#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:40:34 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179122 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/84/4308495.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_4308495
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            'C50 H68 K3 N4 Nd O9 S12'
_chemical_formula_weight         1515.34
_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                118.759(3)
_cell_angle_beta                 90.469(4)
_cell_angle_gamma                92.869(4)
_cell_formula_units_Z            2
_cell_length_a                   10.3168(5)
_cell_length_b                   18.6713(14)
_cell_length_c                   19.3117(15)
_cell_measurement_reflns_used    22537
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.81
_cell_volume                     3254.8(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 0.921
_diffrn_measured_fraction_theta_max 0.921
_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  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0856
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22537
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    1.427
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'program DELABS from PLATON (Spek, 2000)'
_exptl_crystal_colour            'translucent dark green'
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1554
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         11415
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0437
_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)+(0.0359P)²+0.2892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                8587
_reflns_number_total             11415
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049055isi20041215_120324_5.cif
_cod_data_source_block           4.3py
_cod_database_code               4308495
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 0.25336(2) 0.323466(16) 0.163202(15) 0.03043(8) Uani 1 1 d . . .
K1 K 0.48424(9) 0.47325(7) 0.08651(6) 0.0368(2) Uani 1 1 d . . .
K2 K 0.49209(10) 0.40885(7) 0.38538(6) 0.0411(3) Uani 1 1 d . . .
K3 K 0.46419(10) 0.11027(6) 0.03505(6) 0.0362(2) Uani 1 1 d . . .
S1A S 0.19872(11) 0.39993(7) 0.06844(7) 0.0329(3) Uani 1 1 d . . .
S2A S 0.43796(10) 0.27949(7) 0.03883(7) 0.0327(3) Uani 1 1 d . . .
S3A S 0.29039(11) 0.14228(7) -0.09029(7) 0.0360(3) Uani 1 1 d . . .
S4A S 0.04396(11) 0.27116(8) -0.06286(7) 0.0382(3) Uani 1 1 d . . .
C1A C 0.1918(4) 0.2964(3) -0.0047(3) 0.0312(10) Uani 1 1 d . . .
C2A C 0.2894(4) 0.2467(3) -0.0165(3) 0.0328(10) Uani 1 1 d . . .
C3A C 0.1192(5) 0.1135(3) -0.1182(3) 0.0432(12) Uani 1 1 d . . .
H3AA H 0.1098 0.0576 -0.1611 0.052 Uiso 1 1 calc R . .
H3AB H 0.0732 0.1159 -0.0736 0.052 Uiso 1 1 calc R . .
C4A C 0.0602(5) 0.1700(3) -0.1440(3) 0.0432(12) Uani 1 1 d . . .
H4AA H -0.0248 0.1468 -0.1687 0.052 Uiso 1 1 calc R . .
H4AB H 0.1143 0.1737 -0.1831 0.052 Uiso 1 1 calc R . .
S1B S 0.19653(11) 0.40718(8) 0.32623(7) 0.0358(3) Uani 1 1 d . . .
S2B S 0.44361(10) 0.46054(7) 0.24645(7) 0.0332(3) Uani 1 1 d . . .
S3B S 0.29677(12) 0.58613(8) 0.24067(8) 0.0394(3) Uani 1 1 d . . .
S4B S 0.04238(12) 0.53172(9) 0.32512(8) 0.0430(3) Uani 1 1 d . . .
C1B C 0.1938(4) 0.4847(3) 0.2999(3) 0.0333(10) Uiso 1 1 d . . .
C2B C 0.2938(4) 0.5061(3) 0.2664(3) 0.0365(11) Uiso 1 1 d . . .
C3B C 0.1283(5) 0.6065(4) 0.2388(3) 0.0477(13) Uiso 1 1 d . . .
H3BA H 0.1217 0.6534 0.2303 0.057 Uiso 1 1 calc R . .
H3BB H 0.0826 0.5598 0.1950 0.057 Uiso 1 1 calc R . .
C4B C 0.0641(5) 0.6236(3) 0.3158(3) 0.0461(13) Uiso 1 1 d . . .
H4BA H -0.0198 0.6455 0.3175 0.055 Uiso 1 1 calc R . .
H4BB H 0.1175 0.6645 0.3602 0.055 Uiso 1 1 calc R . .
S1C S 0.17598(11) 0.15132(7) 0.10220(7) 0.0347(3) Uani 1 1 d . . .
S2C S 0.43916(11) 0.24624(7) 0.21905(7) 0.0331(3) Uani 1 1 d . . .
S3C S 0.32610(12) 0.22937(9) 0.34755(8) 0.0432(3) Uani 1 1 d . . .
S4C S 0.06446(12) 0.11934(9) 0.22296(8) 0.0440(3) Uani 1 1 d . . .
C1C C 0.1982(4) 0.1671(3) 0.1995(3) 0.0349(11) Uani 1 1 d . . .
C2C C 0.3023(4) 0.2080(3) 0.2478(3) 0.0343(10) Uani 1 1 d . . .
