#------------------------------------------------------------------------------
#$Date: 2015-12-07 22:22:16 +0200 (Mon, 07 Dec 2015) $
#$Revision: 170873 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/75/7037572.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_7037572
loop_
_publ_author_name
'Holmberg, Rebecca J.'
'Ho, Le Tuan Anh'
'Ungur, Liviu'
'Korobkov, Ilia'
'Chibotaru, Liviu F.'
'Murugesu, Muralee'
_publ_section_title
;
 Observation of unusual slow-relaxation of the magnetisation in a Gd-EDTA
 chelate.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20321
_journal_page_last               20325
_journal_paper_doi               10.1039/c5dt04072h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C10 H28 Gd N2 Na O16'
_chemical_formula_weight         612.58
_chemical_name_systematic        Gd-EDTA
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-02-10 deposited with the CCDC.
2015-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.7327(13)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.0641(4)
_cell_length_b                   19.3270(6)
_cell_length_c                   18.6758(6)
_cell_measurement_reflns_used    9158
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.40
_cell_volume                     4123.8(2)
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_collection       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29817
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.344
_diffrn_reflns_theta_min         2.071
_exptl_absorpt_coefficient_mu    3.319
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2440
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details
; 
 Flack x determined using 4416 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.577(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         9608
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0371P)²+7.0108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0577
_reflns_Friedel_coverage         0.918
_reflns_friedel_fraction_full    0.915
_reflns_friedel_fraction_max     0.919
_reflns_number_gt                9577
_reflns_number_total             9608
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04072h2.cif
_cod_data_source_block           mm399
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_database_code               7037572
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.503
_shelx_estimated_absorpt_t_max   0.619
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Gd1 Gd 0.06729(3) 0.54123(2) 0.72037(2) 0.00912(12) Uani 1 1 d . .
Gd2 Gd 0.38201(2) 0.29342(2) 0.84122(2) 0.00909(12) Uani 1 1 d . .
Na1 Na 0.3985(4) 0.4830(2) 0.7588(3) 0.0220(9) Uani 1 1 d . .
Na2 Na 0.6703(4) 0.2412(2) 0.7913(3) 0.0254(10) Uani 1 1 d . .
O1 O -0.1068(6) 0.6067(3) 0.7023(4) 0.0127(14) Uani 1 1 d . .
O2 O -0.2959(7) 0.6155(4) 0.6905(6) 0.0246(19) Uani 1 1 d . .
O3 O 0.0854(6) 0.4198(3) 0.6918(4) 0.0136(13) Uani 1 1 d . .
O4 O 0.0199(7) 0.3116(4) 0.6792(6) 0.0261(18) Uani 1 1 d . .
O5 O 0.1276(7) 0.6531(4) 0.6915(5) 0.0176(14) Uani 1 1 d . .
O6 O 0.1666(8) 0.7238(5) 0.6083(6) 0.036(2) Uani 1 1 d . .
O7 O 0.2212(6) 0.5267(4) 0.6638(5) 0.0145(13) Uani 1 1 d . .
O8 O 0.2822(7) 0.5176(6) 0.5628(5) 0.032(2) Uani 1 1 d . .
O9 O -0.0100(7) 0.4879(4) 0.8111(5) 0.0183(16) Uani 1 1 d . .
H9C H 0.0402 0.4532 0.8410 0.027 Uiso 1 1 d R U
H9D H -0.0491 0.5147 0.8425 0.027 Uiso 1 1 d R U
O10 O 0.2392(6) 0.4935(3) 0.8160(4) 0.0131(14) Uani 1 1 d . .
H10A H 0.2331 0.4452 0.8251 0.020 Uiso 1 1 d R U
H10B H 0.2772 0.5186 0.8649 0.020 Uiso 1 1 d R U
O11 O 0.1141(6) 0.6224(3) 0.8317(5) 0.0153(14) Uani 1 1 d . .
H11C H 0.0483 0.6419 0.8425 0.023 Uiso 1 1 d R U
H11D H 0.1692 0.6008 0.8786 0.023 Uiso 1 1 d R U
O12 O 0.4291(7) 0.1730(4) 0.8697(5) 0.0196(16) Uani 1 1 d . .
