# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_111229_s1_jsp
_database_code_depnum_ccdc_archive 'CCDC 1012407'
_audit_update_record             
;
2014-07-07 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;
_audit_creation_date             2011-12-29
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        '[C1mim]3Nd(NO3)6'
_chemical_formula_moiety         '2(N3 Nd0.5 O9), 3(C5 H9 N2)'
_chemical_formula_sum            'C15 H27 N12 Nd O18'
_chemical_formula_weight         807.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20O6N3Nd1
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'
Nd Nd -0.1943 3.0179 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   15.9460(3)
_cell_length_b                   14.2772(3)
_cell_length_c                   13.6634(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.8108(17)
_cell_angle_gamma                90.00
_cell_volume                     3109.11(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3797
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2723
_cell_measurement_theta_min      2.9126
_exptl_absorpt_coefficient_mu    1.764
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12893
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.93
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -77.00  -44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0486 -178.0000  -60.0000 33

#__ type_ start__ end____ width___ exp.time_
  2 omega   35.00   71.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0174  178.0000 -150.0000 36

#__ type_ start__ end____ width___ exp.time_
  3 omega   -2.00   87.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0174   38.0000    0.0000 89

#__ type_ start__ end____ width___ exp.time_
  4 omega  -49.00   15.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0174  -38.0000 -180.0000 64
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0222653000
_diffrn_orient_matrix_UB_12      -0.0200380000
_diffrn_orient_matrix_UB_13      -0.0405960000
_diffrn_orient_matrix_UB_21      0.0265930000
_diffrn_orient_matrix_UB_22      0.0238290000
_diffrn_orient_matrix_UB_23      -0.0323664000
_diffrn_orient_matrix_UB_31      0.0279007000
_diffrn_orient_matrix_UB_32      -0.0387115000
_diffrn_orient_matrix_UB_33      0.0011037000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3427
_reflns_number_total             6346
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0403P)²+1.5448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.1098
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 -0.5000 0.5000 0.0000 0.03827(11) Uani 1 2 d S . .
Nd2 Nd 0.0000 0.5000 0.5000 0.03569(11) Uani 1 2 d S . .
O1 O -0.6434(2) 0.5814(3) -0.0413(2) 0.0583(9) Uani 1 1 d . . .
O2 O -0.6498(2) 0.4310(3) -0.0376(2) 0.0582(9) Uani 1 1 d . . .
O3 O -0.7636(2) 0.5121(3) -0.0620(3) 0.0839(13) Uani 1 1 d . . .
O4 O -0.52778(19) 0.3361(2) 0.0767(2) 0.0527(8) Uani 1 1 d . . .
O5 O -0.5290(3) 0.2034(3) 0.0018(3) 0.0800(12) Uani 1 1 d . . .
O6 O -0.5948(2) 0.5116(2) 0.1512(3) 0.0553(9) Uani 1 1 d . . .
O7 O -0.5524(3) 0.5001(3) 0.3024(3) 0.0988(16) Uani 1 1 d . . .
O8 O -0.5046(2) 0.6698(2) 0.0743(2) 0.0569(9) Uani 1 1 d . . .
O9 O -0.5368(2) 0.5053(2) -0.1870(2) 0.0530(9) Uani 1 1 d . . .
O10 O -0.1141(2) 0.5871(3) 0.3929(3) 0.0763(11) Uani 1 1 d . . .
O11 O -0.0817(2) 0.6549(3) 0.5287(3) 0.0676(10) Uani 1 1 d . . .
O12 O -0.1802(3) 0.7121(3) 0.4353(4) 0.1235(18) Uani 1 1 d . . .
O13 O -0.1534(2) 0.4647(3) 0.5517(3) 0.0687(10) Uani 1 1 d . . .
O14 O -0.0658(2) 0.3583(3) 0.5921(3) 0.0717(11) Uani 1 1 d . . .
O15 O -0.1928(3) 0.3432(3) 0.6342(3) 0.1030(15) Uani 1 1 d . . .
O16 O -0.07612(19) 0.3900(2) 0.3760(3) 0.0625(9) Uani 1 1 d . . .
O17 O -0.0499(3) 0.3740(4) 0.2244(3) 0.1154(17) Uani 1 1 d . . .
O18 O -0.0230(2) 0.5309(3) 0.6843(3) 0.0703(11) Uani 1 1 d . . .