C3C C 0.1643(6) 0.2114(5) 0.3738(3) 0.072(2) Uani 1 1 d . . .
H3CA H 0.1685 0.2169 0.4263 0.086 Uiso 1 1 calc R . .
H3CB H 0.1098 0.2529 0.3754 0.086 Uiso 1 1 calc R . .
C4C C 0.1035(7) 0.1293(5) 0.3178(4) 0.082(2) Uani 1 1 d . . .
H4CA H 0.0248 0.1197 0.3401 0.098 Uiso 1 1 calc R . .
H4CB H 0.1624 0.0879 0.3114 0.098 Uiso 1 1 calc R . .
O1 O 0.4327(3) 0.6253(2) 0.0848(2) 0.0390(8) Uani 1 1 d . . .
O2 O 0.6521(3) 0.6118(2) 0.16871(19) 0.0417(8) Uani 1 1 d . . .
O3 O 0.7407(3) 0.4705(2) 0.0443(2) 0.0401(8) Uani 1 1 d . . .
O4 O 0.7488(3) 0.4717(3) 0.4297(2) 0.0581(11) Uani 1 1 d . . .
O5 O 0.6669(4) 0.3384(2) 0.4469(2) 0.0588(11) Uani 1 1 d . . .
O6 O 0.4395(3) 0.4103(2) 0.5367(2) 0.0476(9) Uani 1 1 d . . .
O7 O 0.7237(3) 0.1024(2) 0.0492(2) 0.0411(8) Uani 1 1 d . . .
O8 O 0.6279(3) 0.0958(2) -0.0873(2) 0.0409(8) Uani 1 1 d . . .
O9 O 0.4355(3) -0.0305(2) -0.11903(19) 0.0385(8) Uani 1 1 d . . .
N1 N -0.0075(3) 0.3265(2) 0.1639(2) 0.0339(9) Uani 1 1 d . . .
C1 C -0.0834(4) 0.3615(3) 0.1333(3) 0.0381(11) Uani 1 1 d . . .
H1A H -0.0433 0.3868 0.1070 0.046 Uiso 1 1 calc R . .
C2 C -0.2174(4) 0.3625(3) 0.1382(3) 0.0410(12) Uani 1 1 d . . .
H2A H -0.2655 0.3877 0.1160 0.049 Uiso 1 1 calc R . .
C3 C -0.2768(5) 0.3250(3) 0.1767(3) 0.0423(12) Uani 1 1 d . . .
H3A H -0.3665 0.3242 0.1810 0.051 Uiso 1 1 calc R . .
C4 C -0.2020(5) 0.2885(3) 0.2092(3) 0.0393(11) Uani 1 1 d . . .
H4A H -0.2404 0.2631 0.2358 0.047 Uiso 1 1 calc R . .
C5 C -0.0699(4) 0.2903(3) 0.2015(3) 0.0379(11) Uani 1 1 d . . .
H5A H -0.0205 0.2653 0.2233 0.045 Uiso 1 1 calc R . .
C6 C 0.5160(5) 0.6935(3) 0.1386(3) 0.0424(12) Uani 1 1 d . . .
H6A H 0.4836 0.7156 0.1915 0.051 Uiso 1 1 calc R . .
H6B H 0.5166 0.7362 0.1236 0.051 Uiso 1 1 calc R . .
C7 C 0.6510(5) 0.6675(3) 0.1378(3) 0.0421(12) Uani 1 1 d . . .
H7A H 0.6808 0.6413 0.0841 0.050 Uiso 1 1 calc R . .
H7B H 0.7091 0.7150 0.1696 0.050 Uiso 1 1 calc R . .
C8 C 0.7792(5) 0.5851(4) 0.1716(3) 0.0493(14) Uani 1 1 d . . .
H8A H 0.7750 0.5523 0.1982 0.059 Uiso 1 1 calc R . .
H8B H 0.8376 0.6327 0.2026 0.059 Uiso 1 1 calc R . .
C9 C 0.8341(5) 0.5355(3) 0.0912(3) 0.0466(13) Uani 1 1 d . . .
H9A H 0.8512 0.5697 0.0668 0.056 Uiso 1 1 calc R . .
H9B H 0.9149 0.5136 0.0959 0.056 Uiso 1 1 calc R . .
C10 C 0.7862(5) 0.4208(3) -0.0329(3) 0.0395(12) Uani 1 1 d . . .
H10A H 0.8711 0.4024 -0.0293 0.047 Uiso 1 1 calc R . .
H10B H 0.7940 0.4522 -0.0608 0.047 Uiso 1 1 calc R . .
C11 C 0.6910(5) 0.3481(3) -0.0768(3) 0.0426(12) Uani 1 1 d . . .
H11A H 0.7227 0.3124 -0.1287 0.051 Uiso 1 1 calc R . .
H11B H 0.6827 0.3174 -0.0482 0.051 Uiso 1 1 calc R . .
C12 C 0.8460(6) 0.4333(5) 0.4495(4) 0.0655(19) Uani 1 1 d . . .
