# Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 186/1797

data_[Gd(DTMA)H2O](ClO4)3 #NaClO4 3H2O

_audit_creation_method            SHELXL
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_formula_moiety
;
Gd 3+, C20 H40 N8 O4, Na +, (Cl O4 1-)4, (H2 O)4
;
_chemical_formula_structural
;
(Gd (H2 O) (C20 H40 N8 O4)) (Cl O4)3 (Na) (Cl O4) (H2 O)3
;
_chemical_formula_analytical      ?
_chemical_formula_sum             'C20 H48 Cl4 Gd N8 Na O24'
_chemical_formula_weight          1106.70
_chemical_melting_point           ?
_chemical_compound_source         ?

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'
 'Gd'  'Gd'  -0.1653   3.9035
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Na'  'Na'   0.0362   0.0249
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.1484   0.1585
 '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                    11.558(6)
_cell_length_b                    13.251(9)
_cell_length_c                    14.713(9)
_cell_angle_alpha                 94.29(9)
_cell_angle_beta                  109.65(8)
_cell_angle_gamma                 102.97(6)
_cell_volume                      2040.1(21)
_cell_formula_units_Z             2
_cell_measurement_temperature     298
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        'prismatic'
_exptl_crystal_colour             'colourless'
_exptl_crystal_size_max           0.5
_exptl_crystal_size_mid           0.3
_exptl_crystal_size_min           0.2
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.802
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              1118
_exptl_absorpt_coefficient_mu     1.993
_exptl_absorpt_correction_type    'refdelf (Walker and Stuart, 1983)'
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?

_exptl_special_details
;
 ?
;

_diffrn_ambient_temperature       298
_diffrn_radiation_wavelength      0.71069
_diffrn_radiation_type            'MoK\a'
_diffrn_radiation_source          'X-ray tube'
_diffrn_radiation_monochromator   'graphite'
_diffrn_measurement_device        'ENRAF NONIUS CAD4'
_diffrn_measurement_method        '\q/2\q'
_diffrn_standards_number          2
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   60
_diffrn_standards_decay_%         0
_diffrn_reflns_number             7410
_diffrn_reflns_av_R_equivalents   0.0478
_diffrn_reflns_av_sigmaI/netI     0.0308
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          2.70
_diffrn_reflns_theta_max          24.99
_reflns_number_total              7114
_reflns_number_observed           6377
_reflns_observed_criterion        '>2sigma(I)'

_computing_data_collection        'CAD4 Enraf Nonius'
_computing_cell_refinement        'CAD4 Enraf Nonius'
_computing_data_reduction         'CAD4 Enraf Nonius'
_computing_structure_solution     'Sir92 (Altomare et al.)'
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics     'Ortep (Johnson, 1971)'
_computing_publication_material   'Parst93 (Nardelli, 1983)'

_refine_special_details
;
 Refinement on F^2^ for ALL reflections except for 3 with very negative F^2^
 or flagged by the user for potential systematic errors.  Weighted R-factors
 wR and all goodnesses 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 observed criterion
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0975P)^2^+4.7667P] 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     refU
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          7111
_refine_ls_number_parameters      528
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0574
_refine_ls_R_factor_obs           0.0496
_refine_ls_wR_factor_all          0.1390
_refine_ls_wR_factor_obs          0.1306
_refine_ls_goodness_of_fit_all    1.051
_refine_ls_goodness_of_fit_obs    1.053
_refine_ls_restrained_S_all       1.057
_refine_ls_restrained_S_obs       1.053
_refine_ls_shift/esd_max          0.234
_refine_ls_shift/esd_mean         0.013

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
Gd1 Gd 0.21051(2) 0.14968(2) 0.68604(2) 0.02095(12) Uani 1 d . .
O5 O 0.0026(4) 0.0181(3) 0.6192(3) 0.0324(9) Uani 1 d . .
N1 N 0.4287(5) 0.1002(4) 0.7376(4) 0.0299(11) Uani 1 d . .
C1 C 0.5185(6) 0.1663(5) 0.6999(5) 0.0377(15) Uani 1 d . .
