#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:40:34 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179122 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/84/4308494.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_4308494
loop_
_publ_author_name
'Mathieu Roger'
'Thérèse Arliguie'
'Pierre Thuéry'
'Marc Fourmigué'
'Michel Ephritikhine'
_publ_contact_author_address
;
      CEA/Saclay, SCM (CNRS URA 331)
      Bât. 125
      91191 Gif-sur-Yvette
      France
;
_publ_contact_author_email       arliguie@drecam.cea.fr
_publ_contact_author_fax         '33 (0) 1 69 08 66 40'
_publ_contact_author_name        'T. Arliguie'
_publ_contact_author_phone       '33 (0) 1 69 08 60 42'
_publ_section_title
;
Tris(dithiolene) Complexes of Neodymium and Cerium: Mononuclear Species,
Chains, and Honeycomb Networks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              584
_journal_page_last               593
_journal_paper_doi               10.1021/ic049055i
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C46 H80 Na3 Nd O13 S12'
_chemical_formula_weight         1439.03
_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     patter
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                118.159(4)
_cell_angle_beta                 92.238(4)
_cell_angle_gamma                94.281(4)
_cell_formula_units_Z            2
_cell_length_a                   10.1439(8)
_cell_length_b                   18.4818(11)
_cell_length_c                   19.2305(15)
_cell_measurement_reflns_used    21654
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.98
_cell_volume                     3158.4(4)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD software (Nonius B.V., 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_sigmaI/netI    0.1058
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21654
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    1.294
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'program DELABS from PLATON (Spek, 2000)'
_exptl_crystal_colour            'translucent light green'
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1490
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.532
_refine_diff_density_min         -1.280
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         10947
_refine_ls_number_restraints     247
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0886P)²+11.3004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1738
_refine_ls_wR_factor_ref         0.1937
_reflns_number_gt                7873
_reflns_number_total             10947
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049055isi20041215_120324_4.cif
_cod_data_source_block           3.3THF
_cod_database_code               4308494
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
Nd Nd 0.72400(4) 0.67581(3) 0.83659(3) 0.02678(15) Uani 1 1 d . . .
Na1 Na 0.4996(4) 0.6069(2) 0.6277(2) 0.0404(8) Uani 1 1 d . . .
Na2 Na 0.5165(3) 0.8742(2) 0.9644(2) 0.0377(8) Uani 1 1 d . . .
Na3 Na 0.5016(3) 0.5255(2) 0.8962(2) 0.0358(8) Uani 1 1 d . . .
S1A S 0.7708(2) 0.59693(14) 0.67175(13) 0.0360(5) Uani 1 1 d . . .
S2A S 0.5251(2) 0.53600(12) 0.74832(12) 0.0291(4) Uani 1 1 d . . .
S3A S 0.6729(2) 0.40525(13) 0.74520(14) 0.0377(5) Uani 1 1 d . . .
S4A S 0.9236(2) 0.46894(16) 0.66318(15) 0.0448(6) Uani 1 1 d . . .
C1A C 0.7736(9) 0.5147(6) 0.6932(5) 0.038(2) Uani 1 1 d . . .
C2A C 0.6739(8) 0.4885(5) 0.7242(5) 0.0299(18) Uani 1 1 d . . .
C3A C 0.8477(9) 0.3926(6) 0.7511(6) 0.043(2) Uani 1 1 d . . .
H3A1 H 0.8935 0.4419 0.7950 0.052 Uiso 1 1 calc R . .
H3A2 H 0.8582 0.3466 0.7613 0.052 Uiso 1 1 calc R . .
C4A C 0.9113(10) 0.3767(6) 0.6745(6) 0.047(2) Uani 1 1 d . . .
H4A1 H 0.8582 0.3324 0.6294 0.056 Uiso 1 1 calc R . .
H4A2 H 0.9991 0.3598 0.6759 0.056 Uiso 1 1 calc R . .
S1B S 0.7915(2) 0.85140(13) 0.91715(13) 0.0347(5) Uani 1 1 d . . .
S2B S 0.5345(2) 0.75273(13) 0.78318(13) 0.0319(5) Uani 1 1 d . . .
S3B S 0.6675(3) 0.78578(16) 0.66833(15) 0.0504(7) Uani 1 1 d . . .
S4B S 0.9179(2) 0.90403(15) 0.81389(17) 0.0473(6) Uani 1 1 d . . .