H12A H 0.8638 0.4615 0.5062 0.079 Uiso 1 1 calc R . .
H12B H 0.9256 0.4339 0.4234 0.079 Uiso 1 1 calc R . .
C13 C 0.7953(6) 0.3475(5) 0.4224(4) 0.073(2) Uani 1 1 d . . .
H13A H 0.7951 0.3179 0.3651 0.088 Uiso 1 1 calc R . .
H13B H 0.8548 0.3220 0.4417 0.088 Uiso 1 1 calc R . .
C14 C 0.6609(5) 0.3737(4) 0.5311(3) 0.0537(15) Uani 1 1 d . . .
H14A H 0.6848 0.4318 0.5560 0.064 Uiso 1 1 calc R . .
H14B H 0.7216 0.3485 0.5502 0.064 Uiso 1 1 calc R . .
C15 C 0.5276(6) 0.3603(4) 0.5516(3) 0.0542(15) Uani 1 1 d . . .
H15A H 0.4990 0.3030 0.5203 0.065 Uiso 1 1 calc R . .
H15B H 0.5265 0.3744 0.6070 0.065 Uiso 1 1 calc R . .
C16 C 0.3149(5) 0.4052(4) 0.5657(3) 0.0584(16) Uani 1 1 d . . .
H16A H 0.3191 0.4340 0.6231 0.070 Uiso 1 1 calc R . .
H16B H 0.2880 0.3484 0.5481 0.070 Uiso 1 1 calc R . .
C17 C 0.2187(5) 0.4423(4) 0.5363(3) 0.0577(17) Uani 1 1 d . . .
H17A H 0.2199 0.4168 0.4791 0.069 Uiso 1 1 calc R . .
H17B H 0.1321 0.4332 0.5508 0.069 Uiso 1 1 calc R . .
C18 C 0.8153(5) 0.1115(4) -0.0012(3) 0.0489(14) Uani 1 1 d . . .
H18A H 0.8497 0.0592 -0.0364 0.059 Uiso 1 1 calc R . .
H18B H 0.8869 0.1496 0.0298 0.059 Uiso 1 1 calc R . .
C19 C 0.7439(5) 0.1437(3) -0.0483(3) 0.0468(13) Uani 1 1 d . . .
H19A H 0.7222 0.1994 -0.0131 0.056 Uiso 1 1 calc R . .
H19B H 0.8010 0.1448 -0.0875 0.056 Uiso 1 1 calc R . .
C20 C 0.6474(5) 0.0121(3) -0.1404(3) 0.0419(12) Uani 1 1 d . . .
H20A H 0.6840 -0.0137 -0.1121 0.050 Uiso 1 1 calc R . .
H20B H 0.7069 0.0077 -0.1807 0.050 Uiso 1 1 calc R . .
C21 C 0.5177(5) -0.0290(3) -0.1776(3) 0.0468(13) Uani 1 1 d . . .
H21A H 0.4779 0.0003 -0.2013 0.056 Uiso 1 1 calc R . .
H21B H 0.5286 -0.0845 -0.2189 0.056 Uiso 1 1 calc R . .
C22 C 0.3124(5) -0.0718(3) -0.1539(3) 0.0425(12) Uani 1 1 d . . .
H22A H 0.3242 -0.1290 -0.1899 0.051 Uiso 1 1 calc R . .
H22B H 0.2755 -0.0479 -0.1839 0.051 Uiso 1 1 calc R . .
C23 C 0.2209(5) -0.0649(3) -0.0910(3) 0.0438(12) Uani 1 1 d . . .
H23A H 0.2082 -0.0078 -0.0549 0.053 Uiso 1 1 calc R . .
H23B H 0.1373 -0.0922 -0.1150 0.053 Uiso 1 1 calc R . .
C24 C -0.1079(4) 0.1724(2) -0.3175(2) 0.081(4) Uani 0.552(7) 1 d PG . .
C25 C -0.0951(4) 0.0904(2) -0.3712(2) 0.073(4) Uani 0.552(7) 1 d PG . .
C26 C -0.1756(3) 0.0303(2) -0.3678(2) 0.087(4) Uani 0.552(7) 1 d PG . .
C27 C -0.2688(3) 0.0522(2) -0.3107(2) 0.084(4) Uani 0.552(7) 1 d PG . .
C28 C -0.2816(3) 0.1342(2) -0.2570(3) 0.061(3) Uani 0.552(7) 1 d PG . .
C29 C -0.2011(3) 0.1943(2) -0.2604(3) 0.059(3) Uani 0.552(7) 1 d PG . .
C30 C -0.2888(4) 0.1553(2) -0.3452(3) 0.107(7) Uani 0.448(7) 1 d PGU . .
C31 C -0.2162(3) 0.1161(2) -0.3141(2) 0.116(7) Uani 0.448(7) 1 d PGU . .
C32 C -0.0973(3) 0.0868(2) -0.3455(2) 0.165(13) Uani 0.448(7) 1 d PGU . .