N1 N -0.6869(3) 0.5078(3) -0.0465(3) 0.0558(11) Uani 1 1 d . . .
N2 N -0.5179(2) 0.2879(3) 0.0011(3) 0.0538(11) Uani 1 1 d . . .
N3 N -0.5370(3) 0.5023(3) 0.2161(3) 0.0560(12) Uani 1 1 d . . .
N4 N -0.1259(3) 0.6539(4) 0.4515(4) 0.0731(13) Uani 1 1 d . . .
N5 N -0.1384(3) 0.3872(3) 0.5934(3) 0.0631(12) Uani 1 1 d . . .
N6 N -0.0347(3) 0.4108(3) 0.3034(3) 0.0637(12) Uani 1 1 d . . .
N7 N -0.3473(2) 0.3242(3) 0.2744(3) 0.0547(11) Uani 1 1 d . . .
N8 N -0.3457(2) 0.4257(3) 0.3913(3) 0.0600(11) Uani 1 1 d . . .
N9 N -0.6802(2) 0.2587(3) 0.2480(3) 0.0544(10) Uani 1 1 d . . .
N10 N -0.7524(2) 0.3841(3) 0.2346(3) 0.0615(12) Uani 1 1 d . . .
N11 N 0.0128(4) 0.3553(4) -0.1158(6) 0.0966(18) Uani 1 1 d . . .
N12 N -0.1131(3) 0.3264(3) -0.0802(4) 0.0714(13) Uani 1 1 d . . .
C1 C -0.3882(3) 0.3563(4) 0.3507(4) 0.0594(14) Uani 1 1 d . . .
H1 H -0.4390 0.3333 0.3720 0.071 Uiso 1 1 calc R . .
C2 C -0.2767(3) 0.3777(4) 0.2664(4) 0.0661(15) Uani 1 1 d . . .
H2 H -0.2366 0.3719 0.2188 0.079 Uiso 1 1 calc R . .
C3 C -0.2761(3) 0.4391(4) 0.3383(4) 0.0684(16) Uani 1 1 d . . .
H3 H -0.2349 0.4840 0.3508 0.082 Uiso 1 1 calc R . .
C4 C -0.3736(3) 0.2457(4) 0.2125(4) 0.0792(17) Uani 1 1 d . . .
H4A H -0.3427 0.1907 0.2318 0.119 Uiso 1 1 calc R . .
H4B H -0.3629 0.2602 0.1454 0.119 Uiso 1 1 calc R . .
H4C H -0.4325 0.2347 0.2195 0.119 Uiso 1 1 calc R . .
C5 C -0.3701(4) 0.4772(4) 0.4774(5) 0.092(2) Uani 1 1 d . . .
H5A H -0.4266 0.4612 0.4927 0.138 Uiso 1 1 calc R . .
H5B H -0.3667 0.5433 0.4647 0.138 Uiso 1 1 calc R . .
H5C H -0.3331 0.4614 0.5317 0.138 Uiso 1 1 calc R . .
C6 C -0.7019(3) 0.3270(4) 0.1903(4) 0.0548(13) Uani 1 1 d . . .
H6 H -0.6841 0.3345 0.1266 0.066 Uiso 1 1 calc R . .
C7 C -0.7169(4) 0.2737(5) 0.3355(4) 0.092(2) Uani 1 1 d . . .
H7 H -0.7118 0.2361 0.3910 0.110 Uiso 1 1 calc R . .
C8 C -0.7610(4) 0.3517(5) 0.3263(5) 0.100(2) Uani 1 1 d . . .
H8 H -0.7925 0.3794 0.3747 0.120 Uiso 1 1 calc R . .
C9 C -0.6272(4) 0.1786(4) 0.2255(4) 0.0806(18) Uani 1 1 d . . .
H9A H -0.6616 0.1243 0.2144 0.121 Uiso 1 1 calc R . .
H9B H -0.5885 0.1672 0.2794 0.121 Uiso 1 1 calc R . .
H9C H -0.5965 0.1918 0.1677 0.121 Uiso 1 1 calc R . .
C10 C -0.7912(4) 0.4684(5) 0.1944(6) 0.101(2) Uani 1 1 d . . .
H10A H -0.7779 0.4743 0.1266 0.151 Uiso 1 1 calc R . .
H10B H -0.7703 0.5221 0.2298 0.151 Uiso 1 1 calc R . .
H10C H -0.8509 0.4646 0.2001 0.151 Uiso 1 1 calc R . .
