(4) -0.009(4) 0.010(3) 0.023(4)
O35 0.062(6) 0.054(5) 0.071(6) -0.021(5) 0.041(5) -0.005(4)
C1 0.0180(19) 0.0180(19) 0.0148(18) -0.0020(15) 0.0042(16) 0.0048(15)
C2 0.0195(19) 0.0168(19) 0.0165(19) 0.0024(15) 0.0073(16) 0.0048(15)
C3 0.0175(19) 0.0147(19) 0.0180(19) -0.0019(15) 0.0080(16) 0.0010(15)
C4 0.0194(19) 0.019(2) 0.0160(19) 0.0004(15) 0.0071(16) 0.0049(16)
C5 0.0188(18) 0.0147(19) 0.0180(19) 0.0003(15) 0.0086(16) 0.0039(15)
C6 0.0197(19) 0.0156(19) 0.0163(19) -0.0020(15) 0.0070(16) 0.0000(15)
O36 0.0351(18) 0.0368(19) 0.0271(17) 0.0062(14) 0.0080(14) 0.0078(15)
C10 0.031(2) 0.019(2) 0.021(2) 0.0004(16) 0.0108(18) 0.0003(17)
C7 0.0187(19) 0.0146(18) 0.0169(19) -0.0006(15) 0.0062(15) 0.0016(15)
C8 0.0194(19) 0.0122(18) 0.0201(19) -0.0030(15) 0.0085(16) -0.0020(15)
C9 0.024(2) 0.0161(19) 0.020(2) -0.0001(15) 0.0062(17) 0.0006(16)
C11 0.024(2) 0.017(2) 0.026(2) -0.0012(16) 0.0141(18) 0.0006(16)
C12 0.0184(19) 0.0117(18) 0.027(2) -0.0034(16) 0.0081(17) -0.0022(15)
C13 0.0188(19) 0.0149(19) 0.019(2) -0.0021(15) 0.0064(16) -0.0027(15)
C14 0.021(2) 0.016(2) 0.029(2) -0.0023(16) 0.0105(17) -0.0002(16)
C15 0.0177(18) 0.0135(19) 0.023(2) -0.0019(15) 0.0054(16) 0.0023(15)
C16 0.0192(19) 0.020(2) 0.023(2) 0.0022(16) 0.0094(16) 0.0030(16)
C17 0.0187(19) 0.021(2) 0.021(2) 0.0007(16) 0.0065(16) 0.0059(16)
C18 0.0201(19) 0.0137(19) 0.022(2) 0.0010(15) 0.0052(16) 0.0049(15)
C19 0.0142(18) 0.022(2) 0.0184(19) 0.0027(16) 0.0025(16) 0.0041(16)
C20 0.0177(19) 0.018(2) 0.0189(19) -0.0015(15) 0.0045(16) 0.0045(15)
C21 0.0186(19) 0.0180(19) 0.021(2) 0.0046(16) 0.0069(16) 0.0050(15)
C22 0.0173(19) 0.0151(19) 0.020(2) 0.0036(15) 0.0072(16) 0.0009(15)
C23 0.0201(19) 0.0163(19) 0.022(2) 0.0011(16) 0.0088(16) 0.0026(15)
C24 0.0195(19) 0.018(2) 0.020(2) 0.0014(16) 0.0059(16) -0.0008(16)
C25 0.0175(19) 0.018(2) 0.022(2) 0.0042(16) 0.0056(16) 0.0009(15)
C26 0.0177(18) 0.0137(18) 0.021(2) 0.0042(15) 0.0081(16) 0.0010(15)
C27 0.0193(19) 0.0142(18) 0.0162(19) 0.0013(15) 0.0061(16) 0.0007(15)
C28 0.0176(18) 0.017(2) 0.022(2) 0.0037(16) 0.0079(16) 0.0018(15)

_geom_special_details            
; 
All esds (except the esd in the dihedral angle between two l.s. planes) 
are estimated using the full covariance matrix.  The cell esds are taken 
into account individually in the estimation of esds in distances, angles 
and torsion angles; correlations between esds in cell parameters are only 
used when they are defined by crystal symmetry.  An approximate (isotropic) 
treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 O24 2.463(3) . ?
Nd1 O19 2.480(3) . ?
Nd1 O18 2.486(3) . ?
Nd1 O21 2.492(3) . ?
