#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:44:32 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179153 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/14/4311477.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_4311477
loop_
_publ_author_name
'William J. Evans'
'Dimitrios G. Giarikos'
'Penny S. Workman'
'Joseph W. Ziller'
_publ_section_title
;
 Utility of Anhydrous Neodymium Nitrate as a Precursor to Extended
 Organoneodymium Nitrate Networks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5754
_journal_page_last               5760
_journal_paper_doi               10.1021/ic049187b
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C68 H126 N6 Na2 Nd2 O30'
_chemical_formula_weight         1842.21
_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           SHELXTL
_cell_angle_alpha                98.5660(10)
_cell_angle_beta                 96.4690(10)
_cell_angle_gamma                101.8970(10)
_cell_formula_units_Z            1
_cell_length_a                   9.4276(8)
_cell_length_b                   11.8822(10)
_cell_length_c                   19.6454(17)
_cell_measurement_temperature    158(2)
_cell_volume                     2105.9(3)
_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22343
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        '< 1.0'
_diffrn_standards_interval_count 'initial 50 frames recollected'
_diffrn_standards_number         '50 frames'
_exptl_absorpt_coefficient_mu    1.310
_exptl_absorpt_correction_T_max  0.7705
_exptl_absorpt_correction_T_min  0.6092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            pale_blue
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             958
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.420
_refine_diff_density_min         -1.614
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         9858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0336
_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)+(0.0484P)²+1.3364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                8815
_reflns_number_total             9858
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049187bsi20040714_024001_3.cif
_cod_data_source_block           dg18
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4311477
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_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 0.393788(15) 0.428100(11) 0.218246(7) 0.02124(5) Uani 1 1 d . . .
Na1 Na 0.5000 0.0000 0.0000 0.0269(3) Uani 1 2 d S . .
O1 O 0.4884(2) 0.25516(18) 0.15732(11) 0.0330(4) Uani 1 1 d . . .
O2 O 0.3062(2) 0.29970(18) 0.09837(11) 0.0317(4) Uani 1 1 d . . .
O3 O 0.4047(3) 0.1630(2) 0.05157(13) 0.0460(6) Uani 1 1 d . . .
O4 O 0.2199(2) 0.50571(18) 0.13827(11) 0.0344(5) Uani 1 1 d . . .
O5 O 0.3352(2) 0.62859(18) 0.22964(11) 0.0344(5) Uani 1 1 d . . .
O6 O 0.1748(3) 0.6787(2) 0.15836(14) 0.0513(6) Uani 1 1 d . . .
O7 O 0.5817(2) 0.58177(17) 0.30662(12) 0.0337(5) Uani 1 1 d . . .
O8 O 0.6384(2) 0.41437(17) 0.28095(11) 0.0321(4) Uani 1 1 d . . .
O9 O 0.7831(3) 0.5510(2) 0.35899(14) 0.0498(6) Uani 1 1 d . . .
O10 O 0.5688(2) 0.52235(18) 0.14355(11) 0.0321(4) Uani 1 1 d . . .
O11 O 0.2671(2) -0.11822(19) 0.00104(12) 0.0382(5) Uani 1 1 d . . .
O12 O 0.5722(2) -0.0497(2) 0.10910(11) 0.0393(5) Uani 1 1 d . . .
N1 N 0.4006(3) 0.2376(2) 0.10127(13) 0.0295(5) Uani 1 1 d . . .
N2 N 0.2407(3) 0.6064(2) 0.17509(13) 0.0317(5) Uani 1 1 d . . .
N3 N 0.6718(3) 0.5170(2) 0.31690(14) 0.0318(5) Uani 1 1 d . . .
C1 C 0.3135(3) 0.2649(2) 0.30003(14) 0.0248(5) Uani 1 1 d . . .
C2 C 0.1919(3) 0.2459(2) 0.24688(14) 0.0255(5) Uani 1 1 d . . .