C33 C -0.0509(4) 0.0967(2) -0.4079(2) 0.137(10) Uani 0.448(7) 1 d PGU . .
C34 C -0.1234(5) 0.1359(2) -0.4390(2) 0.097(6) Uani 0.448(7) 1 d PGU . .
C35 C -0.2424(5) 0.1652(2) -0.4077(3) 0.143(9) Uani 0.448(7) 1 d PGU . .
C36 C 0.2808(3) 0.0303(2) -0.34225(18) 0.115(7) Uani 0.518(8) 1 d PGU . .
C37 C 0.4091(3) 0.0094(2) -0.3542(2) 0.095(5) Uani 0.518(8) 1 d PGU . .
C38 C 0.4414(4) -0.0683(2) -0.3707(2) 0.076(4) Uani 0.518(8) 1 d PGU . .
C39 C 0.3453(4) -0.1252(2) -0.3752(2) 0.095(6) Uani 0.518(8) 1 d PGU . .
C40 C 0.2170(4) -0.1044(2) -0.3633(2) 0.084(5) Uani 0.518(8) 1 d PGU . .
C41 C 0.1847(3) -0.0266(2) -0.34679(19) 0.101(6) Uani 0.518(8) 1 d PGU . .
C42 C 0.3473(4) -0.0962(2) -0.3699(2) 0.104(7) Uani 0.482(8) 1 d PGU . .
C43 C 0.3234(3) -0.0146(2) -0.3430(2) 0.127(8) Uani 0.482(8) 1 d PGU . .
C44 C 0.2152(3) 0.0054(2) -0.37172(18) 0.111(7) Uani 0.482(8) 1 d PGU . .
C45 C 0.1308(4) -0.0561(2) -0.42731(19) 0.073(4) Uani 0.482(8) 1 d PG . .
C46 C 0.1547(4) -0.1376(2) -0.4542(2) 0.097(6) Uani 0.482(8) 1 d PG . .
C47 C 0.2630(4) -0.1577(2) -0.4255(2) 0.087(5) Uani 0.482(8) 1 d PGU . .
C48 C 0.4762(5) 0.8639(2) 0.4390(2) 0.072(5) Uani 0.436(8) 1 d PG . .
C49 C 0.4787(5) 0.7888(2) 0.3705(2) 0.060(4) Uani 0.436(8) 1 d PG . .
C50 C 0.5940(5) 0.7496(2) 0.34809(19) 0.090(7) Uani 0.436(8) 1 d PG . .
C51 C 0.7069(5) 0.7853(2) 0.3942(2) 0.064(4) Uani 0.436(8) 1 d PG . .
C52 C 0.7044(5) 0.8603(2) 0.4627(2) 0.067(5) Uani 0.436(8) 1 d PG . .
C53 C 0.5890(5) 0.8996(2) 0.4851(2) 0.080(6) Uani 0.436(8) 1 d PG . .
C54 C 0.5901(5) 0.8631(2) 0.4410(2) 0.119(7) Uani 0.564(8) 1 d PGU . .
C55 C 0.6046(5) 0.7860(2) 0.3770(2) 0.085(5) Uani 0.564(8) 1 d PGU . .
C56 C 0.7244(5) 0.7517(2) 0.3640(2) 0.121(8) Uani 0.564(8) 1 d PGU . .
C57 C 0.8297(5) 0.7945(3) 0.4150(2) 0.082(4) Uani 0.564(8) 1 d PGU . .
C58 C 0.8152(5) 0.8716(3) 0.4790(2) 0.097(5) Uani 0.564(8) 1 d PGU . .
C59 C 0.6954(5) 0.9059(2) 0.4920(2) 0.097(5) Uani 0.564(8) 1 d PGU . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
N1 Nd S1B 75.70(9) . . ?
N1 Nd S1A 76.80(9) . . ?
S1B Nd S1A 118.41(4) . . ?
N1 Nd S2A 132.73(9) . . ?
S1B Nd S2A 150.09(3) . . ?
S1A Nd S2A 69.41(3) . . ?
N1 Nd S1C 78.62(9) . . ?
S1B Nd S1C 107.81(4) . . ?
S1A Nd S1C 119.01(3) . . ?
S2A Nd S1C 89.69(3) . . ?
N1 Nd S2B 127.74(9) . . ?
S1B Nd S2B 70.93(3) . . ?
S1A Nd S2B 85.05(3) . . ?
S2A Nd S2B 81.70(3) . . ?
S1C Nd S2B 149.72(3) . . ?
N1 Nd S2C 133.18(9) . . ?
S1B Nd S2C 82.07(3) . . ?
S1A Nd S2C 149.12(3) . . ?
S2A Nd S2C 81.63(3) . . ?
S1C Nd S2C 69.73(3) . . ?
S2B Nd S2C 80.27(3) . . ?
N1 Nd C1B 73.92(12) . . ?
S1B Nd C1B 34.76(9) . . ?
S1A Nd C1B 84.81(9) . . ?
S2A Nd C1B 132.16(9) . . ?
