# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Gotzone Barandika'
_publ_contact_author_email       GOTZONE.BARANDIKA@EHU.ES

_publ_section_title              
;
Unprecedented coordination modes for PDC
(pyridine-2,5- dicarboxylate) in polymorphic 3D heterobimetallic
compounds alpha- and beta-[MNa2(PDC)2(H2O)4], with M=Ni, Co
;
_publ_requested_category         FM
loop_
_publ_author_name
'Gotzone Barandika'
'Maria Arriortua'
'Begona Bazan'
'Ainhoa Calderon-Casado'
'M. Karmele Urtiaga'

# Attachment 'monoclinic_Ni.cif'

data_nina2(2,5-PDC)(H2O)4
_database_code_depnum_ccdc_archive 'CCDC 736177'
#TrackingRef 'monoclinic_Ni.cif'

_audit_creation_date             2009-03-30T14:51:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION
#
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C14 H14 N2 Na2 Ni1 O12'
_chemical_formula_sum            'C14 H14 N2 Na2 Ni1 O12'
_chemical_formula_weight         506.96
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION
#
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.5940(14)
_cell_length_b                   10.7110(7)
_cell_length_c                   11.9500(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.87(5)
_cell_angle_gamma                90
_cell_volume                     1736.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3237
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      30.63
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION
#
#----------------------------------------------------------------------------#

_exptl_crystal_description       Prism
_exptl_crystal_colour            'pale blue'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.94
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.032
-1 1 0 0.015
-1 -1 0 0.018
1 1 0 0.022
1 0 -1 0.09
7 0 -4 0.065
-1 0 1 0.065

_exptl_special_details           
;
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION
#
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.8624
_exptl_absorpt_correction_T_max  0.9649
_exptl_absorpt_process_details   
;
X-RED (Stoe & Cie, March 2001 Revision 1.22) and
X-SHAPE (Stoe & Cie, October 1999, Revision 1.06)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

#----------------------------------------------------------------------------#
# DATA COLLECTION
#
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed X-ray tube, 12 x 0.4 mm long-finefocus'
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.1406
_diffrn_reflns_number            8786
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             3175
_reflns_number_gt                1693
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED
#
#----------------------------------------------------------------------------#

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia,1997)'
_computing_publication_material  'WinGX publication routines (Farrugia,1999)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION
#
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0029P)^2^+0.0000P] whereP=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3175
_refine_ls_number_parameters     305
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0502
_refine_ls_wR_factor_gt          0.0428
_refine_ls_goodness_of_fit_ref   0.665
_refine_ls_restrained_S_all      0.664
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.083

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS
#
#----------------------------------------------------------------------------#

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 0 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'

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
C7 C 0.7428(3) 0.0659(5) 0.6776(4) 0.0187(11) Uani 1 1 d . . .
C5 C 0.7925(3) 0.0717(4) 0.7946(4) 0.0146(10) Uani 1 1 d . . .
C4 C 0.8129(3) 0.1827(5) 0.8481(4) 0.0233(11) Uani 1 1 d . . .
H4 H 0.7982 0.2582 0.8123 0.028 Uiso 1 1 calc R . .
C3 C 0.8555(3) 0.1805(5) 0.9557(3) 0.0231(9) Uani 1 1 d . . .
H3 H 0.8681 0.2552 0.9937 0.028 Uiso 1 1 calc R . .
C2 C 0.8798(3) 0.0689(5) 1.0078(4) 0.0162(11) Uani 1 1 d . . .
C1 C 0.8578(3) -0.0388(4) 0.9476(4) 0.0181(10) Uani 1 1 d . . .
H1 H 0.8736 -0.1153 0.9810 0.022 Uiso 1 1 calc R . .
C6 C 0.9277(3) 0.0647(4) 1.1252(4) 0.0171(10) Uani 1 1 d . . .
C13 C 0.7561(3) -0.4309(4) 0.8244(4) 0.0153(10) Uani 1 1 d . . .
C8 C 0.7060(3) -0.4380(4) 0.7062(4) 0.0161(11) Uani 1 1 d . . .
C9 C 0.6703(3) -0.5471(4) 0.6603(4) 0.0191(10) Uani 1 1 d . . .
H9 H 0.6720 -0.6204 0.7021 0.023 Uiso 1 1 calc R . .
C10 C 0.6312(3) -0.5458(4) 0.5492(4) 0.0180(10) Uani 1 1 d . . .
H10 H 0.6059 -0.6185 0.5158 0.022 Uiso 1 1 calc R . .
C12 C 0.6306(3) -0.4353(5) 0.4895(4) 0.0162(11) Uani 1 1 d . . .
C11 C 0.6658(2) -0.3296(4) 0.5441(3) 0.0165(9) Uani 1 1 d . . .
H11 H 0.6636 -0.2545 0.5050 0.020 Uiso 1 1 calc R . .
C14 C 0.5979(3) -0.4323(4) 0.3662(4) 0.0182(10) Uani 1 1 d . . .
N1 N 0.8146(2) -0.0385(4) 0.8426(3) 0.0172(9) Uani 1 1 d . . .
N2 N 0.7028(2) -0.3295(4) 0.6502(3) 0.0165(9) Uani 1 1 d . . .
Ni1 Ni 0.76075(4) -0.18565(6) 0.74556(6) 0.01602(12) Uani 1 1 d . . .
O3 O 0.72945(19) -0.0443(3) 0.6364(3) 0.0197(7) Uani 1 1 d . . .
O4 O 0.7180(2) 0.1625(3) 0.6295(3) 0.0287(9) Uani 1 1 d . . .
O2 O 0.9593(2) 0.1657(3) 1.1661(3) 0.0271(8) Uani 1 1 d . . .
O1 O 0.9350(2) -0.0381(3) 1.1742(3) 0.0242(7) Uani 1 1 d . . .
O7 O 0.78970(18) -0.3262(3) 0.8555(3) 0.0199(8) Uani 1 1 d . . .
O8 O 0.7624(2) 0.0275(3) 0.3811(3) 0.0256(8) Uani 1 1 d . . .
O5 O 0.61255(18) -0.3316(3) 0.3141(3) 0.0240(7) Uani 1 1 d . . .
O6 O 0.5620(2) -0.5273(3) 0.3222(3) 0.0273(8) Uani 1 1 d . . .
O9 O 0.89967(19) -0.2108(3) 0.6720(3) 0.0218(7) Uani 1 1 d D . .
O10 O 1.0175(2) -0.0793(3) 0.3873(3) 0.0292(8) Uani 1 1 d D . .
O11 O 0.5210(2) -0.0876(3) 0.3889(3) 0.0315(8) Uani 1 1 d D . .
O12 O 0.5386(2) 0.2146(4) 0.3604(4) 0.0413(10) Uani 1 1 d D . .
Na2 Na 0.61622(12) 0.0744(2) 0.48182(18) 0.0293(5) Uani 1 1 d . . 2
Na1 Na 0.87962(12) -0.0686(2) 0.51574(17) 0.0271(5) Uani 1 1 d . . 2
H9A H 0.912(3) -0.2974(12) 0.672(5) 0.063(5) Uiso 1 1 d D . .
H9B H 0.950(3) -0.181(5) 0.721(3) 0.063(5) Uiso 1 1 d D . .
H10A H 0.995(4) -0.064(6) 0.3133(18) 0.063(5) Uiso 1 1 d D . .
H10B H 1.017(3) -0.1664(11) 0.390(5) 0.063(5) Uiso 1 1 d D . .
H12B H 0.553(3) 0.2991(17) 0.348(5) 0.063(5) Uiso 1 1 d D . .
H12A H 0.488(3) 0.175(5) 0.317(4) 0.063(5) Uiso 1 1 d D . .
H11B H 0.478(3) -0.073(5) 0.326(3) 0.063(5) Uiso 1 1 d D . .
H11A H 0.550(3) -0.163(3) 0.369(5) 0.063(5) Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C7 0.015(2) 0.020(3) 0.021(3) 0.001(2) 0.0036(19) -0.0002(19)
C5 0.019(2) 0.010(2) 0.015(3) 0.001(2) 0.0025(18) 0.0021(17)
C4 0.031(2) 0.017(3) 0.021(3) 0.003(3) -0.0044(19) -0.002(2)
C3 0.032(2) 0.015(2) 0.021(2) -0.003(3) -0.0036(18) -0.002(2)
C2 0.0144(19) 0.018(3) 0.016(3) -0.002(2) -0.0002(18) -0.0008(18)
C1 0.0170(19) 0.021(2) 0.016(3) 0.005(2) -0.0009(17) 0.0003(18)
C6 0.0149(19) 0.023(3) 0.013(2) -0.004(2) -0.0018(16) -0.0007(17)
C13 0.019(2) 0.020(3) 0.008(2) 0.001(2) 0.0031(18) 0.0025(18)
C8 0.0089(18) 0.025(3) 0.014(3) 0.005(2) -0.0009(17) 0.0010(18)
C9 0.020(2) 0.020(3) 0.017(3) 0.005(2) 0.0002(19) -0.0048(19)
C10 0.019(2) 0.021(3) 0.014(3) -0.002(2) 0.0005(18) -0.0033(18)
C12 0.0115(18) 0.026(3) 0.011(3) 0.004(2) -0.0015(17) -0.0014(18)
C11 0.0202(18) 0.016(2) 0.014(2) 0.006(2) -0.0007(15) -0.0012(18)
C14 0.0145(18) 0.021(3) 0.019(3) -0.001(2) 0.0019(17) 0.0014(18)
N1 0.0163(16) 0.019(2) 0.016(2) -0.0011(19) -0.0023(15) -0.0016(15)
N2 0.0152(15) 0.018(2) 0.017(2) 0.001(2) 0.0008(14) 0.0009(16)
Ni1 0.0218(3) 0.0125(2) 0.0132(2) -0.0004(3) -0.0033(2) 0.0002(3)
O3 0.0294(15) 0.0164(18) 0.0125(17) -0.0040(15) -0.0045(13) 0.0000(13)
O4 0.0443(17) 0.012(2) 0.028(2) 0.0021(16) -0.0126(15) 0.0026(14)
O2 0.0354(15) 0.019(2) 0.025(2) -0.0021(17) -0.0122(14) -0.0017(14)
O1 0.0351(17) 0.0205(19) 0.0156(18) 0.0031(16) -0.0082(14) -0.0045(14)
O7 0.0256(13) 0.017(2) 0.0156(18) 0.0000(18) -0.0068(12) 0.0004(14)
O8 0.0349(16) 0.0232(19) 0.0179(19) -0.0038(16) -0.0027(14) 0.0034(14)
O5 0.0282(14) 0.0226(19) 0.0203(18) -0.0003(16) -0.0044(12) -0.0006(14)
O6 0.0377(17) 0.0232(19) 0.020(2) -0.0028(17) -0.0032(14) -0.0065(14)
O9 0.0270(15) 0.0159(18) 0.0214(19) -0.0031(15) -0.0071(13) -0.0004(13)
O10 0.0354(17) 0.028(2) 0.024(2) -0.0033(18) -0.0068(15) -0.0025(15)
O11 0.0378(18) 0.032(2) 0.023(2) -0.0038(17) -0.0078(15) 0.0030(15)
O12 0.052(2) 0.028(2) 0.040(2) -0.001(2) -0.0254(17) -0.0026(17)
Na2 0.0289(9) 0.0330(13) 0.0250(12) -0.0034(11) -0.0061(8) 0.0014(8)
Na1 0.0291(9) 0.0310(12) 0.0205(12) -0.0005(10) -0.0045(8) -0.0028(8)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are
only
used when they are defined by crystal symmetry. An approximate
(isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s involving l.s.
planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C7 O4 1.220(6) . ?
C7 O3 1.288(6) . ?
C7 C5 1.512(6) . ?
C7 Na2 2.811(5) . ?
C7 Na1 3.125(5) . ?
C5 N1 1.338(6) . ?
C5 C4 1.369(7) . ?
C4 C3 1.374(6) . ?
C4 H4 0.9300 . ?
C3 C2 1.377(7) . ?
C3 H3 0.9300 . ?
C2 C1 1.382(6) . ?
C2 C6 1.507(6) . ?
C1 N1 1.349(6) . ?
C1 H1 0.9300 . ?
C6 O1 1.248(5) . ?
C6 O2 1.251(5) . ?
C13 O8 1.236(5) 4_556 ?
C13 O7 1.258(6) . ?
C13 C8 1.528(5) . ?
C13 Na1 2.744(5) 4_556 ?
C8 N2 1.341(6) . ?
C8 C9 1.366(6) . ?
C9 C10 1.397(6) . ?
C9 H9 0.9300 . ?
C10 C12 1.381(7) . ?
C10 H10 0.9300 . ?
C12 C11 1.377(6) . ?
C12 C14 1.511(6) . ?
C11 N2 1.331(5) . ?
C11 H11 0.9300 . ?
C14 O6 1.232(5) . ?
C14 O5 1.268(5) . ?
N1 Ni1 2.061(4) . ?
N2 Ni1 2.043(4) . ?
Ni1 O7 2.019(4) . ?
Ni1 O3 2.025(3) . ?
Ni1 O9 2.153(3) . ?
Ni1 O5 2.233(3) 4_556 ?
Ni1 Na1 3.510(2) . ?
O3 Na1 2.591(4) . ?
O3 Na2 2.648(4) . ?
O4 Na2 2.364(4) . ?
O7 Na1 2.473(4) 4_556 ?
O8 C13 1.236(5) 4 ?
O8 Na1 2.418(4) . ?
O8 Na2 2.443(4) . ?
O5 Ni1 2.233(3) 4 ?
O9 Na1 2.411(4) . ?
O9 H9A 0.942(10) . ?
O9 H9B 0.929(10) . ?
O10 Na1 2.365(4) 3_756 ?
O10 Na1 2.504(4) . ?
O10 H10A 0.931(10) . ?
O10 H10B 0.933(10) . ?
O11 Na2 2.393(4) . ?
O11 Na2 2.505(4) 3_656 ?
O11 H11B 0.933(10) . ?
O11 H11A 0.932(10) . ?
O12 Na2 2.295(4) . ?
O12 H12B 0.942(10) . ?
O12 H12A 0.930(10) . ?
Na2 O11 2.505(4) 3_656 ?
Na2 Na2 3.591(4) 3_656 ?
Na2 Na1 3.890(2) . ?
Na1 O10 2.365(4) 3_756 ?
Na1 O7 2.473(4) 4 ?
Na1 C13 2.744(5) 4 ?
Na1 Na1 3.631(4) 3_756 ?

