#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:57:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180241 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/27/7112789.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_7112789
loop_
_publ_author_name
'Kayser, Laure'
'Pattacini, Roberto'
'Rogez, Guillaume'
'Braunstein, Pierre'
_publ_section_title
;
 Nuclearity of nickel and mixed sodium-nickel complexes: dependence on the
 spacer in chelating pyridine-alcoholate ligands.
;
_journal_issue                   35
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6461
_journal_page_last               6463
_journal_paper_doi               10.1039/c0cc01425g
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C120 H122 N20 Na10 Ni6 O22'
_chemical_formula_sum            'C120 H122 N20 Na10 Ni6 O22'
_chemical_formula_weight         2778.54
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.239(3)
_cell_angle_beta                 91.523(3)
_cell_angle_gamma                97.769(3)
_cell_formula_units_Z            2
_cell_length_a                   16.6401(9)
_cell_length_b                   18.7399(9)
_cell_length_c                   28.9389(13)
_cell_measurement_reflns_used    100165
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.103
_cell_measurement_theta_min      0.998
_cell_volume                     8839.3(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_sigmaI/netI    0.1516
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            79012
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.23
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1609
_refine_ls_number_reflns         32717
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0550P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1473
_reflns_number_gt                14378
_reflns_number_total             32717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc01425g.txt
_cod_data_source_block           Compound2
_cod_database_code               7112789
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
Ni1 Ni 1.14384(3) 0.45835(3) 0.356568(19) 0.04252(16) Uani 1 1 d .
Ni2 Ni 0.74970(3) 0.49944(3) 0.433155(19) 0.04479(17) Uani 1 1 d .
Ni3 Ni 0.90019(4) 0.19796(3) 0.42909(2) 0.05296(19) Uani 1 1 d .
Ni4 Ni 0.14068(4) 0.30233(3) 0.04328(2) 0.04735(17) Uani 1 1 d .
Ni5 Ni -0.01270(3) 0.05619(3) 0.164057(18) 0.04188(16) Uani 1 1 d .
Ni6 Ni 0.27724(3) -0.00155(3) -0.003429(19) 0.04412(17) Uani 1 1 d .
Na1 Na 1.02726(10) 0.33489(8) 0.40215(5) 0.0438(4) Uani 1 1 d .
Na2 Na 0.97688(10) 0.48671(8) 0.40479(6) 0.0462(5) Uani 1 1 d .
Na3 Na 1.13877(10) 0.46379(9) 0.46907(5) 0.0453(5) Uani 1 1 d .
Na4 Na 0.85697(10) 0.36654(8) 0.44227(6) 0.0483(5) Uani 1 1 d .
Na5 Na 0.99223(11) 0.31734(9) 0.51039(6) 0.0521(5) Uani 1 1 d .
Na6 Na 0.05074(10) 0.17157(8) 0.09585(5) 0.0442(4) Uani 1 1 d .
Na7 Na 0.09111(10) 0.01400(8) 0.07583(5) 0.0424(4) Uani 1 1 d .
Na8 Na -0.10204(10) 0.04411(8) 0.06251(5) 0.0443(4) Uani 1 1 d .
Na9 Na 0.16735(10) 0.13063(9) 0.01542(6) 0.0468(5) Uani 1 1 d .
Na10 Na -0.00382(10) 0.18570(9) -0.00949(6) 0.0460(5) Uani 1 1 d .
O1 O 1.16086(17) 0.38106(15) 0.39838(9) 0.0455(8) Uani 1 1 d .
O2 O 1.02570(16) 0.41585(14) 0.34410(9) 0.0429(8) Uani 1 1 d .
O3 O 1.11567(17) 0.52913(15) 0.41135(9) 0.0445(8) Uani 1 1 d .
O4 O 0.99368(17) 0.41613(14) 0.46546(9) 0.0422(8) Uani 1 1 d D
O5 O 0.77448(17) 0.44477(15) 0.48588(10) 0.0457(8) Uani 1 1 d .
O6 O 0.83091(16) 0.58835(14) 0.46262(10) 0.0442(8) Uani 1 1 d .
O7 O 0.83186(17) 0.45286(15) 0.39294(10) 0.0486(8) Uani 1 1 d .
O8 O 0.90012(19) 0.27160(15) 0.38416(10) 0.0489(8) Uani 1 1 d .
O9 O 1.01892(17) 0.23906(15) 0.44926(10) 0.0487(8) Uani 1 1 d .
O10 O 0.85899(19) 0.26656(15) 0.48167(10) 0.0542(9) Uani 1 1 d .
O11 O 1.04792(18) 0.39332(15) 0.58289(11) 0.0547(9) Uani 1 1 d .
O12 O 0.17564(19) 0.23020(15) 0.08251(10) 0.0514(8) Uani 1 1 d .
O13 O -0.06322(17) 0.13115(15) 0.13150(9) 0.0438(8) Uani 1 1 d .
O14 O 0.10031(16) 0.09097(15) 0.14518(9) 0.0414(8) Uani 1 1 d .
O15 O -0.03308(17) -0.01976(15) 0.10650(9) 0.0431(8) Uani 1 1 d .
O16 O 0.02871(17) 0.08601(14) 0.02785(9) 0.0405(7) Uani 1 1 d D
O17 O 0.21241(17) 0.04660(15) -0.04616(10) 0.0463(8) Uani 1 1 d .
O18 O 0.19124(17) -0.09299(14) -0.01231(10) 0.0467(8) Uani 1 1 d .
O19 O 0.22622(17) 0.04786(15) 0.05308(10) 0.0466(8) Uani 1 1 d .
O20 O 0.13669(18) 0.22995(15) -0.01674(10) 0.0472(8) Uani 1 1 d .
O21 O 0.02179(17) 0.26861(15) 0.05543(9) 0.0474(8) Uani 1 1 d .
O22 O 0.11256(18) -0.10870(15) 0.05648(10) 0.0474(8) Uani 1 1 d .
N1 N 0.6707(2) 0.5687(2) 0.46848(13) 0.0490(10) Uani 1 1 d .
N2 N 0.7229(2) 0.5370(2) 0.36959(13) 0.0524(10) Uani 1 1 d .
N3 N 0.6584(2) 0.4051(2) 0.41741(15) 0.0496(10) Uani 1 1 d .
N4 N 0.8742(3) 0.1253(2) 0.47900(14) 0.0664(13) Uani 1 1 d .
N5 N 1.0323(3) 0.2475(2) 0.57473(15) 0.0679(13) Uani 1 1 d .
