#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:40:34 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179122 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/84/4308492.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_4308492
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            'C93 H129 N9 Na3 Nd O18 S12'
_chemical_formula_weight         2258.98
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.288(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.8785(13)
_cell_length_b                   24.3573(13)
_cell_length_c                   16.9363(17)
_cell_measurement_reflns_used    36715
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.82
_cell_volume                     5370.0(8)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.1074
_diffrn_reflns_av_sigmaI/netI    0.1563
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36715
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'program DELABS from PLATON (Spek, 2000)'
_exptl_crystal_colour            'translucent dark orange'
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2358
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.755
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.018(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1221
_refine_ls_number_reflns         19752
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.0687
_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)+(0.0627P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1703
_reflns_number_gt                12156
_reflns_number_total             19752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049055isi20041215_120324_2.cif
_cod_data_source_block           1.3py
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4308492
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 0.35047(4) 0.605232(18) 0.72676(3) 0.03692(12) Uani 1 1 d . . .
Na1 Na 0.8302(3) 0.78511(15) 0.4319(2) 0.0454(9) Uani 1 1 d . . .
Na2 Na 0.7592(3) 0.83293(15) 0.8712(3) 0.0468(9) Uani 1 1 d . . .
Na3 Na 0.5836(3) 0.46057(18) 0.4063(3) 0.0525(11) Uani 1 1 d . . .
S1A S 0.54640(19) 0.61606(9) 0.71359(17) 0.0435(6) Uani 1 1 d . . .
S2A S 0.45276(19) 0.50171(10) 0.76960(17) 0.0426(6) Uani 1 1 d . . .
S3A S 0.6538(3) 0.45939(13) 0.8486(3) 0.0684(10) Uani 1 1 d U . .
S4A S 0.7541(2) 0.57974(11) 0.8007(2) 0.0552(7) Uani 1 1 d . . .
C1A C 0.6199(8) 0.5635(4) 0.7731(7) 0.044(2) Uani 1 1 d . . .
C2A C 0.5833(7) 0.5162(4) 0.7943(7) 0.045(2) Uani 1 1 d . . .
C3A C 0.7812(10) 0.4703(5) 0.8468(10) 0.091(4) Uani 1 1 d DU . .
H3A1 H 0.8279 0.4443 0.8843 0.109 Uiso 1 1 calc R . .
H3A2 H 0.7813 0.4638 0.7903 0.109 Uiso 1 1 calc R . .
C4A C 0.8181(10) 0.5278(5) 0.8733(9) 0.081(4) Uani 1 1 d DU . .
H4A1 H 0.8909 0.5296 0.8821 0.097 Uiso 1 1 calc R . .
H4A2 H 0.8099 0.5354 0.9268 0.097 Uiso 1 1 calc R . .
S1B S 0.4395(2) 0.60666(14) 0.90719(15) 0.0582(7) Uani 1 1 d . . .
S2B S 0.2907(2) 0.70526(10) 0.78647(19) 0.0489(7) Uani 1 1 d . . .
S3B S 0.3389(3) 0.77662(13) 0.9328(2) 0.0695(9) Uani 1 1 d . . .
S4B S 0.4868(3) 0.67186(14) 1.0555(2) 0.0676(9) Uani 1 1 d . . .
C1B C 0.4173(9) 0.6684(4) 0.9457(6) 0.052(3) Uani 1 1 d . . .
C2B C 0.3581(8) 0.7112(4) 0.8978(7) 0.050(3) Uani 1 1 d . . .
C3B C 0.4356(10) 0.7790(5) 1.0411(8) 0.070(3) Uani 1 1 d . . .
H3B1 H 0.5027 0.7850 1.0367 0.084 Uiso 1 1 calc R . .
H3B2 H 0.4206 0.8106 1.0698 0.084 Uiso 1 1 calc R . .
C4B C 0.4417(11) 0.7307(5) 1.0934(9) 0.078(4) Uani 1 1 d . . .
H4B1 H 0.3741 0.7230 1.0956 0.094 Uiso 1 1 calc R . .
H4B2 H 0.4873 0.7384 1.1502 0.094 Uiso 1 1 calc R . .
S1C S 0.2049(2) 0.55309(10) 0.58259(17) 0.0428(6) Uani 1 1 d . . .
S2C S 0.3000(2) 0.67934(9) 0.58786(17) 0.0438(6) Uani 1 1 d . . .
S3C S 0.2174(2) 0.68476(11) 0.40599(18) 0.0527(7) Uani 1 1 d . . .
S4C S 0.1265(2) 0.55271(10) 0.40232(17) 0.0464(6) Uani 1 1 d . . .
C1C C 0.1964(8) 0.5917(3) 0.4927(6) 0.042(2) Uani 1 1 d . . .
C2C C 0.2317(7) 0.6437(3) 0.4944(7) 0.043(3) Uani 1 1 d . . .
C3C C 0.1084(9) 0.6546(4) 0.3251(8) 0.059(3) Uani 1 1 d . . .
H3C1 H 0.0476 0.6592 0.3403 0.071 Uiso 1 1 calc R . .
H3C2 H 0.0968 0.6739 0.2725 0.071 Uiso 1 1 calc R . .
C4C C 0.1238(9) 0.5940(4) 0.3125(7) 0.054(3) Uani 1 1 d . . .
H4C1 H 0.1879 0.5891 0.3024 0.065 Uiso 1 1 calc R . .
H4C2 H 0.0686 0.5812 0.2630 0.065 Uiso 1 1 calc R . .
N1 N 0.2189(6) 0.5451(3) 0.7727(5) 0.0399(18) Uani 1 1 d . . .
N2 N 0.6944(7) 0.7380(3) 0.4688(6) 0.050(2) Uani 1 1 d . . .
N3 N 0.9617(6) 0.8234(3) 0.3774(5) 0.047(2) Uani 1 1 d . . .
N4 N 0.8756(6) 0.7730(3) 0.8273(5) 0.0426(19) Uani 1 1 d . . .
N5 N 0.6795(7) 0.8962(3) 0.9463(5) 0.049(2) Uani 1 1 d . . .
N6 N 0.7440(6) 0.5049(3) 0.4716(6) 0.051(2) Uani 1 1 d . . .
O1 O 0.9248(6) 0.6960(3) 0.4538(5) 0.054(2) Uani 1 1 d . . .