C11 C -0.0596(5) 0.3282(4) -0.1525(5) 0.0860(19) Uani 1 1 d . . .
H11 H -0.0716 0.3129 -0.2176 0.103 Uiso 1 1 calc R . .
C12 C 0.0098(7) 0.3723(6) -0.0206(7) 0.120(3) Uani 1 1 d . . .
H12 H 0.0524 0.3935 0.0219 0.145 Uiso 1 1 calc R . .
C13 C -0.0691(6) 0.3515(5) -0.0014(5) 0.098(2) Uani 1 1 d . . .
H13 H -0.0908 0.3544 0.0609 0.118 Uiso 1 1 calc R . .
C14 C 0.0889(6) 0.3592(7) -0.1683(9) 0.214(6) Uani 1 1 d . . .
H14A H 0.1156 0.2989 -0.1662 0.321 Uiso 1 1 calc R . .
H14B H 0.1257 0.4050 -0.1388 0.321 Uiso 1 1 calc R . .
H14C H 0.0764 0.3761 -0.2352 0.321 Uiso 1 1 calc R . .
C15 C -0.2003(4) 0.2962(5) -0.0836(6) 0.121(3) Uani 1 1 d . . .
H15A H -0.2206 0.2942 -0.1505 0.182 Uiso 1 1 calc R . .
H15B H -0.2334 0.3395 -0.0475 0.182 Uiso 1 1 calc R . .
H15C H -0.2043 0.2349 -0.0552 0.182 Uiso 1 1 calc R . .


_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 O1 2.611(3) 3_465 ?
Nd1 O1 2.611(3) . ?
Nd1 O2 2.619(3) 3_465 ?
Nd1 O2 2.619(3) . ?
Nd1 O4 2.607(3) 3_465 ?
Nd1 O4 2.607(3) . ?
Nd1 O6 2.603(3) . ?
Nd1 O6 2.603(3) 3_465 ?
Nd1 O8 2.629(3) 3_465 ?
Nd1 O8 2.629(3) . ?
Nd1 O9 2.604(3) . ?
Nd1 O9 2.604(3) 3_465 ?
Nd2 O10 2.614(4) 3_566 ?
Nd2 O10 2.614(4) . ?
Nd2 O11 2.602(3) 3_566 ?
Nd2 O11 2.602(3) . ?
Nd2 O13 2.616(3) 3_566 ?
Nd2 O13 2.616(3) . ?
Nd2 O14 2.620(3) . ?
Nd2 O14 2.620(3) 3_566 ?
Nd2 O16 2.585(3) 3_566 ?
Nd2 O16 2.585(3) . ?
Nd2 O18 2.594(4) 3_566 ?
Nd2 O18 2.594(4) . ?
O1 N1 1.259(5) . ?
O2 N1 1.250(5) . ?
O3 N1 1.237(5) . ?
O4 N2 1.254(4) . ?
O5 N2 1.220(5) . ?
O6 N3 1.265(5) . ?
O7 N3 1.213(5) . ?
O8 N2 1.256(4) 3_465 ?
O9 N3 1.259(5) 3_465 ?
O10 N4 1.262(6) . ?
O11 N4 1.251(5) . ?
O12 N4 1.215(5) . ?
O13 N5 1.263(5) . ?
O14 N5 1.229(5) . ?
O15 N5 1.221(5) . ?
O16 N6 1.244(5) . ?
O17 N6 1.218(5) . ?
O18 N6 1.249(5) 3_566 ?
N2 O8 1.256(4) 3_465 ?
N3 O9 1.259(5) 3_465 ?
N6 O18 1.249(5) 3_566 ?
N7 C1 1.329(6) . ?
N7 C2 1.367(6) . ?
N7 C4 1.457(6) . ?
N8 C1 1.314(6) . ?
N8 C3 1.359(6) . ?
N8 C5 1.450(7) . ?
N9 C6 1.295(6) . ?
N9 C7 1.364(6) . ?
N9 C9 1.460(6) . ?
N10 C6 1.308(6) . ?
N10 C8 1.346(7) . ?
N10 C10 1.454(7) . ?
N11 C11 1.303(7) . ?
N11 C12 1.326(9) . ?
N11 C14 1.429(10) . ?
N12 C11 1.326(7) . ?
N12 C13 1.317(8) . ?
N12 C15 1.454(7) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.317(7) . ?
C3 H3 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.322(8) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.327(10) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?

