#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:51:55 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180452 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/21/7212142.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_7212142
loop_
_publ_author_name
'Calderon-Casado, Ainhoa'
'Barandika, Gotzone'
'Bazan, Begoña'
'Urtiaga, Miren-Karmele'
'Arriortua, María-Isabel'
_publ_section_title
;
 Unprecedented coordination modes for PDC (pyridine-2,5-dicarboxylate) in
 polymorphic 3D heterobimetallic compounds α- and β-[MNa2(PDC)2(H2O)4],
 with M = Ni, Co
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1784
_journal_paper_doi               10.1039/b920624h
_journal_volume                  12
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C42 H42 N6 Na6 Ni3 O36'
_chemical_formula_sum            'C42 H42 N6 Na6 Ni3 O36'
_chemical_formula_weight         1520.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2009-04-21T12:20:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.574(5)
_cell_angle_beta                 101.757(5)
_cell_angle_gamma                113.449(6)
_cell_formula_units_Z            1
_cell_length_a                   9.9953(7)
_cell_length_b                   10.6963(7)
_cell_length_c                   13.3207(7)
_cell_measurement_reflns_used    2263
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.0667
_cell_measurement_theta_min      2.6723
_cell_measurement_wavelength     0.71073
_cell_volume                     1272.53(16)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia,1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3504
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'Goniometer KM4/Xcalibur, detector: Sapphire2 (large Bewindow)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.1163
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7514
_diffrn_reflns_theta_full        24.41
_diffrn_reflns_theta_max         24.41
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    1.273
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   analytical
_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)
;
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.1796
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.0362
_refine_diff_density_max         1.631
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.833
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4159
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.833
_refine_ls_R_factor_all          0.07
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0161P)²+0.0000P] whereP=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.066
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                2537
_reflns_number_total             4159
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b920624h.txt
_cod_data_source_block           ni1.5na3(2,5-PDC)2(H2O)4
_cod_original_cell_volume        1272.53(14)
_cod_database_code               7212142
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
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_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_
_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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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_4
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 .