O2 O 0.8321(6) 0.6775(3) 0.2791(6) 0.070(2) Uani 1 1 d . . .
O3 O 0.7045(7) 0.7753(3) 0.2511(5) 0.069(2) Uani 1 1 d . . .
O4 O 0.6868(7) 0.8551(3) 0.3724(6) 0.069(2) Uani 1 1 d U . .
O5 O 0.8563(6) 0.8700(3) 0.5171(5) 0.0528(18) Uani 1 1 d . . .
O6 O 0.9680(5) 0.7757(3) 0.5739(4) 0.0486(17) Uani 1 1 d . . .
O7 O 0.6500(6) 0.7482(3) 0.8631(5) 0.050(2) Uani 1 1 d . . .
O8 O 0.5986(5) 0.8256(3) 0.7375(4) 0.0470(17) Uani 1 1 d . . .
O9 O 0.7481(5) 0.9018(3) 0.7358(4) 0.0467(17) Uani 1 1 d . . .
O10 O 0.8897(6) 0.9255(3) 0.8926(5) 0.0546(19) Uani 1 1 d . . .
O11 O 0.9417(6) 0.8447(3) 1.0170(4) 0.0544(18) Uani 1 1 d . . .
O12 O 0.8027(6) 0.7570(3) 1.0138(5) 0.059(2) Uani 1 1 d . . .
O13 O 0.6414(6) 0.3775(3) 0.5237(5) 0.059(2) Uani 1 1 d . . .
O14 O 0.6579(6) 0.3638(3) 0.3725(5) 0.052(2) Uani 1 1 d . . .
O15 O 0.6154(6) 0.4469(3) 0.2572(5) 0.057(2) Uani 1 1 d . . .
O16 O 0.5019(7) 0.5362(3) 0.2753(5) 0.067(2) Uani 1 1 d . . .
O17 O 0.4804(6) 0.5484(3) 0.4308(5) 0.0522(18) Uani 1 1 d . . .
O18 O 0.5083(6) 0.4592(3) 0.5327(5) 0.061(2) Uani 1 1 d . . .
C1 C 0.1465(8) 0.5727(4) 0.7922(7) 0.054(3) Uani 1 1 d . . .
H1 H 0.1523 0.6107 0.7962 0.064 Uiso 1 1 calc R . .
C2 C 0.0648(8) 0.5490(4) 0.8068(7) 0.055(3) Uani 1 1 d . . .
H2 H 0.0168 0.5706 0.8194 0.066 Uiso 1 1 calc R . .
C3 C 0.0549(9) 0.4924(4) 0.8024(7) 0.051(3) Uani 1 1 d . . .
H3 H 0.0000 0.4749 0.8113 0.062 Uiso 1 1 calc R . .
C4 C 0.1279(8) 0.4635(4) 0.7848(7) 0.055(3) Uani 1 1 d . . .
H4 H 0.1259 0.4254 0.7847 0.066 Uiso 1 1 calc R . .
C5 C 0.2064(7) 0.4905(4) 0.7666(7) 0.045(2) Uani 1 1 d . . .
H5 H 0.2519 0.4698 0.7495 0.054 Uiso 1 1 calc R . .
C6 C 0.8780(9) 0.6455(4) 0.4189(8) 0.059(3) Uani 1 1 d . . .
H6A H 0.8527 0.6267 0.4583 0.070 Uiso 1 1 calc R . .
H6B H 0.9277 0.6219 0.4070 0.070 Uiso 1 1 calc R . .
C7 C 0.7875(9) 0.6585(5) 0.3361(8) 0.068(4) Uani 1 1 d . . .
H7A H 0.7472 0.6257 0.3147 0.081 Uiso 1 1 calc R . .
H7B H 0.7430 0.6863 0.3460 0.081 Uiso 1 1 calc R . .
C8 C 0.7561(13) 0.6930(5) 0.2033(10) 0.093(5) Uani 1 1 d DU . .
H8A H 0.6909 0.6775 0.2012 0.112 Uiso 1 1 calc R . .
H8B H 0.7729 0.6777 0.1568 0.112 Uiso 1 1 calc R . .
C9 C 0.7448(12) 0.7542(5) 0.1925(9) 0.083(4) Uani 1 1 d DU . .
H9A H 0.8112 0.7707 0.2008 0.100 Uiso 1 1 calc R . .
H9B H 0.6993 0.7628 0.1359 0.100 Uiso 1 1 calc R . .
C10 C 0.6789(11) 0.8340(5) 0.2294(9) 0.081(4) Uani 1 1 d DU . .
H10A H 0.6355 0.8375 0.1708 0.097 Uiso 1 1 calc R . .
H10B H 0.7410 0.8552 0.2385 0.097 Uiso 1 1 calc R . .
C11 C 0.6239(12) 0.8541(6) 0.2851(9) 0.087(4) Uani 1 1 d DU . .
H11A H 0.5986 0.8909 0.2678 0.104 Uiso 1 1 calc R . .
H11B H 0.5650 0.8306 0.2781 0.104 Uiso 1 1 calc R . .
C12 C 0.7170(9) 0.9078(4) 0.4043(8) 0.064(3) Uani 1 1 d . . .
H12A H 0.6575 0.9315 0.3916 0.077 Uiso 1 1 calc R . .
H12B H 0.7636 0.9234 0.3788 0.077 Uiso 1 1 calc R . .
C13 C 0.7696(8) 0.9033(4) 0.4978(7) 0.056(3) Uani 1 1 d . . .
H13A H 0.7897 0.9396 0.5214 0.068 Uiso 1 1 calc R . .
H13B H 0.7224 0.8881 0.5228 0.068 Uiso 1 1 calc R . .
C14 C 0.9106(9) 0.8638(5) 0.6028(7) 0.060(3) Uani 1 1 d . . .
H14A H 0.8676 0.8471 0.6307 0.072 Uiso 1 1 calc R . .
H14B H 0.9343 0.8992 0.6287 0.072 Uiso 1 1 calc R . .
C15 C 0.9987(10) 0.8279(4) 0.6090(8) 0.054(3) Uani 1 1 d . . .
H15A H 1.0402 0.8452 0.5802 0.065 Uiso 1 1 calc R . .
H15B H 1.0412 0.8238 0.6677 0.065 Uiso 1 1 calc R . .
C16 C 1.0490(8) 0.7413(4) 0.5681(7) 0.051(3) Uani 1 1 d . . .