C1B C 0.7821(9) 0.8426(5) 0.8215(5) 0.036(2) Uani 1 1 d . . .
C2B C 0.6800(9) 0.7990(5) 0.7655(5) 0.036(2) Uani 1 1 d . . .
C3B C 0.8343(13) 0.8129(8) 0.6555(7) 0.068(3) Uani 1 1 d . . .
H3B1 H 0.8902 0.7734 0.6574 0.082 Uiso 1 1 calc R . .
H3B2 H 0.8372 0.8094 0.6037 0.082 Uiso 1 1 calc R . .
C4B C 0.8896(13) 0.8996(7) 0.7184(7) 0.062(3) Uani 1 1 d . . .
H4B1 H 0.8276 0.9385 0.7221 0.075 Uiso 1 1 calc R . .
H4B2 H 0.9725 0.9153 0.7031 0.075 Uiso 1 1 calc R . .
S1C S 0.7805(2) 0.59161(12) 0.92609(12) 0.0305(5) Uani 1 1 d . . .
S2C S 0.5405(2) 0.71218(12) 0.95673(12) 0.0280(4) Uani 1 1 d . . .
S3C S 0.6985(2) 0.84787(13) 1.09172(13) 0.0350(5) Uani 1 1 d . . .
S4C S 0.9435(2) 0.71890(15) 1.06260(14) 0.0388(5) Uani 1 1 d . . .
C1C C 0.7915(8) 0.6948(5) 1.0028(5) 0.0303(18) Uani 1 1 d . . .
C2C C 0.6931(8) 0.7439(5) 1.0159(5) 0.0294(18) Uani 1 1 d . . .
C3C C 0.8732(10) 0.8786(6) 1.1216(6) 0.045(2) Uani 1 1 d . . .
H3C1 H 0.9180 0.8792 1.0782 0.054 Uiso 1 1 calc R . .
H3C2 H 0.8853 0.9340 1.1659 0.054 Uiso 1 1 calc R . .
C4C C 0.9346(9) 0.8198(6) 1.1452(6) 0.042(2) Uani 1 1 d . . .
H4C1 H 0.8826 0.8142 1.1840 0.050 Uiso 1 1 calc R . .
H4C2 H 1.0234 0.8435 1.1701 0.050 Uiso 1 1 calc R . .
O1 O 0.9760(6) 0.6780(4) 0.8379(4) 0.0368(14) Uani 1 1 d . . .
O2 O 0.3494(7) 0.6653(4) 0.5639(4) 0.0425(15) Uani 1 1 d . . .
O3 O 0.5807(6) 0.5949(4) 0.4977(4) 0.0426(15) Uani 1 1 d . . .
O4 O 0.7271(6) 0.4571(4) 0.3980(4) 0.0438(16) Uani 1 1 d . . .
O5 O 0.4251(8) 0.9700(5) 0.9054(5) 0.077(2) Uani 1 1 d DU . .
O6 O 0.2773(10) 0.8683(6) 0.9603(6) 0.036(3) Uani 1 1 d DU . .
O7 O 0.3995(9) 0.9015(5) 1.0960(6) 0.086(3) Uani 1 1 d DU . .
O8 O 0.2755(6) 0.5487(4) 0.9357(4) 0.0485(17) Uani 1 1 d . . .
O9 O 0.3436(7) 0.3971(4) 0.8269(4) 0.0470(17) Uani 1 1 d . . .
O10 O 0.5712(7) 0.4054(4) 0.9167(4) 0.0525(18) Uani 1 1 d . . .
C1 C 1.0670(10) 0.6325(6) 0.8570(6) 0.045(2) Uani 1 1 d . . .
H1A H 1.0346 0.5743 0.8315 0.054 Uiso 1 1 calc R . .
H1B H 1.0774 0.6529 0.9138 0.054 Uiso 1 1 calc R . .
C2 C 1.1977(12) 0.6452(9) 0.8269(8) 0.069(3) Uani 1 1 d . . .
H2A H 1.2621 0.6810 0.8707 0.083 Uiso 1 1 calc R . .
H2B H 1.2329 0.5929 0.7963 0.083 Uiso 1 1 calc R . .
C3 C 1.1691(13) 0.6829(8) 0.7778(8) 0.063(3) Uani 1 1 d . . .