C3 C 0.1251(3) 0.3425(3) 0.25702(15) 0.0275(6) Uani 1 1 d . . .
C4 C 0.2060(3) 0.4219(2) 0.31613(14) 0.0273(6) Uani 1 1 d . . .
C5 C 0.3221(3) 0.3737(2) 0.34303(14) 0.0265(5) Uani 1 1 d . . .
C6 C 0.4155(3) 0.1845(3) 0.31022(17) 0.0340(6) Uani 1 1 d . . .
H6A H 0.3861 0.1151 0.2735 0.051 Uiso 1 1 calc R . .
H6B H 0.4108 0.1608 0.3558 0.051 Uiso 1 1 calc R . .
H6C H 0.5160 0.2253 0.3080 0.051 Uiso 1 1 calc R . .
C7 C 0.1337(4) 0.1372(3) 0.19216(17) 0.0374(7) Uani 1 1 d . . .
H7A H 0.1991 0.0834 0.1957 0.056 Uiso 1 1 calc R . .
H7B H 0.1288 0.1588 0.1458 0.056 Uiso 1 1 calc R . .
H7C H 0.0354 0.0991 0.1994 0.056 Uiso 1 1 calc R . .
C8 C -0.0144(3) 0.3539(3) 0.21589(17) 0.0398(7) Uani 1 1 d . . .
H8A H -0.0480 0.2873 0.1775 0.060 Uiso 1 1 calc R . .
H8B H 0.0037 0.4266 0.1971 0.060 Uiso 1 1 calc R . .
H8C H -0.0898 0.3552 0.2463 0.060 Uiso 1 1 calc R . .
C9 C 0.1683(4) 0.5324(3) 0.34959(18) 0.0437(8) Uani 1 1 d . . .
H9A H 0.2428 0.5708 0.3898 0.065 Uiso 1 1 calc R . .
H9B H 0.0722 0.5133 0.3649 0.065 Uiso 1 1 calc R . .
H9C H 0.1655 0.5851 0.3158 0.065 Uiso 1 1 calc R . .
C10 C 0.4267(4) 0.4251(3) 0.40987(16) 0.0380(7) Uani 1 1 d . . .
H10A H 0.4092 0.5011 0.4291 0.057 Uiso 1 1 calc R . .
H10B H 0.5279 0.4351 0.4003 0.057 Uiso 1 1 calc R . .
H10C H 0.4106 0.3723 0.4435 0.057 Uiso 1 1 calc R . .
C11 C 0.5467(5) 0.6074(5) 0.1014(3) 0.0701(14) Uani 1 1 d . . .
H11A H 0.5092 0.6700 0.1277 0.084 Uiso 1 1 calc R . .
H11B H 0.4749 0.5704 0.0592 0.084 Uiso 1 1 calc R . .
C12 C 0.6938(5) 0.6571(4) 0.0815(3) 0.0704(13) Uani 1 1 d . . .
H12A H 0.6830 0.6728 0.0333 0.084 Uiso 1 1 calc R . .
H12B H 0.7437 0.7306 0.1136 0.084 Uiso 1 1 calc R . .
C13 C 0.7761(4) 0.5647(4) 0.0877(2) 0.0552(10) Uani 1 1 d . . .
H13A H 0.8831 0.5981 0.0975 0.066 Uiso 1 1 calc R . .
H13B H 0.7538 0.5051 0.0447 0.066 Uiso 1 1 calc R . .
C14 C 0.7217(4) 0.5137(4) 0.1481(2) 0.0529(10) Uani 1 1 d . . .
H14A H 0.7292 0.4312 0.1444 0.064 Uiso 1 1 calc R . .
H14B H 0.7789 0.5587 0.1928 0.064 Uiso 1 1 calc R . .
C15 C 0.1354(4) -0.0804(3) 0.0127(2) 0.0478(9) Uani 1 1 d . . .