H16A H 1.1011 0.7366 0.6233 0.061 Uiso 1 1 calc R . .
H16B H 1.0808 0.7579 0.5312 0.061 Uiso 1 1 calc R . .
C17 C 1.0048(9) 0.6879(4) 0.5345(7) 0.051(3) Uani 1 1 d . . .
H17A H 1.0578 0.6642 0.5281 0.062 Uiso 1 1 calc R . .
H17B H 0.9766 0.6704 0.5731 0.062 Uiso 1 1 calc R . .
C18 C 0.7208(9) 0.7075(4) 0.5366(7) 0.048(3) Uani 1 1 d . . .
H18 H 0.7907 0.7024 0.5653 0.057 Uiso 1 1 calc R . .
C19 C 0.6522(8) 0.6819(4) 0.5698(7) 0.049(3) Uani 1 1 d . . .
H19 H 0.6753 0.6598 0.6175 0.058 Uiso 1 1 calc R . .
C20 C 0.5486(8) 0.6914(4) 0.5277(7) 0.048(3) Uani 1 1 d . . .
H20 H 0.4996 0.6776 0.5484 0.058 Uiso 1 1 calc R . .
C21 C 0.5193(9) 0.7219(4) 0.4540(7) 0.053(3) Uani 1 1 d . . .
H21 H 0.4500 0.7263 0.4227 0.064 Uiso 1 1 calc R . .
C22 C 0.5917(11) 0.7454(5) 0.4272(9) 0.067(4) Uani 1 1 d . . .
H22 H 0.5705 0.7672 0.3791 0.080 Uiso 1 1 calc R . .
C23 C 1.0046(8) 0.7910(4) 0.3364(6) 0.045(2) Uani 1 1 d . . .
H23 H 0.9818 0.7548 0.3280 0.054 Uiso 1 1 calc R . .
C24 C 1.0790(8) 0.8058(4) 0.3056(7) 0.051(3) Uani 1 1 d . . .
H24 H 1.1039 0.7809 0.2756 0.061 Uiso 1 1 calc R . .
C25 C 1.1170(8) 0.8587(4) 0.3198(7) 0.053(3) Uani 1 1 d . . .
H25 H 1.1692 0.8702 0.3010 0.063 Uiso 1 1 calc R . .
C26 C 1.0751(8) 0.8941(4) 0.3627(6) 0.044(2) Uani 1 1 d . . .
H26 H 1.0990 0.9300 0.3738 0.052 Uiso 1 1 calc R . .
C27 C 0.9971(9) 0.8755(5) 0.3890(7) 0.048(3) Uani 1 1 d . . .
H27 H 0.9676 0.9000 0.4161 0.058 Uiso 1 1 calc R . .
C28 C 0.5444(8) 0.7524(4) 0.8061(7) 0.052(3) Uani 1 1 d . . .
H28A H 0.5059 0.7766 0.8298 0.062 Uiso 1 1 calc R . .
H28B H 0.5121 0.7165 0.7979 0.062 Uiso 1 1 calc R . .
C29 C 0.5439(8) 0.7749(4) 0.7230(7) 0.054(3) Uani 1 1 d . . .
H29A H 0.5763 0.7490 0.6966 0.064 Uiso 1 1 calc R . .
H29B H 0.4738 0.7808 0.6856 0.064 Uiso 1 1 calc R . .
C30 C 0.6055(8) 0.8484(5) 0.6629(7) 0.055(3) Uani 1 1 d . . .
H30A H 0.5381 0.8488 0.6194 0.067 Uiso 1 1 calc R . .
H30B H 0.6506 0.8261 0.6433 0.067 Uiso 1 1 calc R . .
C31 C 0.6458(8) 0.9043(4) 0.6796(7) 0.054(3) Uani 1 1 d . . .
H31A H 0.6434 0.9217 0.6274 0.065 Uiso 1 1 calc R . .
H31B H 0.6044 0.9258 0.7040 0.065 Uiso 1 1 calc R . .
C32 C 0.7911(9) 0.9545(4) 0.7534(8) 0.063(3) Uani 1 1 d . . .
H32A H 0.7489 0.9777 0.7748 0.076 Uiso 1 1 calc R . .
H32B H 0.7956 0.9711 0.7028 0.076 Uiso 1 1 calc R . .
C33 C 0.8973(9) 0.9482(4) 0.8190(7) 0.056(3) Uani 1 1 d . . .
H33A H 0.9387 0.9245 0.7974 0.067 Uiso 1 1 calc R . .
H33B H 0.9306 0.9838 0.8314 0.067 Uiso 1 1 calc R . .
C34 C 0.9843(9) 0.9262(5) 0.9619(8) 0.063(3) Uani 1 1 d . . .
H34A H 1.0081 0.9638 0.9746 0.075 Uiso 1 1 calc R . .
H34B H 1.0361 0.9058 0.9478 0.075 Uiso 1 1 calc R . .
C35 C 0.9683(9) 0.9013(5) 1.0356(8) 0.060(3) Uani 1 1 d . . .
H35A H 1.0305 0.9042 1.0846 0.072 Uiso 1 1 calc R . .
H35B H 0.9135 0.9202 1.0478 0.072 Uiso 1 1 calc R . .
C36 C 0.9355(10) 0.8166(5) 1.0869(7) 0.065(3) Uani 1 1 d . . .
H36A H 0.8832 0.8331 1.1052 0.078 Uiso 1 1 calc R . .
H36B H 1.0007 0.8187 1.1330 0.078 Uiso 1 1 calc R . .
C37 C 0.9088(10) 0.7576(6) 1.0629(9) 0.075(4) Uani 1 1 d . . .
H37A H 0.9492 0.7437 1.0306 0.090 Uiso 1 1 calc R . .
H37B H 0.9222 0.7350 1.1128 0.090 Uiso 1 1 calc R . .
C38 C 0.7717(10) 0.7033(5) 0.9762(8) 0.065(3) Uani 1 1 d . . .
H38A H 0.7821 0.6756 1.0195 0.078 Uiso 1 1 calc R . .
H38B H 0.8111 0.6932 0.9410 0.078 Uiso 1 1 calc R . .
C39 C 0.6587(10) 0.7083(4) 0.9239(7) 0.060(3) Uani 1 1 d . . .