O13 O 0.3818(7) 0.0651(4) 0.8897(6) 0.0241(16) Uani 1 1 d . .
O14 O 0.2261(6) 0.3584(4) 0.8590(5) 0.0167(16) Uani 1 1 d . .
O15 O 0.0483(8) 0.3640(4) 0.8727(6) 0.0234(18) Uani 1 1 d . .
O16 O 0.5918(7) 0.2806(4) 0.8938(5) 0.0173(15) Uani 1 1 d . .
O17 O 0.7538(7) 0.2722(5) 0.9907(5) 0.0242(17) Uani 1 1 d . .
O18 O 0.4645(6) 0.4052(4) 0.8632(5) 0.0173(14) Uani 1 1 d . .
O19 O 0.5860(9) 0.4771(6) 0.9429(6) 0.040(2) Uani 1 1 d . .
O20 O 0.2115(7) 0.2390(4) 0.7541(5) 0.0189(16) Uani 1 1 d . .
H20A H 0.2216 0.2009 0.7241 0.028 Uiso 1 1 d R U
H20B H 0.1448 0.2690 0.7242 0.028 Uiso 1 1 d R U
O21 O 0.4519(6) 0.2425(3) 0.7418(5) 0.0157(15) Uani 1 1 d . .
H21A H 0.4259 0.1960 0.7289 0.023 Uiso 1 1 d R U
H21B H 0.4412 0.2706 0.6948 0.023 Uiso 1 1 d R U
O22 O 0.3064(6) 0.3698(3) 0.7246(6) 0.0154(12) Uani 1 1 d . .
H22A H 0.2265 0.3841 0.7095 0.023 Uiso 1 1 d R U
H22B H 0.3273 0.3523 0.6798 0.023 Uiso 1 1 d R U
O23 O 0.4913(10) 0.4878(8) 0.6644(8) 0.076(4) Uani 1 1 d . .
H23A H 0.5182 0.5344 0.6646 0.114 Uiso 1 1 d R U
H23B H 0.5372 0.4559 0.6420 0.114 Uiso 1 1 d R U
O24 O 0.4816(10) 0.5918(5) 0.7892(8) 0.075(4) Uani 1 1 d . .
H24A H 0.5451 0.5872 0.8353 0.112 Uiso 1 1 d R U
H24B H 0.4798 0.6398 0.7682 0.112 Uiso 1 1 d R U
O25 O 0.6548(11) 0.3562(4) 0.7486(5) 0.052(2) Uani 1 1 d . .
H25A H 0.6222 0.3694 0.6967 0.079 Uiso 1 1 d R U
H25B H 0.6589 0.3973 0.7824 0.079 Uiso 1 1 d R U
O26 O 0.8589(7) 0.2605(5) 0.8848(5) 0.0315(17) Uani 1 1 d . .
H26A H 0.8258 0.2770 0.9218 0.047 Uiso 1 1 d R U
H26B H 0.9418 0.2770 0.8969 0.047 Uiso 1 1 d R U
O27 O 0.5764(8) 0.3563(5) 0.5817(6) 0.050(2) Uani 1 1 d . .
H27A H 0.5776 0.3498 0.5260 0.075 Uiso 1 1 d R U
H27B H 0.6132 0.3126 0.6079 0.075 Uiso 1 1 d R U
O28 O -0.1123(12) 0.2138(5) 0.7251(8) 0.056(3) Uani 1 1 d . .
H28A H -0.1849 0.2243 0.6873 0.085 Uiso 1 1 d R U
H28B H -0.0603 0.2557 0.7363 0.085 Uiso 1 1 d R U
O29 O 0.8715(7) 0.1879(4) 1.1094(5) 0.0272(17) Uani 1 1 d . .
H29A H 0.8240 0.2138 1.0671 0.041 Uiso 1 1 d R U
H29B H 0.9352 0.1631 1.0957 0.041 Uiso 1 1 d R U
O30 O 0.1771(11) -0.0142(6) 0.8274(7) 0.052(3) Uani 1 1 d . .
H30A H 0.2469 0.0127 0.8376 0.078 Uiso 1 1 d R U
H30B H 0.1532 -0.0182 0.8742 0.078 Uiso 1 1 d R U
O31 O 0.2834(7) 0.5615(4) 0.9459(5) 0.0234(16) Uani 1 1 d . .