H1A H 0.5854(6) 0.1326(5) 0.7019(5) 0.053(4) Uiso 1 calc R .
H1B H 0.5579(6) 0.2334(5) 0.7431(5) 0.053(4) Uiso 1 calc R .
C2 C 0.4574(6) 0.1858(5) 0.5967(5) 0.0337(14) Uani 1 d . .
H2A H 0.5213(6) 0.2306(5) 0.5779(5) 0.053(4) Uiso 1 calc R .
H2B H 0.4237(6) 0.1196(5) 0.5520(5) 0.053(4) Uiso 1 calc R .
N2 N 0.3522(4) 0.2368(4) 0.5891(4) 0.0268(10) Uani 1 d . .
C3 C 0.4087(6) 0.3515(5) 0.6278(5) 0.0333(14) Uani 1 d . .
H3A H 0.4381(6) 0.3852(5) 0.5803(5) 0.053(4) Uiso 1 calc R .
H3B H 0.4821(6) 0.3607(5) 0.6874(5) 0.053(4) Uiso 1 calc R .
C4 C 0.3161(6) 0.4051(5) 0.6492(5) 0.0314(13) Uani 1 d . .
H4A H 0.3578(6) 0.4790(5) 0.6737(5) 0.053(4) Uiso 1 calc R .
H4B H 0.2444(6) 0.3994(5) 0.5892(5) 0.053(4) Uiso 1 calc R .
N3 N 0.2688(5) 0.3572(4) 0.7228(4) 0.0272(10) Uani 1 d . .
C5 C 0.3697(6) 0.3987(5) 0.8214(5) 0.0356(14) Uani 1 d . .
H5A H 0.3710(6) 0.4707(5) 0.8408(5) 0.053(4) Uiso 1 calc R .
H5B H 0.4519(6) 0.3991(5) 0.8175(5) 0.053(4) Uiso 1 calc R .
C6 C 0.3504(7) 0.3361(5) 0.8977(5) 0.0349(14) Uani 1 d . .
H6A H 0.2713(7) 0.3399(5) 0.9054(5) 0.053(4) Uiso 1 calc R .
H6B H 0.4194(7) 0.3660(5) 0.9598(5) 0.053(4) Uiso 1 calc R .
N4 N 0.3459(5) 0.2219(4) 0.8714(4) 0.0294(11) Uani 1 d . .
C7 C 0.4806(6) 0.2151(6) 0.8961(5) 0.041(2) Uani 1 d . .
H7A H 0.5205(6) 0.2213(6) 0.9664(5) 0.053(4) Uiso 1 calc R .
H7B H 0.5275(6) 0.2736(6) 0.8756(5) 0.053(4) Uiso 1 calc R .
C8 C 0.4887(6) 0.1137(6) 0.8477(5) 0.039(2) Uani 1 d . .
H8A H 0.4457(6) 0.0552(6) 0.8707(5) 0.053(4) Uiso 1 calc R .
H8B H 0.5774(6) 0.1132(6) 0.8662(5) 0.053(4) Uiso 1 calc R .
C9 C 0.4000(6) -0.0111(5) 0.6987(5) 0.0363(14) Uani 1 d . .
H9A H 0.3677(6) -0.0532(5) 0.7404(5) 0.053(4) Uiso 1 calc R .
H9B H 0.4776(6) -0.0277(5) 0.6989(5) 0.053(4) Uiso 1 calc R .
C10 C 0.3029(6) -0.0380(5) 0.5961(5) 0.0300(13) Uani 1 d . .
O1 O 0.2208(4) 0.0124(3) 0.5696(3) 0.0303(9) Uani 1 d . .
N5 N 0.3074(6) -0.1148(5) 0.5363(4) 0.0394(13) Uani 1 d . .
H5 H 0.3665(6) -0.1461(5) 0.5577(4) 0.053(4) Uiso 1 calc R .
C11 C 0.2175(8) -0.1498(6) 0.4359(5) 0.048(2) Uani 1 d . .