S1C Nd C1B 138.05(9) . . ?
S2B Nd C1B 55.73(9) . . ?
S2C Nd C1B 108.32(9) . . ?
N1 Nd C2B 93.35(12) . . ?
S1B Nd C2B 56.22(10) . . ?
S1A Nd C2B 71.86(10) . . ?
S2A Nd C2B 105.92(9) . . ?
S1C Nd C2B 163.79(9) . . ?
S2B Nd C2B 34.45(9) . . ?
S2C Nd C2B 107.64(9) . . ?
C1B Nd C2B 26.25(12) . . ?
O3 K1 O2 60.09(10) . . ?
O3 K1 O1 95.61(10) . . ?
O2 K1 O1 60.08(10) . . ?
O3 K1 O1 57.43(9) . 2_665 ?
O2 K1 O1 109.98(10) . 2_665 ?
O1 K1 O1 98.09(9) . 2_665 ?
O3 K1 S1A 154.47(8) . . ?
O2 K1 S1A 145.35(8) . . ?
O1 K1 S1A 99.25(7) . . ?
O1 K1 S1A 99.76(7) 2_665 . ?
O3 K1 S2B 114.13(8) . . ?
O2 K1 S2B 90.40(8) . . ?
O1 K1 S2B 119.75(8) . . ?
O1 K1 S2B 142.16(7) 2_665 . ?
S1A K1 S2B 75.80(4) . . ?
O3 K1 S2A 98.06(8) . . ?
O2 K1 S2A 143.37(8) . . ?
O1 K1 S2A 156.47(8) . . ?
O1 K1 S2A 73.72(7) 2_665 . ?
S1A K1 S2A 61.66(3) . . ?
S2B K1 S2A 71.28(4) . . ?
O3 K1 S3B 139.17(8) . . ?
O2 K1 S3B 80.48(8) . . ?
O1 K1 S3B 71.07(7) . . ?
O1 K1 S3B 159.29(7) 2_665 . ?
S1A K1 S3B 65.92(4) . . ?
S2B K1 S3B 51.81(3) . . ?
S2A K1 S3B 109.02(4) . . ?
O3 K1 C8 42.35(12) . . ?
O2 K1 C8 22.91(12) . . ?
O1 K1 C8 80.61(11) . . ?
O1 K1 C8 98.72(11) 2_665 . ?
S1A K1 C8 161.34(10) . . ?
S2B K1 C8 87.99(10) . . ?
S2A K1 C8 122.02(10) . . ?
S3B K1 C8 96.84(10) . . ?
O4 K2 O5 58.54(13) . . ?
O4 K2 O6 94.12(11) . . ?
O5 K2 O6 60.02(11) . . ?
O4 K2 O6 58.78(11) . 2_666 ?
O5 K2 O6 108.04(11) . 2_666 ?
O6 K2 O6 93.74(10) . 2_666 ?
O4 K2 S2C 117.88(9) . . ?
O5 K2 S2C 95.12(8) . . ?
O6 K2 S2C 121.41(8) . . ?
O6 K2 S2C 144.49(8) 2_666 . ?
O4 K2 S1B 154.94(10) . . ?
O5 K2 S1B 146.27(10) . . ?
O6 K2 S1B 99.32(8) . . ?
O6 K2 S1B 99.08(8) 2_666 . ?
S2C K2 S1B 72.26(4) . . ?
O4 K2 S2B 98.78(9) . . ?
O5 K2 S2B 144.87(10) . . ?
O6 K2 S2B 154.58(8) . . ?
O6 K2 S2B 74.79(7) 2_666 . ?
S2C K2 S2B 70.90(4) . . ?
S1B K2 S2B 61.38(3) . . ?
O4 K2 S3C 134.61(10) . . ?
O5 K2 S3C 77.43(10) . . ?
O6 K2 S3C 70.61(8) . . ?
O6 K2 S3C 158.52(8) 2_666 . ?
S2C K2 S3C 51.65(3) . . ?
S1B K2 S3C 70.22(4) . . ?
S2B K2 S3C 113.14(4) . . ?
O7 K3 O8 59.55(10) . . ?
O7 K3 O9 94.94(10) . . ?
O8 K3 O9 59.48(10) . . ?
O7 K3 O9 60.06(10) . 2_655 ?
O8 K3 O9 111.70(10) . 2_655 ?
O9 K3 O9 98.01(9) . 2_655 ?
O7 K3 S2A 103.58(8) . . ?
O8 K3 S2A 78.09(8) . . ?
O9 K3 S2A 114.99(8) . . ?
O9 K3 S2A 144.95(8) 2_655 . ?
O7 K3 S1C 154.15(8) . . ?
O8 K3 S1C 144.38(8) . . ?
O9 K3 S1C 106.96(7) . . ?
O9 K3 S1C 102.45(8) 2_655 . ?
S2A K3 S1C 79.77(4) . . ?
O7 K3 S2C 93.88(8) . . ?
O8 K3 S2C 134.55(8) . . ?