H31A H 0.2794 0.5352 0.9885 0.035 Uiso 1 1 d R U
H31B H 0.3619 0.5844 0.9576 0.035 Uiso 1 1 d R U
O32 O 0.4674(7) 0.6338(4) 0.9312(6) 0.0451(18) Uani 1 1 d . .
H32A H 0.4266 0.6767 0.9174 0.068 Uiso 1 1 d R U
H32B H 0.5038 0.6196 0.8919 0.068 Uiso 1 1 d R U
N1 N -0.1299(8) 0.4744(5) 0.6462(6) 0.0137(16) Uani 1 1 d . .
N2 N 0.0006(7) 0.5671(4) 0.5734(5) 0.0152(17) Uani 1 1 d . .
N3 N 0.2651(8) 0.2276(5) 0.9209(6) 0.0134(17) Uani 1 1 d . .
N4 N 0.4617(7) 0.3231(4) 0.9854(5) 0.0145(16) Uani 1 1 d . .
C1 C -0.1463(8) 0.4755(5) 0.5641(6) 0.0167(18) Uani 1 1 d . .
H1A H -0.0931 0.4412 0.5530 0.020 Uiso 1 1 calc R U
H1B H -0.2276 0.4615 0.5359 0.020 Uiso 1 1 calc R U
C2 C -0.1231(10) 0.5448(5) 0.5370(8) 0.019(2) Uani 1 1 d . .
H2A H -0.1761 0.5792 0.5482 0.023 Uiso 1 1 calc R U
H2B H -0.1405 0.5433 0.4815 0.023 Uiso 1 1 calc R U
C3 C -0.2274(9) 0.5080(5) 0.6632(7) 0.017(2) Uani 1 1 d . .
H3A H -0.2445 0.4816 0.7039 0.021 Uiso 1 1 calc R U
H3B H -0.2976 0.5054 0.6177 0.021 Uiso 1 1 calc R U
C4 C -0.2070(8) 0.5823(5) 0.6873(6) 0.0129(18) Uani 1 1 d . .
C5 C -0.1169(9) 0.4016(5) 0.6722(7) 0.017(2) Uani 1 1 d . .
H5A H -0.1750 0.3725 0.6348 0.021 Uiso 1 1 calc R U
H5B H -0.1327 0.3982 0.7209 0.021 Uiso 1 1 calc R U
C6 C 0.0052(8) 0.3750(4) 0.6819(6) 0.0137(18) Uani 1 1 d . .
C7 C 0.0121(10) 0.6422(5) 0.5631(6) 0.0193(19) Uani 1 1 d . .
H7A H -0.0621 0.6652 0.5612 0.023 Uiso 1 1 calc R U
H7B H 0.0251 0.6503 0.5140 0.023 Uiso 1 1 calc R U
C8 C 0.1122(9) 0.6746(5) 0.6260(7) 0.018(2) Uani 1 1 d . .
C9 C 0.0794(12) 0.5298(8) 0.5409(9) 0.025(3) Uani 1 1 d . .
H9A H 0.0780 0.5530 0.4934 0.030 Uiso 1 1 calc R U
H9B H 0.0493 0.4822 0.5280 0.030 Uiso 1 1 calc R U
C10 C 0.2038(8) 0.5258(5) 0.5922(7) 0.0151(17) Uani 1 1 d . .
C11 C 0.3316(9) 0.2311(5) 1.0019(6) 0.0181(19) Uani 1 1 d . .
H11A H 0.3962 0.1971 1.0134 0.022 Uiso 1 1 calc R U
H11B H 0.2795 0.2180 1.0312 0.022 Uiso 1 1 calc R U
C12 C 0.3817(10) 0.3014(5) 1.0270(7) 0.014(2) Uani 1 1 d . .
H12A H 0.3173 0.3354 1.0181 0.017 Uiso 1 1 calc R U
H12B H 0.4250 0.3004 1.0819 0.017 Uiso 1 1 calc R U
C13 C 0.2529(9) 0.1547(5) 0.8974(6) 0.0131(17) Uani 1 1 d . .