H11A H 0.2416(28) -0.2036(28) 0.4047(12) 0.053(4) Uiso 1 calc R .
H11B H 0.2185(34) -0.0916(11) 0.4008(11) 0.053(4) Uiso 1 calc R .
H11C H 0.1334(11) -0.1773(35) 0.4361(5) 0.053(4) Uiso 1 calc R .
C12 C 0.2676(6) 0.2209(5) 0.4852(5) 0.0331(14) Uani 1 d . .
H12A H 0.2619(6) 0.1525(5) 0.4529(5) 0.053(4) Uiso 1 calc R .
H12B H 0.3035(6) 0.2737(5) 0.4528(5) 0.053(4) Uiso 1 calc R .
C13 C 0.1358(6) 0.2283(5) 0.4764(5) 0.0305(13) Uani 1 d . .
O2 O 0.0922(4) 0.1992(3) 0.5406(3) 0.0293(9) Uani 1 d . .
N6 N 0.0698(6) 0.2626(5) 0.3991(4) 0.0408(13) Uani 1 d . .
H6 H 0.1052(6) 0.2824(5) 0.3582(4) 0.053(4) Uiso 1 calc R .
C14 C -0.0610(8) 0.2685(8) 0.3796(7) 0.062(2) Uani 1 d . .
H14A H -0.1170(10) 0.1988(8) 0.3624(34) 0.053(4) Uiso 1 calc R .
H14B H -0.0860(18) 0.3066(34) 0.3265(25) 0.053(4) Uiso 1 calc R .
H14C H -0.0659(12) 0.3039(34) 0.4370(13) 0.053(4) Uiso 1 calc R .
C15 C 0.1504(6) 0.3874(5) 0.7173(5) 0.0338(14) Uani 1 d . .
H15A H 0.0999(6) 0.3875(5) 0.6496(5) 0.053(4) Uiso 1 calc R .
H15B H 0.1722(6) 0.4576(5) 0.7533(5) 0.053(4) Uiso 1 calc R .
C16 C 0.0740(6) 0.3097(5) 0.7605(5) 0.0311(13) Uani 1 d . .
O3 O 0.0763(4) 0.2153(3) 0.7504(3) 0.0320(9) Uani 1 d . .
N7 N 0.0040(5) 0.3441(4) 0.8028(4) 0.0389(13) Uani 1 d . .
H7 H 0.0078(5) 0.4099(4) 0.8085(4) 0.053(4) Uiso 1 calc R .
C17 C -0.0792(8) 0.2763(6) 0.8405(7) 0.052(2) Uani 1 d . .
H17A H -0.1629(14) 0.2869(28) 0.8151(28) 0.053(4) Uiso 1 calc R .
H17B H -0.0466(26) 0.2926(27) 0.9106(7) 0.053(4) Uiso 1 calc R .
H17C H -0.0835(38) 0.2044(7) 0.8208(31) 0.053(4) Uiso 1 calc R .
C18 C 0.2861(7) 0.1601(5) 0.9311(5) 0.041(2) Uani 1 d . .
H18A H 0.2214(7) 0.1904(5) 0.9410(5) 0.053(4) Uiso 1 calc R .
H18B H 0.3500(7) 0.1628(5) 0.9947(5) 0.053(4) Uiso 1 calc R .
C19 C 0.2260(6) 0.0469(5) 0.8814(5) 0.0329(14) Uani 1 d . .
O4 O 0.1959(4) 0.0230(3) 0.7922(3) 0.0327(9) Uani 1 d . .
N8 N 0.2053(7) -0.0208(5) 0.9384(4) 0.0464(15) Uani 1 d . .
H8 H 0.2326(7) 0.0012(5) 1.0003(4) 0.053(4) Uiso 1 calc R .
C20 C 0.1384(10) -0.1311(6) 0.9025(7) 0.061(2) Uani 1 d . .
H20A H 0.1250(42) -0.1641(11) 0.9554(10) 0.053(4) Uiso 1 calc R .
H20B H 0.1885(23) -0.1649(10) 0.8765(33) 0.053(4) Uiso 1 calc R .