H15A H 0.0882 -0.0616 -0.0304 0.057 Uiso 1 1 calc R . .
H15B H 0.1574 -0.0100 0.0496 0.057 Uiso 1 1 calc R . .
C16 C 0.0374(4) -0.1805(4) 0.0349(2) 0.0550(10) Uani 1 1 d . . .
H16A H -0.0672 -0.1803 0.0221 0.066 Uiso 1 1 calc R . .
H16B H 0.0584 -0.1778 0.0857 0.066 Uiso 1 1 calc R . .
C17 C 0.0764(4) -0.2869(4) -0.0058(2) 0.0557(10) Uani 1 1 d . . .
H17A H 0.0665 -0.3521 0.0206 0.067 Uiso 1 1 calc R . .
H17B H 0.0128 -0.3135 -0.0515 0.067 Uiso 1 1 calc R . .
C18 C 0.2343(4) -0.2431(3) -0.0148(2) 0.0464(8) Uani 1 1 d . . .
H18A H 0.3000 -0.2739 0.0169 0.056 Uiso 1 1 calc R . .
H18B H 0.2486 -0.2694 -0.0633 0.056 Uiso 1 1 calc R . .
C19 C 0.4721(4) -0.0708(3) 0.15770(17) 0.0426(8) Uani 1 1 d . . .
H19A H 0.4037 -0.1481 0.1425 0.051 Uiso 1 1 calc R . .
H19B H 0.4145 -0.0099 0.1622 0.051 Uiso 1 1 calc R . .
C20 C 0.5659(4) -0.0670(4) 0.22593(18) 0.0475(8) Uani 1 1 d . . .
H20A H 0.5169 -0.0437 0.2660 0.057 Uiso 1 1 calc R . .
H20B H 0.5902 -0.1434 0.2289 0.057 Uiso 1 1 calc R . .
C21 C 0.7000(5) 0.0245(4) 0.2228(2) 0.0567(10) Uani 1 1 d . . .
H21A H 0.7873 0.0117 0.2510 0.068 Uiso 1 1 calc R . .
H21B H 0.6866 0.1038 0.2398 0.068 Uiso 1 1 calc R . .
C22 C 0.7147(4) 0.0086(4) 0.1465(2) 0.0545(10) Uani 1 1 d . . .
H22A H 0.7478 0.0853 0.1326 0.065 Uiso 1 1 calc R . .
H22B H 0.7871 -0.0392 0.1367 0.065 Uiso 1 1 calc R . .
Na2 Na 1.0000 1.0000 0.5000 0.0280(3) Uani 1 2 d S . .
O13 O 1.0381(3) 0.82282(18) 0.53529(11) 0.0357(5) Uani 1 1 d . . .
O14 O 0.7490(3) 0.9148(2) 0.47429(13) 0.0424(5) Uani 1 1 d . . .
O15 O 1.0116(3) 0.9237(2) 0.38101(12) 0.0444(6) Uani 1 1 d . . .
C23 C 1.0383(4) 0.7959(3) 0.60331(18) 0.0450(8) Uani 1 1 d . . .
H23A H 0.9416 0.7485 0.6081 0.054 Uiso 1 1 calc R . .
H23B H 1.0615 0.8682 0.6387 0.054 Uiso 1 1 calc R . .
C24 C 1.1556(5) 0.7275(4) 0.6117(2) 0.0560(10) Uani 1 1 d . . .
H24A H 1.2529 0.7804 0.6288 0.067 Uiso 1 1 calc R . .
H24B H 1.1336 0.6728 0.6445 0.067 Uiso 1 1 calc R . .
C25 C 1.1510(6) 0.6635(4) 0.5409(2) 0.0609(12) Uani 1 1 d . . .
H25A H 1.0905 0.5830 0.5351 0.073 Uiso 1 1 calc R . .
H25B H 1.2511 0.6592 0.5317 0.073 Uiso 1 1 calc R . .