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
O4 C7 O3 124.7(5) . . ?
O4 C7 C5 119.5(5) . . ?
O3 C7 C5 115.7(4) . . ?
O4 C7 Na2 56.4(2) . . ?
O3 C7 Na2 69.4(2) . . ?
C5 C7 Na2 168.1(3) . . ?
O4 C7 Na1 104.9(3) . . ?
O3 C7 Na1 54.2(2) . . ?
C5 C7 Na1 110.1(3) . . ?
Na2 C7 Na1 81.72(14) . . ?
N1 C5 C4 122.3(4) . . ?
N1 C5 C7 115.7(4) . . ?
C4 C5 C7 122.1(5) . . ?
C5 C4 C3 118.7(5) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C3 C2 120.7(5) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C2 C1 116.9(4) . . ?
C3 C2 C6 121.5(4) . . ?
C1 C2 C6 121.6(4) . . ?
N1 C1 C2 123.2(5) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
O1 C6 O2 124.4(4) . . ?
O1 C6 C2 118.6(4) . . ?
O2 C6 C2 116.9(4) . . ?
O8 C13 O7 125.1(4) 4_556 . ?
O8 C13 C8 118.3(4) 4_556 . ?
O7 C13 C8 116.6(4) . . ?
O8 C13 Na1 61.7(2) 4_556 4_556 ?
O7 C13 Na1 64.3(2) . 4_556 ?
C8 C13 Na1 168.5(3) . 4_556 ?
N2 C8 C9 122.8(4) . . ?
N2 C8 C13 114.6(4) . . ?
C9 C8 C13 122.5(5) . . ?
C8 C9 C10 118.4(4) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C12 C10 C9 119.2(4) . . ?
C12 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C11 C12 C10 118.1(4) . . ?
C11 C12 C14 121.0(4) . . ?
C10 C12 C14 120.9(4) . . ?
N2 C11 C12 123.2(4) . . ?
N2 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
O6 C14 O5 124.3(4) . . ?
O6 C14 C12 118.8(4) . . ?
O5 C14 C12 116.9(4) . . ?
C5 N1 C1 118.1(4) . . ?
C5 N1 Ni1 111.9(3) . . ?
C1 N1 Ni1 129.6(3) . . ?
C11 N2 C8 118.2(4) . . ?
C11 N2 Ni1 129.7(4) . . ?
C8 N2 Ni1 112.1(3) . . ?
O7 Ni1 O3 179.02(12) . . ?
O7 Ni1 N2 81.48(13) . . ?
O3 Ni1 N2 98.51(15) . . ?
O7 Ni1 N1 99.06(15) . . ?
O3 Ni1 N1 80.91(13) . . ?
N2 Ni1 N1 178.13(13) . . ?
O7 Ni1 O9 91.98(12) . . ?
O3 Ni1 O9 88.99(12) . . ?
N2 Ni1 O9 89.65(12) . . ?
N1 Ni1 O9 92.11(13) . . ?
O7 Ni1 O5 87.93(12) . 4_556 ?
O3 Ni1 O5 91.09(12) . 4_556 ?
N2 Ni1 O5 86.75(12) . 4_556 ?
N1 Ni1 O5 91.48(13) . 4_556 ?
O9 Ni1 O5 176.37(14) . 4_556 ?
O7 Ni1 Na1 134.06(9) . . ?
O3 Ni1 Na1 46.91(9) . . ?
N2 Ni1 Na1 90.76(12) . . ?
N1 Ni1 Na1 90.13(12) . . ?
O9 Ni1 Na1 42.48(10) . . ?
O5 Ni1 Na1 137.04(10) 4_556 . ?
C7 O3 Ni1 114.9(3) . . ?
C7 O3 Na1 102.1(2) . . ?
Ni1 O3 Na1 98.29(13) . . ?
C7 O3 Na2 83.5(3) . . ?
Ni1 O3 Na2 153.54(15) . . ?
Na1 O3 Na2 95.90(12) . . ?
C7 O4 Na2 98.2(3) . . ?
C13 O7 Ni1 114.9(3) . . ?
C13 O7 Na1 88.4(3) . 4_556 ?
Ni1 O7 Na1 155.24(17) . 4_556 ?
C13 O8 Na1 91.5(3) 4 . ?
C13 O8 Na2 114.5(3) 4 . ?
Na1 O8 Na2 106.33(14) . . ?
C14 O5 Ni1 115.2(2) . 4 ?
Ni1 O9 Na1 100.42(12) . . ?
Ni1 O9 H9A 106(3) . . ?
Na1 O9 H9A 129(3) . . ?
Ni1 O9 H9B 110(3) . . ?
Na1 O9 H9B 108(4) . . ?
H9A O9 H9B 103(5) . . ?
Na1 O10 Na1 96.41(14) 3_756 . ?
Na1 O10 H10A 120(4) 3_756 . ?
Na1 O10 H10A 111(3) . . ?
Na1 O10 H10B 131(3) 3_756 . ?
Na1 O10 H10B 91(3) . . ?
H10A O10 H10B 102(5) . . ?
Na2 O11 Na2 94.28(13) . 3_656 ?
Na2 O11 H11B 123(4) . . ?
Na2 O11 H11B 92(3) 3_656 . ?
Na2 O11 H11A 122(3) . . ?
Na2 O11 H11A 123(3) 3_656 . ?
H11B O11 H11A 101(5) . . ?
Na2 O12 H12B 130(3) . . ?
Na2 O12 H12A 110(4) . . ?
H12B O12 H12A 120(5) . . ?
O12 Na2 O4 115.58(16) . . ?
O12 Na2 O11 88.25(14) . . ?
O4 Na2 O11 155.09(16) . . ?
O12 Na2 O8 100.22(15) . . ?
O4 Na2 O8 89.75(12) . . ?
O11 Na2 O8 93.15(13) . . ?
O12 Na2 O11 91.32(14) . 3_656 ?
O4 Na2 O11 86.52(12) . 3_656 ?
O11 Na2 O11 85.72(13) . 3_656 ?
O8 Na2 O11 168.37(15) . 3_656 ?
O12 Na2 O3 167.38(15) . . ?
O4 Na2 O3 52.24(12) . . ?
O11 Na2 O3 104.28(13) . . ?
O8 Na2 O3 77.96(11) . . ?
O11 Na2 O3 91.08(12) 3_656 . ?
O12 Na2 C7 140.98(16) . . ?
O4 Na2 C7 25.43(13) . . ?
O11 Na2 C7 130.15(16) . . ?
O8 Na2 C7 86.05(12) . . ?
O11 Na2 C7 85.86(13) 3_656 . ?
O3 Na2 C7 27.07(12) . . ?
O12 Na2 Na2 89.76(11) . 3_656 ?
O4 Na2 Na2 124.19(13) . 3_656 ?
O11 Na2 Na2 44.08(10) . 3_656 ?
O8 Na2 Na2 136.04(14) . 3_656 ?
O11 Na2 Na2 41.64(9) 3_656 3_656 ?
O3 Na2 Na2 100.23(11) . 3_656 ?
C7 Na2 Na2 112.29(13) . 3_656 ?
O12 Na2 Na1 134.77(13) . . ?
O4 Na2 Na1 65.88(9) . . ?
O11 Na2 Na1 103.20(10) . . ?
O8 Na2 Na1 36.61(8) . . ?
O11 Na2 Na1 132.56(10) 3_656 . ?
O3 Na2 Na1 41.48(8) . . ?
C7 Na2 Na1 52.64(10) . . ?
Na2 Na2 Na1 128.61(9) 3_656 . ?
O10 Na1 O9 90.66(13) 3_756 . ?
O10 Na1 O8 112.46(15) 3_756 . ?
O9 Na1 O8 145.05(12) . . ?
O10 Na1 O7 158.43(16) 3_756 4 ?
O9 Na1 O7 109.65(14) . 4 ?
O8 Na1 O7 53.81(12) . 4 ?
O10 Na1 O10 83.59(14) 3_756 . ?
O9 Na1 O10 113.31(13) . . ?
O8 Na1 O10 95.67(13) . . ?
O7 Na1 O10 81.72(11) 4 . ?
O10 Na1 O3 97.01(13) 3_756 . ?
O9 Na1 O3 71.61(11) . . ?
O8 Na1 O3 79.55(11) . . ?
O7 Na1 O3 96.31(11) 4 . ?
O10 Na1 O3 175.06(14) . . ?
O10 Na1 C13 135.87(16) 3_756 4 ?
O9 Na1 C13 132.48(14) . 4 ?
O8 Na1 C13 26.78(12) . 4 ?
O7 Na1 C13 27.28(12) 4 4 ?
O10 Na1 C13 86.01(13) . 4 ?
O3 Na1 C13 90.19(12) . 4 ?
O10 Na1 C7 75.20(12) 3_756 . ?
O9 Na1 C7 81.52(13) . . ?
O8 Na1 C7 79.76(12) . . ?
O7 Na1 C7 113.94(12) 4 . ?
O10 Na1 C7 154.42(14) . . ?
O3 Na1 C7 23.76(11) . . ?
C13 Na1 C7 99.24(13) 4 . ?
O10 Na1 Ni1 98.30(11) 3_756 . ?
O9 Na1 Ni1 37.10(7) . . ?
O8 Na1 Ni1 110.80(9) . . ?
O7 Na1 Ni1 102.33(10) 4 . ?
O10 Na1 Ni1 150.03(12) . . ?
O3 Na1 Ni1 34.80(8) . . ?
C13 Na1 Ni1 111.31(10) 4 . ?
C7 Na1 Ni1 49.88(10) . . ?
O10 Na1 Na1 43.26(10) 3_756 3_756 ?
O9 Na1 Na1 106.29(11) . 3_756 ?
O8 Na1 Na1 108.48(13) . 3_756 ?
O7 Na1 Na1 120.42(12) 4 3_756 ?
O10 Na1 Na1 40.33(9) . 3_756 ?
O3 Na1 Na1 140.05(13) . 3_756 ?
C13 Na1 Na1 114.80(13) 4 3_756 ?
C7 Na1 Na1 117.11(12) . 3_756 ?
Ni1 Na1 Na1 133.74(9) . 3_756 ?
O10 Na1 Na2 107.27(10) 3_756 . ?
O9 Na1 Na2 112.61(10) . . ?
O8 Na1 Na2 37.06(9) . . ?
O7 Na1 Na2 72.26(9) 4 . ?
O10 Na1 Na2 132.53(11) . . ?
O3 Na1 Na2 42.62(8) . . ?
C13 Na1 Na2 53.62(10) 4 . ?
C7 Na1 Na2 45.64(10) . . ?
Ni1 Na1 Na2 75.70(5) . . ?
Na1 Na1 Na2 131.26(9) 3_756 . ?