N6 N 0.9610(3) 0.12095(19) 0.38826(14) 0.0533(11) Uani 1 1 d .
N7 N 0.7862(3) 0.1601(2) 0.39511(17) 0.0657(13) Uani 1 1 d .
N8 N 1.1425(2) 0.55552(19) 0.32491(13) 0.0466(10) Uani 1 1 d .
N9 N 1.1509(2) 0.39524(18) 0.29075(12) 0.0431(10) Uani 1 1 d .
N10 N 1.2716(2) 0.4784(2) 0.36849(12) 0.0463(10) Uani 1 1 d .
N11 N 0.3269(2) -0.0708(2) -0.05675(12) 0.0490(10) Uani 1 1 d .
N12 N 0.3452(2) -0.03596(19) 0.04964(12) 0.0456(10) Uani 1 1 d .
N13 N 0.3597(2) 0.0937(2) -0.00812(14) 0.0487(10) Uani 1 1 d .
N14 N 0.1198(3) 0.38313(19) 0.09857(12) 0.0520(11) Uani 1 1 d .
N15 N 0.1241(2) 0.37282(19) -0.00700(13) 0.0505(10) Uani 1 1 d .
N16 N 0.0213(2) -0.03865(19) 0.18953(12) 0.0441(10) Uani 1 1 d .
N17 N 0.0849(3) -0.2547(2) 0.05832(14) 0.0573(11) Uani 1 1 d .
N18 N 0.0302(2) 0.12839(17) 0.22487(11) 0.0400(9) Uani 1 1 d .
N19 N -0.1329(2) 0.0428(2) 0.18798(12) 0.0462(10) Uani 1 1 d .
N20 N 0.2685(2) 0.3361(2) 0.04752(15) 0.0548(11) Uani 1 1 d .
C1 C 0.7967(3) 0.6524(2) 0.47315(17) 0.0550(14) Uani 1 1 d .
H1A H 0.8067 0.6821 0.4476 0.066 Uiso 1 1 calc R
H1B H 0.8236 0.6810 0.5022 0.066 Uiso 1 1 calc R
C2 C 0.7054(3) 0.6380(3) 0.47951(15) 0.0494(13) Uani 1 1 d .
C3 C 0.5917(3) 0.5551(3) 0.47302(16) 0.0595(14) Uani 1 1 d .
H3 H 0.5664 0.5059 0.4662 0.071 Uiso 1 1 calc R
C4 C 0.5440(3) 0.6076(3) 0.48705(18) 0.0667(16) Uani 1 1 d .
H4 H 0.4870 0.5952 0.4888 0.080 Uiso 1 1 calc R
C5 C 0.5811(4) 0.6800(3) 0.49872(19) 0.0754(17) Uani 1 1 d .
H5 H 0.5498 0.7176 0.5089 0.090 Uiso 1 1 calc R
C6 C 0.6640(3) 0.6954(3) 0.49518(16) 0.0606(15) Uani 1 1 d .
H6 H 0.6916 0.7436 0.5032 0.073 Uiso 1 1 calc R
C7 C 0.8179(3) 0.4532(3) 0.34570(17) 0.0616(15) Uani 1 1 d .
H7A H 0.7987 0.4026 0.3308 0.074 Uiso 1 1 calc R
H7B H 0.8702 0.4689 0.3322 0.074 Uiso 1 1 calc R
C8 C 0.7582(3) 0.5005(3) 0.33311(17) 0.0535(13) Uani 1 1 d .
C9 C 0.6671(3) 0.5807(3) 0.3602(2) 0.0670(15) Uani 1 1 d .
H9 H 0.6438 0.6075 0.3855 0.080 Uiso 1 1 calc R
C10 C 0.6437(4) 0.5874(3) 0.3159(2) 0.091(2) Uani 1 1 d .
H10 H 0.6033 0.6168 0.3102 0.109 Uiso 1 1 calc R
C11 C 0.6811(4) 0.5495(4) 0.2782(2) 0.102(2) Uani 1 1 d .
H11 H 0.6668 0.5540 0.2468 0.123 Uiso 1 1 calc R
C12 C 0.7374(4) 0.5065(3) 0.28739(19) 0.0742(17) Uani 1 1 d .
H12 H 0.7625 0.4806 0.2624 0.089 Uiso 1 1 calc R
C13 C 0.6548(3) 0.3656(3) 0.45327(18) 0.0482(13) Uani 1 1 d .
C14 C 0.7061(3) 0.3987(2) 0.49605(15) 0.0508(13) Uani 1 1 d .
H14A H 0.6732 0.4268 0.5180 0.061 Uiso 1 1 calc R
H14B H 0.7237 0.3594 0.5117 0.061 Uiso 1 1 calc R
C15 C 0.6084(3) 0.2983(3) 0.4481(2) 0.0612(15) Uani 1 1 d .
H15 H 0.6071 0.2708 0.4733 0.073 Uiso 1 1 calc R
C16 C 0.5678(3) 0.3107(3) 0.3710(2) 0.0744(18) Uani 1 1 d .
H16 H 0.5379 0.2928 0.3424 0.089 Uiso 1 1 calc R
C17 C 0.5633(3) 0.2697(3) 0.4070(2) 0.0761(18) Uani 1 1 d .
H17 H 0.5305 0.2235 0.4038 0.091 Uiso 1 1 calc R
C18 C 0.6168(3) 0.3795(3) 0.37683(19) 0.0647(15) Uani 1 1 d .
H18 H 0.6203 0.4075 0.3519 0.078 Uiso 1 1 calc R
C19 C 0.8050(3) 0.2287(2) 0.50781(17) 0.0607(15) Uani 1 1 d .
H19A H 0.7498 0.2234 0.4930 0.073 Uiso 1 1 calc R
H19B H 0.8044 0.2569 0.5394 0.073 Uiso 1 1 calc R
C20 C 0.8268(3) 0.1534(3) 0.51214(19) 0.0667(16) Uani 1 1 d .
C21 C 0.8929(4) 0.0570(3) 0.4799(2) 0.0857(19) Uani 1 1 d .
H21 H 0.9275 0.0377 0.4572 0.103 Uiso 1 1 calc R
C22 C 0.8633(4) 0.0149(3) 0.5126(2) 0.097(2) Uani 1 1 d .
H22 H 0.8766 -0.0329 0.5120 0.117 Uiso 1 1 calc R
C23 C 0.8144(4) 0.0426(3) 0.5463(2) 0.111(3) Uani 1 1 d .