H39A H 0.6325 0.6734 0.8974 0.072 Uiso 1 1 calc R . .
H39B H 0.6197 0.7188 0.9592 0.072 Uiso 1 1 calc R . .
C40 C 0.8432(8) 0.7280(4) 0.7841(7) 0.049(3) Uani 1 1 d . . .
H40 H 0.7761 0.7168 0.7746 0.058 Uiso 1 1 calc R . .
C41 C 0.9032(9) 0.6963(4) 0.7517(7) 0.053(3) Uani 1 1 d . . .
H41 H 0.8774 0.6645 0.7212 0.063 Uiso 1 1 calc R . .
C42 C 1.0042(10) 0.7134(4) 0.7662(7) 0.054(3) Uani 1 1 d . . .
H42 H 1.0464 0.6940 0.7438 0.064 Uiso 1 1 calc R . .
C43 C 1.0391(9) 0.7593(4) 0.8139(7) 0.056(3) Uani 1 1 d . . .
H43 H 1.1064 0.7712 0.8265 0.067 Uiso 1 1 calc R . .
C44 C 0.9717(8) 0.7874(4) 0.8428(7) 0.050(3) Uani 1 1 d . . .
H44 H 0.9958 0.8186 0.8753 0.060 Uiso 1 1 calc R . .
C45 C 0.6046(8) 0.8764(4) 0.9698(6) 0.048(3) Uani 1 1 d . . .
H45 H 0.5827 0.8406 0.9548 0.058 Uiso 1 1 calc R . .
C46 C 0.5576(9) 0.9064(4) 1.0152(8) 0.059(3) Uani 1 1 d . . .
H46 H 0.5088 0.8899 1.0337 0.070 Uiso 1 1 calc R . .
C47 C 0.5834(8) 0.9613(4) 1.0333(6) 0.050(3) Uani 1 1 d . . .
H47 H 0.5507 0.9828 1.0617 0.060 Uiso 1 1 calc R . .
C48 C 0.6586(8) 0.9821(4) 1.0076(7) 0.051(3) Uani 1 1 d . . .
H48 H 0.6796 1.0184 1.0190 0.061 Uiso 1 1 calc R . .
C49 C 0.7024(8) 0.9491(4) 0.9650(7) 0.050(3) Uani 1 1 d . . .
H49 H 0.7527 0.9645 0.9472 0.060 Uiso 1 1 calc R . .
C50 C 0.6687(8) 0.3253(4) 0.5008(7) 0.054(3) Uani 1 1 d . . .
H50A H 0.6075 0.3034 0.4749 0.065 Uiso 1 1 calc R . .
H50B H 0.7125 0.3061 0.5505 0.065 Uiso 1 1 calc R . .
C51 C 0.7233(8) 0.3333(4) 0.4414(7) 0.047(3) Uani 1 1 d . . .
H51A H 0.7869 0.3531 0.4683 0.056 Uiso 1 1 calc R . .
H51B H 0.7395 0.2981 0.4223 0.056 Uiso 1 1 calc R . .
C52 C 0.6941(10) 0.3609(5) 0.3020(9) 0.069(4) Uani 1 1 d . . .
H52A H 0.6978 0.3231 0.2857 0.083 Uiso 1 1 calc R . .
H52B H 0.7618 0.3772 0.3168 0.083 Uiso 1 1 calc R . .
C53 C 0.6171(10) 0.3927(5) 0.2308(7) 0.058(3) Uani 1 1 d . . .
H53A H 0.6369 0.3916 0.1812 0.070 Uiso 1 1 calc R . .
H53B H 0.5494 0.3764 0.2167 0.070 Uiso 1 1 calc R . .
C54 C 0.5584(10) 0.4804(5) 0.1877(7) 0.066(3) Uani 1 1 d . . .
H54A H 0.4884 0.4671 0.1637 0.080 Uiso 1 1 calc R . .
H54B H 0.5893 0.4792 0.1444 0.080 Uiso 1 1 calc R . .
C55 C 0.5586(10) 0.5385(5) 0.2186(7) 0.064(3) Uani 1 1 d . . .
H55A H 0.6283 0.5511 0.2476 0.077 Uiso 1 1 calc R . .
H55B H 0.5257 0.5631 0.1720 0.077 Uiso 1 1 calc R . .
C56 C 0.4937(11) 0.5902(4) 0.3107(8) 0.068(4) Uani 1 1 d . . .
H56A H 0.5611 0.6032 0.3454 0.082 Uiso 1 1 calc R . .
H56B H 0.4640 0.6165 0.2658 0.082 Uiso 1 1 calc R . .
C57 C 0.4283(10) 0.5842(5) 0.3610(8) 0.070(3) Uani 1 1 d . . .
H57A H 0.4159 0.6197 0.3815 0.084 Uiso 1 1 calc R . .
H57B H 0.3627 0.5684 0.3273 0.084 Uiso 1 1 calc R . .
C58 C 0.4224(8) 0.5432(4) 0.4849(6) 0.051(3) Uani 1 1 d D . .
H58A H 0.3581 0.5244 0.4561 0.062 Uiso 1 1 calc R . .
H58B H 0.4069 0.5792 0.5020 0.062 Uiso 1 1 calc R . .
C59 C 0.4853(9) 0.5109(4) 0.5605(6) 0.059(3) Uani 1 1 d D . .
H59A H 0.5484 0.5304 0.5904 0.071 Uiso 1 1 calc R . .
H59B H 0.4474 0.5058 0.5984 0.071 Uiso 1 1 calc R . .
C60 C 0.5677(12) 0.4271(4) 0.6054(8) 0.076(4) Uani 1 1 d D . .
H60A H 0.5321 0.4251 0.6455 0.091 Uiso 1 1 calc R . .
H60B H 0.6342 0.4441 0.6329 0.091 Uiso 1 1 calc R . .
C61 C 0.5809(10) 0.3711(4) 0.5754(7) 0.062(3) Uani 1 1 d D . .
H61A H 0.6152 0.3472 0.6227 0.075 Uiso 1 1 calc R . .
H61B H 0.5147 0.3552 0.5436 0.075 Uiso 1 1 calc R . .
C62 C 0.7598(9) 0.5323(4) 0.5441(8) 0.059(3) Uani 1 1 d . . .
H62 H 0.7030 0.5409 0.5589 0.070 Uiso 1 1 calc R . .