#\#CIF_1.1

# CIF produced by WinGX routine CIF_UPDATE

# Created on 2009-04-21 at 12:20:01
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.3
# Request file : c:\wingx\files\archive.reqdat
# CIF files read : ac172_100 ac172_100_abs

data_ni1.5na3(2,5-PDC)2(H2O)4
_database_code_depnum_ccdc_archive 'CCDC 736178'
#TrackingRef 'triclinic_Ni.cif'

_audit_creation_date             2009-04-21T12:20:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION
#
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C42 H42 N6 Na6 Ni3 O36'
_chemical_formula_sum            'C42 H42 N6 Na6 Ni3 O36'
_chemical_formula_weight         1520.89
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION
#
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9953(7)
_cell_length_b                   10.6963(7)
_cell_length_c                   13.3207(7)
_cell_angle_alpha                90.574(5)
_cell_angle_beta                 101.757(5)
_cell_angle_gamma                113.449(6)
_cell_volume                     1272.53(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2263
_cell_measurement_theta_min      2.6723
_cell_measurement_theta_max      29.0667
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION
#
#----------------------------------------------------------------------------#

_exptl_crystal_description       Prism
_exptl_crystal_colour            'pale blue'
_exptl_crystal_size_max          0.1796
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.0362
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             774

_exptl_special_details           
;
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION
#
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.273
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

#----------------------------------------------------------------------------#
# DATA COLLECTION
#
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 8.3504
_diffrn_measurement_device_type  
'Goniometer KM4/Xcalibur, detector: Sapphire2 (large Bewindow)'
_diffrn_measurement_method       '\w scans'
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.1163
_diffrn_reflns_number            7514
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15

_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         24.41
_diffrn_reflns_theta_full        24.41
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_reflns_number_total             4159
_reflns_number_gt                2537
_reflns_threshold_expression     >2\s(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED
#
#----------------------------------------------------------------------------#

_computing_data_collection       CrysAlisPro
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia,1999)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION
#
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0161P)^2^+0.0000P] whereP=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4159
_refine_ls_number_parameters     327
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.07
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0691
_refine_ls_wR_factor_gt          0.066
_refine_ls_goodness_of_fit_ref   0.833
_refine_ls_restrained_S_all      0.833
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.631
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.095

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.1918(5) 0.5114(4) 0.3916(3) 0.0057(3) Uani 1 1 d . . .
C2 C 0.2083(5) 0.6289(4) 0.4464(3) 0.0057(3) Uani 1 1 d . . .
H41 H 0.2281 0.7103 0.4159 0.007 Uiso 1 1 calc R . .
C3 C 0.1948(4) 0.6225(4) 0.5481(3) 0.0057(3) Uani 1 1 d . . .
H38 H 0.2036 0.6999 0.5861 0.007 Uiso 1 1 calc R . .
C4 C 0.1682(5) 0.5019(5) 0.5929(3) 0.0057(3) Uani 1 1 d . . .
C5 C 0.1519(5) 0.3874(4) 0.5324(3) 0.0057(3) Uani 1 1 d . . .
H31 H 0.1327 0.3051 0.5616 0.007 Uiso 1 1 calc R . .
C6 C 0.1568(5) 0.4925(4) 0.7048(3) 0.0057(3) Uani 1 1 d . . .
C7 C 0.2029(5) 0.5079(4) 0.2804(3) 0.0057(3) Uani 1 1 d . . .
C8 C 0.1364(5) -0.0204(4) 0.2748(3) 0.0057(3) Uani 1 1 d . . .
C9 C 0.1446(5) -0.1299(4) 0.2249(3) 0.0057(3) Uani 1 1 d . . .
H32 H 0.1398 -0.2071 0.2582 0.007 Uiso 1 1 calc R . .
C10 C 0.1603(5) -0.1216(4) 0.1239(3) 0.0057(3) Uani 1 1 d . . .
H2 H 0.1673 -0.1934 0.0886 0.007 Uiso 1 1 calc R . .
C11 C 0.1654(5) -0.0059(4) 0.0756(3) 0.0057(3) Uani 1 1 d . . .
C12 C 0.1543(5) 0.0974(4) 0.1310(3) 0.0057(3) Uani 1 1 d . . .
H39 H 0.1555 0.1742 0.0985 0.007 Uiso 1 1 calc R . .
C13 C 0.1241(5) -0.0198(4) 0.3870(3) 0.0057(3) Uani 1 1 d . . .
C14 C 0.1788(5) 0.0031(5) -0.0356(3) 0.0057(3) Uani 1 1 d . . .
C15 C 0.5317(5) 0.2563(4) 0.0572(3) 0.0057(3) Uani 1 1 d . . .
C16 C 0.5418(5) 0.1501(4) 0.1096(3) 0.0057(3) Uani 1 1 d . . .
H40 H 0.5612 0.0827 0.0786 0.007 Uiso 1 1 calc R . .
C17 C 0.5224(4) 0.1449(4) 0.2108(3) 0.0057(3) Uani 1 1 d . . .
H36 H 0.5304 0.0745 0.2485 0.007 Uiso 1 1 calc R . .
C18 C 0.4912(5) 0.2457(4) 0.2549(3) 0.0057(3) Uani 1 1 d . . .
C19 C 0.4859(5) 0.3510(4) 0.1964(3) 0.0057(3) Uani 1 1 d . . .
H42 H 0.4678 0.4203 0.2256 0.007 Uiso 1 1 calc R . .
C20 C 0.5407(5) 0.2644(4) -0.0550(3) 0.0057(3) Uani 1 1 d . . .
C21 C 0.4518(5) 0.2325(4) 0.3594(3) 0.0057(3) Uani 1 1 d . . .
N1 N 0.1632(4) 0.3917(4) 0.4332(3) 0.0057(3) Uani 1 1 d . . .
N2 N 0.1418(4) 0.0932(4) 0.2299(2) 0.0057(3) Uani 1 1 d . . .
N3 N 0.5057(4) 0.3573(4) 0.0999(3) 0.0057(3) Uani 1 1 d . . .
Na1 Na 0.16291(19) -0.00826(17) 0.59719(12) 0.0090(4) Uani 1 1 d . . .
Na2 Na 0.5023(2) 0.25077(18) 0.73326(12) 0.0096(4) Uani 1 1 d . . .
Na3 Na 0.1723(2) 0.49387(18) 0.06942(12) 0.0097(4) Uani 1 1 d . . .
Ni1 Ni 0.5 0.5 0 0.0084(2) Uani 1 2 d S . .
Ni2 Ni 0.14894(7) 0.24123(6) 0.33135(4) 0.00499(15) Uani 1 1 d . . .
O1 O 0.1729(3) 0.3941(3) 0.7475(2) 0.0089(7) Uani 1 1 d . . .
O2 O 0.1352(3) 0.5860(3) 0.7465(2) 0.0080(7) Uani 1 1 d . . .
O3 O 0.1848(3) 0.3934(3) 0.2376(2) 0.0065(7) Uani 1 1 d . . .
O4 O 0.2305(3) 0.6147(3) 0.2367(2) 0.0077(7) Uani 1 1 d . . .
O5 O 0.1145(3) 0.0865(3) 0.4243(2) 0.0056(7) Uani 1 1 d . . .
O6 O 0.1229(3) -0.1184(3) 0.4337(2) 0.0079(7) Uani 1 1 d . . .
O7 O 0.2007(3) 0.1163(3) -0.0723(2) 0.0090(7) Uani 1 1 d . . .
O8 O 0.1656(3) -0.1033(3) -0.0844(2) 0.0113(8) Uani 1 1 d . . .
O9 O 0.5435(3) 0.3751(3) -0.0928(2) 0.0057(3) Uani 1 1 d . . .
O10 O 0.5467(3) 0.1681(3) 0.8978(2) 0.0093(7) Uani 1 1 d . . .
O11 O 0.3946(3) 0.3120(3) 0.3854(2) 0.0058(7) Uani 1 1 d . . .
O12 O 0.4741(3) 0.1441(3) 0.4109(2) 0.0086(7) Uani 1 1 d . . .
OW1 O -0.0868(4) 0.1804(3) 0.2862(2) 0.0081(7) Uani 1 1 d D . .
OW2 O 0.0972(4) 0.6166(3) -0.0603(2) 0.0109(7) Uani 1 1 d D . .
OW3 O 0.2595(4) 0.3864(3) -0.0487(2) 0.0121(8) Uani 1 1 d D . .
OW4 O 0.4694(4) 0.3896(3) 0.6049(2) 0.0119(8) Uani 1 1 d D . .
OW5 O 0.4283(4) 0.0689(3) 0.6023(2) 0.0105(7) Uani 1 1 d D . .
OW6 O 0.2352(4) 0.1638(3) 0.7286(2) 0.0105(7) Uani 1 1 d D . .
H1A H -0.097(5) 0.251(3) 0.285(3) 0.013 Uiso 1 1 d D . .
H2A H 0.124(5) 0.6985(12) -0.055(3) 0.013 Uiso 1 1 d D . .
H2B H 0.110(5) 0.590(4) -0.112(2) 0.013 Uiso 1 1 d D . .
H6A H 0.220(5) 0.233(3) 0.730(3) 0.013 Uiso 1 1 d D . .
H6B H 0.238(5) 0.157(4) 0.7888(11) 0.013 Uiso 1 1 d D . .
H3A H 0.249(5) 0.3074(17) -0.051(3) 0.013 Uiso 1 1 d D . .
H3B H 0.223(4) 0.390(4) -0.1078(13) 0.013 Uiso 1 1 d D . .
H5A H 0.456(5) 0.007(3) 0.601(3) 0.013 Uiso 1 1 d D . .
H5B H 0.432(5) 0.094(4) 0.5462(16) 0.013 Uiso 1 1 d D . .
H4A H 0.442(5) 0.361(4) 0.5452(12) 0.013 Uiso 1 1 d D . .
H4B H 0.506(5) 0.4719(11) 0.613(3) 0.013 Uiso 1 1 d D . .
H1B H -0.106(5) 0.154(4) 0.2267(11) 0.013 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0036(9) 0.0069(9) 0.0071(8) 0.0015(6) 0.0007(6) 0.0029(7)
C2 0.0036(9) 0.0069(9) 0.0071(8) 0.0015(6) 0.0007(6) 0.0029(7)
C3 0.0036(9) 0.0069(9) 0.0071(8) 0.0015(6) 0.0007(6) 0.0029(7)
C4 0.0036(9) 0.0069(9) 0.0071(8) 0.0015(6) 0.0007(6) 0.0029(7)
C5 0.0036(9) 0.0069(9) 0.0071(8) 0.0015(6) 0.0007(6) 0.0029(7)
C6 0.0036(9) 0.0069(9) 0.0071(8) 0.0015(6) 0.0007(6) 0.0029(7)
C7 0.0036(9) 0.0069(9) 0.0071(8) 0.0015(6) 0.0007(6) 0.0029(7)
C8 0.0045(9) 0.0062(9) 0.0071(8) 0.0018(7) 0.0014(7) 0.0026(7)
C9 0.0045(9) 0.0062(9) 0.0071(8) 0.0018(7) 0.0014(7) 0.0026(7)
C10 0.0045(9) 0.0062(9) 0.0071(8) 0.0018(7) 0.0014(7) 0.0026(7)
C11 0.0045(9) 0.0062(9) 0.0071(8) 0.0018(7) 0.0014(7) 0.0026(7)
C12 0.0045(9) 0.0062(9) 0.0071(8) 0.0018(7) 0.0014(7) 0.0026(7)
C13 0.0045(9) 0.0062(9) 0.0071(8) 0.0018(7) 0.0014(7) 0.0026(7)
C14 0.0045(9) 0.0062(9) 0.0071(8) 0.0018(7) 0.0014(7) 0.0026(7)
C15 0.0064(8) 0.0058(8) 0.0054(7) 0.0015(6) 0.0017(6) 0.0026(6)
C16 0.0064(8) 0.0058(8) 0.0054(7) 0.0015(6) 0.0017(6) 0.0026(6)
C17 0.0064(8) 0.0058(8) 0.0054(7) 0.0015(6) 0.0017(6) 0.0026(6)
C18 0.0064(8) 0.0058(8) 0.0054(7) 0.0015(6) 0.0017(6) 0.0026(6)
C19 0.0064(8) 0.0058(8) 0.0054(7) 0.0015(6) 0.0017(6) 0.0026(6)
C20 0.0064(8) 0.0058(8) 0.0054(7) 0.0015(6) 0.0017(6) 0.0026(6)
C21 0.0064(8) 0.0058(8) 0.0054(7) 0.0015(6) 0.0017(6) 0.0026(6)
N1 0.0036(9) 0.0069(9) 0.0071(8) 0.0015(6) 0.0007(6) 0.0029(7)
N2 0.0045(9) 0.0062(9) 0.0071(8) 0.0018(7) 0.0014(7) 0.0026(7)
N3 0.0064(8) 0.0058(8) 0.0054(7) 0.0015(6) 0.0017(6) 0.0026(6)
Na1 0.0100(11) 0.0097(10) 0.0070(9) 0.0002(7) 0.0025(7) 0.0035(8)
Na2 0.0111(11) 0.0092(10) 0.0071(9) 0.0023(8) 0.0021(8) 0.0027(8)
Na3 0.0133(11) 0.0106(10) 0.0070(9) 0.0033(8) 0.0028(7) 0.0064(9)
Ni1 0.0121(5) 0.0071(5) 0.0077(5) 0.0027(4) 0.0038(4) 0.0051(4)
Ni2 0.0083(4) 0.0040(3) 0.0038(3) 0.0013(2) 0.0027(2) 0.0031(3)
O1 0.019(2) 0.0067(18) 0.0033(16) 0.0019(14) 0.0031(14) 0.0069(16)
O2 0.0124(19) 0.0068(18) 0.0064(16) 0.0008(14) 0.0031(13) 0.0051(15)
O3 0.0101(19) 0.0035(18) 0.0064(16) 0.0007(13) 0.0034(13) 0.0027(15)
O4 0.0106(19) 0.0044(18) 0.0074(16) 0.0035(13) 0.0028(13) 0.0019(15)
O5 0.0062(18) 0.0037(18) 0.0065(16) -0.0013(13) 0.0014(13) 0.0017(14)
O6 0.0101(19) 0.0052(18) 0.0087(16) 0.0020(14) 0.0030(13) 0.0029(15)
O7 0.017(2) 0.0065(18) 0.0056(16) 0.0025(13) 0.0051(14) 0.0052(15)
O8 0.023(2) 0.0101(19) 0.0054(17) 0.0012(14) 0.0061(15) 0.0102(17)
O9 0.0064(8) 0.0058(8) 0.0054(7) 0.0015(6) 0.0017(6) 0.0026(6)
O10 0.014(2) 0.0063(18) 0.0098(16) 0.0013(13) 0.0049(14) 0.0050(15)
O11 0.0088(19) 0.0062(18) 0.0031(15) -0.0007(13) 0.0023(13) 0.0033(15)
O12 0.0129(19) 0.0103(19) 0.0051(16) 0.0049(14) 0.0025(13) 0.0071(15)
OW1 0.015(2) 0.006(2) 0.0034(16) -0.0009(15) 0.0027(15) 0.0044(17)
OW2 0.022(2) 0.0078(19) 0.0053(17) -0.0004(15) 0.0051(15) 0.0072(17)
OW3 0.024(2) 0.008(2) 0.0052(17) 0.0029(16) 0.0012(15) 0.0082(18)
OW4 0.018(2) 0.011(2) 0.0068(17) 0.0012(17) 0.0023(16) 0.0061(18)
OW5 0.021(2) 0.011(2) 0.0046(17) 0.0053(15) 0.0063(15) 0.0100(16)
OW6 0.020(2) 0.009(2) 0.0052(16) 0.0029(15) 0.0038(15) 0.0075(17)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are
only
used when they are defined by crystal symmetry. An approximate
(isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s involving l.s.
planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.347(5) . ?
C1 C2 1.382(6) . ?
C1 C7 1.508(5) . ?
C2 C3 1.388(5) . ?
C3 C4 1.378(5) . ?
C4 C5 1.394(6) . ?
C4 C6 1.519(6) . ?
C5 N1 1.350(5) . ?
C6 O1 1.252(5) . ?
C6 O2 1.251(5) . ?
C7 O4 1.244(4) . ?
C7 O3 1.276(5) . ?
C7 Na3 2.760(4) . ?
C7 Na2 3.091(4) 2_666 ?
C8 N2 1.347(5) . ?
C8 C9 1.380(6) . ?
C8 C13 1.523(5) . ?
C9 C10 1.385(5) . ?
C10 C11 1.389(5) . ?
C11 C12 1.375(6) . ?
C11 C14 1.516(6) . ?
C12 N2 1.348(5) . ?
C13 O6 1.227(5) . ?
C13 O5 1.283(5) . ?
C13 Na1 2.742(4) . ?
C13 Na1 3.049(4) 2_556 ?
C14 O8 1.251(5) . ?
C14 O7 1.264(5) . ?
C15 N3 1.353(5) . ?
C15 C16 1.366(5) . ?
C15 C20 1.518(6) . ?
C16 C17 1.400(5) . ?
C17 C18 1.390(6) . ?
C18 C19 1.388(5) . ?
C18 C21 1.515(5) . ?
C19 N3 1.337(5) . ?
C20 O10 1.229(5) 1_554 ?
C20 O9 1.284(5) . ?
C20 Na2 2.762(4) 1_554 ?
C20 Na3 3.047(4) 2_665 ?
C21 O12 1.239(4) . ?
C21 O11 1.277(5) . ?
N1 Ni2 2.036(3) . ?
N2 Ni2 2.041(3) . ?
N3 Ni1 2.045(3) . ?
Na1 OW6 2.310(4) . ?
Na1 O6 2.347(3) . ?
Na1 OW1 2.409(3) 2_556 ?
Na1 OW5 2.430(4) . ?
Na1 O5 2.509(3) 2_556 ?
Na1 O5 2.559(3) . ?
Na1 C13 3.049(4) 2_556 ?
Na1 Ni2 3.4506(17) 2_556 ?
Na1 Na2 3.519(2) . ?
Na1 Na1 3.791(3) 2_556 ?
Na2 OW4 2.334(3) . ?
Na2 OW5 2.374(4) . ?
Na2 O10 2.396(3) . ?
Na2 O4 2.420(3) 2_666 ?
Na2 OW6 2.439(4) . ?
Na2 O9 2.534(3) 1_556 ?
Na2 C20 2.762(4) 1_556 ?
Na2 C7 3.091(5) 2_666 ?
Na2 Na3 3.775(2) 2_666 ?
Na3 OW2 2.361(3) . ?
Na3 O4 2.406(3) . ?
Na3 OW3 2.424(3) . ?
Na3 OW2 2.449(4) 2_565 ?
Na3 O3 2.496(3) . ?
Na3 O9 2.567(3) 2_665 ?
Na3 C20 3.047(4) 2_665 ?
Na3 Ni1 3.5568(16) . ?
Na3 Na3 3.616(3) 2_565 ?
Na3 Na2 3.775(2) 2_666 ?
Ni1 O9 2.037(3) . ?
Ni1 O9 2.037(3) 2_665 ?
Ni1 N3 2.045(3) 2_665 ?
Ni1 OW3 2.168(3) . ?
Ni1 OW3 2.168(3) 2_665 ?
Ni1 Na3 3.5568(16) 2_665 ?
Ni2 O3 2.024(3) . ?
Ni2 O5 2.037(3) . ?
Ni2 OW1 2.129(3) . ?
Ni2 O11 2.216(3) . ?
Ni2 Na1 3.4506(17) 2_556 ?
O4 Na2 2.420(3) 2_666 ?
O5 Na1 2.509(3) 2_556 ?
O9 Na2 2.534(3) 1_554 ?
O9 Na3 2.567(3) 2_665 ?
O10 C20 1.229(5) 1_556 ?
OW1 Na1 2.409(3) 2_556 ?
OW2 Na3 2.449(4) 2_565 ?