H13A H 0.1876 0.1500 0.8494 0.016 Uiso 1 1 calc R U
H13B H 0.2341 0.1265 0.9363 0.016 Uiso 1 1 calc R U
C14 C 0.3645(9) 0.1281(5) 0.8868(7) 0.016(2) Uani 1 1 d . .
C15 C 0.1474(10) 0.2586(5) 0.9055(7) 0.019(2) Uani 1 1 d . .
H15A H 0.1259 0.2569 0.9523 0.022 Uiso 1 1 calc R U
H15B H 0.0898 0.2303 0.8669 0.022 Uiso 1 1 calc R U
C16 C 0.1391(10) 0.3338(5) 0.8776(6) 0.0162(19) Uani 1 1 d . .
C17 C 0.5770(12) 0.2859(6) 1.0182(9) 0.020(3) Uani 1 1 d . .
H17A H 0.5620 0.2389 1.0341 0.024 Uiso 1 1 calc R U
H17B H 0.6253 0.3110 1.0637 0.024 Uiso 1 1 calc R U
C18 C 0.6457(8) 0.2799(5) 0.9620(7) 0.0162(19) Uani 1 1 d . .
C19 C 0.4812(11) 0.3984(5) 0.9926(7) 0.024(2) Uani 1 1 d . .
H19A H 0.5434 0.4081 1.0410 0.029 Uiso 1 1 calc R U
H19B H 0.4086 0.4211 0.9945 0.029 Uiso 1 1 calc R U
C20 C 0.5158(9) 0.4297(5) 0.9291(7) 0.020(2) Uani 1 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'
Na Na 0.0362 0.0249 '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'
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
O1 Gd1 O5 78.9(3) . .
O1 Gd1 O9 78.7(3) . .
O5 Gd1 O9 139.2(3) . .
O1 Gd1 O7 139.7(3) . .
O5 Gd1 O7 71.1(3) . .
O9 Gd1 O7 141.1(3) . .
O1 Gd1 O3 128.2(2) . .
O5 Gd1 O3 139.9(3) . .
O9 Gd1 O3 79.9(3) . .
O7 Gd1 O3 70.0(3) . .
O1 Gd1 O10 143.8(2) . .
O5 Gd1 O10 104.9(3) . .
O9 Gd1 O10 75.7(3) . .
O7 Gd1 O10 71.7(3) . .
O3 Gd1 O10 71.4(2) . .
O1 Gd1 O11 74.9(2) . .
O5 Gd1 O11 67.7(3) . .
O9 Gd1 O11 73.8(3) . .
O7 Gd1 O11 115.5(3) . .
O3 Gd1 O11 140.3(2) . .
O10 Gd1 O11 73.7(2) . .
O1 Gd1 N2 78.0(3) . .
O5 Gd1 N2 67.0(3) . .
O9 Gd1 N2 138.7(3) . .
O7 Gd1 N2 65.8(3) . .
O3 Gd1 N2 88.5(2) . .
O10 Gd1 N2 137.2(3) . .
O11 Gd1 N2 130.6(2) . .
O1 Gd1 N1 65.5(3) . .
O5 Gd1 N1 127.2(3) . .
O9 Gd1 N1 71.1(3) . .
O7 Gd1 N1 113.3(3) . .
O3 Gd1 N1 63.1(3) . .
O10 Gd1 N1 127.0(3) . .
O11 Gd1 N1 130.9(3) . .
N2 Gd1 N1 68.3(3) . .
O1 Gd1 Na1 164.26(18) . .
O5 Gd1 Na1 86.3(2) . .
O9 Gd1 Na1 110.1(2) . .
O7 Gd1 Na1 35.4(2) . .
O3 Gd1 Na1 67.15(18) . .
O10 Gd1 Na1 36.43(18) . .
O11 Gd1 Na1 94.65(18) . .
N2 Gd1 Na1 101.1(2) . .
N1 Gd1 Na1 129.1(2) . .
O1 Gd1 Na2 73.15(18) . 3_455
O5 Gd1 Na2 31.7(2) . 3_455
O9 Gd1 Na2 108.5(2) . 3_455
O7 Gd1 Na2 93.1(2) . 3_455
O3 Gd1 Na2 158.59(18) . 3_455
O10 Gd1 Na2 91.20(18) . 3_455
O11 Gd1 Na2 36.01(18) . 3_455
N2 Gd1 Na2 96.62(17) . 3_455
N1 Gd1 Na2 138.0(2) . 3_455
Na1 Gd1 Na2 91.44(9) . 3_455
O18 Gd2 O14 78.5(3) . .