H23 H 0.7937 0.0141 0.5691 0.133 Uiso 1 1 calc R
C24 C 0.7960(4) 0.1121(3) 0.5465(2) 0.093(2) Uani 1 1 d .
H24 H 0.7627 0.1321 0.5697 0.111 Uiso 1 1 calc R
C25 C 1.0632(3) 0.3641(2) 0.62343(18) 0.0615(15) Uani 1 1 d .
H25A H 1.0289 0.3840 0.6481 0.074 Uiso 1 1 calc R
H25B H 1.1206 0.3806 0.6341 0.074 Uiso 1 1 calc R
C26 C 1.0480(3) 0.2824(3) 0.61821(19) 0.0622(15) Uani 1 1 d .
C27 C 1.0188(4) 0.1742(3) 0.5698(2) 0.0833(19) Uani 1 1 d .
H27 H 1.0085 0.1484 0.5390 0.100 Uiso 1 1 calc R
C28 C 1.0188(5) 0.1339(3) 0.6060(3) 0.119(3) Uani 1 1 d .
H28 H 1.0110 0.0822 0.6002 0.143 Uiso 1 1 calc R
C29 C 1.0303(5) 0.1702(4) 0.6503(2) 0.124(3) Uani 1 1 d .
H29 H 1.0284 0.1446 0.6764 0.148 Uiso 1 1 calc R
C30 C 1.0449(4) 0.2449(3) 0.6563(2) 0.107(2) Uani 1 1 d .
H30 H 1.0531 0.2714 0.6870 0.129 Uiso 1 1 calc R
C31 C 1.0730(3) 0.1897(2) 0.43814(16) 0.0579(14) Uani 1 1 d .
H31A H 1.0871 0.1696 0.4666 0.069 Uiso 1 1 calc R
H31B H 1.1235 0.2157 0.4277 0.069 Uiso 1 1 calc R
C32 C 1.0400(4) 0.1272(2) 0.40016(17) 0.0570(15) Uani 1 1 d .
C33 C 0.9304(3) 0.0669(2) 0.35487(17) 0.0599(15) Uani 1 1 d .
H33 H 0.8742 0.0627 0.3463 0.072 Uiso 1 1 calc R
C34 C 0.9743(4) 0.0168(3) 0.33188(19) 0.0718(17) Uani 1 1 d .
H34 H 0.9500 -0.0206 0.3080 0.086 Uiso 1 1 calc R
C35 C 1.0550(4) 0.0237(3) 0.34528(18) 0.0702(17) Uani 1 1 d .
H35 H 1.0874 -0.0103 0.3307 0.084 Uiso 1 1 calc R
C36 C 1.0901(3) 0.0791(3) 0.37949(16) 0.0603(15) Uani 1 1 d .
H36 H 1.1461 0.0841 0.3886 0.072 Uiso 1 1 calc R
C37 C 0.7720(3) 0.1957(3) 0.3582(2) 0.0629(16) Uani 1 1 d .
C38 C 0.8396(3) 0.2552(3) 0.34972(18) 0.0624(15) Uani 1 1 d .
H38A H 0.8638 0.2397 0.3197 0.075 Uiso 1 1 calc R
H38B H 0.8156 0.2999 0.3466 0.075 Uiso 1 1 calc R
C39 C 0.7015(4) 0.1795(3) 0.3302(2) 0.089(2) Uani 1 1 d .
H39 H 0.6937 0.2062 0.3053 0.107 Uiso 1 1 calc R
C40 C 0.6568(5) 0.0867(4) 0.3768(3) 0.114(3) Uani 1 1 d .
H40 H 0.6179 0.0488 0.3845 0.137 Uiso 1 1 calc R
C41 C 0.6419(4) 0.1239(5) 0.3386(3) 0.112(3) Uani 1 1 d .
H41 H 0.5932 0.1113 0.3196 0.134 Uiso 1 1 calc R
C42 C 0.7262(4) 0.1065(3) 0.4013(2) 0.086(2) Uani 1 1 d .
H42 H 0.7352 0.0800 0.4262 0.103 Uiso 1 1 calc R
C43 C 1.1454(3) 0.5998(2) 0.40790(15) 0.0470(12) Uani 1 1 d .
H43A H 1.2015 0.6112 0.4217 0.056 Uiso 1 1 calc R
H43B H 1.1118 0.6326 0.4260 0.056 Uiso 1 1 calc R
C44 C 1.1454(3) 0.6139(3) 0.35745(16) 0.0502(13) Uani 1 1 d .
C45 C 1.1436(4) 0.5645(3) 0.28008(18) 0.0737(17) Uani 1 1 d .
H45 H 1.1414 0.5227 0.2569 0.088 Uiso 1 1 calc R
C46 C 1.1479(5) 0.6327(3) 0.2659(2) 0.115(3) Uani 1 1 d .
H46 H 1.1459 0.6372 0.2336 0.137 Uiso 1 1 calc R
C47 C 1.1552(4) 0.6934(3) 0.2992(2) 0.103(2) Uani 1 1 d .
H47 H 1.1629 0.7408 0.2905 0.123 Uiso 1 1 calc R
C48 C 1.1512(3) 0.6840(3) 0.34542(19) 0.0663(15) Uani 1 1 d .
H48 H 1.1523 0.7250 0.3690 0.080 Uiso 1 1 calc R
C49 C 1.0059(3) 0.3890(2) 0.29752(15) 0.0496(13) Uani 1 1 d .
H49A H 0.9800 0.4256 0.2832 0.059 Uiso 1 1 calc R
H49B H 0.9656 0.3446 0.2956 0.059 Uiso 1 1 calc R
C50 C 1.0782(3) 0.3707(2) 0.26931(15) 0.0459(12) Uani 1 1 d .
C51 C 1.2180(3) 0.3824(2) 0.26682(16) 0.0535(13) Uani 1 1 d .
H51 H 1.2697 0.3998 0.2819 0.064 Uiso 1 1 calc R
C52 C 1.2150(3) 0.3452(2) 0.22165(16) 0.0552(14) Uani 1 1 d .
H52 H 1.2631 0.3379 0.2058 0.066 Uiso 1 1 calc R
C53 C 1.1379(3) 0.3188(2) 0.20044(16) 0.0530(13) Uani 1 1 d .
H53 H 1.1327 0.2925 0.1697 0.064 Uiso 1 1 calc R
C54 C 1.0697(3) 0.3315(2) 0.22471(15) 0.0480(12) Uani 1 1 d .