H3A H 1.1580 0.6415 0.7224 0.076 Uiso 1 1 calc R . .
H3B H 1.2410 0.7241 0.7851 0.076 Uiso 1 1 calc R . .
C4 C 1.0454(10) 0.7215(6) 0.8026(6) 0.047(2) Uani 1 1 d . . .
H4A H 1.0649 0.7795 0.8406 0.057 Uiso 1 1 calc R . .
H4B H 0.9922 0.7167 0.7573 0.057 Uiso 1 1 calc R . .
C5 C 0.3637(10) 0.6259(6) 0.4787(6) 0.047(2) Uani 1 1 d . . .
H5A H 0.3098 0.6502 0.4541 0.057 Uiso 1 1 calc R . .
H5B H 0.3343 0.5674 0.4546 0.057 Uiso 1 1 calc R . .
C6 C 0.5056(10) 0.6384(6) 0.4669(6) 0.043(2) Uani 1 1 d . . .
H6A H 0.5168 0.6173 0.4110 0.051 Uiso 1 1 calc R . .
H6B H 0.5368 0.6968 0.4943 0.051 Uiso 1 1 calc R . .
C7 C 0.7173(10) 0.6028(6) 0.4868(6) 0.045(2) Uani 1 1 d . . .
H7A H 0.7689 0.5989 0.5282 0.054 Uiso 1 1 calc R . .
H7B H 0.7415 0.6569 0.4917 0.054 Uiso 1 1 calc R . .
C8 C 0.7512(10) 0.5392(6) 0.4091(6) 0.044(2) Uani 1 1 d . . .
H8A H 0.6997 0.5433 0.3678 0.053 Uiso 1 1 calc R . .
H8B H 0.8442 0.5500 0.4037 0.053 Uiso 1 1 calc R . .
C9 C 0.8236(11) 0.4353(7) 0.4374(7) 0.056(3) Uani 1 1 d . . .
H9A H 0.8289 0.4722 0.4940 0.067 Uiso 1 1 calc R . .
H9B H 0.9100 0.4389 0.4187 0.067 Uiso 1 1 calc R . .
C10 C 0.7819(10) 0.3474(6) 0.4198(6) 0.049(2) Uani 1 1 d . . .
H10A H 0.7912 0.3106 0.3644 0.059 Uiso 1 1 calc R . .
H10B H 0.8414 0.3329 0.4509 0.059 Uiso 1 1 calc R . .
C11 C 0.2810(10) 0.9431(9) 0.8884(9) 0.097(5) Uani 1 1 d DU . .
H11A H 0.2665 0.8916 0.8392 0.117 Uiso 1 1 calc R . .
H11B H 0.2368 0.9840 0.8810 0.117 Uiso 1 1 calc R . .
C12 C 0.218(2) 0.9309(12) 0.9531(12) 0.109(8) Uani 1 1 d DU . .
H12A H 0.2313 0.9818 1.0029 0.131 Uiso 1 1 calc R . .
H12B H 0.1233 0.9154 0.9395 0.131 Uiso 1 1 calc R . .
C13 C 0.210(3) 0.8335(13) 1.0026(12) 0.102(10) Uani 1 1 d DU . .
H13A H 0.2191 0.7749 0.9778 0.122 Uiso 1 1 calc R . .
H13B H 0.1162 0.8400 0.9996 0.122 Uiso 1 1 calc R . .
C14 C 0.2621(13) 0.8727(13) 1.0875(12) 0.126(7) Uani 1 1 d DU . .
H14A H 0.2125 0.9186 1.1189 0.152 Uiso 1 1 calc R . .
H14B H 0.2508 0.8328 1.1067 0.152 Uiso 1 1 calc R . .
C15A C 0.3850(15) 0.9891(7) 1.1321(11) 0.047(5) Uani 0.50 1 d PDU . .
C15B C 0.444(2) 0.9667(10) 1.1747(8) 0.061(6) Uani 0.50 1 d PDU . .
C16 C 0.5184(14) 1.0353(11) 1.1628(11) 0.079(5) Uani 1 1 d DU . .
C17 C 0.1747(12) 0.4823(7) 0.9054(8) 0.063(3) Uani 1 1 d . . .
H17A H 0.0895 0.5014 0.9016 0.075 Uiso 1 1 calc R . .
H17B H 0.1696 0.4573 0.9398 0.075 Uiso 1 1 calc R . .