C63 C 0.8563(8) 0.5486(4) 0.5982(8) 0.057(3) Uani 1 1 d . . .
H63 H 0.8630 0.5666 0.6482 0.069 Uiso 1 1 calc R . .
C64 C 0.9427(8) 0.5378(4) 0.5768(7) 0.051(3) Uani 1 1 d . . .
H64 H 1.0080 0.5486 0.6114 0.062 Uiso 1 1 calc R . .
C65 C 0.9269(9) 0.5096(5) 0.4999(8) 0.056(3) Uani 1 1 d . . .
H65 H 0.9817 0.5018 0.4820 0.068 Uiso 1 1 calc R . .
C66 C 0.8285(9) 0.4940(4) 0.4524(8) 0.058(3) Uani 1 1 d . . .
H66 H 0.8196 0.4745 0.4032 0.070 Uiso 1 1 calc R . .
N7 N 1.1026(11) 0.5797(4) 1.0865(8) 0.079(3) Uani 1 1 d . . .
C67 C 1.1993(12) 0.5827(5) 1.0860(10) 0.079(4) Uani 1 1 d . . .
H67 H 1.2494 0.5616 1.1250 0.094 Uiso 1 1 calc R . .
C68 C 1.2291(10) 0.6153(5) 1.0312(8) 0.063(3) Uani 1 1 d . . .
H68 H 1.2971 0.6167 1.0339 0.076 Uiso 1 1 calc R . .
C69 C 1.1517(10) 0.6460(5) 0.9715(8) 0.064(3) Uani 1 1 d . . .
H69 H 1.1680 0.6680 0.9330 0.077 Uiso 1 1 calc R . .
C70 C 1.0546(10) 0.6436(5) 0.9701(7) 0.063(3) Uani 1 1 d . . .
H70 H 1.0031 0.6630 0.9296 0.075 Uiso 1 1 calc R . .
C71 C 1.0316(11) 0.6124(6) 1.0286(8) 0.077(4) Uani 1 1 d U . .
H71 H 0.9649 0.6133 1.0291 0.093 Uiso 1 1 calc R . .
N8 N 0.3367(8) 0.7764(5) 0.2511(7) 0.073(3) Uani 1 1 d . . .
C72 C 0.3132(10) 0.8191(5) 0.1983(8) 0.063(3) Uani 1 1 d . . .
H72 H 0.3516 0.8511 0.2146 0.076 Uiso 1 1 calc R . .
C73 C 0.2375(10) 0.8184(5) 0.1233(8) 0.072(4) Uani 1 1 d . . .
H73 H 0.2253 0.8490 0.0884 0.086 Uiso 1 1 calc R . .
C74 C 0.1788(10) 0.7730(6) 0.0986(9) 0.079(4) Uani 1 1 d . . .
H74 H 0.1253 0.7722 0.0470 0.095 Uiso 1 1 calc R . .
C75 C 0.1992(10) 0.7271(5) 0.1514(8) 0.060(3) Uani 1 1 d . . .
H75 H 0.1599 0.6953 0.1365 0.072 Uiso 1 1 calc R . .
C76 C 0.2783(12) 0.7308(6) 0.2249(9) 0.078(4) Uani 1 1 d . . .
H76 H 0.2939 0.7002 0.2598 0.094 Uiso 1 1 calc R . .
N9 N 0.7587(14) 0.4647(7) 0.0810(11) 0.089(5) Uani 1 1 d GU . .
C77 C 0.8340(14) 0.4596(7) 0.1602(12) 0.089(5) Uani 1 1 d GU . .
H77A H 0.8658 0.4254 0.1822 0.106 Uiso 1 1 d . . .
C78 C 0.8629(12) 0.5052(9) 0.2126(10) 0.079(5) Uani 1 1 d GU . .
H78A H 0.9142 0.5032 0.2691 0.095 Uiso 1 1 d . . .
C79 C 0.8167(16) 0.5557(7) 0.1859(13) 0.096(5) Uani 1 1 d GU . .
H79A H 0.8368 0.5885 0.2214 0.115 Uiso 1 1 d . . .
C80 C 0.7415(17) 0.5608(7) 0.1067(14) 0.107(6) Uani 1 1 d GU . .
H80A H 0.7110 0.5960 0.0867 0.129 Uiso 1 1 d . . .
C81 C 0.7125(14) 0.5153(9) 0.0543(10) 0.105(5) Uani 1 1 d GU . .
H81A H 0.6626 0.5182 -0.0002 0.125 Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 '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
N1 Nd S1A 148.72(18) . . ?
N1 Nd S2C 126.33(18) . . ?
S1A Nd S2C 80.98(7) . . ?
N1 Nd S2A 76.78(17) . . ?
S1A Nd S2A 72.23(7) . . ?
S2C Nd S2A 136.48(7) . . ?
N1 Nd S2B 93.01(17) . . ?
S1A Nd S2B 110.71(7) . . ?
S2C Nd S2B 74.63(8) . . ?
S2A Nd S2B 146.91(9) . . ?
N1 Nd S1C 69.68(17) . . ?
S1A Nd S1C 112.85(8) . . ?
S2C Nd S1C 71.30(7) . . ?
S2A Nd S1C 88.10(7) . . ?
S2B Nd S1C 118.12(8) . . ?
N1 Nd S1B 77.37(18) . . ?
S1A Nd S1B 90.69(8) . . ?
S2C Nd S1B 139.62(9) . . ?
S2A Nd S1B 75.41(9) . . ?
S2B Nd S1B 71.64(10) . . ?
S1C Nd S1B 145.78(8) . . ?
N2 Na1 O5 102.2(3) . . ?
N2 Na1 N3 171.8(3) . . ?
O5 Na1 N3 85.7(3) . . ?
N2 Na1 O1 88.1(3) . . ?
O5 Na1 O1 132.6(3) . . ?
N3 Na1 O1 88.0(3) . . ?
N2 Na1 O6 96.3(3) . . ?
O5 Na1 O6 67.0(2) . . ?
N3 Na1 O6 88.6(3) . . ?
O1 Na1 O6 65.9(3) . . ?
N2 Na1 O4 81.5(3) . . ?
O5 Na1 O4 66.9(3) . . ?
N3 Na1 O4 100.1(3) . . ?
O1 Na1 O4 159.8(3) . . ?
O6 Na1 O4 132.2(3) . . ?
N2 Na1 O3 89.8(3) . . ?