H54 H 1.0171 0.3133 0.2109 0.058 Uiso 1 1 calc R
C55 C 1.2383(3) 0.3625(2) 0.39532(16) 0.0537(13) Uani 1 1 d .
H55A H 1.2380 0.3207 0.3701 0.064 Uiso 1 1 calc R
H55B H 1.2544 0.3469 0.4251 0.064 Uiso 1 1 calc R
C56 C 1.3009(3) 0.4250(3) 0.38534(15) 0.0464(12) Uani 1 1 d .
C57 C 1.3253(3) 0.5339(3) 0.35867(17) 0.0632(15) Uani 1 1 d .
H57 H 1.3045 0.5740 0.3484 0.076 Uiso 1 1 calc R
C58 C 1.4084(4) 0.5367(3) 0.3625(2) 0.0800(18) Uani 1 1 d .
H58 H 1.4441 0.5760 0.3538 0.096 Uiso 1 1 calc R
C59 C 1.4368(3) 0.4799(4) 0.3794(2) 0.0834(19) Uani 1 1 d .
H59 H 1.4936 0.4797 0.3833 0.100 Uiso 1 1 calc R
C60 C 1.3843(3) 0.4239(3) 0.39070(18) 0.0652(15) Uani 1 1 d .
H60 H 1.4040 0.3842 0.4021 0.078 Uiso 1 1 calc R
C61 C 0.2203(3) -0.1558(2) -0.03255(16) 0.0558(14) Uani 1 1 d .
H61A H 0.1762 -0.1875 -0.0522 0.067 Uiso 1 1 calc R
H61B H 0.2364 -0.1827 -0.0075 0.067 Uiso 1 1 calc R
C62 C 0.2916(3) -0.1404(3) -0.06193(16) 0.0536(13) Uani 1 1 d .
C63 C 0.3925(3) -0.0540(3) -0.08206(16) 0.0602(14) Uani 1 1 d .
H63 H 0.4170 -0.0046 -0.0787 0.072 Uiso 1 1 calc R
C64 C 0.4254(3) -0.1043(3) -0.11213(17) 0.0692(17) Uani 1 1 d .
H64 H 0.4720 -0.0905 -0.1287 0.083 Uiso 1 1 calc R
C65 C 0.3890(4) -0.1749(3) -0.11749(18) 0.0757(18) Uani 1 1 d .
H65 H 0.4102 -0.2109 -0.1383 0.091 Uiso 1 1 calc R
C66 C 0.3208(3) -0.1946(3) -0.09254(17) 0.0640(16) Uani 1 1 d .
H66 H 0.2950 -0.2436 -0.0963 0.077 Uiso 1 1 calc R
C67 C 0.2688(3) 0.0480(3) 0.09492(17) 0.0568(14) Uani 1 1 d .
H67A H 0.2295 0.0360 0.1187 0.068 Uiso 1 1 calc R
H67B H 0.2970 0.0979 0.1055 0.068 Uiso 1 1 calc R
C68 C 0.3306(3) -0.0040(2) 0.09302(17) 0.0478(13) Uani 1 1 d .
C69 C 0.3996(3) -0.0848(3) 0.04733(19) 0.0580(14) Uani 1 1 d .
H69 H 0.4119 -0.1073 0.0173 0.070 Uiso 1 1 calc R
C70 C 0.4366(3) -0.1029(3) 0.0847(2) 0.0760(17) Uani 1 1 d .
H70 H 0.4723 -0.1386 0.0808 0.091 Uiso 1 1 calc R
C71 C 0.4229(3) -0.0698(3) 0.1291(2) 0.0789(18) Uani 1 1 d .
H71 H 0.4498 -0.0811 0.1559 0.095 Uiso 1 1 calc R
C72 C 0.3695(3) -0.0203(3) 0.13313(17) 0.0611(14) Uani 1 1 d .
H72 H 0.3586 0.0033 0.1631 0.073 Uiso 1 1 calc R
C73 C 0.3360(3) 0.1287(3) -0.04192(17) 0.0466(12) Uani 1 1 d .
C74 C 0.2646(3) 0.0896(3) -0.07179(17) 0.0561(14) Uani 1 1 d .
H74A H 0.2347 0.1255 -0.0842 0.067 Uiso 1 1 calc R
H74B H 0.2836 0.0582 -0.0986 0.067 Uiso 1 1 calc R
C75 C 0.3759(3) 0.1979(3) -0.0475(2) 0.0645(15) Uani 1 1 d .
H75 H 0.3587 0.2216 -0.0721 0.077 Uiso 1 1 calc R
C76 C 0.4393(3) 0.2313(3) -0.0176(2) 0.0693(16) Uani 1 1 d .
H76 H 0.4655 0.2785 -0.0208 0.083 Uiso 1 1 calc R
C77 C 0.4643(3) 0.1951(3) 0.0169(2) 0.0675(16) Uani 1 1 d .
H77 H 0.5083 0.2167 0.0381 0.081 Uiso 1 1 calc R
C78 C 0.4237(3) 0.1264(3) 0.02024(17) 0.0562(14) Uani 1 1 d .
H78 H 0.4421 0.1010 0.0437 0.067 Uiso 1 1 calc R
C79 C -0.0176(3) 0.3209(2) 0.07918(17) 0.0586(14) Uani 1 1 d .
H79A H -0.0544 0.2985 0.1011 0.070 Uiso 1 1 calc R
H79B H -0.0512 0.3408 0.0567 0.070 Uiso 1 1 calc R
C80 C 0.0414(3) 0.3832(2) 0.10662(16) 0.0549(14) Uani 1 1 d .
C81 C 0.1738(3) 0.4362(3) 0.12323(17) 0.0621(15) Uani 1 1 d .
H81 H 0.2300 0.4357 0.1182 0.074 Uiso 1 1 calc R
C82 C 0.1516(4) 0.4910(3) 0.15516(18) 0.0764(18) Uani 1 1 d .
H82 H 0.1913 0.5273 0.1719 0.092 Uiso 1 1 calc R
C83 C 0.0688(5) 0.4917(3) 0.16233(18) 0.0778(18) Uani 1 1 d .
H83 H 0.0514 0.5295 0.1836 0.093 Uiso 1 1 calc R
C84 C 0.0126(4) 0.4369(3) 0.13819(17) 0.0675(16) Uani 1 1 d .
H84 H -0.0439 0.4357 0.1429 0.081 Uiso 1 1 calc R
C85 C 0.1632(3) 0.2661(2) -0.05343(17) 0.0536(13) Uani 1 1 d .