C18 C 0.2087(11) 0.4217(7) 0.8261(7) 0.057(3) Uani 1 1 d . . .
H18A H 0.1450 0.3730 0.8055 0.069 Uiso 1 1 calc R . .
H18B H 0.2016 0.4453 0.7907 0.069 Uiso 1 1 calc R . .
C19 C 0.3527(10) 0.3467(6) 0.8650(6) 0.045(2) Uani 1 1 d . . .
H19A H 0.2942 0.2959 0.8359 0.054 Uiso 1 1 calc R . .
H19B H 0.3256 0.3757 0.9183 0.054 Uiso 1 1 calc R . .
C20 C 0.4919(10) 0.3277(6) 0.8674(6) 0.044(2) Uani 1 1 d . . .
H20A H 0.4991 0.2905 0.8896 0.053 Uiso 1 1 calc R . .
H20B H 0.5216 0.3018 0.8145 0.053 Uiso 1 1 calc R . .
C21 C 0.7108(12) 0.3953(8) 0.9221(8) 0.067(3) Uani 1 1 d . . .
H21A H 0.7328 0.3498 0.8731 0.081 Uiso 1 1 calc R . .
H21B H 0.7640 0.4450 0.9306 0.081 Uiso 1 1 calc R . .
C22 C 0.7389(12) 0.3790(8) 0.9863(7) 0.061(3) Uani 1 1 d . . .
H22A H 0.8289 0.3642 0.9851 0.073 Uiso 1 1 calc R . .
H22B H 0.6792 0.3324 0.9799 0.073 Uiso 1 1 calc R . .
O11 O 0.867(4) 0.0723(17) 0.644(2) 0.097(13) Uani 1 1 d DU . .
C23 C 0.881(3) 0.1566(19) 0.661(2) 0.054(11) Uani 1 1 d DU . .
H23A H 0.8947 0.1594 0.6130 0.065 Uiso 1 1 calc R . .
H23B H 0.9583 0.1855 0.6983 0.065 Uiso 1 1 calc R . .
C24 C 0.759(12) 0.199(7) 0.697(12) 0.11(2) Uani 1 1 d DU . .
H24A H 0.7832 0.2529 0.7420 0.343 Uiso 1 1 calc R . .
H24B H 0.7037 0.2051 0.6578 0.343 Uiso 1 1 calc R . .
C25 C 0.687(3) 0.140(2) 0.721(3) 0.073(14) Uani 1 1 d DU . .
H25A H 0.6011 0.1174 0.6917 0.088 Uiso 1 1 calc R . .
H25B H 0.6747 0.1681 0.7775 0.088 Uiso 1 1 calc R . .
C26 C 0.780(3) 0.0733(19) 0.701(2) 0.091(11) Uani 1 1 d DU . .
H26A H 0.8318 0.0834 0.7492 0.109 Uiso 1 1 calc R . .
H26B H 0.7283 0.0200 0.6806 0.109 Uiso 1 1 calc R . .
O12 O 0.252(2) 0.2552(15) 0.6298(13) 0.091(7) Uani 1 1 d DU . .
C27 C 0.179(3) 0.2223(13) 0.5550(13) 0.077(7) Uani 1 1 d DU . .
H27A H 0.2124 0.2471 0.5237 0.093 Uiso 1 1 calc R . .
H27B H 0.0849 0.2285 0.5601 0.093 Uiso 1 1 calc R . .
C28 C 0.206(3) 0.1333(13) 0.521(3) 0.060(12) Uani 1 1 d DU . .
H28A H 0.1813 0.1035 0.4645 0.072 Uiso 1 1 calc R . .
H28B H 0.1567 0.1063 0.5463 0.072 Uiso 1 1 calc R . .
C29 C 0.355(3) 0.1382(18) 0.5389(17) 0.132(14) Uani 1 1 d DU . .
H29A H 0.4057 0.1526 0.5048 0.158 Uiso 1 1 calc R . .
H29B H 0.3812 0.0878 0.5366 0.158 Uiso 1 1 calc R . .
C30 C 0.361(3) 0.2085(16) 0.6230(15) 0.082(8) Uani 1 1 d DU . .
H30A H 0.3569 0.1868 0.6601 0.099 Uiso 1 1 calc R . .
H30B H 0.4440 0.2436 0.6354 0.099 Uiso 1 1 calc R . .