O5 Na1 O3 125.8(3) . . ?
N3 Na1 O3 83.8(3) . . ?
O1 Na1 O3 100.0(3) . . ?
O6 Na1 O3 164.3(3) . . ?
O4 Na1 O3 63.0(3) . . ?
N4 Na2 N5 166.1(3) . . ?
N4 Na2 O7 86.8(3) . . ?
N5 Na2 O7 99.7(3) . . ?
N4 Na2 O8 98.7(3) . . ?
N5 Na2 O8 95.2(3) . . ?
O7 Na2 O8 65.0(3) . . ?
N4 Na2 O9 87.9(3) . . ?
N5 Na2 O9 98.0(3) . . ?
O7 Na2 O9 125.5(3) . . ?
O8 Na2 O9 62.4(2) . . ?
N4 Na2 O10 93.0(3) . . ?
N5 Na2 O10 79.6(3) . . ?
O7 Na2 O10 175.8(3) . . ?
O8 Na2 O10 119.2(3) . . ?
O9 Na2 O10 58.6(2) . . ?
N4 Na2 O11 81.0(3) . . ?
N5 Na2 O11 85.1(3) . . ?
O7 Na2 O11 117.4(3) . . ?
O8 Na2 O11 177.5(3) . . ?
O9 Na2 O11 115.1(2) . . ?
O10 Na2 O11 58.5(2) . . ?
N4 Na2 O12 84.6(3) . . ?
N5 Na2 O12 88.3(3) . . ?
O7 Na2 O12 58.7(3) . . ?
O8 Na2 O12 123.3(2) . . ?
O9 Na2 O12 171.2(3) . . ?
O10 Na2 O12 117.1(3) . . ?
O11 Na2 O12 59.1(2) . . ?
N6 Na3 O17 91.7(3) . . ?
N6 Na3 O18 101.3(3) . . ?
O17 Na3 O18 60.8(2) . . ?
N6 Na3 O14 97.5(3) . . ?
O17 Na3 O14 170.8(3) . . ?
O18 Na3 O14 116.0(3) . . ?
N6 Na3 O15 93.4(3) . . ?
O17 Na3 O15 120.4(3) . . ?
O18 Na3 O15 165.3(3) . . ?
O14 Na3 O15 60.2(2) . . ?
N6 Na3 O13 90.4(3) . . ?
O17 Na3 O13 120.7(3) . . ?
O18 Na3 O13 60.8(2) . . ?
O14 Na3 O13 58.5(2) . . ?
O15 Na3 O13 118.6(3) . . ?
N6 Na3 O16 97.3(3) . . ?
O17 Na3 O16 60.5(2) . . ?
O18 Na3 O16 118.4(3) . . ?
O14 Na3 O16 118.9(3) . . ?
O15 Na3 O16 59.9(2) . . ?
O13 Na3 O16 172.3(3) . . ?
C1A S1A Nd 106.0(3) . . ?
C2A S2A Nd 105.3(3) . . ?
C2A S3A C3A 104.3(6) . . ?
C4A S4A C1A 104.3(5) . . ?
C2A C1A S1A 125.7(8) . . ?
C2A C1A S4A 124.5(8) . . ?
S1A C1A S4A 109.7(5) . . ?
C1A C2A S2A 124.1(8) . . ?
C1A C2A S3A 127.9(8) . . ?
S2A C2A S3A 108.0(5) . . ?
C4A C3A S3A 111.6(10) . . ?
C3A C4A S4A 114.8(10) . . ?
C1B S1B Nd 110.4(4) . . ?
C2B S2B Nd 109.3(4) . . ?
C2B S3B C3B 102.7(6) . . ?
C4B S4B C1B 106.6(6) . . ?
C2B C1B S1B 125.6(8) . . ?
C2B C1B S4B 124.6(8) . . ?
S1B C1B S4B 109.7(7) . . ?
C1B C2B S3B 127.6(9) . . ?
C1B C2B S2B 122.3(7) . . ?
S3B C2B S2B 110.1(7) . . ?
C4B C3B S3B 116.3(9) . . ?
C3B C4B S4B 112.7(9) . . ?
C1C S1C Nd 108.4(3) . . ?
C2C S2C Nd 109.3(3) . . ?
C2C S3C C3C 103.5(5) . . ?
C1C S4C C4C 105.8(5) . . ?
C2C C1C S1C 124.5(9) . . ?
C2C C1C S4C 127.2(8) . . ?
S1C C1C S4C 108.2(5) . . ?
C1C C2C S3C 125.6(9) . . ?
C1C C2C S2C 123.8(9) . . ?
S3C C2C S2C 110.6(5) . . ?
C4C C3C S3C 112.3(8) . . ?
C3C C4C S4C 112.6(8) . . ?
C1 N1 C5 115.3(8) . . ?
C1 N1 Nd 116.5(6) . . ?
C5 N1 Nd 127.4(6) . . ?
C18 N2 C22 117.0(10) . . ?
C18 N2 Na1 118.7(7) . . ?
C22 N2 Na1 124.0(7) . . ?
C23 N3 C27 115.5(9) . . ?
C23 N3 Na1 119.5(6) . . ?
C27 N3 Na1 125.0(7) . . ?
C40 N4 C44 117.5(9) . . ?
C40 N4 Na2 121.9(7) . . ?
C44 N4 Na2 120.4(6) . . ?
C45 N5 C49 115.2(9) . . ?
C45 N5 Na2 117.5(6) . . ?
C49 N5 Na2 127.3(7) . . ?
C62 N6 C66 115.9(10) . . ?
C62 N6 Na3 118.7(7) . . ?
C66 N6 Na3 123.5(7) . . ?
C6 O1 C17 111.4(8) . . ?
C6 O1 Na1 123.4(6) . . ?
C17 O1 Na1 116.9(6) . . ?
C7 O2 C8 110.5(10) . . ?
C9 O3 C10 107.3(9) . . ?
C9 O3 Na1 121.9(8) . . ?
C10 O3 Na1 100.5(7) . . ?
C12 O4 C11 114.1(9) . . ?
C12 O4 Na1 111.9(7) . . ?
C11 O4 Na1 120.7(7) . . ?
C14 O5 C13 114.8(8) . . ?
C14 O5 Na1 115.7(6) . . ?
C13 O5 Na1 114.2(6) . . ?