O9 K3 S2C 165.97(8) . . ?
O9 K3 S2C 77.07(7) 2_655 . ?
S2A K3 S2C 73.28(4) . . ?
S1C K3 S2C 62.13(3) . . ?
O7 K3 S3A 130.84(8) . . ?
O8 K3 S3A 72.41(7) . . ?
O9 K3 S3A 67.08(7) . . ?
O9 K3 S3A 160.58(8) 2_655 . ?
S2A K3 S3A 53.72(3) . . ?
S1C K3 S3A 72.02(4) . . ?
S2C K3 S3A 114.31(4) . . ?
O7 K3 C19 42.48(12) . . ?
O8 K3 C19 23.19(11) . . ?
O9 K3 C19 80.74(11) . . ?
O9 K3 C19 101.65(11) 2_655 . ?
S2A K3 C19 73.92(10) . . ?
S1C K3 C19 153.31(10) . . ?
S2C K3 C19 113.02(10) . . ?
S3A K3 C19 88.56(9) . . ?
C1A S1A Nd 79.53(15) . . ?
C1A S1A K1 108.76(15) . . ?
Nd S1A K1 93.15(4) . . ?
C2A S2A Nd 78.78(15) . . ?
C2A S2A K3 92.90(16) . . ?
Nd S2A K3 89.52(4) . . ?
C2A S2A K1 104.91(16) . . ?
Nd S2A K1 89.65(4) . . ?
K3 S2A K1 161.65(5) . . ?
C2A S3A C3A 103.1(2) . . ?
C2A S3A K3 87.97(16) . . ?
C3A S3A K3 127.39(18) . . ?
C1A S4A C4A 105.5(2) . . ?
C2A C1A S1A 123.4(3) . . ?
C2A C1A S4A 126.5(4) . . ?
S1A C1A S4A 110.0(2) . . ?
C1A C2A S2A 123.4(4) . . ?
C1A C2A S3A 125.8(4) . . ?
S2A C2A S3A 110.8(2) . . ?
C4A C3A S3A 111.0(4) . . ?
C3A C4A S4A 112.5(4) . . ?
C1B S1B Nd 77.38(15) . . ?
C1B S1B K2 106.57(15) . . ?
Nd S1B K2 93.98(4) . . ?
C2B S2B Nd 75.97(16) . . ?
C2B S2B K1 94.61(17) . . ?
Nd S2B K1 90.31(4) . . ?
C2B S2B K2 105.41(17) . . ?
Nd S2B K2 91.48(4) . . ?
K1 S2B K2 159.73(5) . . ?
C2B S3B C3B 103.9(2) . . ?
C2B S3B K1 89.00(16) . . ?
C3B S3B K1 128.54(18) . . ?
C1B S4B C4B 105.5(2) . . ?
C2B C1B S1B 124.6(4) . . ?
C2B C1B S4B 125.7(4) . . ?
S1B C1B S4B 109.7(2) . . ?
C2B C1B Nd 77.6(3) . . ?
S1B C1B Nd 67.86(15) . . ?
S4B C1B Nd 129.0(2) . . ?
C1B C2B S2B 123.9(4) . . ?
C1B C2B S3B 126.2(4) . . ?
S2B C2B S3B 109.8(3) . . ?
C1B C2B Nd 76.2(3) . . ?
S2B C2B Nd 69.58(16) . . ?
S3B C2B Nd 130.1(2) . . ?
C4B C3B S3B 111.6(4) . . ?
C3B C4B S4B 111.6(4) . . ?
C1C S1C Nd 87.66(16) . . ?
C1C S1C K3 101.95(15) . . ?
Nd S1C K3 87.84(4) . . ?
C2C S2C Nd 86.10(16) . . ?
C2C S2C K2 96.05(16) . . ?
Nd S2C K2 92.91(4) . . ?
C2C S2C K3 102.92(16) . . ?
Nd S2C K3 86.95(4) . . ?
K2 S2C K3 160.97(5) . . ?
C2C S3C C3C 102.7(3) . . ?
C2C S3C K2 88.27(16) . . ?
C3C S3C K2 130.2(3) . . ?
C1C S4C C4C 106.5(3) . . ?
C2C C1C S1C 124.8(4) . . ?
C2C C1C S4C 125.5(4) . . ?
S1C C1C S4C 109.8(2) . . ?
C1C C2C S2C 123.9(4) . . ?
C1C C2C S3C 126.5(4) . . ?
S2C C2C S3C 109.5(2) . . ?
C4C C3C S3C 113.3(5) . . ?
C3C C4C S4C 112.6(5) . . ?
C11 O1 C6 110.3(4) 2_665 . ?
C11 O1 K1 126.9(3) 2_665 . ?
C6 O1 K1 113.1(3) . . ?
C11 O1 K1 103.4(3) 2_665 2_665 ?
C6 O1 K1 118.0(3) . 2_665 ?
K1 O1 K1 81.91(9) . 2_665 ?
C7 O2 C8 113.0(4) . . ?
C7 O2 K1 113.6(3) . . ?