O13 O 0.387(2) 0.9515(16) 0.6128(18) 0.092(12) Uani 1 1 d DU . .
C31 C 0.333(3) 0.8682(13) 0.5868(14) 0.100(10) Uani 1 1 d DU . .
C32A C 0.184(3) 0.861(2) 0.567(4) 0.11(2) Uani 0.50 1 d PDU . .
C32B C 0.238(2) 0.8672(10) 0.6452(13) 0.073(7) Uani 0.50 1 d PDU . .
C33A C 0.156(3) 0.951(3) 0.617(4) 0.13(3) Uani 0.50 1 d PDU . .
C33B C 0.2176(16) 0.9574(9) 0.6945(10) 0.094(5) Uani 0.50 1 d PDU . .
C34 C 0.288(3) 1.0030(14) 0.6566(16) 0.100(10) Uani 1 1 d DU . .
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'
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'
S S 0.1246 0.1234 '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
O1 Nd S1B 81.55(14) . . ?
O1 Nd S1A 76.22(15) . . ?
S1B Nd S1A 114.19(7) . . ?
O1 Nd S1C 77.81(14) . . ?
S1B Nd S1C 116.03(6) . . ?
S1A Nd S1C 118.12(6) . . ?
O1 Nd S2C 133.63(15) . . ?
S1B Nd S2C 83.60(6) . . ?
S1A Nd S2C 148.88(6) . . ?
S1C Nd S2C 69.98(6) . . ?
O1 Nd S2B 132.93(14) . . ?
S1B Nd S2B 70.51(6) . . ?
S1A Nd S2B 81.64(7) . . ?
S1C Nd S2B 148.55(6) . . ?
S2C Nd S2B 80.85(6) . . ?
O1 Nd S2A 128.05(14) . . ?
S1B Nd S2A 148.60(6) . . ?
S1A Nd S2A 70.34(6) . . ?
S1C Nd S2A 84.20(6) . . ?
S2C Nd S2A 81.38(6) . . ?
S2B Nd S2A 79.95(6) . . ?
O1 Nd C1A 74.9(2) . . ?
S1B Nd C1A 144.36(18) . . ?
S1A Nd C1A 34.28(18) . . ?
S1C Nd C1A 84.89(18) . . ?
S2C Nd C1A 131.89(18) . . ?
S2B Nd C1A 107.29(18) . . ?
S2A Nd C1A 55.07(18) . . ?
O4 Na1 O2 67.8(2) 2_666 . ?
O4 Na1 O3 108.8(2) 2_666 . ?
O2 Na1 O3 67.1(2) . . ?
O4 Na1 S1A 145.2(2) 2_666 . ?
O2 Na1 S1A 145.9(2) . . ?
O3 Na1 S1A 87.26(18) . . ?
O4 Na1 S2B 109.9(2) 2_666 . ?
O2 Na1 S2B 96.15(19) . . ?
O3 Na1 S2B 126.9(2) . . ?
S1A Na1 S2B 81.05(11) . . ?
O4 Na1 S2A 83.96(19) 2_666 . ?
O2 Na1 S2A 146.0(2) . . ?
O3 Na1 S2A 143.5(2) . . ?
S1A Na1 S2A 66.48(9) . . ?
S2B Na1 S2A 75.49(10) . . ?
O4 Na1 S3B 140.0(2) 2_666 . ?
O2 Na1 S3B 76.88(18) . . ?
O3 Na1 S3B 71.87(17) . . ?
S1A Na1 S3B 73.75(11) . . ?
S2B Na1 S3B 55.05(9) . . ?
S2A Na1 S3B 120.04(12) . . ?
O6 Na2 O7 61.5(3) . . ?
O6 Na2 O5 68.9(3) . . ?
O7 Na2 O5 110.1(3) . . ?
O6 Na2 O5 98.1(3) . 2_677 ?
O7 Na2 O5 63.4(3) . 2_677 ?
O5 Na2 O5 79.3(3) . 2_677 ?
O6 Na2 S2C 97.4(3) . . ?
O7 Na2 S2C 81.7(2) . . ?
O5 Na2 S2C 152.0(2) . . ?
O5 Na2 S2C 127.9(2) 2_677 . ?
O6 Na2 S1B 162.7(3) . . ?
O7 Na2 S1B 134.4(2) . . ?
O5 Na2 S1B 105.0(2) . . ?