C15 O6 C16 115.4(8) . . ?
C15 O6 Na1 110.0(6) . . ?
C16 O6 Na1 110.0(6) . . ?
C39 O7 C28 110.5(8) . . ?
C39 O7 Na2 129.2(7) . . ?
C28 O7 Na2 115.2(6) . . ?
C30 O8 C29 112.5(8) . . ?
C30 O8 Na2 117.0(6) . . ?
C29 O8 Na2 117.3(6) . . ?
C32 O9 C31 111.1(8) . . ?
C32 O9 Na2 118.3(7) . . ?
C31 O9 Na2 109.5(5) . . ?
C33 O10 C34 113.3(9) . . ?
C33 O10 Na2 116.3(6) . . ?
C34 O10 Na2 118.7(6) . . ?
C36 O11 C35 111.8(9) . . ?
C36 O11 Na2 112.6(6) . . ?
C35 O11 Na2 111.6(6) . . ?
C37 O12 C38 110.9(9) . . ?
C37 O12 Na2 110.6(7) . . ?
C38 O12 Na2 105.2(6) . . ?
C61 O13 C50 109.9(8) . . ?
C61 O13 Na3 116.2(6) . . ?
C50 O13 Na3 120.0(6) . . ?
C51 O14 C52 110.3(9) . . ?
C51 O14 Na3 117.6(6) . . ?
C52 O14 Na3 118.8(6) . . ?
C53 O15 C54 110.1(9) . . ?
C53 O15 Na3 115.9(6) . . ?
C54 O15 Na3 118.2(6) . . ?
C55 O16 C56 112.1(9) . . ?
C55 O16 Na3 112.9(7) . . ?
C56 O16 Na3 109.5(6) . . ?
C58 O17 C57 110.3(8) . . ?
C58 O17 Na3 118.7(5) . . ?
C57 O17 Na3 119.8(6) . . ?
C59 O18 C60 108.8(8) . . ?
C59 O18 Na3 116.6(6) . . ?
C60 O18 Na3 114.8(7) . . ?
N1 C1 C2 124.9(9) . . ?
C1 C2 C3 118.9(10) . . ?
C4 C3 C2 117.5(10) . . ?
C3 C4 C5 120.5(10) . . ?
N1 C5 C4 122.7(9) . . ?
O1 C6 C7 107.9(9) . . ?
O2 C7 C6 106.1(9) . . ?
O2 C8 C9 113.1(12) . . ?
O3 C9 C8 109.2(11) . . ?
O3 C10 C11 106.9(10) . . ?
O4 C11 C10 113.4(12) . . ?
O4 C12 C13 108.2(9) . . ?
O5 C13 C12 110.8(9) . . ?
O5 C14 C15 105.9(9) . . ?
O6 C15 C14 112.5(10) . . ?
O6 C16 C17 108.3(8) . . ?
O1 C17 C16 109.1(8) . . ?
N2 C18 C19 125.4(11) . . ?
C20 C19 C18 116.5(10) . . ?
C19 C20 C21 118.7(10) . . ?
C22 C21 C20 120.3(11) . . ?
C21 C22 N2 122.0(12) . . ?
N3 C23 C24 125.8(10) . . ?
C23 C24 C25 118.4(10) . . ?
C26 C25 C24 118.0(10) . . ?
C25 C26 C27 119.0(9) . . ?
N3 C27 C26 123.2(10) . . ?
O7 C28 C29 108.8(8) . . ?
O8 C29 C28 108.9(8) . . ?
O8 C30 C31 109.4(9) . . ?
O9 C31 C30 108.6(9) . . ?
O9 C32 C33 107.3(9) . . ?
O10 C33 C32 109.7(9) . . ?
O10 C34 C35 109.0(9) . . ?
O11 C35 C34 108.2(9) . . ?
O11 C36 C37 108.7(10) . . ?
O12 C37 C36 106.0(10) . . ?
O12 C38 C39 105.9(10) . . ?
O7 C39 C38 107.2(9) . . ?
N4 C40 C41 123.6(10) . . ?
C40 C41 C42 117.9(11) . . ?
C43 C42 C41 118.4(11) . . ?
C42 C43 C44 118.1(11) . . ?
N4 C44 C43 124.3(10) . . ?
N5 C45 C46 123.2(10) . . ?
C45 C46 C47 119.8(10) . . ?
C48 C47 C46 117.1(9) . . ?
C49 C48 C47 118.9(10) . . ?
N5 C49 C48 125.6(10) . . ?
O13 C50 C51 108.5(9) . . ?
O14 C51 C50 107.5(8) . . ?
O14 C52 C53 106.3(9) . . ?
O15 C53 C52 108.2(10) . . ?
O15 C54 C55 108.5(10) . . ?
O16 C55 C54 105.0(9) . . ?
C57 C56 O16 107.6(9) . . ?
O17 C57 C56 107.7(10) . . ?
O17 C58 C59 107.8(8) . . ?
O18 C59 C58 108.3(9) . . ?
O18 C60 C61 107.7(9) . . ?
O13 C61 C60 106.1(9) . . ?
N6 C62 C63 123.8(10) . . ?
C64 C63 C62 119.6(11) . . ?
C63 C64 C65 117.1(10) . . ?
C66 C65 C64 118.4(10) . . ?
N6 C66 C65 125.2(11) . . ?
C67 N7 C71 115.6(12) . . ?
N7 C67 C68 124.3(13) . . ?
C67 C68 C69 117.0(12) . . ?
C70 C69 C68 120.0(12) . . ?
C69 C70 C71 119.7(13) . . ?
C70 C71 N7 123.1(12) . . ?
C72 N8 C76 116.1(12) . . ?
N8 C72 C73 123.7(12) . . ?
C72 C73 C74 119.6(13) . . ?
C73 C74 C75 119.3(13) . . ?
C76 C75 C74 117.2(12) . . ?
C75 C76 N8 124.1(13) . . ?
C77 N9 C81 120.0 . . ?
N9 C77 C78 120.0 . . ?
C79 C78 C77 120.0 . . ?
C80 C79 C78 120.0 . . ?
C81 C80 C79 120.0 . . ?
C80 C81 N9 120.0 . . ?
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 N1 2.658(7) . ?
Nd S1A 2.817(2) . ?
Nd S2C 2.853(3) . ?
Nd S2A 2.861(2) . ?
Nd S2B 2.869(2) . ?