C8 O2 K1 108.0(3) . . ?
C10 O3 C9 110.9(4) . . ?
C10 O3 K1 125.0(3) . . ?
C9 O3 K1 121.7(3) . . ?
C12 O4 C17 110.5(5) . 2_666 ?
C12 O4 K2 124.6(4) . . ?
C17 O4 K2 120.8(3) 2_666 . ?
C14 O5 C13 112.3(4) . . ?
C14 O5 K2 111.9(3) . . ?
C13 O5 K2 108.0(3) . . ?
C16 O6 C15 110.0(4) . . ?
C16 O6 K2 126.2(3) . . ?
C15 O6 K2 111.6(3) . . ?
C16 O6 K2 103.5(3) . 2_666 ?
C15 O6 K2 117.3(3) . 2_666 ?
K2 O6 K2 86.27(10) . 2_666 ?
C18 O7 C23 111.0(4) . 2_655 ?
C18 O7 K3 124.0(3) . . ?
C23 O7 K3 122.5(3) 2_655 . ?
C20 O8 C19 114.1(4) . . ?
C20 O8 K3 110.7(3) . . ?
C19 O8 K3 105.3(3) . . ?
C21 O9 C22 110.6(4) . . ?
C21 O9 K3 115.8(3) . . ?
C22 O9 K3 123.0(3) . . ?
C21 O9 K3 115.3(3) . 2_655 ?
C22 O9 K3 106.4(3) . 2_655 ?
K3 O9 K3 81.99(9) . 2_655 ?
C1 N1 C5 115.8(4) . . ?
C1 N1 Nd 128.0(3) . . ?
C5 N1 Nd 116.2(3) . . ?
N1 C1 C2 124.4(5) . . ?
C3 C2 C1 117.9(5) . . ?
C2 C3 C4 119.4(5) . . ?
C5 C4 C3 118.8(5) . . ?
N1 C5 C4 123.7(5) . . ?
O1 C6 C7 110.1(4) . . ?
O2 C7 C6 109.5(4) . . ?
O2 C8 C9 113.4(4) . . ?
O2 C8 K1 49.1(2) . . ?
C9 C8 K1 86.1(3) . . ?
O3 C9 C8 107.7(4) . . ?
O3 C10 C11 108.7(4) . . ?
O1 C11 C10 110.2(4) 2_665 . ?
O4 C12 C13 106.7(5) . . ?
O5 C13 C12 115.6(5) . . ?
O5 C14 C15 109.2(4) . . ?
O6 C15 C14 110.2(5) . . ?
O6 C16 C17 109.7(5) . . ?
O4 C17 C16 109.2(4) 2_666 . ?
O7 C18 C19 106.9(4) . . ?
O8 C19 C18 113.1(4) . . ?
O8 C19 K3 51.5(2) . . ?
C18 C19 K3 85.6(3) . . ?
O8 C20 C21 107.5(4) . . ?
O9 C21 C20 109.8(4) . . ?
O9 C22 C23 110.5(4) . . ?
O7 C23 C22 108.2(4) 2_655 . ?
C25 C24 C29 120.0 . . ?
C24 C25 C26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C26 C27 C28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C28 C29 C24 120.0 . . ?
C31 C30 C35 119.9 . . ?
C35 C30 C29 119.8 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 C26 119.7 . . ?
C31 C32 C33 120.1 . . ?
C34 C33 C32 120.0 . . ?
C33 C34 C35 119.9 . . ?
C30 C35 C34 120.1 . . ?
C41 C36 C37 120.0 . . ?
C38 C37 C36 120.1 . . ?
C39 C38 C37 119.9 . . ?
C38 C39 C40 120.0 . . ?
C41 C40 C39 120.1 . . ?
C36 C41 C40 119.9 . . ?
C47 C42 C43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C43 C44 C45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C42 C47 C46 120.0 . . ?
C53 C48 C49 120.0 . . ?
C50 C49 C48 120.1 . . ?
C51 C50 C49 119.9 . . ?
C50 C51 C52 120.0 . . ?
C53 C52 C51 120.1 . . ?
C59 C54 C55 120.0 . . ?
C57 C56 C55 119.9 . . ?
C56 C57 C58 120.0 . . ?
C59 C58 C57 120.1 . . ?
C54 C59 C58 119.9 . . ?
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 2.695(4) . ?
Nd S1B 2.8435(12) . ?
Nd S1A 2.8780(12) . ?
Nd S2A 2.8989(12) . ?
Nd S1C 2.9053(13) . ?
Nd S2B 2.9109(12) . ?
Nd S2C 2.9421(12) . ?
Nd C1B 2.996(5) . ?
Nd C2B 3.013(5) . ?
Nd K3 4.2634(11) . ?
Nd K1 4.3663(11) . ?
Nd K2 4.4574(11) . ?
K1 O3 2.770(3) . ?
K1 O2 2.787(3) . ?
K1 O1 2.930(3) . ?
K1 O1 3.068(3) 2_665 ?