O5 Na2 S1B 96.5(2) 2_677 . ?
S2C Na2 S1B 80.70(10) . . ?
O6 Na2 S2B 96.9(3) . . ?
O7 Na2 S2B 146.4(2) . . ?
O5 Na2 S2B 81.8(2) . . ?
O5 Na2 S2B 149.7(3) 2_677 . ?
S2C Na2 S2B 75.62(9) . . ?
S1B Na2 S2B 65.87(9) . . ?
O6 Na2 S3C 123.6(3) . . ?
O7 Na2 S3C 65.7(2) . . ?
O5 Na2 S3C 152.0(2) . . ?
O5 Na2 S3C 74.20(19) 2_677 . ?
S2C Na2 S3C 55.91(8) . . ?
S1B Na2 S3C 69.54(9) . . ?
S2B Na2 S3C 117.69(12) . . ?
O8 Na3 O9 67.5(3) . . ?
O8 Na3 O10 108.0(3) . . ?
O9 Na3 O10 66.4(2) . . ?
O8 Na3 S1C 147.0(2) . . ?
O9 Na3 S1C 144.7(2) . . ?
O10 Na3 S1C 88.23(19) . . ?
O8 Na3 S2A 109.0(2) . . ?
O9 Na3 S2A 91.64(18) . . ?
O10 Na3 S2A 124.3(2) . . ?
S1C Na3 S2A 82.61(10) . . ?
O8 Na3 S2C 85.0(2) . . ?
O9 Na3 S2C 145.6(2) . . ?
O10 Na3 S2C 145.5(2) . . ?
S1C Na3 S2C 67.02(9) . . ?
S2A Na3 S2C 77.62(10) . . ?
O8 Na3 S3A 142.3(2) . . ?
O9 Na3 S3A 78.6(2) . . ?
O10 Na3 S3A 70.76(18) . . ?
S1C Na3 S3A 69.67(9) . . ?
S2A Na3 S3A 54.55(8) . . ?
S2C Na3 S3A 118.00(12) . . ?
C1A S1A Na1 108.6(3) . . ?
Nd S1A Na1 91.18(10) . . ?
C2A S2A Nd 78.3(3) . . ?
C2A S2A Na3 95.9(3) . . ?
Nd S2A Na3 87.33(8) . . ?
C2A S2A Na1 102.0(3) . . ?
Nd S2A Na1 85.28(8) . . ?
Na3 S2A Na1 158.75(12) . . ?
C2A S3A C3A 102.5(5) . . ?
C2A S3A Na3 83.1(3) . . ?
C3A S3A Na3 126.2(3) . . ?
C1A S4A C4A 106.5(5) . . ?
C2A C1A S1A 125.1(7) . . ?
C2A C1A S4A 126.3(7) . . ?
S1A C1A S4A 108.5(5) . . ?
C2A C1A Nd 78.5(5) . . ?
S1A C1A Nd 67.3(3) . . ?
S4A C1A Nd 130.3(4) . . ?
C1A C2A S3A 126.1(7) . . ?
C1A C2A S2A 122.7(7) . . ?
S3A C2A S2A 111.2(5) . . ?
C4A C3A S3A 112.1(7) . . ?
C3A C4A S4A 110.8(7) . . ?
C1B S1B Nd 85.2(3) . . ?
C1B S1B Na2 104.0(3) . . ?
Nd S1B Na2 89.76(9) . . ?
C2B S2B Nd 83.0(3) . . ?
C2B S2B Na1 96.1(3) . . ?
Nd S2B Na1 90.21(9) . . ?
C2B S2B Na2 100.5(3) . . ?
Nd S2B Na2 85.68(8) . . ?
Na1 S2B Na2 162.27(12) . . ?
C2B S3B C3B 102.7(5) . . ?
C2B S3B Na1 83.0(3) . . ?
C3B S3B Na1 132.7(4) . . ?
C1B S4B C4B 106.1(5) . . ?
C2B C1B S1B 123.7(7) . . ?
C2B C1B S4B 126.6(7) . . ?
S1B C1B S4B 109.6(5) . . ?
C1B C2B S3B 125.7(7) . . ?
C1B C2B S2B 123.8(7) . . ?
S3B C2B S2B 110.5(5) . . ?
C4B C3B S3B 112.8(9) . . ?
C3B C4B S4B 110.9(8) . . ?