Nd1 O14 2.493(3) . ?
Nd1 O17 2.508(3) . ?
Nd1 O22 2.508(3) . ?
Nd1 O23 2.521(3) . ?
Nd1 O20 2.559(3) . ?
S1 O1 1.451(3) . ?
S1 O3 1.465(3) . ?
S1 O2 1.476(3) . ?
S1 C1 1.764(4) . ?
S2 O5 1.409(5) . ?
S2 O6 1.434(5) . ?
S2 O7 1.473(5) . ?
S2 C10 1.776(2) . ?
S3 O10 1.456(3) . ?
S3 O11 1.459(3) . ?
S3 O9 1.461(3) . ?
S3 C17 1.763(4) . ?
S4 O13 1.450(3) . ?
S4 O15 1.458(3) . ?
S4 O14 1.465(3) . ?
S4 C24 1.766(4) . ?
O4 C4 1.363(5) . ?
O8 C13 1.377(5) . ?
O12 C20 1.359(5) . ?
O16 C27 1.368(5) . ?
C1 C6 1.392(5) . ?
C1 C2 1.396(6) . ?
C2 C3 1.383(6) . ?
C3 C4 1.409(6) . ?
C3 C7 1.516(5) . ?
C4 C5 1.403(6) . ?
C5 C6 1.382(4) . ?
C5 C28 1.521(5) . ?
C10 C9 1.356(5) . ?
C10 C11 1.413(5) . ?
C7 C8 1.522(5) . ?
C8 C13 1.391(6) . ?
C8 C9 1.396(6) . ?
C11 C12 1.382(6) . ?
C12 C13 1.403(6) . ?
C12 C14 1.525(6) . ?
C14 C15 1.513(5) . ?
C15 C16 1.401(6) . ?
C15 C20 1.405(6) . ?
C16 C17 1.390(6) . ?
C17 C18 1.398(6) . ?
C18 C19 1.393(6) . ?
C19 C20 1.407(6) . ?
C19 C21 1.513(6) . ?
C21 C22 1.523(5) . ?
C22 C27 1.394(6) . ?
C22 C23 1.404(6) . ?
C23 C24 1.385(6) . ?
C24 C25 1.393(6) . ?
C25 C26 1.378(6) . ?
C26 C27 1.417(6) . ?
C26 C28 1.521(6) . ?

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
O24 Nd1 O19 137.71(11) . . ?
O24 Nd1 O18 141.33(10) . . ?
O19 Nd1 O18 80.95(10) . . ?
O24 Nd1 O21 72.37(11) . . ?
O19 Nd1 O21 71.78(11) . . ?
O18 Nd1 O21 136.79(11) . . ?
O24 Nd1 O14 70.04(11) . . ?
O19 Nd1 O14 140.98(11) . . ?
O18 Nd1 O14 76.92(10) . . ?
O21 Nd1 O14 104.15(11) . . ?
O24 Nd1 O17 112.57(12) . . ?
O19 Nd1 O17 73.19(11) . . ?
O18 Nd1 O17 72.23(11) . . ?
O21 Nd1 O17 68.19(11) . . ?
O14 Nd1 O17 69.63(11) . . ?
O24 Nd1 O22 70.36(11) . . ?
O19 Nd1 O22 78.47(11) . . ?
O18 Nd1 O22 133.33(11) . . ?
O21 Nd1 O22 73.36(11) . . ?
O14 Nd1 O22 138.98(11) . . ?
O17 Nd1 O22 137.59(11) . . ?
O24 Nd1 O23 71.47(11) . . ?
O19 Nd1 O23 135.37(10) . . ?
O18 Nd1 O23 79.20(10) . . ?
O21 Nd1 O23 142.90(11) . . ?
O14 Nd1 O23 70.76(10) . . ?
O17 Nd1 O23 135.18(11) . . ?
O22 Nd1 O23 86.91(10) . . ?
O24 Nd1 O20 118.73(11) . . ?
O19 Nd1 O20 70.55(10) . . ?
O18 Nd1 O20 67.27(10) . . ?
O21 Nd1 O20 128.99(11) . . ?
O14 Nd1 O20 126.75(10) . . ?
O17 Nd1 O20 128.68(11) . . ?
O22 Nd1 O20 66.47(10) . . ?
O23 Nd1 O20 64.96(10) . . ?
O1 S1 O3 113.36(19) . . ?
