#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:32:37 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179795 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/91/7009173.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7009173
loop_
_publ_author_name
'Bianchi, Antonio'
'Calabi, Luisella'
'Giorgi, Claudia'
'Losi, Pietro'
'Mariani, Palma'
'Paoli, Paola'
'Rossi, Patrizia'
'Valtancoli, Barbara'
'Virtuani, Mario'
_publ_section_title
;
 Thermodynamic and structural properties of Gd3+ complexes with
 functionalized macrocyclic ligands based upon
 1,4,7,10-tetraazacyclododecane
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              697
_journal_paper_doi               10.1039/a909098c
_journal_year                    2000
_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_sum            'C20 H48 Cl4 Gd N8 Na O24'
_chemical_formula_weight         1106.70
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                94.29(9)
_cell_angle_beta                 109.65(8)
_cell_angle_gamma                102.97(6)
_cell_formula_units_Z            2
_cell_length_a                   11.558(6)
_cell_length_b                   13.251(9)
_cell_length_c                   14.713(9)
_cell_measurement_temperature    298
_cell_volume                     2040(3)
_computing_cell_refinement       'CAD4 Enraf Nonius'
_computing_data_collection       'CAD4 Enraf Nonius'
_computing_data_reduction        'CAD4 Enraf Nonius'
_computing_molecular_graphics    'Ortep (Johnson, 1971)'
_computing_publication_material  'Parst93 (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'Sir92 (Altomare et al.)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'ENRAF NONIUS CAD4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7410
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.993
_exptl_absorpt_correction_type   'refdelf (Walker and Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1118
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.391
_refine_diff_density_min         -2.008
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.051
_refine_ls_goodness_of_fit_obs   1.053
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         7111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_restrained_S_obs      1.053
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_obs          0.0496
_refine_ls_shift/esd_max         0.234
_refine_ls_shift/esd_mean        0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0975P)²+4.7667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1390
_refine_ls_wR_factor_obs         0.1306
_reflns_number_observed          6377
_reflns_number_total             7114
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a909098c.txt
_cod_data_source_block           '[Gd(DTMA)H2O](ClO4)3'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0975P)^2^+4.7667P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0975P)^2^+4.7667P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2040.1(21)
_cod_database_code               7009173
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
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_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'
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) . . ?
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) . ?