Nd S1C 2.870(3) . ?
Nd S1B 2.872(3) . ?
Na1 N2 2.465(9) . ?
Na1 O5 2.476(8) . ?
Na1 N3 2.495(9) . ?
Na1 O1 2.497(8) . ?
Na1 O6 2.511(8) . ?
Na1 O4 2.547(9) . ?
Na1 O3 2.962(9) . ?
Na2 N4 2.475(9) . ?
Na2 N5 2.487(9) . ?
Na2 O7 2.535(8) . ?
Na2 O8 2.574(8) . ?
Na2 O9 2.804(8) . ?
Na2 O10 2.835(8) . ?
Na2 O11 2.874(8) . ?
Na2 O12 2.933(9) . ?
Na3 N6 2.375(9) . ?
Na3 O17 2.686(8) . ?
Na3 O18 2.689(9) . ?
Na3 O14 2.711(8) . ?
Na3 O15 2.729(9) . ?
Na3 O13 2.754(9) . ?
Na3 O16 2.803(9) . ?
S1A C1A 1.727(10) . ?
S2A C2A 1.748(10) . ?
S3A C2A 1.759(10) . ?
S3A C3A 1.799(14) . ?
S4A C4A 1.774(13) . ?
S4A C1A 1.800(10) . ?
C1A C2A 1.357(13) . ?
C3A C4A 1.504(9) . ?
S1B C1B 1.709(11) . ?
S2B C2B 1.797(12) . ?
S3B C2B 1.751(10) . ?
S3B C3B 1.861(13) . ?
S4B C4B 1.770(13) . ?
S4B C1B 1.776(11) . ?
C1B C2B 1.400(16) . ?
C3B C4B 1.459(17) . ?
S1C C1C 1.759(10) . ?
S2C C2C 1.766(11) . ?
S3C C2C 1.754(11) . ?
S3C C3C 1.808(12) . ?
S4C C1C 1.777(10) . ?
S4C C4C 1.813(11) . ?
C1C C2C 1.353(13) . ?
C3C C4C 1.518(15) . ?
N1 C1 1.342(12) . ?
N1 C5 1.341(12) . ?
N2 C18 1.307(13) . ?
N2 C22 1.366(16) . ?
N3 C23 1.321(12) . ?
N3 C27 1.350(13) . ?
N4 C40 1.308(12) . ?
N4 C44 1.315(12) . ?
N5 C45 1.325(12) . ?
N5 C49 1.339(12) . ?
N6 C62 1.348(14) . ?
N6 C66 1.346(13) . ?
O1 C6 1.421(12) . ?
O1 C17 1.445(13) . ?
O2 C7 1.394(13) . ?
O2 C8 1.401(16) . ?
O3 C9 1.395(14) . ?
O3 C10 1.489(15) . ?
O4 C12 1.401(13) . ?
O4 C11 1.432(15) . ?
O5 C14 1.392(13) . ?
O5 C13 1.392(11) . ?
O6 C15 1.405(12) . ?
O6 C16 1.434(11) . ?
O7 C39 1.392(12) . ?
O7 C28 1.453(13) . ?
O8 C30 1.413(12) . ?
O8 C29 1.425(12) . ?
O9 C32 1.402(12) . ?
O9 C31 1.411(12) . ?
O10 C33 1.401(12) . ?
O10 C34 1.426(13) . ?
O11 C36 1.395(13) . ?
O11 C35 1.433(12) . ?
O12 C37 1.418(14) . ?
O12 C38 1.453(13) . ?
O13 C61 1.418(12) . ?
O13 C50 1.419(12) . ?
O14 C51 1.416(12) . ?
O14 C52 1.447(14) . ?
O15 C53 1.399(12) . ?
O15 C54 1.426(13) . ?
O16 C55 1.438(13) . ?
O16 C56 1.465(12) . ?
O17 C58 1.420(11) . ?
O17 C57 1.444(13) . ?
O18 C59 1.419(12) . ?
O18 C60 1.450(14) . ?
C1 C2 1.368(13) . ?
C2 C3 1.386(14) . ?
C3 C4 1.349(14) . ?
C4 C5 1.395(14) . ?
C6 C7 1.556(17) . ?
C8 C9 1.503(9) . ?
C10 C11 1.49(2) . ?
C12 C13 1.500(16) . ?
C14 C15 1.478(16) . ?
C16 C17 1.466(14) . ?
C18 C19 1.408(13) . ?
C19 C20 1.385(14) . ?
C20 C21 1.387(15) . ?
C21 C22 1.364(15) . ?
C23 C24 1.358(13) . ?
C24 C25 1.383(14) . ?
C25 C26 1.379(14) . ?
C26 C27 1.382(14) . ?
C28 C29 1.509(15) . ?
C30 C31 1.462(14) . ?
C32 C33 1.514(15) . ?
C34 C35 1.474(16) . ?
C36 C37 1.505(17) . ?
C38 C39 1.515(17) . ?
C40 C41 1.382(13) . ?
C41 C42 1.400(16) . ?
C42 C43 1.365(15) . ?
C43 C44 1.379(14) . ?
C45 C46 1.378(14) . ?
C46 C47 1.392(14) . ?
C47 C48 1.359(14) . ?
C48 C49 1.358(13) . ?
C50 C51 1.467(14) . ?
C52 C53 1.516(17) . ?
C54 C55 1.507(16) . ?
C56 C57 1.452(16) . ?
C58 C59 1.498(9) . ?
C60 C61 1.491(9) . ?
C62 C63 1.393(15) . ?
C63 C64 1.392(14) . ?
C64 C65 1.422(16) . ?
C65 C66 1.376(16) . ?
N7 C67 1.346(17) . ?
N7 C71 1.377(17) . ?
C67 C68 1.388(17) . ?
C68 C69 1.409(17) . ?
C69 C70 1.341(16) . ?
C70 C71 1.371(17) . ?
N8 C72 1.335(15) . ?
N8 C76 1.356(17) . ?
C72 C73 1.339(16) . ?
C73 C74 1.351(17) . ?
C74 C75 1.398(18) . ?
C75 C76 1.347(18) . ?
N9 C77 1.3900 . ?
N9 C81 1.3900 . ?
C77 C78 1.3900 . ?
C78 C79 1.3900 . ?
C79 C80 1.3900 . ?
C80 C81 1.3900 . ?