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 Nd1 O1 180.0 . 3_465 ?
O1 Nd1 O2 48.55(12) . . ?
O1 Nd1 O2 131.45(12) 3_465 . ?
O1 Nd1 O2 131.45(12) . 3_465 ?
O1 Nd1 O2 48.55(12) 3_465 3_465 ?
O1 Nd1 O8 68.78(11) 3_465 3_465 ?
O1 Nd1 O8 111.22(11) . 3_465 ?
O1 Nd1 O8 111.22(11) 3_465 . ?
O1 Nd1 O8 68.78(11) . . ?
O2 Nd1 O2 180.0 . 3_465 ?
O2 Nd1 O8 67.31(11) 3_465 . ?
O2 Nd1 O8 112.69(11) . . ?
O2 Nd1 O8 112.69(11) 3_465 3_465 ?
O2 Nd1 O8 67.31(11) . 3_465 ?
O4 Nd1 O1 109.12(10) 3_465 3_465 ?
O4 Nd1 O1 70.88(10) . 3_465 ?
O4 Nd1 O1 70.88(10) 3_465 . ?
O4 Nd1 O1 109.12(10) . . ?
O4 Nd1 O2 64.90(10) 3_465 3_465 ?
O4 Nd1 O2 115.10(10) . 3_465 ?
O4 Nd1 O2 64.90(10) . . ?
O4 Nd1 O2 115.10(10) 3_465 . ?
O4 Nd1 O4 180.0 3_465 . ?
O4 Nd1 O8 131.69(10) . . ?
O4 Nd1 O8 131.69(10) 3_465 3_465 ?
O4 Nd1 O8 48.31(10) 3_465 . ?
O4 Nd1 O8 48.31(10) . 3_465 ?
O6 Nd1 O1 112.53(11) 3_465 . ?
O6 Nd1 O1 67.47(11) . . ?
O6 Nd1 O1 112.53(11) . 3_465 ?
O6 Nd1 O1 67.47(11) 3_465 3_465 ?
O6 Nd1 O2 68.32(11) . . ?
O6 Nd1 O2 111.68(11) 3_465 . ?
O6 Nd1 O2 111.68(11) . 3_465 ?
O6 Nd1 O2 68.32(11) 3_465 3_465 ?
O6 Nd1 O4 111.85(9) 3_465 . ?
O6 Nd1 O4 68.15(9) 3_465 3_465 ?
O6 Nd1 O4 68.15(9) . . ?
O6 Nd1 O4 111.85(9) . 3_465 ?
O6 Nd1 O6 180.0 . 3_465 ?
O6 Nd1 O8 112.88(10) 3_465 . ?
O6 Nd1 O8 67.12(10) 3_465 3_465 ?
O6 Nd1 O8 67.12(10) . . ?
O6 Nd1 O8 112.88(10) . 3_465 ?
O6 Nd1 O9 131.14(11) 3_465 3_465 ?
O6 Nd1 O9 131.14(11) . . ?
O6 Nd1 O9 48.86(11) 3_465 . ?
O6 Nd1 O9 48.86(11) . 3_465 ?
O8 Nd1 O8 180.0 . 3_465 ?
O9 Nd1 O1 66.80(10) . . ?
O9 Nd1 O1 113.20(10) 3_465 . ?
O9 Nd1 O1 66.80(10) 3_465 3_465 ?
O9 Nd1 O1 113.20(10) . 3_465 ?
O9 Nd1 O2 69.06(10) 3_465 3_465 ?
O9 Nd1 O2 110.93(10) . 3_465 ?
O9 Nd1 O2 110.94(10) 3_465 . ?
O9 Nd1 O2 69.07(10) . . ?
O9 Nd1 O4 67.40(10) . 3_465 ?
O9 Nd1 O4 112.60(10) . . ?
O9 Nd1 O4 67.40(10) 3_465 . ?
O9 Nd1 O4 112.60(10) 3_465 3_465 ?
O9 Nd1 O8 69.92(10) . 3_465 ?
O9 Nd1 O8 110.08(10) 3_465 3_465 ?
O9 Nd1 O8 69.92(10) 3_465 . ?
O9 Nd1 O8 110.08(10) . . ?
O9 Nd1 O9 180.0 . 3_465 ?
O10 Nd2 O10 180.0 . 3_566 ?
O10 Nd2 O13 113.40(13) . 3_566 ?