H20C H 0.0576(22) -0.1370(6) 0.8520(25) 0.053(4) Uiso 1 calc R .
Cl1 Cl 0.5964(2) 0.26517(13) 0.19175(12) 0.0389(4) Uani 1 d . .
O11 O 0.4876(6) 0.3039(6) 0.1499(5) 0.066(2) Uani 1 d . .
O12 O 0.6132(8) 0.2521(6) 0.2887(4) 0.077(2) Uani 1 d . .
O13 O 0.5801(9) 0.1674(5) 0.1354(5) 0.081(2) Uani 1 d . .
O14 O 0.7037(7) 0.3394(7) 0.1880(8) 0.110(3) Uani 1 d . .
Cl2 Cl 0.7467(2) 0.42501(15) 0.56284(14) 0.0488(4) Uani 1 d . .
O21 O 0.6860(7) 0.5079(5) 0.5480(5) 0.072(2) Uani 1 d . .
O22 O 0.6649(8) 0.3348(5) 0.4936(5) 0.084(2) Uani 1 d . .
O23 O 0.7606(10) 0.4014(7) 0.6564(5) 0.103(3) Uani 1 d . .
O24 O 0.8601(10) 0.4531(9) 0.5509(11) 0.154(5) Uani 1 d . .
Cl3 Cl 0.2478(2) 0.48959(15) 0.07340(13) 0.0431(4) Uani 1 d . .
O31 O 0.2134(8) 0.3763(5) 0.0523(5) 0.073(2) Uani 1 d . .
O32 O 0.3093(6) 0.5309(5) 0.0100(5) 0.067(2) Uani 1 d . .
O33 O 0.1334(7) 0.5197(7) 0.0560(7) 0.094(3) Uani 1 d . .
O34 O 0.3290(7) 0.5195(8) 0.1723(5) 0.097(3) Uani 1 d . .
Cl4 Cl 0.2188(2) 0.0508(2) 0.2120(2) 0.0603(6) Uani 1 d . .
O41 O 0.2486(9) -0.0269(7) 0.1629(7) 0.104(3) Uani 1 d . .
O42 O 0.1094(9) 0.0179(10) 0.2311(8) 0.127(4) Uani 1 d . .
O43 O 0.2105(11) 0.1288(7) 0.1520(10) 0.138(4) Uani 1 d . .
O44 O 0.3219(12) 0.0854(14) 0.3043(8) 0.179(7) Uani 1 d . .
Na1 Na 0.3117(3) 0.3108(3) 0.2012(2) 0.0521(7) Uani 1 d . .
O6 O 0.1458(5) 0.3550(5) 0.2484(4) 0.0506(13) Uani 1 d . .
O7 O 0.4408(6) 0.3752(6) 0.3583(5) 0.067(2) Uani 1 d . .
O8 O 0.9302(6) 0.4107(5) 0.1370(5) 0.071(2) Uani 1 d . .