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 C1 C2 122.4(4) . . ?
N1 C1 C7 115.4(4) . . ?
C2 C1 C7 122.2(4) . . ?
C1 C2 C3 118.4(4) . . ?
C4 C3 C2 120.3(4) . . ?
C3 C4 C5 118.0(4) . . ?
C3 C4 C6 121.6(4) . . ?
C5 C4 C6 120.4(4) . . ?
N1 C5 C4 122.3(4) . . ?
O1 C6 O2 126.0(4) . . ?
O1 C6 C4 117.4(4) . . ?
O2 C6 C4 116.6(4) . . ?
O4 C7 O3 124.1(4) . . ?
O4 C7 C1 119.3(4) . . ?
O3 C7 C1 116.6(4) . . ?
O4 C7 Na3 60.5(2) . . ?
O3 C7 Na3 64.6(2) . . ?
C1 C7 Na3 170.2(3) . . ?
O4 C7 Na2 47.0(2) . 2_666 ?
O3 C7 Na2 114.3(3) . 2_666 ?
C1 C7 Na2 107.0(3) . 2_666 ?
Na3 C7 Na2 80.14(11) . 2_666 ?
N2 C8 C9 123.2(4) . . ?
N2 C8 C13 115.5(4) . . ?
C9 C8 C13 121.3(4) . . ?
C8 C9 C10 118.2(4) . . ?
C9 C10 C11 119.8(4) . . ?
C12 C11 C10 117.9(4) . . ?
C12 C11 C14 121.7(4) . . ?
C10 C11 C14 120.3(4) . . ?
N2 C12 C11 123.5(4) . . ?
O6 C13 O5 125.4(4) . . ?
O6 C13 C8 119.1(4) . . ?
O5 C13 C8 115.5(4) . . ?
O6 C13 Na1 58.5(2) . . ?
O5 C13 Na1 68.2(2) . . ?
C8 C13 Na1 168.3(3) . . ?
O6 C13 Na1 105.3(3) . 2_556 ?
O5 C13 Na1 53.6(2) . 2_556 ?
C8 C13 Na1 109.7(3) . 2_556 ?
Na1 C13 Na1 81.59(11) . 2_556 ?
O8 C14 O7 125.1(4) . . ?
O8 C14 C11 117.1(4) . . ?
O7 C14 C11 117.8(4) . . ?
N3 C15 C16 122.5(4) . . ?
N3 C15 C20 115.5(4) . . ?
C16 C15 C20 121.9(4) . . ?
C15 C16 C17 118.6(4) . . ?
C18 C17 C16 119.7(4) . . ?
C19 C18 C17 117.6(4) . . ?
C19 C18 C21 122.0(4) . . ?
C17 C18 C21 120.2(4) . . ?
N3 C19 C18 123.1(4) . . ?
O10 C20 O9 125.1(4) 1_554 . ?
O10 C20 C15 119.0(4) 1_554 . ?
O9 C20 C15 115.8(4) . . ?
O10 C20 Na2 60.0(2) 1_554 1_554 ?
O9 C20 Na2 66.3(2) . 1_554 ?
C15 C20 Na2 169.7(3) . 1_554 ?
O10 C20 Na3 103.5(3) 1_554 2_665 ?
O9 C20 Na3 56.3(2) . 2_665 ?
C15 C20 Na3 108.8(3) . 2_665 ?
Na2 C20 Na3 80.91(11) 1_554 2_665 ?
O12 C21 O11 125.7(4) . . ?
O12 C21 C18 117.6(4) . . ?
O11 C21 C18 116.6(4) . . ?
C1 N1 C5 118.6(4) . . ?
C1 N1 Ni2 111.9(3) . . ?
C5 N1 Ni2 129.5(3) . . ?
C12 N2 C8 117.4(4) . . ?
C12 N2 Ni2 130.2(3) . . ?
C8 N2 Ni2 112.1(3) . . ?
C19 N3 C15 118.5(4) . . ?
C19 N3 Ni1 129.6(3) . . ?
C15 N3 Ni1 111.9(3) . . ?
OW6 Na1 O6 160.59(12) . . ?
OW6 Na1 OW1 90.89(11) . 2_556 ?
O6 Na1 OW1 108.48(12) . 2_556 ?
OW6 Na1 OW5 85.87(12) . . ?
O6 Na1 OW5 86.05(11) . . ?
OW1 Na1 OW5 110.80(12) 2_556 . ?
OW6 Na1 O5 97.17(12) . 2_556 ?
O6 Na1 O5 89.90(11) . 2_556 ?
OW1 Na1 O5 73.04(11) 2_556 2_556 ?
OW5 Na1 O5 175.14(11) . 2_556 ?
OW6 Na1 O5 108.91(11) . . ?
O6 Na1 O5 53.86(10) . . ?
OW1 Na1 O5 150.86(13) 2_556 . ?
OW5 Na1 O5 92.27(10) . . ?
O5 Na1 O5 83.17(10) 2_556 . ?
OW6 Na1 C13 135.09(13) . . ?
O6 Na1 C13 26.46(11) . . ?
OW1 Na1 C13 133.04(14) 2_556 . ?
OW5 Na1 C13 85.89(12) . . ?
O5 Na1 C13 89.29(12) 2_556 . ?
O5 Na1 C13 27.74(10) . . ?
OW6 Na1 C13 74.80(12) . 2_556 ?
O6 Na1 C13 107.98(12) . 2_556 ?
OW1 Na1 C13 83.07(11) 2_556 2_556 ?
OW5 Na1 C13 156.57(13) . 2_556 ?
O5 Na1 C13 24.29(10) 2_556 2_556 ?
O5 Na1 C13 81.88(11) . 2_556 ?
C13 Na1 C13 98.41(11) . 2_556 ?
OW6 Na1 Ni2 98.48(9) . 2_556 ?
O6 Na1 Ni2 97.79(9) . 2_556 ?
OW1 Na1 Ni2 37.56(8) 2_556 2_556 ?
OW5 Na1 Ni2 147.65(9) . 2_556 ?
O5 Na1 Ni2 35.75(6) 2_556 2_556 ?
O5 Na1 Ni2 115.98(8) . 2_556 ?
C13 Na1 Ni2 111.44(11) . 2_556 ?
C13 Na1 Ni2 51.04(8) 2_556 2_556 ?
OW6 Na1 Na2 43.62(9) . . ?
O6 Na1 Na2 125.55(9) . . ?
OW1 Na1 Na2 106.06(10) 2_556 . ?
OW5 Na1 Na2 42.28(8) . . ?
O5 Na1 Na2 140.49(9) 2_556 . ?
O5 Na1 Na2 103.00(8) . . ?
C13 Na1 Na2 114.37(11) . . ?
C13 Na1 Na2 116.91(10) 2_556 . ?
Ni2 Na1 Na2 134.04(5) 2_556 . ?
OW6 Na1 Na1 107.54(11) . 2_556 ?
O6 Na1 Na1 66.46(9) . 2_556 ?
OW1 Na1 Na1 113.37(11) 2_556 2_556 ?
OW5 Na1 Na1 133.32(10) . 2_556 ?
O5 Na1 Na1 42.09(7) 2_556 2_556 ?
O5 Na1 Na1 41.08(7) . 2_556 ?
C13 Na1 Na1 52.71(9) . 2_556 ?
C13 Na1 Na1 45.69(8) 2_556 2_556 ?
Ni2 Na1 Na1 76.03(5) 2_556 2_556 ?
Na2 Na1 Na1 131.49(7) . 2_556 ?
OW4 Na2 OW5 88.60(12) . . ?
OW4 Na2 O10 162.46(13) . . ?
OW5 Na2 O10 108.80(12) . . ?
OW4 Na2 O4 88.37(12) . 2_666 ?
OW5 Na2 O4 109.73(12) . 2_666 ?
O10 Na2 O4 87.83(11) . 2_666 ?
OW4 Na2 OW6 88.90(12) . . ?
OW5 Na2 OW6 84.31(12) . . ?
O10 Na2 OW6 90.54(11) . . ?
O4 Na2 OW6 165.62(13) 2_666 . ?
OW4 Na2 O9 108.77(12) . 1_556 ?
OW5 Na2 O9 160.20(12) . 1_556 ?
O10 Na2 O9 53.71(10) . 1_556 ?
O4 Na2 O9 80.99(10) 2_666 1_556 ?
OW6 Na2 O9 86.53(11) . 1_556 ?
OW4 Na2 C20 136.25(14) . 1_556 ?
OW5 Na2 C20 133.67(13) . 1_556 ?
O10 Na2 C20 26.36(10) . 1_556 ?
O4 Na2 C20 86.71(12) 2_666 1_556 ?
OW6 Na2 C20 85.51(12) . 1_556 ?
O9 Na2 C20 27.64(10) 1_556 1_556 ?
OW4 Na2 C7 66.88(12) . 2_666 ?
OW5 Na2 C7 112.27(12) . 2_666 ?
O10 Na2 C7 106.88(12) . 2_666 ?
O4 Na2 C7 22.08(9) 2_666 2_666 ?
OW6 Na2 C7 149.33(13) . 2_666 ?
O9 Na2 C7 84.07(11) 1_556 2_666 ?
C20 Na2 C7 98.91(13) 1_556 2_666 ?
OW4 Na2 Na1 87.09(10) . . ?
OW5 Na2 Na1 43.54(9) . . ?
O10 Na2 Na1 103.79(9) . . ?
O4 Na2 Na1 152.96(9) 2_666 . ?
OW6 Na2 Na1 40.80(8) . . ?
O9 Na2 Na1 125.60(8) 1_556 . ?
C20 Na2 Na1 114.47(10) 1_556 . ?
C7 Na2 Na1 146.60(9) 2_666 . ?
OW4 Na2 Na3 101.48(10) . 2_666 ?
OW5 Na2 Na3 144.89(10) . 2_666 ?
O10 Na2 Na3 65.68(8) . 2_666 ?
O4 Na2 Na3 38.40(7) 2_666 2_666 ?
OW6 Na2 Na3 128.90(9) . 2_666 ?
O9 Na2 Na3 42.61(7) 1_556 2_666 ?
C20 Na2 Na3 52.84(10) 1_556 2_666 ?
C7 Na2 Na3 46.09(8) 2_666 2_666 ?
Na1 Na2 Na3 167.16(5) . 2_666 ?
OW2 Na3 O4 110.30(11) . . ?
OW2 Na3 OW3 91.75(11) . . ?
O4 Na3 OW3 145.90(13) . . ?
OW2 Na3 OW2 82.55(11) . 2_565 ?
O4 Na3 OW2 94.28(11) . 2_565 ?
OW3 Na3 OW2 114.74(13) . 2_565 ?
OW2 Na3 O3 156.98(12) . . ?
O4 Na3 O3 53.98(10) . . ?
OW3 Na3 O3 110.31(11) . . ?
OW2 Na3 O3 82.23(10) 2_565 . ?
OW2 Na3 O9 97.86(11) . 2_665 ?
O4 Na3 O9 80.59(11) . 2_665 ?
OW3 Na3 O9 70.57(11) . 2_665 ?
OW2 Na3 O9 174.68(12) 2_565 2_665 ?
O3 Na3 O9 95.75(11) . 2_665 ?
OW2 Na3 C7 133.68(13) . . ?
O4 Na3 C7 26.75(10) . . ?
OW3 Na3 C7 133.52(13) . . ?
OW2 Na3 C7 85.36(12) 2_565 . ?
O3 Na3 C7 27.51(10) . . ?
O9 Na3 C7 90.58(12) 2_665 . ?
OW2 Na3 C20 74.90(12) . 2_665 ?
O4 Na3 C20 80.77(11) . 2_665 ?
OW3 Na3 C20 80.36(12) . 2_665 ?
OW2 Na3 C20 153.38(12) 2_565 2_665 ?
O3 Na3 C20 114.21(12) . 2_665 ?
O9 Na3 C20 24.60(9) 2_665 2_665 ?
C7 Na3 C20 100.01(13) . 2_665 ?
OW2 Na3 Ni1 99.88(9) . . ?
O4 Na3 Ni1 111.50(9) . . ?
OW3 Na3 Ni1 36.69(9) . . ?
OW2 Na3 Ni1 150.96(10) 2_565 . ?