C26 C 1.0837(5) 0.7320(3) 0.49198(19) 0.0532(10) Uani 1 1 d . . .
H26A H 1.1565 0.7662 0.4638 0.064 Uiso 1 1 calc R . .
H26B H 0.9985 0.6806 0.4601 0.064 Uiso 1 1 calc R . .
C27 C 0.6481(4) 0.9528(3) 0.4280(2) 0.0465(8) Uani 1 1 d . . .
H27A H 0.6918 0.9720 0.3865 0.056 Uiso 1 1 calc R . .
H27B H 0.6200 1.0228 0.4515 0.056 Uiso 1 1 calc R . .
C28 C 0.5152(4) 0.8505(4) 0.4074(2) 0.0553(10) Uani 1 1 d . . .
H28A H 0.4232 0.8782 0.4020 0.066 Uiso 1 1 calc R . .
H28B H 0.5219 0.8006 0.3633 0.066 Uiso 1 1 calc R . .
C29 C 0.5226(4) 0.7856(3) 0.4671(2) 0.0482(9) Uani 1 1 d . . .
H29A H 0.4722 0.7022 0.4526 0.058 Uiso 1 1 calc R . .
H29B H 0.4793 0.8209 0.5062 0.058 Uiso 1 1 calc R . .
C30 C 0.6847(4) 0.8002(3) 0.4859(2) 0.0415(7) Uani 1 1 d . . .
H30A H 0.7097 0.7936 0.5352 0.050 Uiso 1 1 calc R . .
H30B H 0.7201 0.7400 0.4562 0.050 Uiso 1 1 calc R . .
C31 C 1.1408(4) 0.9632(3) 0.35130(19) 0.0430(8) Uani 1 1 d . . .
H31A H 1.2289 0.9816 0.3871 0.052 Uiso 1 1 calc R . .
H31B H 1.1347 1.0342 0.3314 0.052 Uiso 1 1 calc R . .
C32 C 1.1479(4) 0.8644(3) 0.2951(2) 0.0558(10) Uani 1 1 d . . .
H32A H 1.1958 0.8940 0.2569 0.067 Uiso 1 1 calc R . .
H32B H 1.2016 0.8097 0.3139 0.067 Uiso 1 1 calc R . .
C33 C 0.9907(5) 0.8073(4) 0.2709(2) 0.0657(13) Uani 1 1 d . . .
H33A H 0.9784 0.7225 0.2544 0.079 Uiso 1 1 calc R . .
H33B H 0.9503 0.8423 0.2325 0.079 Uiso 1 1 calc R . .
C34 C 0.9160(4) 0.8286(3) 0.33314(19) 0.0488(9) Uani 1 1 d . . .
H34A H 0.8211 0.8485 0.3195 0.059 Uiso 1 1 calc R . .
H34B H 0.8972 0.7578 0.3547 0.059 Uiso 1 1 calc R . .
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'
Nd Nd -0.1943 3.0179 '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
Cnt Nd1 O1 101.3 . . ?
Cnt Nd1 O2 103.0 . . ?
Cnt Nd1 O4 103.3 . . ?
Cnt Nd1 O5 102.4 . . ?
Cnt Nd1 O7 102.7 . . ?
Cnt Nd1 O8 98.7 . . ?
Cnt Nd1 O10 177.1 . . ?
Cnt Nd1 N1 104.3 . . ?
Cnt Nd1 N2 103.4 . . ?
Cnt Nd1 N3 101.3 . . ?
O10 Nd1 O8 78.78(7) . . ?
O10 Nd1 O5 80.18(7) . . ?
O8 Nd1 O5 117.28(7) . . ?
O10 Nd1 O4 79.43(7) . . ?
O8 Nd1 O4 156.69(7) . . ?
O5 Nd1 O4 50.26(7) . . ?
O10 Nd1 O7 76.85(7) . . ?
O8 Nd1 O7 50.40(6) . . ?