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
Gd1 0.0188(2) 0.0198(2) 0.0243(2) 0.00315(11) 0.00795(11) 0.00520(11)
O5 0.025(2) 0.030(2) 0.038(2) 0.002(2) 0.007(2) 0.007(2)
N1 0.023(2) 0.035(3) 0.032(3) 0.007(2) 0.007(2) 0.013(2)
C1 0.024(3) 0.041(4) 0.049(4) 0.011(3) 0.013(3) 0.010(3)
C2 0.022(3) 0.040(4) 0.046(4) 0.011(3) 0.019(3) 0.010(3)
N2 0.022(2) 0.023(2) 0.037(3) 0.004(2) 0.014(2) 0.002(2)
C3 0.029(3) 0.027(3) 0.045(4) 0.007(3) 0.019(3) 0.000(3)
C4 0.035(3) 0.022(3) 0.037(3) 0.008(2) 0.015(3) 0.002(2)
N3 0.023(2) 0.023(2) 0.031(3) 0.000(2) 0.009(2) 0.001(2)
C5 0.033(3) 0.030(3) 0.040(4) 0.002(3) 0.014(3) 0.002(3)
C6 0.039(4) 0.032(3) 0.027(3) -0.005(3) 0.007(3) 0.006(3)
N4 0.025(3) 0.034(3) 0.029(3) 0.001(2) 0.009(2) 0.009(2)
C7 0.025(3) 0.049(4) 0.039(4) 0.000(3) 0.002(3) 0.011(3)
C8 0.028(3) 0.053(4) 0.031(3) 0.007(3) 0.002(3) 0.016(3)
C9 0.033(3) 0.035(3) 0.045(4) 0.009(3) 0.012(3) 0.017(3)
C10 0.024(3) 0.031(3) 0.040(3) 0.013(3) 0.015(3) 0.009(2)
O1 0.025(2) 0.031(2) 0.038(2) 0.007(2) 0.012(2) 0.012(2)
N5 0.038(3) 0.039(3) 0.045(3) 0.001(3) 0.015(3) 0.022(3)
C11 0.055(5) 0.049(4) 0.041(4) -0.005(3) 0.012(3) 0.028(4)
C12 0.031(3) 0.036(3) 0.035(3) 0.008(3) 0.015(3) 0.010(3)
C13 0.032(3) 0.024(3) 0.035(3) 0.002(2) 0.011(3) 0.007(2)
O2 0.028(2) 0.033(2) 0.030(2) 0.010(2) 0.013(2) 0.008(2)
N6 0.040(3) 0.055(4) 0.033(3) 0.023(3) 0.015(3) 0.015(3)
C14 0.042(4) 0.094(7) 0.059(5) 0.040(5) 0.013(4) 0.033(5)
C15 0.035(3) 0.026(3) 0.047(4) 0.009(3) 0.022(3) 0.010(3)
C16 0.028(3) 0.028(3) 0.034(3) 0.002(3) 0.009(3) 0.005(2)
O3 0.034(2) 0.021(2) 0.042(2) 0.000(2) 0.017(2) 0.006(2)
N7 0.034(3) 0.031(3) 0.058(4) 0.001(3) 0.024(3) 0.014(2)
C17 0.052(5) 0.049(4) 0.069(5) 0.008(4) 0.038(4) 0.013(4)
C18 0.054(4) 0.037(4) 0.034(3) 0.006(3) 0.017(3) 0.012(3)
C19 0.029(3) 0.040(4) 0.033(3) 0.011(3) 0.012(3) 0.012(3)
O4 0.035(2) 0.032(2) 0.032(2) 0.008(2) 0.012(2) 0.008(2)
N8 0.062(4) 0.042(3) 0.035(3) 0.012(3) 0.020(3) 0.009(3)
C20 0.080(6) 0.041(4) 0.070(6) 0.017(4) 0.041(5) 0.009(4)
Cl1 0.0378(8) 0.0411(9) 0.0392(8) 0.0111(7) 0.0114(7) 0.0161(7)
O11 0.047(3) 0.097(5) 0.067(4) 0.024(3) 0.019(3) 0.042(3)
O12 0.113(6) 0.083(5) 0.040(3) 0.015(3) 0.019(3) 0.047(4)
O13 0.141(7) 0.062(4) 0.051(4) 0.014(3) 0.034(4) 0.051(4)
O14 0.056(4) 0.094(6) 0.182(10) 0.059(6) 0.045(5) 0.008(4)
Cl2 0.0506(10) 0.0429(10) 0.0537(11) 0.0037(8) 0.0174(9) 0.0177(8)