O18 Gd2 O20 137.4(3) . .
O14 Gd2 O20 77.4(3) . .
O18 Gd2 O12 142.0(3) . .
O14 Gd2 O12 128.3(2) . .
O20 Gd2 O12 79.5(3) . .
O18 Gd2 O16 72.2(3) . .
O14 Gd2 O16 140.5(3) . .
O20 Gd2 O16 141.6(3) . .
O12 Gd2 O16 70.7(3) . .
O18 Gd2 O21 105.6(3) . .
O14 Gd2 O21 142.4(3) . .
O20 Gd2 O21 75.1(3) . .
O12 Gd2 O21 70.7(3) . .
O16 Gd2 O21 72.5(3) . .
O18 Gd2 O22 68.5(3) . .
O14 Gd2 O22 74.4(3) . .
O20 Gd2 O22 71.5(3) . .
O12 Gd2 O22 137.9(3) . .
O16 Gd2 O22 116.6(3) . .
O21 Gd2 O22 72.8(2) . .
O18 Gd2 N4 67.9(3) . .
O14 Gd2 N4 77.6(3) . .
O20 Gd2 N4 137.8(3) . .
O12 Gd2 N4 90.1(3) . .
O16 Gd2 N4 67.3(3) . .
O21 Gd2 N4 139.3(3) . .
O22 Gd2 N4 131.7(2) . .
O18 Gd2 N3 127.3(3) . .
O14 Gd2 N3 65.8(3) . .
O20 Gd2 N3 71.4(3) . .
O12 Gd2 N3 63.1(3) . .
O16 Gd2 N3 113.3(3) . .
O21 Gd2 N3 126.5(3) . .
O22 Gd2 N3 130.0(3) . .
N4 Gd2 N3 67.5(3) . .
O18 Gd2 Na1 32.7(2) . .
O14 Gd2 Na1 73.10(19) . .
O20 Gd2 Na1 106.0(2) . .
O12 Gd2 Na1 158.4(2) . .
O16 Gd2 Na1 94.3(2) . .
O21 Gd2 Na1 90.27(18) . .
O22 Gd2 Na1 35.77(19) . .
N4 Gd2 Na1 98.49(18) . .
N3 Gd2 Na1 138.5(2) . .
O18 Gd2 Na2 85.53(19) . .
O14 Gd2 Na2 162.25(18) . .
O20 Gd2 Na2 110.4(2) . .
O12 Gd2 Na2 69.38(19) . .
O16 Gd2 Na2 36.3(2) . .
O21 Gd2 Na2 36.47(19) . .
O22 Gd2 Na2 92.69(17) . .
N4 Gd2 Na2 103.60(19) . .
N3 Gd2 Na2 131.3(2) . .
Na1 Gd2 Na2 89.27(10) . .
O24 Na1 O23 82.9(6) . .
O24 Na1 O18 111.5(4) . .
O23 Na1 O18 121.2(4) . .
O24 Na1 O22 178.5(4) . .
O23 Na1 O22 97.2(5) . .
O18 Na1 O22 69.7(3) . .
O24 Na1 O7 94.2(4) . .
O23 Na1 O7 87.6(4) . .
O18 Na1 O7 142.5(3) . .
O22 Na1 O7 84.3(3) . .
O24 Na1 O10 98.8(4) . .
O23 Na1 O10 158.2(4) . .
O18 Na1 O10 78.6(3) . .
O22 Na1 O10 80.6(3) . .
O7 Na1 O10 70.6(3) . .
O24 Na1 Gd1 96.8(3) . .
O23 Na1 Gd1 122.6(3) . .
O18 Na1 Gd1 112.1(2) . .
O22 Na1 Gd1 81.96(19) . .
O7 Na1 Gd1 35.02(19) . .
O10 Na1 Gd1 35.63(18) . .
O24 Na1 Gd2 143.7(4) . .
O23 Na1 Gd2 114.5(4) . .
O18 Na1 Gd2 32.25(19) . .