C1C S1C Nd 79.4(3) . . ?
C1C S1C Na3 107.4(3) . . ?
Nd S1C Na3 88.55(9) . . ?
C2C S2C Nd 79.7(3) . . ?
C2C S2C Na2 94.8(3) . . ?
Nd S2C Na2 89.68(9) . . ?
C2C S2C Na3 103.6(3) . . ?
Nd S2C Na3 85.78(8) . . ?
Na2 S2C Na3 159.88(12) . . ?
C2C S3C C3C 103.6(4) . . ?
C2C S3C Na2 85.3(3) . . ?
C3C S3C Na2 128.5(4) . . ?
C1C S4C C4C 105.8(4) . . ?
C2C C1C S1C 123.6(7) . . ?
C2C C1C S4C 126.5(7) . . ?
S1C C1C S4C 109.6(4) . . ?
C1C C2C S2C 123.4(6) . . ?
C1C C2C S3C 125.7(6) . . ?
S2C C2C S3C 110.9(4) . . ?
C4C C3C S3C 111.2(7) . . ?
C3C C4C S4C 113.0(7) . . ?
C4 O1 C1 109.2(7) . . ?
C10 O2 C5 111.8(7) 2_666 . ?
C16 O5 C11 110.7(9) 2_677 . ?
C12 O6 C13 116.4(14) . . ?
C14 O7 C15B 113.4(14) . . ?
C14 O7 C15A 97.5(12) . . ?
C15B O7 C15A 50.4(11) . . ?
C17 O8 C22 118.0(9) . 2_667 ?
C19 O9 C18 111.7(8) . . ?
C20 O10 C21 112.0(8) . . ?
O1 C1 C2 106.2(8) . . ?
C3 C2 C1 105.9(10) . . ?
C2 C3 C4 106.7(10) . . ?
O1 C4 C3 106.3(9) . . ?
O2 C5 C6 108.3(8) . . ?
O3 C6 C5 108.3(8) . . ?
O3 C7 C8 112.7(8) . . ?
O4 C8 C7 113.5(8) . . ?
O4 C9 C10 107.2(9) . . ?
O2 C10 C9 113.8(8) 2_666 . ?
O5 C11 C12 113.9(13) . . ?
O6 C12 C11 108.3(9) . . ?
O6 C13 C14 112.4(19) . . ?
O7 C14 C13 110.1(18) . . ?
O7 C15A C16 108.3(12) . . ?
O7 C15B C16 105.6(12) . . ?
O5 C16 C15A 103.9(15) 2_677 . ?
O5 C16 C15B 129.1(15) 2_677 . ?
O8 C17 C18 107.1(10) . . ?
O9 C18 C17 112.8(9) . . ?
O9 C19 C20 109.0(8) . . ?
O10 C20 C19 106.7(8) . . ?
C22 C21 O10 109.2(11) . . ?
C21 C22 O8 112.2(10) . 2_667 ?
C23 O11 C26 102.4(18) . . ?
O11 C23 C24 111(7) . . ?
C25 C24 C23 103(10) . . ?
C24 C25 C26 103(6) . . ?
O11 C26 C25 111(2) . . ?
C27 O12 C30 109(2) . . ?
O12 C27 C28 99(2) . . ?
C27 C28 C29 104(3) . . ?
C28 C29 C30 96(2) . . ?
O12 C30 C29 109(2) . . ?
C31 O13 C34 106.2(11) . . ?
O13 C31 C32B 108.9(10) . . ?
O13 C31 C32A 108.7(10) . . ?
C31 C32A C33A 101.0(19) . . ?
C33B C32B C31 103.2(11) . . ?
C32A C33A C34 108.3(19) . . ?
C34 C33B C32B 106.6(13) . . ?
O13 C34 C33B 105.5(15) . . ?
O13 C34 C33A 104.3(18) . . ?
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
Nd O1 2.553(6) . ?
Nd S1B 2.871(2) . ?
Nd S1A 2.874(2) . ?
Nd S1C 2.881(2) . ?
Nd S2C 2.883(2) . ?
Nd S2B 2.899(2) . ?
Nd S2A 2.906(2) . ?
Nd C1A 3.051(9) . ?
Nd Na3 4.049(3) . ?
Nd Na1 4.119(3) . ?
Nd Na2 4.119(3) . ?
Na1 O4 2.426(7) 2_666 ?