H85A H 0.1390 0.2376 -0.0832 0.064 Uiso 1 1 calc R
H85B H 0.2229 0.2684 -0.0545 0.064 Uiso 1 1 calc R
C86 C 0.1417(3) 0.3426(2) -0.04966(17) 0.0485(13) Uani 1 1 d .
C87 C 0.1088(3) 0.4415(3) -0.00054(19) 0.0635(15) Uani 1 1 d .
H87 H 0.0978 0.4631 0.0300 0.076 Uiso 1 1 calc R
C88 C 0.1082(3) 0.4828(3) -0.0370(2) 0.0776(18) Uani 1 1 d .
H88 H 0.0957 0.5312 -0.0318 0.093 Uiso 1 1 calc R
C89 C 0.1263(3) 0.4517(3) -0.08059(19) 0.0747(17) Uani 1 1 d .
H89 H 0.1271 0.4785 -0.1061 0.090 Uiso 1 1 calc R
C90 C 0.1435(3) 0.3801(3) -0.08710(18) 0.0621(15) Uani 1 1 d .
H90 H 0.1564 0.3577 -0.1170 0.075 Uiso 1 1 calc R
C91 C -0.0568(3) -0.0884(2) 0.11850(15) 0.0451(12) Uani 1 1 d .
H91A H -0.0479 -0.1259 0.0921 0.054 Uiso 1 1 calc R
H91B H -0.1156 -0.0942 0.1241 0.054 Uiso 1 1 calc R
C92 C -0.0110(3) -0.1002(2) 0.16117(16) 0.0453(12) Uani 1 1 d .
C93 C 0.0673(3) -0.0438(3) 0.22772(17) 0.0625(15) Uani 1 1 d .
H93 H 0.0900 -0.0003 0.2473 0.075 Uiso 1 1 calc R
C94 C 0.0831(4) -0.1106(3) 0.23969(18) 0.0744(17) Uani 1 1 d .
H94 H 0.1178 -0.1127 0.2659 0.089 Uiso 1 1 calc R
C95 C 0.0449(4) -0.1755(3) 0.21088(18) 0.0807(19) Uani 1 1 d .
H95 H 0.0509 -0.2221 0.2186 0.097 Uiso 1 1 calc R
C96 C -0.0006(3) -0.1689(3) 0.17182(18) 0.0631(15) Uani 1 1 d .
H96 H -0.0252 -0.2113 0.1519 0.076 Uiso 1 1 calc R
C97 C 0.1576(3) -0.1352(2) 0.09032(17) 0.0573(14) Uani 1 1 d .
H97A H 0.1464 -0.1104 0.1216 0.069 Uiso 1 1 calc R
H97B H 0.2161 -0.1218 0.0855 0.069 Uiso 1 1 calc R
C98 C 0.1409(3) -0.2167(3) 0.09035(18) 0.0525(13) Uani 1 1 d .
C99 C 0.0700(3) -0.3269(3) 0.0585(2) 0.0725(17) Uani 1 1 d .
H99 H 0.0314 -0.3547 0.0359 0.087 Uiso 1 1 calc R
C100 C 0.1074(5) -0.3636(3) 0.0895(3) 0.098(2) Uani 1 1 d .
H100 H 0.0944 -0.4148 0.0883 0.117 Uiso 1 1 calc R
C101 C 0.1636(5) -0.3235(4) 0.1219(2) 0.110(2) Uani 1 1 d .
H101 H 0.1906 -0.3465 0.1437 0.132 Uiso 1 1 calc R
C102 C 0.1807(4) -0.2484(3) 0.1223(2) 0.0863(19) Uani 1 1 d .
H102 H 0.2195 -0.2196 0.1444 0.104 Uiso 1 1 calc R
C103 C 0.1541(3) 0.1170(2) 0.18302(14) 0.0494(13) Uani 1 1 d .
H10A H 0.1937 0.1571 0.1750 0.059 Uiso 1 1 calc R
H10B H 0.1844 0.0775 0.1900 0.059 Uiso 1 1 calc R
C104 C 0.1105(3) 0.1446(2) 0.22625(14) 0.0416(12) Uani 1 1 d .
C105 C -0.0100(3) 0.1555(2) 0.26187(15) 0.0456(12) Uani 1 1 d .
H105 H -0.0675 0.1443 0.2607 0.055 Uiso 1 1 calc R
C106 C 0.0278(3) 0.1985(2) 0.30120(15) 0.0484(13) Uani 1 1 d .
H106 H -0.0028 0.2175 0.3262 0.058 Uiso 1 1 calc R
C107 C 0.1111(3) 0.2130(2) 0.30306(15) 0.0543(14) Uani 1 1 d .
H107 H 0.1386 0.2416 0.3301 0.065 Uiso 1 1 calc R
C108 C 0.1561(3) 0.1866(2) 0.26610(15) 0.0529(13) Uani 1 1 d .
H108 H 0.2137 0.1959 0.2672 0.063 Uiso 1 1 calc R
C109 C -0.1710(3) 0.0982(3) 0.18136(15) 0.0490(13) Uani 1 1 d .
C110 C -0.1244(3) 0.1571(2) 0.15702(15) 0.0489(13) Uani 1 1 d .
H11A H -0.1624 0.1752 0.1360 0.059 Uiso 1 1 calc R
H11B H -0.1008 0.1986 0.1808 0.059 Uiso 1 1 calc R
C111 C -0.2511(3) 0.1025(3) 0.19645(19) 0.0741(17) Uani 1 1 d .
H111 H -0.2777 0.1426 0.1913 0.089 Uiso 1 1 calc R
C112 C -0.2892(4) 0.0488(4) 0.2183(2) 0.101(2) Uani 1 1 d .
H112 H -0.3434 0.0501 0.2275 0.121 Uiso 1 1 calc R
C113 C -0.2478(4) -0.0082(3) 0.2270(2) 0.097(2) Uani 1 1 d .
H113 H -0.2723 -0.0451 0.2436 0.116 Uiso 1 1 calc R
C114 C -0.1691(3) -0.0099(3) 0.21074(17) 0.0643(15) Uani 1 1 d .
H114 H -0.1409 -0.0491 0.2159 0.077 Uiso 1 1 calc R
C115 C 0.2569(3) 0.2433(3) 0.09732(17) 0.0588(14) Uani 1 1 d .
H11C H 0.2815 0.1985 0.0880 0.071 Uiso 1 1 calc R
H11D H 0.2605 0.2537 0.1319 0.071 Uiso 1 1 calc R
C116 C 0.3062(3) 0.3054(3) 0.07841(17) 0.0503(13) Uani 1 1 d .