O5 Nd1 O7 67.45(7) . . ?
O4 Nd1 O7 115.96(7) . . ?
O10 Nd1 O2 77.00(7) . . ?
O8 Nd1 O2 116.68(7) . . ?
O5 Nd1 O2 114.73(7) . . ?
O4 Nd1 O2 65.72(7) . . ?
O7 Nd1 O2 152.85(7) . . ?
O10 Nd1 O1 76.41(7) . . ?
O8 Nd1 O1 68.03(7) . . ?
O5 Nd1 O1 154.42(7) . . ?
O4 Nd1 O1 114.35(7) . . ?
O7 Nd1 O1 116.15(7) . . ?
O2 Nd1 O1 49.72(7) . . ?
O10 Nd1 C1 150.90(7) . . ?
O8 Nd1 C1 77.30(7) . . ?
O5 Nd1 C1 125.88(8) . . ?
O4 Nd1 C1 125.93(8) . . ?
O7 Nd1 C1 99.94(8) . . ?
O2 Nd1 C1 99.32(7) . . ?
O1 Nd1 C1 79.41(7) . . ?
O10 Nd1 C2 153.24(7) . . ?
O8 Nd1 C2 105.40(8) . . ?
O5 Nd1 C2 118.61(8) . . ?
O4 Nd1 C2 97.78(8) . . ?
O7 Nd1 C2 126.58(8) . . ?
O2 Nd1 C2 77.65(7) . . ?
O1 Nd1 C2 80.75(7) . . ?
C1 Nd1 C2 29.95(8) . . ?
O10 Nd1 C5 152.69(8) . . ?
O8 Nd1 C5 77.68(8) . . ?
O5 Nd1 C5 98.56(8) . . ?
O4 Nd1 C5 120.83(8) . . ?
O7 Nd1 C5 77.54(8) . . ?
O2 Nd1 C5 126.46(7) . . ?
O1 Nd1 C5 106.97(8) . . ?
C1 Nd1 C5 29.92(8) . . ?
C2 Nd1 C5 49.25(8) . . ?
O10 Nd1 C4 156.17(8) . . ?
O8 Nd1 C4 105.95(8) . . ?
O5 Nd1 C4 76.94(8) . . ?
O4 Nd1 C4 90.92(8) . . ?
O7 Nd1 C4 88.21(8) . . ?
O2 Nd1 C4 118.90(8) . . ?
O1 Nd1 C4 127.26(8) . . ?
C1 Nd1 C4 49.45(8) . . ?
C2 Nd1 C4 49.19(8) . . ?
C5 Nd1 C4 29.98(8) . . ?
O10 Nd1 C3 156.57(8) . . ?
O8 Nd1 C3 124.60(8) . . ?
O5 Nd1 C3 88.77(8) . . ?
O4 Nd1 C3 77.64(8) . . ?
O7 Nd1 C3 117.87(8) . . ?
O2 Nd1 C3 89.23(8) . . ?
O1 Nd1 C3 109.02(8) . . ?
C1 Nd1 C3 49.39(8) . . ?
C2 Nd1 C3 29.85(8) . . ?
C5 Nd1 C3 49.21(8) . . ?
C4 Nd1 C3 29.67(8) . . ?
O10 Nd1 N2 79.49(7) . . ?
O8 Nd1 N2 139.94(7) . . ?
O5 Nd1 N2 25.17(7) . . ?
O4 Nd1 N2 25.10(7) . . ?
O7 Nd1 N2 91.95(7) . . ?
O2 Nd1 N2 90.36(7) . . ?
O1 Nd1 N2 136.92(7) . . ?
C1 Nd1 N2 129.61(7) . . ?
C2 Nd1 N2 109.13(8) . . ?
C5 Nd1 N2 110.76(8) . . ?
C4 Nd1 N2 82.63(8) . . ?
C3 Nd1 N2 81.77(8) . . ?