K1 S1A 3.1293(15) . ?
K1 S2B 3.2386(16) . ?
K1 S2A 3.2830(16) . ?
K1 S3B 3.3927(17) . ?
K1 C8 3.507(5) . ?
K1 K1 3.932(2) 2_665 ?
K2 O4 2.794(4) . ?
K2 O5 2.846(4) . ?
K2 O6 2.965(4) . ?
K2 O6 3.003(4) 2_666 ?
K2 S2C 3.2023(16) . ?
K2 S1B 3.2407(15) . ?
K2 S2B 3.3011(16) . ?
K2 S3C 3.4273(18) . ?
K2 K2 4.080(2) 2_666 ?
K3 O7 2.707(3) . ?
K3 O8 2.830(3) . ?
K3 O9 2.869(3) . ?
K3 O9 2.894(3) 2_655 ?
K3 S2A 3.1504(16) . ?
K3 S1C 3.2318(15) . ?
K3 S2C 3.2463(16) . ?
K3 S3A 3.2953(16) . ?
K3 C19 3.489(5) . ?
K3 K3 3.780(2) 2_655 ?
S1A C1A 1.759(5) . ?
S2A C2A 1.765(5) . ?
S3A C2A 1.778(5) . ?
S3A C3A 1.819(5) . ?
S4A C1A 1.788(4) . ?
S4A C4A 1.799(5) . ?
C1A C2A 1.350(6) . ?
C3A C4A 1.515(7) . ?
S1B C1B 1.750(5) . ?
S2B C2B 1.757(5) . ?
S3B C2B 1.787(5) . ?
S3B C3B 1.802(5) . ?
S4B C1B 1.785(5) . ?
S4B C4B 1.812(6) . ?
C1B C2B 1.365(6) . ?
C3B C4B 1.529(7) . ?
S1C C1C 1.767(5) . ?
S2C C2C 1.763(5) . ?
S3C C2C 1.781(5) . ?
S3C C3C 1.810(6) . ?
S4C C1C 1.784(5) . ?
S4C C4C 1.791(7) . ?
C1C C2C 1.350(6) . ?
C3C C4C 1.485(9) . ?
O1 C11 1.426(6) 2_665 ?
O1 C6 1.430(6) . ?
O1 K1 3.068(3) 2_665 ?
O2 C7 1.428(6) . ?
O2 C8 1.436(6) . ?
O3 C10 1.424(6) . ?
O3 C9 1.425(6) . ?
O4 C12 1.412(7) . ?
O4 C17 1.433(8) 2_666 ?
O5 C14 1.434(6) . ?
O5 C13 1.440(8) . ?
O6 C16 1.423(6) . ?
O6 C15 1.456(6) . ?
O6 K2 3.003(4) 2_666 ?
O7 C18 1.424(6) . ?
O7 C23 1.431(6) 2_655 ?
O8 C20 1.424(6) . ?
O8 C19 1.424(6) . ?
O9 C21 1.428(6) . ?
O9 C22 1.431(6) . ?
O9 K3 2.894(3) 2_655 ?
N1 C1 1.342(6) . ?
N1 C5 1.355(6) . ?
C1 C2 1.387(6) . ?
C2 C3 1.373(7) . ?
C3 C4 1.382(7) . ?
C4 C5 1.372(6) . ?
C6 C7 1.495(7) . ?
C8 C9 1.507(8) . ?
C10 C11 1.507(7) . ?
C11 O1 1.426(6) 2_665 ?
C12 C13 1.488(10) . ?
C14 C15 1.477(8) . ?
C16 C17 1.492(8) . ?
C17 O4 1.433(8) 2_666 ?
C18 C19 1.514(8) . ?
C20 C21 1.499(7) . ?
C22 C23 1.504(7) . ?
C23 O7 1.431(6) 2_655 ?
C24 C25 1.3900 . ?
C24 C29 1.3900 . ?
C25 C26 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C30 C31 1.3883 . ?
C30 C35 1.3899 . ?
C31 C32 1.3899 . ?
C32 C33 1.3901 . ?
C33 C34 1.3880 . ?
C34 C35 1.3902 . ?
C36 C41 1.3867 . ?
C36 C37 1.3892 . ?
C37 C38 1.3879 . ?
C38 C39 1.3863 . ?
C39 C40 1.3890 . ?
C40 C41 1.3883 . ?
C42 C47 1.3882 . ?
C42 C43 1.3889 . ?
C43 C44 1.3880 . ?
C44 C45 1.3884 . ?
C45 C46 1.3885 . ?
C46 C47 1.3883 . ?
C48 C53 1.3879 . ?
C48 C49 1.3908 . ?
C49 C50 1.3895 . ?
C50 C51 1.3879 . ?
C51 C52 1.3909 . ?
C52 C53 1.3897 . ?
C54 C59 1.3881 . ?
C54 C55 1.3905 . ?
C55 C56 1.3892 . ?
C56 C57 1.3879 . ?
C57 C58 1.3906 . ?
C58 C59 1.3894 . ?