C117 C 0.3128(4) 0.3906(3) 0.0295(2) 0.0765(17) Uani 1 1 d .
H117 H 0.2876 0.4136 0.0069 0.092 Uiso 1 1 calc R
C118 C 0.3938(4) 0.4140(3) 0.0428(3) 0.094(2) Uani 1 1 d .
H118 H 0.4240 0.4519 0.0293 0.113 Uiso 1 1 calc R
C119 C 0.4299(4) 0.3811(4) 0.0763(2) 0.0843(19) Uani 1 1 d .
H119 H 0.4849 0.3974 0.0866 0.101 Uiso 1 1 calc R
C120 C 0.3874(4) 0.3263(3) 0.0942(2) 0.0719(17) Uani 1 1 d .
H120 H 0.4116 0.3025 0.1167 0.086 Uiso 1 1 calc R
H4O H 0.974(3) 0.442(2) 0.4900(11) 0.080 Uiso 1 1 d D
H16O H 0.021(3) 0.063(2) -0.0011(7) 0.080 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
Ni Ni 0.3393 1.1124 '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'
O O 0.0106 0.0060 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 Ni1 O3 91.08(11) . .
O2 Ni1 O1 90.90(12) . .
O3 Ni1 O1 92.42(11) . .
O2 Ni1 N9 80.29(13) . .
O3 Ni1 N9 165.83(14) . .
O1 Ni1 N9 98.88(12) . .
O2 Ni1 N10 167.32(13) . .
O3 Ni1 N10 97.28(12) . .
O1 Ni1 N10 79.28(14) . .
N9 Ni1 N10 93.22(14) . .
O2 Ni1 N8 98.62(13) . .
O3 Ni1 N8 78.86(12) . .
O1 Ni1 N8 167.15(13) . .
N9 Ni1 N8 91.26(13) . .
N10 Ni1 N8 92.36(15) . .
O2 Ni1 Na2 44.83(7) . .
O3 Ni1 Na2 46.27(9) . .
O1 Ni1 Na2 91.35(8) . .
N9 Ni1 Na2 124.40(11) . .
N10 Ni1 Na2 142.31(9) . .
N8 Ni1 Na2 89.38(10) . .
O2 Ni1 Na3 94.60(8) . .
O3 Ni1 Na3 43.59(9) . .
O1 Ni1 Na3 49.00(7) . .
N9 Ni1 Na3 147.65(10) . .
N10 Ni1 Na3 85.05(10) . .
N8 Ni1 Na3 121.07(10) . .
Na2 Ni1 Na3 62.31(4) . .
O2 Ni1 Na1 47.72(9) . .
O3 Ni1 Na1 85.61(9) . .
O1 Ni1 Na1 43.99(8) . .
N9 Ni1 Na1 96.58(10) . .
N10 Ni1 Na1 123.24(12) . .
N8 Ni1 Na1 142.79(10) . .
Na2 Ni1 Na1 56.44(4) . .
Na3 Ni1 Na1 59.03(4) . .
O5 Ni2 O7 91.43(11) . .
O5 Ni2 O6 90.80(12) . .
O7 Ni2 O6 94.84(11) . .
O5 Ni2 N2 168.88(13) . .
O7 Ni2 N2 80.94(14) . .
O6 Ni2 N2 97.86(13) . .
O5 Ni2 N1 98.74(13) . .
O7 Ni2 N1 167.68(14) . .
O6 Ni2 N1 78.16(13) . .
N2 Ni2 N1 89.90(15) . .
O5 Ni2 N3 79.90(15) . .
O7 Ni2 N3 93.15(12) . .
O6 Ni2 N3 167.89(14) . .
N2 Ni2 N3 92.38(16) . .
N1 Ni2 N3 95.47(14) . .
O5 Ni2 Na3 44.08(8) . 2_766
O7 Ni2 Na3 97.29(9) . 2_766
O6 Ni2 Na3 46.86(9) . 2_766
N2 Ni2 Na3 144.61(11) . 2_766
N1 Ni2 Na3 85.39(11) . 2_766
N3 Ni2 Na3 122.97(13) . 2_766
O5 Ni2 Na4 46.36(8) . .
O7 Ni2 Na4 45.84(9) . .
O6 Ni2 Na4 100.78(8) . .
N2 Ni2 Na4 124.46(11) . .
N1 Ni2 Na4 145.04(11) . .
N3 Ni2 Na4 78.45(11) . .
Na3 Ni2 Na4 70.28(4) 2_766 .
O8 Ni3 O10 92.22(11) . .
O8 Ni3 O9 89.59(12) . .
O10 Ni3 O9 91.27(12) . .
O8 Ni3 N7 81.17(17) . .
O10 Ni3 N7 96.01(14) . .
O9 Ni3 N7 168.43(16) . .
O8 Ni3 N6 98.65(13) . .
O10 Ni3 N6 165.78(16) . .
O9 Ni3 N6 79.74(15) . .
N7 Ni3 N6 94.70(16) . .
O8 Ni3 N4 167.61(14) . .
O10 Ni3 N4 79.86(13) . .
O9 Ni3 N4 100.02(15) . .
N7 Ni3 N4 90.13(19) . .
N6 Ni3 N4 90.79(14) . .
O8 Ni3 Na5 92.25(9) . .
O10 Ni3 Na5 47.65(9) . .
O9 Ni3 Na5 43.63(7) . .
N7 Ni3 Na5 143.03(10) . .
N6 Ni3 Na5 122.26(14) . .
N4 Ni3 Na5 89.43(12) . .
O8 Ni3 Na1 43.27(9) . .
O10 Ni3 Na1 89.85(8) . .
O9 Ni3 Na1 46.45(9) . .
N7 Ni3 Na1 124.36(15) . .
N6 Ni3 Na1 91.81(11) . .
N4 Ni3 Na1 145.02(13) . .
Na5 Ni3 Na1 60.12(4) . .
O8 Ni3 Na4 47.96(8) . .
O10 Ni3 Na4 44.33(9) . .
O9 Ni3 Na4 88.73(8) . .
N7 Ni3 Na4 90.20(12) . .
N6 Ni3 Na4 145.04(11) . .
N4 Ni3 Na4 123.85(10) . .
Na5 Ni3 Na4 60.16(5) . .
Na1 Ni3 Na4 57.75(4) . .
O12 Ni4 O20 92.36(12) . .