O3 Na3 Ni1 101.82(8) . . ?
O9 Na3 Ni1 34.26(6) 2_665 . ?
C7 Na3 Ni1 111.57(10) . . ?
C20 Na3 Ni1 49.85(8) 2_665 . ?
OW2 Na3 Na3 42.20(8) . 2_565 ?
O4 Na3 Na3 106.09(10) . 2_565 ?
OW3 Na3 Na3 107.66(11) . 2_565 ?
OW2 Na3 Na3 40.35(8) 2_565 2_565 ?
O3 Na3 Na3 120.62(10) . 2_565 ?
O9 Na3 Na3 139.80(10) 2_665 2_565 ?
C7 Na3 Na3 113.34(11) . 2_565 ?
C20 Na3 Na3 115.82(10) 2_665 2_565 ?
Ni1 Na3 Na3 134.77(7) . 2_565 ?
OW2 Na3 Na2 107.79(10) . 2_666 ?
O4 Na3 Na2 38.68(8) . 2_666 ?
OW3 Na3 Na2 110.81(10) . 2_666 ?
OW2 Na3 Na2 132.89(9) 2_565 2_666 ?
O3 Na3 Na2 71.25(8) . 2_666 ?
O9 Na3 Na2 41.94(7) 2_665 2_666 ?
C7 Na3 Na2 53.77(10) . 2_666 ?
C20 Na3 Na2 46.26(8) 2_665 2_666 ?
Ni1 Na3 Na2 74.28(4) . 2_666 ?
Na3 Na3 Na2 131.34(7) 2_565 2_666 ?
O9 Ni1 O9 180.00(11) . 2_665 ?
O9 Ni1 N3 98.39(12) . 2_665 ?
O9 Ni1 N3 81.61(12) 2_665 2_665 ?
O9 Ni1 N3 81.61(12) . . ?
O9 Ni1 N3 98.39(12) 2_665 . ?
N3 Ni1 N3 180.00(18) 2_665 . ?
O9 Ni1 OW3 93.37(11) . . ?
O9 Ni1 OW3 86.63(11) 2_665 . ?
N3 Ni1 OW3 91.12(13) 2_665 . ?
N3 Ni1 OW3 88.88(13) . . ?
O9 Ni1 OW3 86.63(11) . 2_665 ?
O9 Ni1 OW3 93.37(11) 2_665 2_665 ?
N3 Ni1 OW3 88.88(13) 2_665 2_665 ?
N3 Ni1 OW3 91.12(13) . 2_665 ?
OW3 Ni1 OW3 180 . 2_665 ?
O9 Ni1 Na3 134.79(8) . . ?
O9 Ni1 Na3 45.21(8) 2_665 . ?
N3 Ni1 Na3 90.39(10) 2_665 . ?
N3 Ni1 Na3 89.61(10) . . ?
OW3 Ni1 Na3 41.92(9) . . ?
OW3 Ni1 Na3 138.08(9) 2_665 . ?
O9 Ni1 Na3 45.21(8) . 2_665 ?
O9 Ni1 Na3 134.79(8) 2_665 2_665 ?
N3 Ni1 Na3 89.61(10) 2_665 2_665 ?
N3 Ni1 Na3 90.39(10) . 2_665 ?
OW3 Ni1 Na3 138.08(9) . 2_665 ?
OW3 Ni1 Na3 41.92(9) 2_665 2_665 ?
Na3 Ni1 Na3 180.00(5) . 2_665 ?
O3 Ni2 O5 179.00(12) . . ?
O3 Ni2 N1 81.76(12) . . ?
O5 Ni2 N1 99.13(12) . . ?
O3 Ni2 N2 97.77(12) . . ?
O5 Ni2 N2 81.32(12) . . ?
N1 Ni2 N2 178.20(15) . . ?
O3 Ni2 OW1 91.18(11) . . ?
O5 Ni2 OW1 89.28(11) . . ?
N1 Ni2 OW1 89.54(13) . . ?
N2 Ni2 OW1 92.21(13) . . ?
O3 Ni2 O11 88.92(11) . . ?
O5 Ni2 O11 90.66(11) . . ?
N1 Ni2 O11 87.35(12) . . ?
N2 Ni2 O11 90.90(12) . . ?
OW1 Ni2 O11 176.84(12) . . ?
O3 Ni2 Na1 134.52(9) . 2_556 ?
O5 Ni2 Na1 46.03(9) . 2_556 ?
N1 Ni2 Na1 91.43(10) . 2_556 ?
N2 Ni2 Na1 90.13(10) . 2_556 ?
OW1 Ni2 Na1 43.62(8) . 2_556 ?
O11 Ni2 Na1 135.88(7) . 2_556 ?
C7 O3 Ni2 114.4(2) . . ?
C7 O3 Na3 87.9(2) . . ?
Ni2 O3 Na3 155.93(15) . . ?
C7 O4 Na3 92.7(3) . . ?
C7 O4 Na2 110.9(3) . 2_666 ?
Na3 O4 Na2 102.92(11) . 2_666 ?
C13 O5 Ni2 114.6(2) . . ?
C13 O5 Na1 102.1(3) . 2_556 ?
Ni2 O5 Na1 98.22(11) . 2_556 ?
C13 O5 Na1 84.1(2) . . ?
Ni2 O5 Na1 152.68(14) . . ?
Na1 O5 Na1 96.83(10) 2_556 . ?
C13 O6 Na1 95.1(3) . . ?
C20 O9 Ni1 114.4(2) . . ?
C20 O9 Na2 86.1(2) . 1_554 ?
Ni1 O9 Na2 151.29(14) . 1_554 ?
C20 O9 Na3 99.1(2) . 2_665 ?
Ni1 O9 Na3 100.53(12) . 2_665 ?
Na2 O9 Na3 95.45(10) 1_554 2_665 ?
C20 O10 Na2 93.7(2) 1_556 . ?
C21 O11 Ni2 116.6(3) . . ?
Ni2 OW1 Na1 98.82(12) . 2_556 ?
Na3 OW2 Na3 97.45(11) . 2_565 ?
Ni1 OW3 Na3 101.39(13) . . ?
Na2 OW5 Na1 94.19(11) . . ?
Na1 OW6 Na2 95.58(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.0(6) . . . . ?
C7 C1 C2 C3 179.3(4) . . . . ?
C1 C2 C3 C4 1.2(6) . . . . ?
C2 C3 C4 C5 -1.6(6) . . . . ?
C2 C3 C4 C6 178.4(4) . . . . ?
C3 C4 C5 N1 0.9(6) . . . . ?
C6 C4 C5 N1 -179.1(4) . . . . ?
C3 C4 C6 O1 -161.3(4) . . . . ?
C5 C4 C6 O1 18.7(6) . . . . ?
C3 C4 C6 O2 17.2(6) . . . . ?
C5 C4 C6 O2 -162.8(4) . . . . ?
N1 C1 C7 O4 -179.3(4) . . . . ?
C2 C1 C7 O4 1.3(6) . . . . ?
N1 C1 C7 O3 -0.3(5) . . . . ?
C2 C1 C7 O3 -179.6(4) . . . . ?
N1 C1 C7 Na3 94.5(17) . . . . ?
C2 C1 C7 Na3 -84.8(18) . . . . ?
N1 C1 C7 Na2 -129.6(3) . . . 2_666 ?
C2 C1 C7 Na2 51.1(4) . . . 2_666 ?
N2 C8 C9 C10 0.4(7) . . . . ?
C13 C8 C9 C10 -178.0(4) . . . . ?
C8 C9 C10 C11 -0.8(6) . . . . ?
C9 C10 C11 C12 -0.1(6) . . . . ?
C9 C10 C11 C14 -178.6(4) . . . . ?
C10 C11 C12 N2 1.4(7) . . . . ?
C14 C11 C12 N2 179.8(4) . . . . ?
N2 C8 C13 O6 -178.0(4) . . . . ?
C9 C8 C13 O6 0.6(6) . . . . ?
N2 C8 C13 O5 2.6(6) . . . . ?
C9 C8 C13 O5 -178.8(4) . . . . ?
N2 C8 C13 Na1 -103.1(14) . . . . ?
C9 C8 C13 Na1 75.5(16) . . . . ?
N2 C8 C13 Na1 60.7(4) . . . 2_556 ?
C9 C8 C13 Na1 -120.7(4) . . . 2_556 ?
C12 C11 C14 O8 -169.5(4) . . . . ?
C10 C11 C14 O8 8.9(6) . . . . ?
C12 C11 C14 O7 9.7(6) . . . . ?
C10 C11 C14 O7 -171.9(4) . . . . ?
N3 C15 C16 C17 0.9(7) . . . . ?
C20 C15 C16 C17 -175.7(4) . . . . ?
C15 C16 C17 C18 1.1(6) . . . . ?
C16 C17 C18 C19 -2.3(6) . . . . ?
C16 C17 C18 C21 172.7(4) . . . . ?
C17 C18 C19 N3 1.7(7) . . . . ?
C21 C18 C19 N3 -173.2(4) . . . . ?
N3 C15 C20 O10 -171.6(4) . . . 1_554 ?
C16 C15 C20 O10 5.2(6) . . . 1_554 ?
N3 C15 C20 O9 9.3(6) . . . . ?
C16 C15 C20 O9 -173.9(4) . . . . ?
N3 C15 C20 Na2 -90.0(17) . . . 1_554 ?
C16 C15 C20 Na2 86.8(18) . . . 1_554 ?
N3 C15 C20 Na3 70.2(4) . . . 2_665 ?
C16 C15 C20 Na3 -113.0(4) . . . 2_665 ?
C19 C18 C21 O12 -172.8(4) . . . . ?
C17 C18 C21 O12 12.4(6) . . . . ?
C19 C18 C21 O11 8.9(7) . . . . ?
C17 C18 C21 O11 -165.8(4) . . . . ?
C2 C1 N1 C5 -0.8(6) . . . . ?
C7 C1 N1 C5 179.9(4) . . . . ?
C2 C1 N1 Ni2 -179.1(3) . . . . ?
C7 C1 N1 Ni2 1.5(4) . . . . ?
C4 C5 N1 C1 0.3(6) . . . . ?
C4 C5 N1 Ni2 178.4(3) . . . . ?
C11 C12 N2 C8 -1.7(6) . . . . ?
C11 C12 N2 Ni2 171.8(3) . . . . ?
C9 C8 N2 C12 0.7(6) . . . . ?
C13 C8 N2 C12 179.3(4) . . . . ?
C9 C8 N2 Ni2 -173.9(3) . . . . ?
C13 C8 N2 Ni2 4.7(5) . . . . ?
C18 C19 N3 C15 0.1(6) . . . . ?
C18 C19 N3 Ni1 179.1(3) . . . . ?
C16 C15 N3 C19 -1.5(7) . . . . ?
C20 C15 N3 C19 175.3(4) . . . . ?
C16 C15 N3 Ni1 179.4(3) . . . . ?
C20 C15 N3 Ni1 -3.8(5) . . . . ?
O6 C13 Na1 OW6 169.3(3) . . . . ?
O5 C13 Na1 OW6 -22.9(3) . . . . ?
C8 C13 Na1 OW6 87.8(15) . . . . ?
Na1 C13 Na1 OW6 -76.86(19) 2_556 . . . ?
O5 C13 Na1 O6 167.8(4) . . . . ?
C8 C13 Na1 O6 -81.6(15) . . . . ?
Na1 C13 Na1 O6 113.8(3) 2_556 . . . ?
O6 C13 Na1 OW1 -25.5(3) . . . 2_556 ?
O5 C13 Na1 OW1 142.4(2) . . . 2_556 ?
C8 C13 Na1 OW1 -107.0(14) . . . 2_556 ?
Na1 C13 Na1 OW1 88.35(18) 2_556 . . 2_556 ?
O6 C13 Na1 OW5 89.4(3) . . . . ?
O5 C13 Na1 OW5 -102.8(2) . . . . ?
C8 C13 Na1 OW5 7.8(15) . . . . ?
Na1 C13 Na1 OW5 -156.82(13) 2_556 . . . ?
O6 C13 Na1 O5 -91.2(2) . . . 2_556 ?
O5 C13 Na1 O5 76.6(2) . . . 2_556 ?
C8 C13 Na1 O5 -172.8(15) . . . 2_556 ?