O10 Nd2 O13 66.59(13) . . ?
O10 Nd2 O13 113.41(13) 3_566 . ?
O10 Nd2 O13 66.60(13) 3_566 3_566 ?
O10 Nd2 O14 110.73(12) . . ?
O10 Nd2 O14 69.27(12) 3_566 . ?
O10 Nd2 O14 69.27(12) . 3_566 ?
O10 Nd2 O14 110.73(12) 3_566 3_566 ?
O11 Nd2 O10 131.53(12) . 3_566 ?
O11 Nd2 O10 48.47(12) . . ?
O11 Nd2 O10 48.47(12) 3_566 3_566 ?
O11 Nd2 O10 131.53(12) 3_566 . ?
O11 Nd2 O11 180.0 . 3_566 ?
O11 Nd2 O13 69.30(12) . . ?
O11 Nd2 O13 69.30(12) 3_566 3_566 ?
O11 Nd2 O13 110.70(12) 3_566 . ?
O11 Nd2 O13 110.70(12) . 3_566 ?
O11 Nd2 O14 68.04(12) . 3_566 ?
O11 Nd2 O14 68.04(12) 3_566 . ?
O11 Nd2 O14 111.96(12) 3_566 3_566 ?
O11 Nd2 O14 111.96(12) . . ?
O13 Nd2 O13 180.0 3_566 . ?
O13 Nd2 O14 132.13(12) 3_566 . ?
O13 Nd2 O14 132.13(12) . 3_566 ?
O13 Nd2 O14 47.87(12) 3_566 3_566 ?
O13 Nd2 O14 47.87(12) . . ?
O14 Nd2 O14 180.00(14) . 3_566 ?
O16 Nd2 O10 67.52(12) . . ?
O16 Nd2 O10 112.48(12) 3_566 . ?
O16 Nd2 O10 67.52(12) 3_566 3_566 ?
O16 Nd2 O10 112.48(12) . 3_566 ?
O16 Nd2 O11 112.83(11) . . ?
O16 Nd2 O11 112.83(11) 3_566 3_566 ?
O16 Nd2 O11 67.17(11) . 3_566 ?
O16 Nd2 O11 67.17(11) 3_566 . ?
O16 Nd2 O13 111.32(11) 3_566 . ?
O16 Nd2 O13 68.68(11) . . ?
O16 Nd2 O13 111.32(11) . 3_566 ?
O16 Nd2 O13 68.68(11) 3_566 3_566 ?
O16 Nd2 O14 109.95(12) 3_566 . ?
O16 Nd2 O14 70.05(12) . . ?
O16 Nd2 O14 109.95(12) . 3_566 ?
O16 Nd2 O14 70.05(12) 3_566 3_566 ?
O16 Nd2 O16 180.0 . 3_566 ?
O16 Nd2 O18 131.44(12) . . ?
O16 Nd2 O18 131.44(12) 3_566 3_566 ?
O16 Nd2 O18 48.55(12) . 3_566 ?
O16 Nd2 O18 48.56(12) 3_566 . ?
O18 Nd2 O10 69.81(13) . 3_566 ?
O18 Nd2 O10 69.81(13) 3_566 . ?
O18 Nd2 O10 110.19(13) 3_566 3_566 ?
O18 Nd2 O10 110.19(13) . . ?
O18 Nd2 O11 67.82(13) 3_566 3_566 ?
O18 Nd2 O11 112.18(13) . 3_566 ?
O18 Nd2 O11 67.82(13) . . ?
O18 Nd2 O11 112.18(13) 3_566 . ?
O18 Nd2 O13 113.06(12) 3_566 . ?
O18 Nd2 O13 66.94(12) . . ?
O18 Nd2 O13 66.94(12) 3_566 3_566 ?
O18 Nd2 O13 113.06(12) . 3_566 ?
O18 Nd2 O14 113.96(13) . 3_566 ?
O18 Nd2 O14 66.04(13) . . ?
O18 Nd2 O14 66.04(13) 3_566 3_566 ?
O18 Nd2 O14 113.96(13) 3_566 . ?
O18 Nd2 O18 180.0 3_566 . ?
N1 O1 Nd1 96.7(3) . . ?
N1 O2 Nd1 96.6(3) . . ?
N2 O4 Nd1 97.7(3) . . ?
N3 O6 Nd1 97.0(3) . . ?
N2 O8 Nd1 96.6(3) 3_465 . ?