O21 0.099(5) 0.050(4) 0.083(5) 0.015(3) 0.038(4) 0.041(4)
O22 0.120(6) 0.051(4) 0.061(4) -0.006(3) 0.001(4) 0.034(4)
O23 0.153(8) 0.106(6) 0.051(4) 0.016(4) 0.016(5) 0.069(6)
O24 0.085(6) 0.140(9) 0.269(16) 0.035(10) 0.101(9) 0.036(6)
Cl3 0.0335(8) 0.0519(10) 0.0441(9) 0.0046(8) 0.0141(7) 0.0129(7)
O31 0.112(6) 0.056(4) 0.070(4) 0.017(3) 0.054(4) 0.023(4)
O32 0.068(4) 0.064(4) 0.076(4) 0.022(3) 0.042(3) 0.004(3)
O33 0.063(4) 0.118(7) 0.129(7) 0.039(5) 0.047(5) 0.055(5)
O34 0.051(4) 0.150(8) 0.053(4) -0.002(4) 0.008(3) -0.022(4)
Cl4 0.0723(14) 0.0464(11) 0.086(2) 0.0157(10) 0.0543(13) 0.0209(10)
O41 0.112(7) 0.089(6) 0.130(7) 0.005(5) 0.059(6) 0.049(5)
O42 0.099(6) 0.190(11) 0.159(9) 0.095(8) 0.100(7) 0.064(7)
O43 0.171(11) 0.083(6) 0.221(12) 0.089(7) 0.122(10) 0.051(7)
O44 0.120(9) 0.296(19) 0.103(8) -0.056(10) 0.043(7) 0.043(10)
Na1 0.048(2) 0.058(2) 0.055(2) 0.0110(15) 0.0239(15) 0.0136(14)
O6 0.049(3) 0.061(3) 0.048(3) 0.016(3) 0.023(3) 0.015(3)
O7 0.051(3) 0.081(4) 0.062(4) 0.006(3) 0.014(3) 0.016(3)
O8 0.062(4) 0.071(4) 0.077(4) 0.017(3) 0.015(3) 0.026(3)

_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
Gd1 O2 2.351(5) . ?
Gd1 O3 2.351(4) . ?
Gd1 O4 2.393(5) . ?
Gd1 O1 2.455(5) . ?
Gd1 O5 2.461(5) . ?
Gd1 N4 2.621(6) . ?
Gd1 N1 2.626(5) . ?
Gd1 N3 2.648(5) . ?
Gd1 N2 2.649(5) . ?
N1 C9 1.462(8) . ?
N1 C1 1.484(8) . ?
N1 C8 1.511(8) . ?
C1 C2 1.514(9) . ?
C2 N2 1.495(8) . ?
N2 C12 1.480(8) . ?
N2 C3 1.496(8) . ?
C3 C4 1.511(9) . ?
C4 N3 1.489(8) . ?
N3 C15 1.488(8) . ?
N3 C5 1.490(8) . ?
C5 C6 1.492(9) . ?
C6 N4 1.518(8) . ?
N4 C18 1.477(9) . ?
N4 C7 1.500(8) . ?
C7 C8 1.510(10) . ?
C9 C10 1.505(9) . ?
C10 O1 1.254(7) . ?
C10 N5 1.316(8) . ?
N5 C11 1.458(9) . ?
C12 C13 1.511(9) . ?
C13 O2 1.257(8) . ?
C13 N6 1.315(8) . ?
N6 C14 1.462(10) . ?
C15 C16 1.520(9) . ?
C16 O3 1.256(7) . ?
C16 N7 1.309(8) . ?
N7 C17 1.444(9) . ?
C18 C19 1.514(10) . ?
C19 O4 1.235(8) . ?
C19 N8 1.310(9) . ?
N8 C20 1.455(10) . ?
Cl1 O12 1.403(6) . ?
Cl1 O14 1.420(7) . ?
Cl1 O13 1.423(7) . ?
Cl1 O11 1.428(6) . ?
O11 Na1 2.413(7) . ?
Cl2 O24 1.353(9) . ?
Cl2 O23 1.398(8) . ?
Cl2 O22 1.422(7) . ?
Cl2 O21 1.424(6) . ?
Cl3 O34 1.409(7) . ?
Cl3 O33 1.414(7) . ?
Cl3 O32 1.423(6) . ?
Cl3 O31 1.445(7) . ?
Cl3 Na1 3.196(5) . ?
O31 Na1 2.429(8) . ?
O34 Na1 2.803(11) . ?
Cl4 O42 1.371(8) . ?
Cl4 O41 1.384(8) . ?
Cl4 O43 1.407(9) . ?