O10 Nd1 N3 77.10(7) . . ?
O8 Nd1 N3 25.14(7) . . ?
O5 Nd1 N3 92.53(7) . . ?
O4 Nd1 N3 138.90(7) . . ?
O7 Nd1 N3 25.28(7) . . ?
O2 Nd1 N3 138.03(7) . . ?
O1 Nd1 N3 92.21(7) . . ?
C1 Nd1 N3 87.96(7) . . ?
C2 Nd1 N3 117.88(8) . . ?
C5 Nd1 N3 75.71(8) . . ?
C4 Nd1 N3 97.22(8) . . ?
C3 Nd1 N3 124.33(8) . . ?
N2 Nd1 N3 116.45(7) . . ?
O10 Nd1 N1 74.49(7) . . ?
O8 Nd1 N1 92.17(7) . . ?
O5 Nd1 N1 136.25(7) . . ?
O4 Nd1 N1 89.90(7) . . ?
O7 Nd1 N1 136.61(7) . . ?
O2 Nd1 N1 24.90(7) . . ?
O1 Nd1 N1 24.84(7) . . ?
C1 Nd1 N1 90.06(7) . . ?
C2 Nd1 N1 78.92(7) . . ?
C5 Nd1 N1 119.98(7) . . ?
C4 Nd1 N1 127.69(8) . . ?
C3 Nd1 N1 100.69(8) . . ?
N2 Nd1 N1 113.70(7) . . ?
N3 Nd1 N1 115.19(7) . . ?
O11 Na1 O11 180.00(15) 2_655 . ?
O11 Na1 O12 92.95(8) 2_655 . ?
O11 Na1 O12 87.05(8) . . ?
O11 Na1 O12 87.05(8) 2_655 2_655 ?
O11 Na1 O12 92.95(8) . 2_655 ?
O12 Na1 O12 180.00(11) . 2_655 ?
O11 Na1 O3 86.53(8) 2_655 2_655 ?
O11 Na1 O3 93.47(8) . 2_655 ?
O12 Na1 O3 86.46(8) . 2_655 ?
O12 Na1 O3 93.54(8) 2_655 2_655 ?
O11 Na1 O3 93.47(8) 2_655 . ?
O11 Na1 O3 86.53(8) . . ?
O12 Na1 O3 93.54(8) . . ?
O12 Na1 O3 86.46(8) 2_655 . ?
O3 Na1 O3 180.00(13) 2_655 . ?
N1 O1 Nd1 95.64(15) . . ?
N1 O2 Nd1 97.19(16) . . ?
N1 O3 Na1 150.9(2) . . ?
N2 O4 Nd1 96.41(16) . . ?
N2 O5 Nd1 96.68(15) . . ?
N3 O7 Nd1 96.16(16) . . ?
N3 O8 Nd1 97.02(15) . . ?
C11 O10 C14 108.8(3) . . ?
C11 O10 Nd1 127.1(2) . . ?
C14 O10 Nd1 123.13(19) . . ?
C18 O11 C15 109.0(3) . . ?
C18 O11 Na1 123.5(2) . . ?
C15 O11 Na1 127.3(2) . . ?
C19 O12 C22 109.1(3) . . ?
C19 O12 Na1 121.89(19) . . ?
C22 O12 Na1 118.2(2) . . ?
O3 N1 O1 121.8(3) . . ?
O3 N1 O2 120.9(3) . . ?
O1 N1 O2 117.3(2) . . ?
O3 N1 Nd1 177.3(2) . . ?
O1 N1 Nd1 59.52(13) . . ?
O2 N1 Nd1 57.91(13) . . ?
O6 N2 O4 121.6(3) . . ?
O6 N2 O5 121.9(3) . . ?
O4 N2 O5 116.6(2) . . ?
O6 N2 Nd1 178.3(2) . . ?
O4 N2 Nd1 58.48(13) . . ?
O5 N2 Nd1 58.15(13) . . ?