N3 O9 Nd1 97.1(3) 3_465 . ?
N4 O10 Nd2 96.8(3) . . ?
N4 O11 Nd2 97.8(3) . . ?
N5 O13 Nd2 97.2(3) . . ?
N5 O14 Nd2 98.0(3) . . ?
N6 O16 Nd2 97.4(3) . . ?
N6 O18 Nd2 96.8(3) 3_566 . ?
O2 N1 O1 117.9(4) . . ?
O3 N1 O1 120.6(4) . . ?
O3 N1 O2 121.5(5) . . ?
O4 N2 O8 117.2(4) . 3_465 ?
O5 N2 O4 121.0(4) . . ?
O5 N2 O8 121.8(4) . 3_465 ?
O7 N3 O6 121.3(5) . . ?
O7 N3 O9 121.7(5) . 3_465 ?
O9 N3 O6 117.1(4) 3_465 . ?
O11 N4 O10 116.9(5) . . ?
O12 N4 O10 121.4(6) . . ?
O12 N4 O11 121.6(5) . . ?
O14 N5 O13 117.0(4) . . ?
O15 N5 O13 121.9(5) . . ?
O15 N5 O14 121.1(5) . . ?
O16 N6 Nd2 58.4(2) . . ?
O16 N6 O18 117.3(4) . 3_566 ?
O17 N6 Nd2 179.0(4) . . ?
O17 N6 O16 120.6(5) . . ?
O17 N6 O18 122.2(5) . 3_566 ?
O18 N6 Nd2 58.9(2) 3_566 . ?
C1 N7 C2 107.2(5) . . ?
C1 N7 C4 125.5(4) . . ?
C2 N7 C4 127.3(5) . . ?
C1 N8 C3 107.4(5) . . ?
C1 N8 C5 125.3(5) . . ?
C3 N8 C5 127.3(5) . . ?
C6 N9 C7 107.5(5) . . ?
C6 N9 C9 127.4(4) . . ?
C7 N9 C9 125.1(5) . . ?
C6 N10 C8 107.4(5) . . ?
C6 N10 C10 127.0(5) . . ?
C8 N10 C10 125.6(5) . . ?
C11 N11 C12 111.9(7) . . ?
C11 N11 C14 125.1(9) . . ?
C12 N11 C14 122.8(9) . . ?
C11 N12 C15 128.2(6) . . ?
C13 N12 C11 105.3(6) . . ?
C13 N12 C15 126.3(7) . . ?
N7 C1 H1 125.3 . . ?
N8 C1 N7 109.5(4) . . ?
N8 C1 H1 125.3 . . ?
N7 C2 H2 126.3 . . ?
C3 C2 N7 107.4(5) . . ?
C3 C2 H2 126.3 . . ?
N8 C3 H3 125.7 . . ?
C2 C3 N8 108.5(5) . . ?
C2 C3 H3 125.7 . . ?
N7 C4 H4A 109.5 . . ?
N7 C4 H4B 109.5 . . ?
N7 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N8 C5 H5A 109.5 . . ?
N8 C5 H5B 109.5 . . ?
N8 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N9 C6 N10 110.2(4) . . ?
N9 C6 H6 124.9 . . ?
N10 C6 H6 124.9 . . ?
N9 C7 H7 126.5 . . ?
C8 C7 N9 106.9(5) . . ?
C8 C7 H7 126.5 . . ?
N10 C8 H8 126.0 . . ?
C7 C8 N10 107.9(5) . . ?
C7 C8 H8 126.0 . . ?
N9 C9 H9A 109.5 . . ?
N9 C9 H9B 109.5 . . ?
N9 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N10 C10 H10A 109.5 . . ?
N10 C10 H10B 109.5 . . ?
N10 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N11 C11 N12 107.6(6) . . ?
N11 C11 H11 126.2 . . ?
N12 C11 H11 126.2 . . ?
N11 C12 H12 128.7 . . ?
N11 C12 C13 102.5(8) . . ?
C13 C12 H12 128.7 . . ?
N12 C13 C12 112.6(8) . . ?
N12 C13 H13 123.7 . . ?
C12 C13 H13 123.7 . . ?
N11 C14 H14A 109.5 . . ?
N11 C14 H14B 109.5 . . ?
N11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N12 C15 H15A 109.5 . . ?
N12 C15 H15B 109.5 . . ?
N12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_preparation       'Magnetic properties, Luminescent'