O22 Na1 Gd2 37.5(2) . .
O7 Na1 Gd2 117.0(2) . .
O10 Na1 Gd2 76.65(19) . .
Gd1 Na1 Gd2 99.02(10) . .
O25 Na2 O26 93.0(4) . .
O25 Na2 O5 115.1(4) . 3_545
O26 Na2 O5 125.2(4) . 3_545
O25 Na2 O21 84.5(4) . .
O26 Na2 O21 154.8(4) . .
O5 Na2 O21 77.7(3) 3_545 .
O25 Na2 O16 87.9(3) . .
O26 Na2 O16 84.3(3) . .
O5 Na2 O16 138.7(3) 3_545 .
O21 Na2 O16 70.6(3) . .
O25 Na2 O11 160.7(4) . 3_545
O26 Na2 O11 101.7(3) . 3_545
O5 Na2 O11 66.0(3) 3_545 3_545
O21 Na2 O11 76.8(3) . 3_545
O16 Na2 O11 81.3(3) . 3_545
O25 Na2 Gd2 82.0(3) . .
O26 Na2 Gd2 118.7(3) . .
O5 Na2 Gd2 111.4(2) 3_545 .
O21 Na2 Gd2 36.11(19) . .
O16 Na2 Gd2 34.77(19) . .
O11 Na2 Gd2 80.01(19) 3_545 .
O25 Na2 Gd1 142.2(3) . 3_545
O26 Na2 Gd1 119.5(3) . 3_545
O5 Na2 Gd1 30.90(19) 3_545 3_545
O21 Na2 Gd1 73.66(18) . 3_545
O16 Na2 Gd1 112.3(2) . 3_545
O11 Na2 Gd1 35.1(2) 3_545 3_545
Gd2 Na2 Gd1 96.65(10) . 3_545
C4 O1 Gd1 125.5(6) . .
C6 O3 Gd1 125.0(6) . .
C8 O5 Gd1 124.1(7) . .
C8 O5 Na2 116.3(6) . 3_455
Gd1 O5 Na2 117.4(3) . 3_455
C10 O7 Gd1 124.2(6) . .
C10 O7 Na1 124.1(6) . .
Gd1 O7 Na1 109.6(3) . .
Gd1 O10 Na1 107.9(3) . .
Gd1 O11 Na2 108.9(3) . 3_455
C14 O12 Gd2 126.3(6) . .
C16 O14 Gd2 126.1(6) . .
C18 O16 Gd2 123.9(7) . .
C18 O16 Na2 125.6(7) . .
Gd2 O16 Na2 108.9(3) . .
C20 O18 Gd2 123.6(7) . .
C20 O18 Na1 119.0(7) . .
Gd2 O18 Na1 115.0(3) . .
Gd2 O21 Na2 107.4(3) . .
Na1 O22 Gd2 106.7(4) . .
C3 N1 C5 111.0(9) . .
C3 N1 C1 111.6(9) . .
C5 N1 C1 108.5(9) . .
C3 N1 Gd1 108.5(6) . .
C5 N1 Gd1 107.9(6) . .
C1 N1 Gd1 109.3(6) . .
C9 N2 C7 109.2(10) . .
C9 N2 C2 110.8(9) . .
C7 N2 C2 110.3(8) . .
C9 N2 Gd1 108.3(7) . .
C7 N2 Gd1 108.1(6) . .
C2 N2 Gd1 110.1(7) . .
C11 N3 C13 108.8(8) . .
C11 N3 C15 110.7(9) . .
C13 N3 C15 109.4(8) . .
C11 N3 Gd2 109.8(6) . .
C13 N3 Gd2 108.1(6) . .
C15 N3 Gd2 110.0(6) . .
C19 N4 C12 110.2(8) . .
C19 N4 C17 109.5(9) . .
C12 N4 C17 108.8(9) . .
C19 N4 Gd2 107.8(7) . .
C12 N4 Gd2 113.0(6) . .
C17 N4 Gd2 107.4(7) . .
C2 C1 N1 112.7(9) . .
C1 C2 N2 112.1(9) . .
N1 C3 C4 115.0(9) . .
O1 C4 O2 125.1(9) . .
O1 C4 C3 118.9(8) . .