O9 N3 O8 121.6(3) . . ?
O9 N3 O7 122.0(3) . . ?
O8 N3 O7 116.4(2) . . ?
O9 N3 Nd1 177.5(2) . . ?
O8 N3 Nd1 57.84(13) . . ?
O7 N3 Nd1 58.56(13) . . ?
C5 C1 C2 107.7(2) . . ?
C5 C1 C6 125.5(3) . . ?
C2 C1 C6 126.8(3) . . ?
C5 C1 Nd1 75.29(15) . . ?
C2 C1 Nd1 75.17(15) . . ?
C6 C1 Nd1 115.99(18) . . ?
C1 C2 C3 108.4(2) . . ?
C1 C2 C7 126.4(3) . . ?
C3 C2 C7 125.0(3) . . ?
C1 C2 Nd1 74.89(15) . . ?
C3 C2 Nd1 75.78(15) . . ?
C7 C2 Nd1 119.60(18) . . ?
C4 C3 C2 107.9(2) . . ?
C4 C3 C8 125.9(3) . . ?
C2 C3 C8 126.1(3) . . ?
C4 C3 Nd1 74.88(16) . . ?
C2 C3 Nd1 74.37(15) . . ?
C8 C3 Nd1 120.61(19) . . ?
C3 C4 C5 108.0(2) . . ?
C3 C4 C9 126.5(3) . . ?
C5 C4 C9 125.3(3) . . ?
C3 C4 Nd1 75.44(15) . . ?
C5 C4 Nd1 74.69(15) . . ?
C9 C4 Nd1 120.5(2) . . ?
C1 C5 C4 108.1(2) . . ?
C1 C5 C10 126.3(3) . . ?
C4 C5 C10 125.3(3) . . ?
C1 C5 Nd1 74.79(15) . . ?
C4 C5 Nd1 75.33(15) . . ?
C10 C5 Nd1 120.44(19) . . ?
O10 C11 C12 106.6(3) . . ?
C13 C12 C11 104.0(3) . . ?
C12 C13 C14 102.9(3) . . ?
O10 C14 C13 104.9(3) . . ?
O11 C15 C16 105.9(3) . . ?
C15 C16 C17 102.7(3) . . ?
C18 C17 C16 103.8(3) . . ?
O11 C18 C17 107.7(3) . . ?
O12 C19 C20 105.6(3) . . ?
C21 C20 C19 102.1(3) . . ?
C20 C21 C22 103.7(3) . . ?
O12 C22 C21 106.7(3) . . ?
O14 Na2 O14 180.000(1) 2_776 . ?
O14 Na2 O13 91.32(8) 2_776 . ?
O14 Na2 O13 88.68(8) . . ?
O14 Na2 O13 88.68(8) 2_776 2_776 ?
O14 Na2 O13 91.32(8) . 2_776 ?
O13 Na2 O13 180.00(10) . 2_776 ?
O14 Na2 O15 86.09(9) 2_776 2_776 ?
O14 Na2 O15 93.91(9) . 2_776 ?
O13 Na2 O15 88.89(8) . 2_776 ?
O13 Na2 O15 91.11(8) 2_776 2_776 ?
O14 Na2 O15 93.91(9) 2_776 . ?
O14 Na2 O15 86.09(9) . . ?
O13 Na2 O15 91.11(8) . . ?
O13 Na2 O15 88.89(8) 2_776 . ?
O15 Na2 O15 180.000(1) 2_776 . ?
C23 O13 C26 108.6(2) . . ?
C23 O13 Na2 126.52(19) . . ?
C26 O13 Na2 124.4(2) . . ?
C27 O14 C30 109.8(3) . . ?
C27 O14 Na2 124.2(2) . . ?
C30 O14 Na2 123.8(2) . . ?
C34 O15 C31 109.1(3) . . ?
C34 O15 Na2 130.6(2) . . ?
C31 O15 Na2 119.68(19) . . ?