Cl4 O44 1.431(12) . ?
O43 Na1 2.369(11) . ?
Na1 O7 2.261(8) . ?
Na1 O6 2.416(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
O2 Gd1 O3 84.1(2) . . ?
O2 Gd1 O4 142.3(2) . . ?
O3 Gd1 O4 83.7(2) . . ?
O2 Gd1 O1 81.8(2) . . ?
O3 Gd1 O1 145.14(15) . . ?
O4 Gd1 O1 88.3(2) . . ?
O2 Gd1 O5 73.4(2) . . ?
O3 Gd1 O5 74.1(2) . . ?
O4 Gd1 O5 69.0(2) . . ?
O1 Gd1 O5 71.3(2) . . ?
O2 Gd1 N4 142.5(2) . . ?
O3 Gd1 N4 74.0(2) . . ?
O4 Gd1 N4 65.7(2) . . ?
O1 Gd1 N4 132.3(2) . . ?
O5 Gd1 N4 126.5(2) . . ?
O2 Gd1 N1 131.1(2) . . ?
O3 Gd1 N1 142.4(2) . . ?
O4 Gd1 N1 74.5(2) . . ?
O1 Gd1 N1 65.4(2) . . ?
O5 Gd1 N1 123.1(2) . . ?
N4 Gd1 N1 69.2(2) . . ?
O2 Gd1 N3 74.9(2) . . ?
O3 Gd1 N3 66.1(2) . . ?
O4 Gd1 N3 130.4(2) . . ?
O1 Gd1 N3 138.3(2) . . ?
O5 Gd1 N3 130.9(2) . . ?
N4 Gd1 N3 68.5(2) . . ?
N1 Gd1 N3 106.0(2) . . ?
O2 Gd1 N2 66.7(2) . . ?
O3 Gd1 N2 130.7(2) . . ?
O4 Gd1 N2 142.6(2) . . ?
O1 Gd1 N2 70.9(2) . . ?
O5 Gd1 N2 127.8(2) . . ?
N4 Gd1 N2 105.6(2) . . ?
N1 Gd1 N2 68.6(2) . . ?
N3 Gd1 N2 68.3(2) . . ?
C9 N1 C1 111.5(5) . . ?
C9 N1 C8 107.9(5) . . ?
C1 N1 C8 109.1(5) . . ?
C9 N1 Gd1 106.7(4) . . ?
C1 N1 Gd1 111.1(4) . . ?
C8 N1 Gd1 110.4(4) . . ?
N1 C1 C2 114.3(5) . . ?
N2 C2 C1 111.0(5) . . ?
C12 N2 C2 109.1(5) . . ?
C12 N2 C3 110.0(5) . . ?
C2 N2 C3 109.0(5) . . ?
C12 N2 Gd1 107.0(3) . . ?
C2 N2 Gd1 111.1(4) . . ?
C3 N2 Gd1 110.6(4) . . ?
N2 C3 C4 113.2(5) . . ?
N3 C4 C3 111.3(5) . . ?
C15 N3 C4 108.6(5) . . ?
C15 N3 C5 110.3(5) . . ?
C4 N3 C5 107.9(5) . . ?
C15 N3 Gd1 107.5(3) . . ?
C4 N3 Gd1 111.4(4) . . ?
C5 N3 Gd1 111.0(4) . . ?
N3 C5 C6 113.0(5) . . ?
C5 C6 N4 111.7(5) . . ?
C18 N4 C7 110.0(5) . . ?
C18 N4 C6 107.9(5) . . ?
C7 N4 C6 107.6(5) . . ?
C18 N4 Gd1 108.7(4) . . ?
C7 N4 Gd1 111.0(4) . . ?
C6 N4 Gd1 111.5(4) . . ?
N4 C7 C8 112.7(5) . . ?
C7 C8 N1 111.4(5) . . ?
N1 C9 C10 111.3(5) . . ?
O1 C10 N5 121.8(6) . . ?
O1 C10 C9 120.0(6) . . ?
N5 C10 C9 118.2(5) . . ?