O2 C4 C3 116.0(9) . .
N1 C5 C6 111.0(8) . .
O4 C6 O3 124.6(9) . .
O4 C6 C5 118.4(9) . .
O3 C6 C5 116.9(8) . .
N2 C7 C8 112.8(8) . .
O5 C8 O6 125.7(11) . .
O5 C8 C7 116.8(9) . .
O6 C8 C7 117.3(10) . .
N2 C9 C10 114.1(11) . .
O8 C10 O7 124.5(10) . .
O8 C10 C9 118.1(11) . .
O7 C10 C9 117.3(9) . .
N3 C11 C12 113.3(9) . .
N4 C12 C11 111.1(9) . .
N3 C13 C14 110.9(8) . .
O13 C14 O12 125.0(10) . .
O13 C14 C13 118.3(9) . .
O12 C14 C13 116.4(8) . .
N3 C15 C16 113.7(9) . .
O15 C16 O14 126.1(9) . .
O15 C16 C15 116.0(10) . .
O14 C16 C15 117.9(9) . .
N4 C17 C18 112.9(10) . .
O16 C18 O17 125.2(10) . .
O16 C18 C17 119.0(9) . .
O17 C18 C17 115.7(11) . .
N4 C19 C20 113.7(9) . .
O19 C20 O18 124.8(12) . .
O19 C20 C19 119.1(11) . .
O18 C20 C19 116.1(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O1 2.381(6) .
Gd1 O5 2.397(7) .
Gd1 O9 2.411(8) .
Gd1 O7 2.430(7) .
Gd1 O3 2.432(6) .
Gd1 O10 2.442(7) .
Gd1 O11 2.520(8) .
Gd1 N2 2.649(10) .
Gd1 N1 2.670(9) .
Gd1 Na1 3.988(5) .
Gd1 Na2 4.144(4) 3_455
Gd2 O18 2.358(7) .
Gd2 O14 2.372(7) .
Gd2 O20 2.415(8) .
Gd2 O12 2.414(7) .
Gd2 O16 2.416(8) .
Gd2 O21 2.476(7) .
Gd2 O22 2.545(9) .
Gd2 N4 2.616(9) .
Gd2 N3 2.678(10) .
Gd2 Na1 4.004(4) .
Gd2 Na2 4.008(5) .
Na1 O24 2.320(10) .
Na1 O23 2.374(14) .
Na1 O18 2.388(9) .
Na1 O22 2.444(8) .
Na1 O7 2.450(9) .
Na1 O10 2.489(9) .
Na2 O25 2.349(9) .
Na2 O26 2.410(10) .
Na2 O5 2.454(9) 3_545
Na2 O21 2.497(9) .
Na2 O16 2.510(10) .
Na2 O11 2.575(8) 3_545
Na2 Gd1 4.144(4) 3_545
O1 C4 1.243(12) .
O2 C4 1.266(12) .
O3 C6 1.268(11) .
O4 C6 1.242(11) .
O5 C8 1.249(14) .
O5 Na2 2.454(9) 3_455
O6 C8 1.259(13) .
O7 C10 1.285(14) .
O8 C10 1.246(13) .
O11 Na2 2.575(8) 3_455
O12 C14 1.273(12) .
O13 C14 1.235(11) .
O14 C16 1.296(13) .
O15 C16 1.219(14) .
O16 C18 1.231(15) .
O17 C18 1.249(13) .
O18 C20 1.278(15) .
O19 C20 1.219(14) .
N1 C3 1.465(13) .
N1 C5 1.479(13) .
N1 C1 1.483(15) .
N2 C9 1.470(15) .
N2 C7 1.475(12) .
N2 C2 1.492(14) .
N3 C11 1.469(15) .
N3 C13 1.468(12) .
N3 C15 1.482(13) .
N4 C19 1.473(11) .
N4 C12 1.480(14) .
N4 C17 1.510(14) .
C1 C2 1.490(14) .
C3 C4 1.502(14) .
C5 C6 1.516(13) .
C7 C8 1.524(15) .
C9 C10 1.501(17) .
C11 C12 1.498(15) .
C13 C14 1.512(14) .
C15 C16 1.536(13) .
C17 C18 1.536(17) .