O13 C23 C24 105.1(3) . . ?
C25 C24 C23 103.8(3) . . ?
C24 C25 C26 105.8(3) . . ?
O13 C26 C25 106.3(3) . . ?
O14 C27 C28 105.4(3) . . ?
C29 C28 C27 103.4(3) . . ?
C28 C29 C30 101.6(3) . . ?
O14 C30 C29 105.5(3) . . ?
O15 C31 C32 106.1(3) . . ?
C33 C32 C31 102.8(3) . . ?
C32 C33 C34 105.1(3) . . ?
O15 C34 C33 107.1(3) . . ?
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 Cnt 2.472 . ?
Nd1 O10 2.530(2) . ?
Nd1 O8 2.537(2) . ?
Nd1 O5 2.538(2) . ?
Nd1 O4 2.546(2) . ?
Nd1 O7 2.552(2) . ?
Nd1 O2 2.555(2) . ?
Nd1 O1 2.591(2) . ?
Nd1 C1 2.741(3) . ?
Nd1 C2 2.745(3) . ?
Nd1 C5 2.748(3) . ?
Nd1 C4 2.756(3) . ?
Nd1 C3 2.763(3) . ?
Nd1 N2 2.968(2) . ?
Nd1 N3 2.974(2) . ?
Nd1 N1 2.992(2) . ?
Na1 O11 2.354(2) 2_655 ?
Na1 O11 2.354(2) . ?
Na1 O12 2.371(2) . ?
Na1 O12 2.371(2) 2_655 ?
Na1 O3 2.433(2) 2_655 ?
Na1 O3 2.433(2) . ?
O1 N1 1.263(3) . ?
O2 N1 1.270(3) . ?
O3 N1 1.227(3) . ?
O4 N2 1.267(3) . ?
O5 N2 1.271(3) . ?
O6 N2 1.221(3) . ?
O7 N3 1.278(3) . ?
O8 N3 1.273(3) . ?
O9 N3 1.216(3) . ?
O10 C11 1.432(4) . ?
O10 C14 1.459(4) . ?
O11 C18 1.430(4) . ?
O11 C15 1.436(4) . ?
O12 C19 1.429(4) . ?
O12 C22 1.438(4) . ?
C1 C5 1.417(4) . ?
C1 C2 1.417(4) . ?
C1 C6 1.507(4) . ?
C2 C3 1.419(4) . ?
C2 C7 1.511(4) . ?
C3 C4 1.413(4) . ?
C3 C8 1.506(4) . ?
C4 C5 1.423(4) . ?
C4 C9 1.506(4) . ?
C5 C10 1.513(4) . ?
C11 C12 1.509(6) . ?
C12 C13 1.481(6) . ?
C13 C14 1.505(5) . ?
C15 C16 1.499(5) . ?
C16 C17 1.526(6) . ?
C17 C18 1.512(5) . ?
C19 C20 1.510(5) . ?
C20 C21 1.501(6) . ?
C21 C22 1.509(5) . ?
Na2 O14 2.339(2) 2_776 ?
Na2 O14 2.339(2) . ?
Na2 O13 2.394(2) . ?
Na2 O13 2.394(2) 2_776 ?
Na2 O15 2.401(2) 2_776 ?
Na2 O15 2.401(2) . ?
O13 C23 1.420(4) . ?
O13 C26 1.439(4) . ?
O14 C27 1.429(4) . ?
O14 C30 1.434(4) . ?
O15 C34 1.431(4) . ?
O15 C31 1.432(4) . ?
C23 C24 1.510(5) . ?
C24 C25 1.474(6) . ?
C25 C26 1.516(5) . ?
C27 C28 1.524(5) . ?
C28 C29 1.499(6) . ?
C29 C30 1.499(5) . ?
C31 C32 1.505(5) . ?
C32 C33 1.488(6) . ?
C33 C34 1.493(5) . ?