O1 S1 O2 112.21(19) . . ?
O3 S1 O2 110.51(19) . . ?
O1 S1 C1 107.06(19) . . ?
O3 S1 C1 108.69(18) . . ?
O2 S1 C1 104.51(18) . . ?
O5 S2 O6 114.1(5) . . ?
O5 S2 O7 112.6(5) . . ?
O6 S2 O7 109.7(3) . . ?
O5 S2 C10 106.6(2) . . ?
O6 S2 C10 108.1(2) . . ?
O7 S2 C10 105.1(2) . . ?
O10 S3 O11 113.2(2) . . ?
O10 S3 O9 112.6(2) . . ?
O11 S3 O9 111.7(2) . . ?
O10 S3 C17 106.34(19) . . ?
O11 S3 C17 105.82(19) . . ?
O9 S3 C17 106.58(19) . . ?
O13 S4 O15 113.3(2) . . ?
O13 S4 O14 112.6(2) . . ?
O15 S4 O14 111.1(2) . . ?
O13 S4 C24 106.6(2) . . ?
O15 S4 C24 105.26(19) . . ?
O14 S4 C24 107.33(18) . . ?
S4 O14 Nd1 148.05(19) . . ?
C6 C1 C2 120.3(3) . . ?
C6 C1 S1 121.2(3) . . ?
C2 C1 S1 118.1(3) . . ?
C3 C2 C1 120.1(4) . . ?
C2 C3 C4 118.7(4) . . ?
C2 C3 C7 120.6(3) . . ?
C4 C3 C7 120.8(3) . . ?
O4 C4 C5 123.1(3) . . ?
O4 C4 C3 115.0(3) . . ?
C5 C4 C3 121.9(4) . . ?
C6 C5 C4 117.7(3) . . ?
C6 C5 C28 120.4(3) . . ?
C4 C5 C28 121.8(3) . . ?
C5 C6 C1 121.3(3) . . ?
C9 C10 C11 121.9(3) . . ?
C9 C10 S2 120.9(2) . . ?
C11 C10 S2 117.3(2) . . ?
C3 C7 C8 111.9(3) . . ?
C13 C8 C9 118.3(4) . . ?
C13 C8 C7 123.3(4) . . ?
C9 C8 C7 118.4(4) . . ?
C10 C9 C8 120.3(4) . . ?
C12 C11 C10 118.7(3) . . ?
C11 C12 C13 119.0(4) . . ?
C11 C12 C14 119.5(4) . . ?
C13 C12 C14 121.3(4) . . ?
O8 C13 C8 123.0(4) . . ?
O8 C13 C12 115.2(4) . . ?
C8 C13 C12 121.8(4) . . ?
C15 C14 C12 110.9(3) . . ?
C16 C15 C20 118.2(4) . . ?
C16 C15 C14 119.3(4) . . ?
C20 C15 C14 122.4(4) . . ?
C17 C16 C15 120.5(4) . . ?
C16 C17 C18 120.7(4) . . ?
C16 C17 S3 117.9(3) . . ?
C18 C17 S3 121.3(3) . . ?
C19 C18 C17 120.2(4) . . ?
C18 C19 C20 118.6(4) . . ?
C18 C19 C21 120.7(4) . . ?
C20 C19 C21 120.7(4) . . ?
O12 C20 C15 121.9(4) . . ?
O12 C20 C19 116.3(4) . . ?
C15 C20 C19 121.8(4) . . ?
C19 C21 C22 111.9(3) . . ?
C27 C22 C23 117.9(4) . . ?
C27 C22 C21 124.1(4) . . ?
C23 C22 C21 117.9(4) . . ?
C24 C23 C22 120.5(4) . . ?
C23 C24 C25 120.8(4) . . ?
C23 C24 S4 120.1(3) . . ?
C25 C24 S4 118.8(3) . . ?
C26 C25 C24 120.3(4) . . ?
C25 C26 C27 118.6(4) . . ?
C25 C26 C28 120.3(4) . . ?
C27 C26 C28 121.1(3) . . ?
O16 C27 C22 123.7(4) . . ?
O16 C27 C26 114.5(3) . . ?
C22 C27 C26 121.8(4) . . ?
C5 C28 C26 112.7(3) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.675
_refine_diff_density_min         -1.802
_refine_diff_density_rms         0.164

#==END