Na1 O2 2.519(7) . ?
Na1 O3 2.577(8) . ?
Na1 S1A 2.892(4) . ?
Na1 S2B 2.915(4) . ?
Na1 S2A 3.168(4) . ?
Na1 S3B 3.326(4) . ?
Na2 O6 2.417(11) . ?
Na2 O7 2.682(11) . ?
Na2 O5 2.708(9) . ?
Na2 O5 2.782(9) 2_677 ?
Na2 S2C 2.958(4) . ?
Na2 S1B 2.966(4) . ?
Na2 S2B 3.153(4) . ?
Na2 S3C 3.248(4) . ?
Na3 O8 2.448(7) . ?
Na3 O9 2.502(7) . ?
Na3 O10 2.573(8) . ?
Na3 S1C 2.919(4) . ?
Na3 S2A 2.958(4) . ?
Na3 S2C 3.063(4) . ?
Na3 S3A 3.358(4) . ?
S1A C1A 1.754(9) . ?
S2A C2A 1.770(9) . ?
S3A C2A 1.766(8) . ?
S3A C3A 1.811(10) . ?
S4A C1A 1.779(10) . ?
S4A C4A 1.813(11) . ?
C1A C2A 1.363(13) . ?
C3A C4A 1.538(14) . ?
S1B C1B 1.766(10) . ?
S2B C2B 1.775(9) . ?
S3B C2B 1.764(9) . ?
S3B C3B 1.788(13) . ?
S4B C1B 1.774(9) . ?
S4B C4B 1.809(12) . ?
C1B C2B 1.361(13) . ?
C3B C4B 1.526(16) . ?
S1C C1C 1.768(9) . ?
S2C C2C 1.770(8) . ?
S3C C2C 1.776(8) . ?
S3C C3C 1.804(10) . ?
S4C C1C 1.780(8) . ?
S4C C4C 1.803(9) . ?
C1C C2C 1.351(11) . ?
C3C C4C 1.524(13) . ?
O1 C4 1.438(11) . ?
O1 C1 1.441(11) . ?
O2 C10 1.408(12) 2_666 ?
O2 C5 1.465(12) . ?
O3 C7 1.417(11) . ?
O3 C6 1.443(11) . ?
O4 C9 1.409(13) . ?
O4 C8 1.429(11) . ?
O4 Na1 2.426(7) 2_666 ?
O5 C16 1.416(17) 2_677 ?
O5 C11 1.480(9) . ?
O5 Na2 2.782(9) 2_677 ?
O6 C12 1.40(3) . ?
O6 C13 1.42(2) . ?
O7 C14 1.429(9) . ?
O7 C15B 1.447(10) . ?
O7 C15A 1.452(9) . ?
O8 C17 1.408(14) . ?
O8 C22 1.487(13) 2_667 ?
O9 C19 1.436(11) . ?
O9 C18 1.476(13) . ?
O10 C20 1.446(12) . ?
O10 C21 1.449(14) . ?
C1 C2 1.514(15) . ?
C2 C3 1.445(16) . ?
C3 C4 1.472(15) . ?
C5 C6 1.485(14) . ?
C7 C8 1.474(14) . ?
C9 C10 1.516(15) . ?
C10 O2 1.408(12) 2_666 ?
C11 C12 1.52(3) . ?
C13 C14 1.49(3) . ?
C15A C16 1.483(10) . ?
C15B C16 1.539(10) . ?
C16 O5 1.416(17) 2_677 ?
C17 C18 1.478(17) . ?
C19 C20 1.485(14) . ?
C21 C22 1.424(17) . ?
C22 O8 1.487(13) 2_667 ?
O11 C23 1.43(5) . ?
O11 C26 1.43(5) . ?
C23 C24 1.52(15) . ?
C24 C25 1.52(17) . ?
C25 C26 1.52(5) . ?
O12 C27 1.42(3) . ?
O12 C30 1.43(4) . ?
C27 C28 1.51(5) . ?
C28 C29 1.52(4) . ?
C29 C30 1.52(4) . ?
O13 C31 1.43(4) . ?
O13 C34 1.44(4) . ?
C31 C32B 1.516(10) . ?
C31 C32A 1.524(10) . ?
C32A C33A 1.525(10) . ?
C32B C33B 1.515(10) . ?
C33A C34 1.529(10) . ?
C33B C34 1.511(10) . ?