Na1 C13 Na1 O5 22.59(9) 2_556 . . 2_556 ?
O6 C13 Na1 O5 -167.8(4) . . . . ?
C8 C13 Na1 O5 110.6(15) . . . . ?
Na1 C13 Na1 O5 -54.0(2) 2_556 . . . ?
O6 C13 Na1 C13 -113.8(3) . . . 2_556 ?
O5 C13 Na1 C13 54.0(2) . . . 2_556 ?
C8 C13 Na1 C13 164.6(15) . . . 2_556 ?
Na1 C13 Na1 C13 0 2_556 . . 2_556 ?
O6 C13 Na1 Ni2 -62.5(3) . . . 2_556 ?
O5 C13 Na1 Ni2 105.3(2) . . . 2_556 ?
C8 C13 Na1 Ni2 -144.0(14) . . . 2_556 ?
Na1 C13 Na1 Ni2 51.33(10) 2_556 . . 2_556 ?
O6 C13 Na1 Na2 121.5(2) . . . . ?
O5 C13 Na1 Na2 -70.7(2) . . . . ?
C8 C13 Na1 Na2 39.9(15) . . . . ?
Na1 C13 Na1 Na2 -124.69(9) 2_556 . . . ?
O6 C13 Na1 Na1 -113.8(3) . . . 2_556 ?
O5 C13 Na1 Na1 54.0(2) . . . 2_556 ?
C8 C13 Na1 Na1 164.6(15) . . . 2_556 ?
OW6 Na1 Na2 OW4 -91.69(14) . . . . ?
O6 Na1 Na2 OW4 66.81(14) . . . . ?
OW1 Na1 Na2 OW4 -165.52(12) 2_556 . . . ?
OW5 Na1 Na2 OW4 91.03(13) . . . . ?
O5 Na1 Na2 OW4 -82.87(15) 2_556 . . . ?
O5 Na1 Na2 OW4 12.19(11) . . . . ?
C13 Na1 Na2 OW4 38.98(14) . . . . ?
C13 Na1 Na2 OW4 -75.21(13) 2_556 . . . ?
Ni2 Na1 Na2 OW4 -135.87(11) 2_556 . . . ?
Na1 Na1 Na2 OW4 -21.86(12) 2_556 . . . ?
OW6 Na1 Na2 OW5 177.28(17) . . . . ?
O6 Na1 Na2 OW5 -24.21(15) . . . . ?
OW1 Na1 Na2 OW5 103.45(14) 2_556 . . . ?
O5 Na1 Na2 OW5 -173.90(18) 2_556 . . . ?
O5 Na1 Na2 OW5 -78.84(13) . . . . ?
C13 Na1 Na2 OW5 -52.05(15) . . . . ?
C13 Na1 Na2 OW5 -166.24(15) 2_556 . . . ?
Ni2 Na1 Na2 OW5 133.10(13) 2_556 . . . ?
Na1 Na1 Na2 OW5 -112.89(14) 2_556 . . . ?
OW6 Na1 Na2 O10 74.37(14) . . . . ?
O6 Na1 Na2 O10 -127.12(13) . . . . ?
OW1 Na1 Na2 O10 0.55(12) 2_556 . . . ?
OW5 Na1 Na2 O10 -102.91(14) . . . . ?
O5 Na1 Na2 O10 83.19(15) 2_556 . . . ?
O5 Na1 Na2 O10 178.25(11) . . . . ?
C13 Na1 Na2 O10 -154.95(13) . . . . ?
C13 Na1 Na2 O10 90.85(12) 2_556 . . . ?
Ni2 Na1 Na2 O10 30.19(11) 2_556 . . . ?
Na1 Na1 Na2 O10 144.21(11) 2_556 . . . ?
OW6 Na1 Na2 O4 -172.4(2) . . . 2_666 ?
O6 Na1 Na2 O4 -13.8(2) . . . 2_666 ?
OW1 Na1 Na2 O4 113.8(2) 2_556 . . 2_666 ?
OW5 Na1 Na2 O4 10.4(2) . . . 2_666 ?
O5 Na1 Na2 O4 -163.5(2) 2_556 . . 2_666 ?
O5 Na1 Na2 O4 -68.5(2) . . . 2_666 ?
C13 Na1 Na2 O4 -41.7(2) . . . 2_666 ?
C13 Na1 Na2 O4 -155.9(2) 2_556 . . 2_666 ?
Ni2 Na1 Na2 O4 143.47(18) 2_556 . . 2_666 ?
Na1 Na1 Na2 O4 -102.5(2) 2_556 . . 2_666 ?
O6 Na1 Na2 OW6 158.50(17) . . . . ?
OW1 Na1 Na2 OW6 -73.83(14) 2_556 . . . ?
OW5 Na1 Na2 OW6 -177.28(17) . . . . ?
O5 Na1 Na2 OW6 8.82(16) 2_556 . . . ?
O5 Na1 Na2 OW6 103.88(14) . . . . ?
C13 Na1 Na2 OW6 130.67(16) . . . . ?
C13 Na1 Na2 OW6 16.48(14) 2_556 . . . ?
Ni2 Na1 Na2 OW6 -44.18(12) 2_556 . . . ?
Na1 Na1 Na2 OW6 69.83(14) 2_556 . . . ?
OW6 Na1 Na2 O9 19.40(14) . . . 1_556 ?
O6 Na1 Na2 O9 177.90(14) . . . 1_556 ?
OW1 Na1 Na2 O9 -54.43(14) 2_556 . . 1_556 ?
OW5 Na1 Na2 O9 -157.88(16) . . . 1_556 ?
O5 Na1 Na2 O9 28.22(18) 2_556 . . 1_556 ?
O5 Na1 Na2 O9 123.28(12) . . . 1_556 ?
C13 Na1 Na2 O9 150.07(14) . . . 1_556 ?
C13 Na1 Na2 O9 35.87(14) 2_556 . . 1_556 ?
Ni2 Na1 Na2 O9 -24.78(14) 2_556 . . 1_556 ?
Na1 Na1 Na2 O9 89.23(13) 2_556 . . 1_556 ?
OW6 Na1 Na2 C20 48.80(15) . . . 1_556 ?
O6 Na1 Na2 C20 -152.70(15) . . . 1_556 ?
OW1 Na1 Na2 C20 -25.03(15) 2_556 . . 1_556 ?
OW5 Na1 Na2 C20 -128.49(16) . . . 1_556 ?
O5 Na1 Na2 C20 57.62(17) 2_556 . . 1_556 ?
O5 Na1 Na2 C20 152.68(13) . . . 1_556 ?
C13 Na1 Na2 C20 179.47(15) . . . 1_556 ?
C13 Na1 Na2 C20 65.27(15) 2_556 . . 1_556 ?
Ni2 Na1 Na2 C20 4.62(14) 2_556 . . 1_556 ?
Na1 Na1 Na2 C20 118.63(13) 2_556 . . 1_556 ?
OW6 Na1 Na2 C7 -129.4(2) . . . 2_666 ?
O6 Na1 Na2 C7 29.1(2) . . . 2_666 ?
OW1 Na1 Na2 C7 156.81(18) 2_556 . . 2_666 ?
OW5 Na1 Na2 C7 53.36(19) . . . 2_666 ?
O5 Na1 Na2 C7 -120.5(2) 2_556 . . 2_666 ?
O5 Na1 Na2 C7 -25.5(2) . . . 2_666 ?
C13 Na1 Na2 C7 1.3(2) . . . 2_666 ?
C13 Na1 Na2 C7 -112.88(19) 2_556 . . 2_666 ?
Ni2 Na1 Na2 C7 -173.54(16) 2_556 . . 2_666 ?
Na1 Na1 Na2 C7 -59.5(2) 2_556 . . 2_666 ?
OW6 Na1 Na2 Na3 40.7(3) . . . 2_666 ?
O6 Na1 Na2 Na3 -160.8(2) . . . 2_666 ?
OW1 Na1 Na2 Na3 -33.2(3) 2_556 . . 2_666 ?
OW5 Na1 Na2 Na3 -136.6(3) . . . 2_666 ?
O5 Na1 Na2 Na3 49.5(3) 2_556 . . 2_666 ?
O5 Na1 Na2 Na3 144.5(3) . . . 2_666 ?
C13 Na1 Na2 Na3 171.3(3) . . . 2_666 ?
C13 Na1 Na2 Na3 57.1(3) 2_556 . . 2_666 ?
Ni2 Na1 Na2 Na3 -3.5(3) 2_556 . . 2_666 ?
Na1 Na1 Na2 Na3 110.5(3) 2_556 . . 2_666 ?
O4 C7 Na3 OW2 -34.0(3) . . . . ?
O3 C7 Na3 OW2 157.2(2) . . . . ?
C1 C7 Na3 OW2 57.7(18) . . . . ?
Na2 C7 Na3 OW2 -79.86(18) 2_666 . . . ?
O3 C7 Na3 O4 -168.8(4) . . . . ?
C1 C7 Na3 O4 91.7(18) . . . . ?
Na2 C7 Na3 O4 -45.8(2) 2_666 . . . ?
O4 C7 Na3 OW3 130.8(2) . . . . ?
O3 C7 Na3 OW3 -38.1(3) . . . . ?
C1 C7 Na3 OW3 -137.5(17) . . . . ?
Na2 C7 Na3 OW3 84.93(18) 2_666 . . . ?
O4 C7 Na3 OW2 -109.1(2) . . . 2_565 ?
O3 C7 Na3 OW2 82.1(2) . . . 2_565 ?
C1 C7 Na3 OW2 -17.4(18) . . . 2_565 ?
Na2 C7 Na3 OW2 -154.94(11) 2_666 . . 2_565 ?
O4 C7 Na3 O3 168.8(4) . . . . ?
C1 C7 Na3 O3 -99.5(18) . . . . ?
Na2 C7 Na3 O3 123.0(3) 2_666 . . . ?
O4 C7 Na3 O9 67.5(2) . . . 2_665 ?
O3 C7 Na3 O9 -101.4(2) . . . 2_665 ?
C1 C7 Na3 O9 159.1(17) . . . 2_665 ?
Na2 C7 Na3 O9 21.61(10) 2_666 . . 2_665 ?
O4 C7 Na3 C20 44.6(3) . . . 2_665 ?
O3 C7 Na3 C20 -124.2(2) . . . 2_665 ?
C1 C7 Na3 C20 136.3(17) . . . 2_665 ?
Na2 C7 Na3 C20 -1.24(12) 2_666 . . 2_665 ?
O4 C7 Na3 Ni1 95.2(2) . . . . ?
O3 C7 Na3 Ni1 -73.6(2) . . . . ?
C1 C7 Na3 Ni1 -173.1(17) . . . . ?
Na2 C7 Na3 Ni1 49.39(10) 2_666 . . . ?
O4 C7 Na3 Na3 -79.3(2) . . . 2_565 ?
O3 C7 Na3 Na3 111.9(2) . . . 2_565 ?
C1 C7 Na3 Na3 12.4(18) . . . 2_565 ?
Na2 C7 Na3 Na3 -125.14(10) 2_666 . . 2_565 ?
O4 C7 Na3 Na2 45.8(2) . . . 2_666 ?
O3 C7 Na3 Na2 -123.0(3) . . . 2_666 ?
C1 C7 Na3 Na2 137.5(18) . . . 2_666 ?
C19 N3 Ni1 O9 -179.8(4) . . . . ?
C15 N3 Ni1 O9 -0.8(3) . . . . ?
C19 N3 Ni1 O9 0.2(4) . . . 2_665 ?
C15 N3 Ni1 O9 179.2(3) . . . 2_665 ?
C19 N3 Ni1 N3 9E1(10) . . . 2_665 ?
C15 N3 Ni1 N3 -9E1(10) . . . 2_665 ?
C19 N3 Ni1 OW3 -86.3(4) . . . . ?
C15 N3 Ni1 OW3 92.8(3) . . . . ?
C19 N3 Ni1 OW3 93.7(4) . . . 2_665 ?
C15 N3 Ni1 OW3 -87.2(3) . . . 2_665 ?
C19 N3 Ni1 Na3 -44.3(4) . . . . ?
C15 N3 Ni1 Na3 134.7(3) . . . . ?
C19 N3 Ni1 Na3 135.7(4) . . . 2_665 ?
C15 N3 Ni1 Na3 -45.3(3) . . . 2_665 ?
OW2 Na3 Ni1 O9 -90.53(14) . . . . ?