O12 Ni4 O21 89.78(12) . .
O20 Ni4 O21 92.33(11) . .
O12 Ni4 N14 97.64(13) . .
O20 Ni4 N14 166.69(15) . .
O21 Ni4 N14 78.99(14) . .
O12 Ni4 N20 80.44(16) . .
O20 Ni4 N20 97.11(13) . .
O21 Ni4 N20 166.64(15) . .
N14 Ni4 N20 93.21(15) . .
O12 Ni4 N15 168.03(13) . .
O20 Ni4 N15 80.14(13) . .
O21 Ni4 N15 99.77(13) . .
N14 Ni4 N15 91.30(14) . .
N20 Ni4 N15 91.16(17) . .
O12 Ni4 Na10 92.56(9) . .
O20 Ni4 Na10 48.23(9) . .
O21 Ni4 Na10 44.12(8) . .
N14 Ni4 Na10 122.14(12) . .
N20 Ni4 Na10 144.62(10) . .
N15 Ni4 Na10 89.38(11) . .
O12 Ni4 Na6 43.47(9) . .
O20 Ni4 Na6 89.11(9) . .
O21 Ni4 Na6 46.62(9) . .
N14 Ni4 Na6 92.11(11) . .
N20 Ni4 Na6 123.85(13) . .
N15 Ni4 Na6 144.53(11) . .
Na10 Ni4 Na6 59.36(4) . .
O12 Ni4 Na9 48.66(8) . .
O20 Ni4 Na9 43.79(9) . .
O21 Ni4 Na9 89.22(8) . .
N14 Ni4 Na9 144.66(11) . .
N20 Ni4 Na9 91.08(11) . .
N15 Ni4 Na9 123.68(10) . .
Na10 Ni4 Na9 60.01(4) . .
Na6 Ni4 Na9 57.18(4) . .
O15 Ni5 O14 91.98(11) . .
O15 Ni5 O13 92.00(11) . .
O14 Ni5 O13 92.77(11) . .
O15 Ni5 N18 169.08(13) . .
O14 Ni5 N18 80.26(12) . .
O13 Ni5 N18 96.02(12) . .
O15 Ni5 N19 96.87(12) . .
O14 Ni5 N19 168.22(13) . .
O13 Ni5 N19 79.21(14) . .
N18 Ni5 N19 91.92(13) . .
O15 Ni5 N16 78.13(13) . .
O14 Ni5 N16 94.37(13) . .
O13 Ni5 N16 167.99(13) . .
N18 Ni5 N16 94.69(14) . .
N19 Ni5 N16 95.04(15) . .
O15 Ni5 Na7 46.44(8) . .
O14 Ni5 Na7 45.60(8) . .
O13 Ni5 Na7 91.59(8) . .
N18 Ni5 Na7 125.66(10) . .
N19 Ni5 Na7 142.21(10) . .
N16 Ni5 Na7 86.55(9) . .
O15 Ni5 Na8 44.00(9) . .
O14 Ni5 Na8 96.77(9) . .
O13 Ni5 Na8 48.19(8) . .
N18 Ni5 Na8 144.11(10) . .
N19 Ni5 Na8 84.38(11) . .
N16 Ni5 Na8 121.17(10) . .
Na7 Ni5 Na8 63.22(4) . .
O15 Ni5 Na6 87.38(9) . .
O14 Ni5 Na6 48.75(9) . .
O13 Ni5 Na6 44.52(8) . .
N18 Ni5 Na6 93.14(10) . .
N19 Ni5 Na6 123.73(12) . .
N16 Ni5 Na6 140.11(10) . .
Na7 Ni5 Na6 57.70(4) . .
Na8 Ni5 Na6 60.87(4) . .
O17 Ni6 O19 90.86(12) . .
O17 Ni6 O18 91.18(12) . .
O19 Ni6 O18 94.36(11) . .
O17 Ni6 N12 170.28(12) . .
O19 Ni6 N12 80.95(13) . .
O18 Ni6 N12 94.63(13) . .
O17 Ni6 N13 79.64(15) . .
O19 Ni6 N13 92.20(12) . .
O18 Ni6 N13 168.79(15) . .
N12 Ni6 N13 95.36(16) . .
O17 Ni6 N11 96.61(13) . .
O19 Ni6 N11 169.49(14) . .
O18 Ni6 N11 78.16(13) . .
N12 Ni6 N11 92.21(14) . .
N13 Ni6 N11 96.39(14) . .
O17 Ni6 Na9 47.29(8) . .
O19 Ni6 Na9 44.87(9) . .
O18 Ni6 Na9 102.70(8) . .
N12 Ni6 Na9 123.53(10) . .
N13 Ni6 Na9 75.81(10) . .
N11 Ni6 Na9 143.69(11) . .
O17 Ni6 Na8 44.25(9) . 2
O19 Ni6 Na8 92.45(9) . 2
O18 Ni6 Na8 46.96(9) . 2
N12 Ni6 Na8 140.68(10) . 2
N13 Ni6 Na8 123.73(13) . 2
N11 Ni6 Na8 87.81(10) . 2
Na9 Ni6 Na8 69.07(4) . 2
O1 Na1 O8 162.84(11) . .
O1 Na1 O4 98.94(11) . .
O8 Na1 O4 97.63(11) . .
O1 Na1 O9 108.44(12) . .
O8 Na1 O9 75.75(12) . .
O4 Na1 O9 90.66(10) . .
O1 Na1 O2 76.24(11) . .
O8 Na1 O2 97.34(12) . .
O4 Na1 O2 96.99(10) . .
O9 Na1 O2 170.36(11) . .
O1 Na1 Na2 91.14(9) . .
O8 Na1 Na2 96.09(9) . .
O4 Na1 Na2 50.02(8) . .
O9 Na1 Na2 139.00(8) . .
O2 Na1 Na2 47.40(7) . .
O1 Na1 Na4 145.05(9) . .
O8 Na1 Na4 50.21(8) . .
O4 Na1 Na4 48.02(8) . .
O9 Na1 Na4 86.07(8) . .
O2 Na1 Na4 94.68(8) . .
Na2 Na1 Na4 60.16(5) . .
O1 Na1 Na3 49.61(7) . .
O8 Na1 Na3 147.14(9) . .
O4 Na1 Na3 49.51(8) . .
O9 Na1 Na3 101.19(9) . .
O2 Na1 Na3 88.26(8) . .
Na2 Na1 Na3 64.39(5) . .
Na4 Na1 Na3 97.18(5) . .