C10 O1 Gd1 120.5(4) . . ?
C10 N5 C11 123.6(6) . . ?
N2 C12 C13 111.0(5) . . ?
O2 C13 N6 122.8(6) . . ?
O2 C13 C12 119.5(5) . . ?
N6 C13 C12 117.7(6) . . ?
C13 O2 Gd1 124.3(4) . . ?
C13 N6 C14 123.0(6) . . ?
N3 C15 C16 109.4(5) . . ?
O3 C16 N7 123.0(6) . . ?
O3 C16 C15 119.1(5) . . ?
N7 C16 C15 117.8(6) . . ?
C16 O3 Gd1 125.0(4) . . ?
C16 N7 C17 122.9(6) . . ?
N4 C18 C19 110.8(5) . . ?
O4 C19 N8 123.6(7) . . ?
O4 C19 C18 120.7(6) . . ?
N8 C19 C18 115.7(6) . . ?
C19 O4 Gd1 123.2(4) . . ?
C19 N8 C20 123.5(7) . . ?
O12 Cl1 O14 110.6(6) . . ?
O12 Cl1 O13 109.8(4) . . ?
O14 Cl1 O13 109.1(6) . . ?
O12 Cl1 O11 110.5(4) . . ?
O14 Cl1 O11 107.4(5) . . ?
O13 Cl1 O11 109.5(5) . . ?
Cl1 O11 Na1 131.2(4) . . ?
O24 Cl2 O23 112.0(8) . . ?
O24 Cl2 O22 110.3(7) . . ?
O23 Cl2 O22 107.9(5) . . ?
O24 Cl2 O21 110.1(6) . . ?
O23 Cl2 O21 108.3(5) . . ?
O22 Cl2 O21 108.0(4) . . ?
O34 Cl3 O33 111.5(5) . . ?
O34 Cl3 O32 111.6(4) . . ?
O33 Cl3 O32 110.4(5) . . ?
O34 Cl3 O31 107.2(5) . . ?
O33 Cl3 O31 107.0(5) . . ?
O32 Cl3 O31 109.0(4) . . ?
O34 Cl3 Na1 61.2(4) . . ?
O33 Cl3 Na1 121.7(4) . . ?
O32 Cl3 Na1 126.4(3) . . ?
O31 Cl3 Na1 46.1(3) . . ?
Cl3 O31 Na1 108.5(4) . . ?
Cl3 O34 Na1 92.7(5) . . ?
O42 Cl4 O41 114.7(7) . . ?
O42 Cl4 O43 111.6(6) . . ?
O41 Cl4 O43 104.7(7) . . ?
O42 Cl4 O44 107.2(7) . . ?
O41 Cl4 O44 105.8(7) . . ?
O43 Cl4 O44 112.8(9) . . ?
Cl4 O43 Na1 126.8(8) . . ?
O7 Na1 O43 120.4(4) . . ?
O7 Na1 O11 93.0(3) . . ?
O43 Na1 O11 94.8(3) . . ?
O7 Na1 O6 85.7(2) . . ?
O43 Na1 O6 96.0(3) . . ?
O11 Na1 O6 168.2(3) . . ?
O7 Na1 O31 138.6(3) . . ?
O43 Na1 O31 100.5(4) . . ?
O11 Na1 O31 89.1(3) . . ?
O6 Na1 O31 84.2(2) . . ?
O7 Na1 O34 87.1(3) . . ?
O43 Na1 O34 151.0(4) . . ?
O11 Na1 O34 92.4(3) . . ?
O6 Na1 O34 75.8(2) . . ?
O31 Na1 O34 51.5(2) . . ?
O7 Na1 Cl3 113.2(2) . . ?
O43 Na1 Cl3 125.5(3) . . ?
O11 Na1 Cl3 91.3(2) . . ?
O6 Na1 Cl3 78.5(2) . . ?
O31 Na1 Cl3 25.4(2) . . ?
O34 Na1 Cl3 26.13(15) . . ?

_refine_diff_density_max    2.391
_refine_diff_density_min   -2.008
_refine_diff_density_rms    0.160