O4 Na3 Ni1 O9 152.91(12) . . . . ?
OW3 Na3 Ni1 O9 -11.01(16) . . . . ?
OW2 Na3 Ni1 O9 1.9(2) 2_565 . . . ?
O3 Na3 Ni1 O9 97.20(14) . . . . ?
O9 Na3 Ni1 O9 180 2_665 . . . ?
C7 Na3 Ni1 O9 124.11(14) . . . . ?
C20 Na3 Ni1 O9 -150.99(14) 2_665 . . . ?
Na3 Na3 Ni1 O9 -62.96(15) 2_565 . . . ?
Na2 Na3 Ni1 O9 163.62(11) 2_666 . . . ?
OW2 Na3 Ni1 O9 89.47(14) . . . 2_665 ?
O4 Na3 Ni1 O9 -27.09(12) . . . 2_665 ?
OW3 Na3 Ni1 O9 168.99(16) . . . 2_665 ?
OW2 Na3 Ni1 O9 -178.1(2) 2_565 . . 2_665 ?
O3 Na3 Ni1 O9 -82.80(14) . . . 2_665 ?
C7 Na3 Ni1 O9 -55.89(14) . . . 2_665 ?
C20 Na3 Ni1 O9 29.01(14) 2_665 . . 2_665 ?
Na3 Na3 Ni1 O9 117.04(15) 2_565 . . 2_665 ?
Na2 Na3 Ni1 O9 -16.38(11) 2_666 . . 2_665 ?
OW2 Na3 Ni1 N3 11.73(13) . . . 2_665 ?
O4 Na3 Ni1 N3 -104.83(13) . . . 2_665 ?
OW3 Na3 Ni1 N3 91.24(15) . . . 2_665 ?
OW2 Na3 Ni1 N3 104.2(2) 2_565 . . 2_665 ?
O3 Na3 Ni1 N3 -160.54(12) . . . 2_665 ?
O9 Na3 Ni1 N3 -77.74(15) 2_665 . . 2_665 ?
C7 Na3 Ni1 N3 -133.63(15) . . . 2_665 ?
C20 Na3 Ni1 N3 -48.73(14) 2_665 . . 2_665 ?
Na3 Na3 Ni1 N3 39.29(15) 2_565 . . 2_665 ?
Na2 Na3 Ni1 N3 -94.12(11) 2_666 . . 2_665 ?
OW2 Na3 Ni1 N3 -168.27(13) . . . . ?
O4 Na3 Ni1 N3 75.17(13) . . . . ?
OW3 Na3 Ni1 N3 -88.76(15) . . . . ?
OW2 Na3 Ni1 N3 -75.8(2) 2_565 . . . ?
O3 Na3 Ni1 N3 19.46(12) . . . . ?
O9 Na3 Ni1 N3 102.26(15) 2_665 . . . ?
C7 Na3 Ni1 N3 46.37(15) . . . . ?
C20 Na3 Ni1 N3 131.27(14) 2_665 . . . ?
Na3 Na3 Ni1 N3 -140.71(15) 2_565 . . . ?
Na2 Na3 Ni1 N3 85.88(11) 2_666 . . . ?
OW2 Na3 Ni1 OW3 -79.52(14) . . . . ?
O4 Na3 Ni1 OW3 163.92(15) . . . . ?
OW2 Na3 Ni1 OW3 12.9(2) 2_565 . . . ?
O3 Na3 Ni1 OW3 108.21(14) . . . . ?
O9 Na3 Ni1 OW3 -168.99(16) 2_665 . . . ?
C7 Na3 Ni1 OW3 135.13(16) . . . . ?
C20 Na3 Ni1 OW3 -139.98(15) 2_665 . . . ?
Na3 Na3 Ni1 OW3 -51.95(14) 2_565 . . . ?
Na2 Na3 Ni1 OW3 174.63(12) 2_666 . . . ?
OW2 Na3 Ni1 OW3 100.48(14) . . . 2_665 ?
O4 Na3 Ni1 OW3 -16.08(15) . . . 2_665 ?
OW3 Na3 Ni1 OW3 180 . . . 2_665 ?
OW2 Na3 Ni1 OW3 -167.1(2) 2_565 . . 2_665 ?
O3 Na3 Ni1 OW3 -71.79(14) . . . 2_665 ?
O9 Na3 Ni1 OW3 11.01(16) 2_665 . . 2_665 ?
C7 Na3 Ni1 OW3 -44.87(16) . . . 2_665 ?
C20 Na3 Ni1 OW3 40.02(15) 2_665 . . 2_665 ?
Na3 Na3 Ni1 OW3 128.05(14) 2_565 . . 2_665 ?
Na2 Na3 Ni1 OW3 -5.37(12) 2_666 . . 2_665 ?
OW2 Na3 Ni1 Na3 -1E1(10) . . . 2_665 ?
O4 Na3 Ni1 Na3 -13E1(10) . . . 2_665 ?
OW3 Na3 Ni1 Na3 7E1(10) . . . 2_665 ?
OW2 Na3 Ni1 Na3 8E1(10) 2_565 . . 2_665 ?
O3 Na3 Ni1 Na3 18E1(10) . . . 2_665 ?
O9 Na3 Ni1 Na3 -10E1(10) 2_665 . . 2_665 ?
C7 Na3 Ni1 Na3 -15E1(10) . . . 2_665 ?
C20 Na3 Ni1 Na3 -7E1(10) 2_665 . . 2_665 ?
Na3 Na3 Ni1 Na3 2E1(10) 2_565 . . 2_665 ?
Na2 Na3 Ni1 Na3 -12E1(10) 2_666 . . 2_665 ?
C1 N1 Ni2 O3 -1.7(3) . . . . ?
C5 N1 Ni2 O3 -179.8(4) . . . . ?
C1 N1 Ni2 O5 177.9(3) . . . . ?
C5 N1 Ni2 O5 -0.3(4) . . . . ?
C1 N1 Ni2 N2 74(5) . . . . ?
C5 N1 Ni2 N2 -105(4) . . . . ?
C1 N1 Ni2 OW1 -92.9(3) . . . . ?
C5 N1 Ni2 OW1 88.9(4) . . . . ?
C1 N1 Ni2 O11 87.6(3) . . . . ?
C5 N1 Ni2 O11 -90.5(4) . . . . ?
C1 N1 Ni2 Na1 -136.5(3) . . . 2_556 ?
C5 N1 Ni2 Na1 45.3(3) . . . 2_556 ?
C12 N2 Ni2 O3 -1.2(4) . . . . ?
C8 N2 Ni2 O3 172.6(3) . . . . ?
C12 N2 Ni2 O5 179.2(4) . . . . ?
C8 N2 Ni2 O5 -7.0(3) . . . . ?
C12 N2 Ni2 N1 -76(5) . . . . ?
C8 N2 Ni2 N1 98(5) . . . . ?
C12 N2 Ni2 OW1 90.3(4) . . . . ?
C8 N2 Ni2 OW1 -96.0(3) . . . . ?
C12 N2 Ni2 O11 -90.2(4) . . . . ?
C8 N2 Ni2 O11 83.5(3) . . . . ?
C12 N2 Ni2 Na1 133.9(4) . . . 2_556 ?
C8 N2 Ni2 Na1 -52.4(3) . . . 2_556 ?
O4 C7 O3 Ni2 177.8(3) . . . . ?
C1 C7 O3 Ni2 -1.2(4) . . . . ?
Na3 C7 O3 Ni2 -170.4(2) . . . . ?
Na2 C7 O3 Ni2 124.54(18) 2_666 . . . ?
O4 C7 O3 Na3 -11.7(4) . . . . ?
C1 C7 O3 Na3 169.2(3) . . . . ?
Na2 C7 O3 Na3 -65.0(2) 2_666 . . . ?
O5 Ni2 O3 C7 -151(8) . . . . ?
N1 Ni2 O3 C7 1.6(3) . . . . ?
N2 Ni2 O3 C7 -176.6(3) . . . . ?
OW1 Ni2 O3 C7 91.0(3) . . . . ?
O11 Ni2 O3 C7 -85.9(3) . . . . ?
Na1 Ni2 O3 C7 85.4(3) 2_556 . . . ?
O5 Ni2 O3 Na3 53(8) . . . . ?
N1 Ni2 O3 Na3 -154.3(4) . . . . ?
N2 Ni2 O3 Na3 27.4(4) . . . . ?
OW1 Ni2 O3 Na3 -65.0(4) . . . . ?
O11 Ni2 O3 Na3 118.2(4) . . . . ?
Na1 Ni2 O3 Na3 -70.5(4) 2_556 . . . ?
OW2 Na3 O3 C7 -45.9(4) . . . . ?
O4 Na3 O3 C7 6.2(2) . . . . ?
OW3 Na3 O3 C7 151.5(2) . . . . ?
OW2 Na3 O3 C7 -94.9(2) 2_565 . . . ?
O9 Na3 O3 C7 80.1(2) 2_665 . . . ?
C20 Na3 O3 C7 63.2(3) 2_665 . . . ?
Ni1 Na3 O3 C7 114.3(2) . . . . ?
Na3 Na3 O3 C7 -82.0(2) 2_565 . . . ?
Na2 Na3 O3 C7 45.6(2) 2_666 . . . ?
OW2 Na3 O3 Ni2 112.3(4) . . . . ?
O4 Na3 O3 Ni2 164.4(4) . . . . ?
OW3 Na3 O3 Ni2 -50.3(4) . . . . ?
OW2 Na3 O3 Ni2 63.3(4) 2_565 . . . ?
O9 Na3 O3 Ni2 -121.7(4) 2_665 . . . ?
C7 Na3 O3 Ni2 158.2(5) . . . . ?
C20 Na3 O3 Ni2 -138.6(3) 2_665 . . . ?
Ni1 Na3 O3 Ni2 -87.5(4) . . . . ?
Na3 Na3 O3 Ni2 76.2(4) 2_565 . . . ?
Na2 Na3 O3 Ni2 -156.2(4) 2_666 . . . ?
O3 C7 O4 Na3 12.2(4) . . . . ?
C1 C7 O4 Na3 -168.8(3) . . . . ?
Na2 C7 O4 Na3 104.95(18) 2_666 . . . ?
O3 C7 O4 Na2 -92.7(4) . . . 2_666 ?
C1 C7 O4 Na2 86.3(4) . . . 2_666 ?
Na3 C7 O4 Na2 -104.95(18) . . . 2_666 ?
OW2 Na3 O4 C7 154.4(2) . . . . ?
OW3 Na3 O4 C7 -78.4(3) . . . . ?
OW2 Na3 O4 C7 70.8(3) 2_565 . . . ?
O3 Na3 O4 C7 -6.3(2) . . . . ?
O9 Na3 O4 C7 -110.6(2) 2_665 . . . ?
C20 Na3 O4 C7 -135.5(3) 2_665 . . . ?
Ni1 Na3 O4 C7 -95.5(2) . . . . ?
Na3 Na3 O4 C7 110.1(2) 2_565 . . . ?
Na2 Na3 O4 C7 -112.2(3) 2_666 . . . ?
OW2 Na3 O4 Na2 -93.39(14) . . . 2_666 ?
OW3 Na3 O4 Na2 33.8(2) . . . 2_666 ?
OW2 Na3 O4 Na2 -177.01(11) 2_565 . . 2_666 ?
O3 Na3 O4 Na2 105.82(14) . . . 2_666 ?
O9 Na3 O4 Na2 1.57(11) 2_665 . . 2_666 ?
C7 Na3 O4 Na2 112.2(3) . . . 2_666 ?
C20 Na3 O4 Na2 -23.36(12) 2_665 . . 2_666 ?
Ni1 Na3 O4 Na2 16.63(12) . . . 2_666 ?
Na3 Na3 O4 Na2 -137.71(10) 2_565 . . 2_666 ?
O6 C13 O5 Ni2 172.0(3) . . . . ?
C8 C13 O5 Ni2 -8.6(5) . . . . ?
Na1 C13 O5 Ni2 159.2(2) . . . . ?
Na1 C13 O5 Ni2 -105.0(2) 2_556 . . . ?
O6 C13 O5 Na1 -83.0(5) . . . 2_556 ?
C8 C13 O5 Na1 96.4(3) . . . 2_556 ?
Na1 C13 O5 Na1 -95.74(12) . . . 2_556 ?
O6 C13 O5 Na1 12.8(4) . . . . ?
C8 C13 O5 Na1 -167.9(3) . . . . ?
Na1 C13 O5 Na1 95.74(12) 2_556 . . . ?
O3 Ni2 O5 C13 -16(8) . . . . ?
N1 Ni2 O5 C13 -169.4(3) . . . . ?
N2 Ni2 O5 C13 8.8(3) . . . . ?
OW1 Ni2 O5 C13 101.1(3) . . . . ?