C19 C20 1.504(17) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C3 N1 C1 C2 75.4(11) .
C5 N1 C1 C2 -162.0(9) .
Gd1 N1 C1 C2 -44.6(10) .
N1 C1 C2 N2 62.6(12) .
C9 N2 C2 C1 75.4(13) .
C7 N2 C2 C1 -163.6(10) .
Gd1 N2 C2 C1 -44.4(11) .
C5 N1 C3 C4 142.4(10) .
C1 N1 C3 C4 -96.5(11) .
Gd1 N1 C3 C4 24.0(12) .
Gd1 O1 C4 O2 167.2(9) .
Gd1 O1 C4 C3 -12.9(14) .
N1 C3 C4 O1 -10.9(16) .
N1 C3 C4 O2 169.1(10) .
C3 N1 C5 C6 -158.9(9) .
C1 N1 C5 C6 78.1(11) .
Gd1 N1 C5 C6 -40.2(10) .
Gd1 O3 C6 O4 -168.1(9) .
Gd1 O3 C6 C5 12.6(13) .
N1 C5 C6 O4 -156.9(10) .
N1 C5 C6 O3 22.4(14) .
C9 N2 C7 C8 -85.7(11) .
C2 N2 C7 C8 152.3(10) .
Gd1 N2 C7 C8 31.9(10) .
Gd1 O5 C8 O6 -160.8(9) .
Na2 O5 C8 O6 36.9(14) 3_455
Gd1 O5 C8 C7 24.5(12) .
Na2 O5 C8 C7 -137.8(7) 3_455
N2 C7 C8 O5 -39.0(13) .
N2 C7 C8 O6 145.9(10) .
C7 N2 C9 C10 82.2(13) .
C2 N2 C9 C10 -156.1(11) .
Gd1 N2 C9 C10 -35.3(13) .
Gd1 O7 C10 O8 -179.1(9) .
Na1 O7 C10 O8 -16.8(16) .
Gd1 O7 C10 C9 -3.8(14) .
Na1 O7 C10 C9 158.5(9) .
N2 C9 C10 O8 -155.7(11) .
N2 C9 C10 O7 28.6(17) .
C13 N3 C11 C12 161.9(9) .
C15 N3 C11 C12 -77.9(10) .
Gd2 N3 C11 C12 43.8(10) .
C19 N4 C12 C11 162.6(9) .
C17 N4 C12 C11 -77.3(11) .
Gd2 N4 C12 C11 41.9(9) .
N3 C11 C12 N4 -59.3(11) .
C11 N3 C13 C14 -78.4(11) .
C15 N3 C13 C14 160.6(9) .
Gd2 N3 C13 C14 40.8(10) .
Gd2 O12 C14 O13 168.2(9) .
Gd2 O12 C14 C13 -6.3(15) .
N3 C13 C14 O13 158.5(10) .
N3 C13 C14 O12 -26.7(14) .
C11 N3 C15 C16 97.8(11) .
C13 N3 C15 C16 -142.3(10) .
Gd2 N3 C15 C16 -23.7(12) .
Gd2 O14 C16 O15 -164.8(9) .
Gd2 O14 C16 C15 12.4(15) .
N3 C15 C16 O15 -171.7(10) .
N3 C15 C16 O14 10.8(16) .
C19 N4 C17 C18 -83.5(12) .
C12 N4 C17 C18 156.0(9) .
Gd2 N4 C17 C18 33.3(11) .
Gd2 O16 C18 O17 178.8(8) .
Na2 O16 C18 O17 14.7(16) .
Gd2 O16 C18 C17 1.3(14) .
Na2 O16 C18 C17 -162.9(7) .
N4 C17 C18 O16 -26.0(15) .
N4 C17 C18 O17 156.3(10) .
C12 N4 C19 C20 -155.3(10) .
C17 N4 C19 C20 84.9(12) .
Gd2 N4 C19 C20 -31.6(11) .
Gd2 O18 C20 O19 158.4(10) .
Na1 O18 C20 O19 -39.9(15) .
Gd2 O18 C20 C19 -24.1(13) .
Na1 O18 C20 C19 137.6(8) .
N4 C19 C20 O19 -143.9(12) .
N4 C19 C20 O18 38.4(14) .
