# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mm399
_database_code_depnum_ccdc_archive 'CCDC 1048781'
_audit_update_record             
;
2015-02-10 deposited with the CCDC.
2015-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        Gd-EDTA
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H28 Gd N2 Na O16'
_chemical_formula_weight         612.58

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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. 
;

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'

_cell_length_a                   12.0641(4)
_cell_length_b                   19.3270(6)
_cell_length_c                   18.6758(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.7327(13)
_cell_angle_gamma                90
_cell_volume                     4123.8(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9158
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      28.34

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      n/a
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_F_000             2440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    3.319
_shelx_estimated_absorpt_T_min   0.503
_shelx_estimated_absorpt_T_max   0.619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6143
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'

_exptl_special_details           
; 
 Data collection is performed with three batch runs at phi = 0.00 deg 
 (650 frames), at phi = 120.00 deg (650 frames), and at phi = 240.00 deg 
 (650 frames). 
 Frame width = 0.30 deg in omega. 
 Data is merged, corrected for decay (if any), and treated with multi-scan 
 absorption corrections (if required). All symmetry-equivalent reflections 
 are merged for centrosymmetric data. 
 Friedel pairs are not merged for noncentrosymmetric data. 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29817
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.071
_diffrn_reflns_theta_max         28.344
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.956
_reflns_number_total             9608
_reflns_number_gt                9577
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.918
_reflns_Friedel_fraction_max     0.919
_reflns_Friedel_fraction_full    0.915

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'APEX II, Bruker (2009)'
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'

_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²+7.0108P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_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)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9608
_refine_ls_number_parameters     542
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0216
_refine_ls_wR_factor_ref         0.0577
_refine_ls_wR_factor_gt          0.0576
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . . . .


_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 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_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
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_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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
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) . . . . ?

_refine_diff_density_max         0.601
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.076

_shelxl_version_number           2013-4


_exptl_crystal_preparation       'Magnetic properties'