O11 Ni2 O5 C13 -82.0(3) . . . . ?
Na1 Ni2 O5 C13 107.5(3) 2_556 . . . ?
O3 Ni2 O5 Na1 -124(8) . . . 2_556 ?
N1 Ni2 O5 Na1 83.11(13) . . . 2_556 ?
N2 Ni2 O5 Na1 -98.66(13) . . . 2_556 ?
OW1 Ni2 O5 Na1 -6.31(12) . . . 2_556 ?
O11 Ni2 O5 Na1 170.53(11) . . . 2_556 ?
O3 Ni2 O5 Na1 113(8) . . . . ?
N1 Ni2 O5 Na1 -39.7(3) . . . . ?
N2 Ni2 O5 Na1 138.6(3) . . . . ?
OW1 Ni2 O5 Na1 -129.1(3) . . . . ?
O11 Ni2 O5 Na1 47.8(3) . . . . ?
Na1 Ni2 O5 Na1 -122.8(3) 2_556 . . . ?
OW6 Na1 O5 C13 163.2(2) . . . . ?
O6 Na1 O5 C13 -6.7(2) . . . . ?
OW1 Na1 O5 C13 -66.4(3) 2_556 . . . ?
OW5 Na1 O5 C13 76.7(2) . . . . ?
O5 Na1 O5 C13 -101.6(3) 2_556 . . . ?
C13 Na1 O5 C13 -126.0(2) 2_556 . . . ?
Ni2 Na1 O5 C13 -86.9(2) 2_556 . . . ?
Na2 Na1 O5 C13 118.1(2) . . . . ?
Na1 Na1 O5 C13 -101.6(3) 2_556 . . . ?
OW6 Na1 O5 Ni2 27.8(3) . . . . ?
O6 Na1 O5 Ni2 -142.1(3) . . . . ?
OW1 Na1 O5 Ni2 158.2(3) 2_556 . . . ?
OW5 Na1 O5 Ni2 -58.6(3) . . . . ?
O5 Na1 O5 Ni2 123.1(3) 2_556 . . . ?
C13 Na1 O5 Ni2 -135.4(4) . . . . ?
C13 Na1 O5 Ni2 98.6(3) 2_556 . . . ?
Ni2 Na1 O5 Ni2 137.7(3) 2_556 . . . ?
Na2 Na1 O5 Ni2 -17.3(3) . . . . ?
Na1 Na1 O5 Ni2 123.1(3) 2_556 . . . ?
OW6 Na1 O5 Na1 -95.27(13) . . . 2_556 ?
O6 Na1 O5 Na1 94.89(13) . . . 2_556 ?
OW1 Na1 O5 Na1 35.1(3) 2_556 . . 2_556 ?
OW5 Na1 O5 Na1 178.32(13) . . . 2_556 ?
O5 Na1 O5 Na1 0 2_556 . . 2_556 ?
C13 Na1 O5 Na1 101.6(3) . . . 2_556 ?
C13 Na1 O5 Na1 -24.47(10) 2_556 . . 2_556 ?
Ni2 Na1 O5 Na1 14.63(10) 2_556 . . 2_556 ?
Na2 Na1 O5 Na1 -140.34(9) . . . 2_556 ?
O5 C13 O6 Na1 -13.9(5) . . . . ?
C8 C13 O6 Na1 166.7(3) . . . . ?
Na1 C13 O6 Na1 -69.8(2) 2_556 . . . ?
OW6 Na1 O6 C13 -23.1(5) . . . . ?
OW1 Na1 O6 C13 160.7(2) 2_556 . . . ?
OW5 Na1 O6 C13 -88.7(3) . . . . ?
O5 Na1 O6 C13 88.6(2) 2_556 . . . ?
O5 Na1 O6 C13 7.0(2) . . . . ?
C13 Na1 O6 C13 72.1(3) 2_556 . . . ?
Ni2 Na1 O6 C13 123.6(2) 2_556 . . . ?
Na2 Na1 O6 C13 -72.7(3) . . . . ?
Na1 Na1 O6 C13 52.6(2) 2_556 . . . ?
O10 C20 O9 Ni1 171.2(3) 1_554 . . . ?
C15 C20 O9 Ni1 -9.8(5) . . . . ?
Na2 C20 O9 Ni1 159.1(2) 1_554 . . . ?
Na3 C20 O9 Ni1 -106.0(2) 2_665 . . . ?
O10 C20 O9 Na2 12.1(4) 1_554 . . 1_554 ?
C15 C20 O9 Na2 -168.9(3) . . . 1_554 ?
Na3 C20 O9 Na2 94.90(12) 2_665 . . 1_554 ?
O10 C20 O9 Na3 -82.8(5) 1_554 . . 2_665 ?
C15 C20 O9 Na3 96.2(3) . . . 2_665 ?
Na2 C20 O9 Na3 -94.90(12) 1_554 . . 2_665 ?
O9 Ni1 O9 C20 14E1(10) 2_665 . . . ?
N3 Ni1 O9 C20 -173.9(3) 2_665 . . . ?
N3 Ni1 O9 C20 6.1(3) . . . . ?
OW3 Ni1 O9 C20 -82.2(3) . . . . ?
OW3 Ni1 O9 C20 97.8(3) 2_665 . . . ?
Na3 Ni1 O9 C20 -74.9(3) . . . . ?
Na3 Ni1 O9 C20 105.1(3) 2_665 . . . ?
O9 Ni1 O9 Na2 -9E1(10) 2_665 . . 1_554 ?
N3 Ni1 O9 Na2 -41.7(3) 2_665 . . 1_554 ?
N3 Ni1 O9 Na2 138.3(3) . . . 1_554 ?
OW3 Ni1 O9 Na2 50.0(3) . . . 1_554 ?
OW3 Ni1 O9 Na2 -130.0(3) 2_665 . . 1_554 ?
Na3 Ni1 O9 Na2 57.3(3) . . . 1_554 ?
Na3 Ni1 O9 Na2 -122.7(3) 2_665 . . 1_554 ?
O9 Ni1 O9 Na3 3E1(10) 2_665 . . 2_665 ?
N3 Ni1 O9 Na3 81.02(13) 2_665 . . 2_665 ?
N3 Ni1 O9 Na3 -98.98(13) . . . 2_665 ?
OW3 Ni1 O9 Na3 172.66(10) . . . 2_665 ?
OW3 Ni1 O9 Na3 -7.34(10) 2_665 . . 2_665 ?
Na3 Ni1 O9 Na3 180 . . . 2_665 ?
OW4 Na2 O10 C20 9.3(6) . . . 1_556 ?
OW5 Na2 O10 C20 -162.9(3) . . . 1_556 ?
O4 Na2 O10 C20 87.0(3) 2_666 . . 1_556 ?
OW6 Na2 O10 C20 -78.7(3) . . . 1_556 ?
O9 Na2 O10 C20 6.6(2) 1_556 . . 1_556 ?
C7 Na2 O10 C20 75.6(3) 2_666 . . 1_556 ?
Na1 Na2 O10 C20 -117.7(3) . . . 1_556 ?
Na3 Na2 O10 C20 54.5(2) 2_666 . . 1_556 ?
O12 C21 O11 Ni2 -92.6(5) . . . . ?
C18 C21 O11 Ni2 85.5(4) . . . . ?
O3 Ni2 O11 C21 -111.6(3) . . . . ?
O5 Ni2 O11 C21 67.5(3) . . . . ?
N1 Ni2 O11 C21 166.6(3) . . . . ?
N2 Ni2 O11 C21 -13.8(3) . . . . ?
OW1 Ni2 O11 C21 156.5(19) . . . . ?
Na1 Ni2 O11 C21 77.3(3) 2_556 . . . ?
O3 Ni2 OW1 Na1 -174.30(12) . . . 2_556 ?
O5 Ni2 OW1 Na1 6.59(12) . . . 2_556 ?
N1 Ni2 OW1 Na1 -92.55(13) . . . 2_556 ?
N2 Ni2 OW1 Na1 87.87(13) . . . 2_556 ?
O11 Ni2 OW1 Na1 -82(2) . . . 2_556 ?
O4 Na3 OW2 Na3 -91.82(13) . . . 2_565 ?
OW3 Na3 OW2 Na3 114.72(13) . . . 2_565 ?
OW2 Na3 OW2 Na3 0 2_565 . . 2_565 ?
O3 Na3 OW2 Na3 -49.0(3) . . . 2_565 ?
O9 Na3 OW2 Na3 -174.65(12) 2_665 . . 2_565 ?
C7 Na3 OW2 Na3 -76.25(19) . . . 2_565 ?
C20 Na3 OW2 Na3 -165.75(14) 2_665 . . 2_565 ?
Ni1 Na3 OW2 Na3 150.72(10) . . . 2_565 ?
Na2 Na3 OW2 Na3 -132.75(10) 2_666 . . 2_565 ?
O9 Ni1 OW3 Na3 172.20(11) . . . . ?
O9 Ni1 OW3 Na3 -7.80(11) 2_665 . . . ?
N3 Ni1 OW3 Na3 -89.33(13) 2_665 . . . ?
N3 Ni1 OW3 Na3 90.67(13) . . . . ?
OW3 Ni1 OW3 Na3 17E1(10) 2_665 . . . ?
Na3 Ni1 OW3 Na3 180 2_665 . . . ?
OW2 Na3 OW3 Ni1 104.26(13) . . . . ?
O4 Na3 OW3 Ni1 -27.4(2) . . . . ?
OW2 Na3 OW3 Ni1 -173.14(11) 2_565 . . . ?
O3 Na3 OW3 Ni1 -82.47(14) . . . . ?
O9 Na3 OW3 Ni1 6.55(9) 2_665 . . . ?
C7 Na3 OW3 Ni1 -64.8(2) . . . . ?
C20 Na3 OW3 Ni1 29.90(11) 2_665 . . . ?
Na3 Na3 OW3 Ni1 144.08(10) 2_565 . . . ?
Na2 Na3 OW3 Ni1 -5.53(12) 2_666 . . . ?
OW4 Na2 OW5 Na1 -87.25(12) . . . . ?
O10 Na2 OW5 Na1 90.42(12) . . . . ?
O4 Na2 OW5 Na1 -175.01(10) 2_666 . . . ?
OW6 Na2 OW5 Na1 1.79(11) . . . . ?
O9 Na2 OW5 Na1 64.6(4) 1_556 . . . ?
C20 Na2 OW5 Na1 80.03(19) 1_556 . . . ?
C7 Na2 OW5 Na1 -151.49(11) 2_666 . . . ?
Na3 Na2 OW5 Na1 164.61(10) 2_666 . . . ?
OW6 Na1 OW5 Na2 -1.88(12) . . . . ?
O6 Na1 OW5 Na2 160.46(11) . . . . ?
OW1 Na1 OW5 Na2 -91.27(13) 2_556 . . . ?
O5 Na1 OW5 Na2 127.0(15) 2_556 . . . ?
O5 Na1 OW5 Na2 106.92(11) . . . . ?
C13 Na1 OW5 Na2 133.94(13) . . . . ?
C13 Na1 OW5 Na2 32.2(3) 2_556 . . . ?
Ni2 Na1 OW5 Na2 -101.22(18) 2_556 . . . ?
Na1 Na1 OW5 Na2 108.44(14) 2_556 . . . ?
O6 Na1 OW6 Na2 -63.8(4) . . . . ?
OW1 Na1 OW6 Na2 112.62(12) 2_556 . . . ?
OW5 Na1 OW6 Na2 1.83(12) . . . . ?
O5 Na1 OW6 Na2 -174.36(10) 2_556 . . . ?
O5 Na1 OW6 Na2 -89.15(12) . . . . ?
C13 Na1 OW6 Na2 -78.1(2) . . . . ?
C13 Na1 OW6 Na2 -164.81(13) 2_556 . . . ?
Ni2 Na1 OW6 Na2 149.57(8) 2_556 . . . ?
Na1 Na1 OW6 Na2 -132.48(9) 2_556 . . . ?
OW4 Na2 OW6 Na1 86.82(12) . . . . ?
OW5 Na2 OW6 Na1 -1.88(12) . . . . ?
O10 Na2 OW6 Na1 -110.72(12) . . . . ?
O4 Na2 OW6 Na1 165.9(4) 2_666 . . . ?
O9 Na2 OW6 Na1 -164.30(11) 1_556 . . . ?
C20 Na2 OW6 Na1 -136.62(13) 1_556 . . . ?
C7 Na2 OW6 Na1 123.5(2) 2_666 . . . ?
Na3 Na2 OW6 Na1 -169.28(7) 2_666 . . . ?