O1 Na1 Na5 108.29(9) . .
O8 Na1 Na5 86.30(9) . .
O4 Na1 Na5 47.58(8) . .
O9 Na1 Na5 43.12(7) . .
O2 Na1 Na5 144.41(8) . .
Na2 Na1 Na5 97.04(5) . .
Na4 Na1 Na5 60.84(5) . .
Na3 Na1 Na5 71.31(5) . .
O1 Na1 Ni1 38.72(8) . .
O8 Na1 Ni1 135.05(10) . .
O4 Na1 Ni1 94.79(8) . .
O9 Na1 Ni1 147.17(10) . .
O2 Na1 Ni1 38.15(7) . .
Na2 Na1 Ni1 60.99(4) . .
Na4 Na1 Ni1 121.00(6) . .
Na3 Na1 Ni1 60.22(4) . .
Na5 Na1 Ni1 131.47(6) . .
O1 Na1 Ni3 145.11(10) . .
O8 Na1 Ni3 37.37(8) . .
O4 Na1 Ni3 93.25(8) . .
O9 Na1 Ni3 38.47(8) . .
O2 Na1 Ni3 134.62(9) . .
Na2 Na1 Ni3 121.09(6) . .
Na4 Na1 Ni3 61.28(4) . .
Na3 Na1 Ni3 129.80(6) . .
Na5 Na1 Ni3 58.54(4) . .
Ni1 Na1 Ni3 169.98(6) . .
O2 Na2 O11 133.76(13) . 2_766
O2 Na2 O3 77.47(10) . .
O11 Na2 O3 88.70(12) 2_766 .
O2 Na2 O4 99.86(11) . .
O11 Na2 O4 124.26(12) 2_766 .
O3 Na2 O4 89.62(11) . .
O2 Na2 O7 102.69(11) . .
O11 Na2 O7 86.85(11) 2_766 .
O3 Na2 O7 173.88(13) . .
O4 Na2 O7 96.36(11) . .
O2 Na2 C7 84.13(12) . .
O11 Na2 C7 86.53(13) 2_766 .
O3 Na2 C7 149.32(14) . .
O4 Na2 C7 117.85(13) . .
O7 Na2 C7 26.08(11) . .
O2 Na2 Na1 51.35(8) . .
O11 Na2 Na1 171.09(12) 2_766 .
O3 Na2 Na1 85.63(9) . .
O4 Na2 Na1 48.95(7) . .
O7 Na2 Na1 99.28(9) . .
C7 Na2 Na1 101.82(10) . .
O2 Na2 Na4 99.03(9) . .
O11 Na2 Na4 119.45(9) 2_766 .
O3 Na2 Na4 137.54(10) . .
O4 Na2 Na4 48.78(8) . .
O7 Na2 Na4 48.58(8) . .
C7 Na2 Na4 69.22(11) . .
Na1 Na2 Na4 61.88(5) . .
O2 Na2 Ni1 38.64(7) . .
O11 Na2 Ni1 116.07(9) 2_766 .
O3 Na2 Ni1 38.84(6) . .
O4 Na2 Ni1 95.29(8) . .
O7 Na2 Ni1 141.12(8) . .
C7 Na2 Ni1 119.34(10) . .
Na1 Na2 Ni1 62.57(4) . .
Na4 Na2 Ni1 124.29(6) . .
O2 Na2 Na3 87.34(9) . .
O11 Na2 Na3 111.48(11) 2_766 .
O3 Na2 Na3 42.49(8) . .
O4 Na2 Na3 47.13(8) . .
O7 Na2 Na3 143.48(10) . .
C7 Na2 Na3 160.95(11) . .
Na1 Na2 Na3 59.88(5) . .
Na4 Na2 Na3 95.47(6) . .
Ni1 Na2 Na3 59.30(4) . .
O2 Na2 Na5 146.09(9) . 2_766
O11 Na2 Na5 32.08(9) 2_766 2_766
O3 Na2 Na5 72.63(8) . 2_766
O4 Na2 Na5 95.64(8) . 2_766
O7 Na2 Na5 105.35(8) . 2_766
C7 Na2 Na5 114.66(10) . 2_766
Na1 Na2 Na5 139.07(7) . 2_766
Na4 Na2 Na5 113.76(5) . 2_766
Ni1 Na2 Na5 110.23(5) . 2_766
Na3 Na2 Na5 81.40(5) . 2_766
O2 Na2 Na3 157.60(9) . 2_766
O11 Na2 Na3 68.07(9) 2_766 2_766
O3 Na2 Na3 112.44(8) . 2_766
O4 Na2 Na3 61.47(7) . 2_766
O7 Na2 Na3 69.66(7) . 2_766
C7 Na2 Na3 93.74(10) . 2_766
Na1 Na2 Na3 107.87(6) . 2_766
Na4 Na2 Na3 59.76(4) . 2_766
Ni1 Na2 Na3 146.45(6) . 2_766
Na3 Na2 Na3 87.69(5) . 2_766
Na5 Na2 Na3 54.02(4) 2_766 2_766
O3 Na3 O5 95.78(12) . 2_766
O3 Na3 O6 171.50(12) . 2_766
O5 Na3 O6 76.30(11) 2_766 2_766
O3 Na3 O1 77.29(10) . .
O5 Na3 O1 131.16(12) 2_766 .
O6 Na3 O1 110.19(11) 2_766 .
O3 Na3 O4 89.40(11) . .
O5 Na3 O4 137.07(10) 2_766 .
O6 Na3 O4 94.33(11) 2_766 .
O1 Na3 O4 91.58(10) . .
O3 Na3 Na1 83.41(9) . .
O5 Na3 Na1 176.40(9) 2_766 .
O6 Na3 Na1 104.68(9) 2_766 .
O1 Na3 Na1 45.24(8) . .
O4 Na3 Na1 46.50(7) . .
O3 Na3 Ni1 38.09(7) . .
O5 Na3 Ni1 116.66(9) 2_766 .
O6 Na3 Ni1 148.86(8) 2_766 .
O1 Na3 Ni1 39.33(7) . .
O4 Na3 Ni1 93.04(8) . .
Na1 Na3 Ni1 60.76(4) . .
O3 Na3 Ni2 133.34(9) . 2_766
O5 Na3 Ni2 37.56(8) 2_766 2_766
O6 Na3 Ni2 38.86(7) 2_766 2_766
O1 Na3 Ni2 127.73(9) . 2_766
O4 Na3 Ni2 123.05(8) . 2_766
Na1 Na3 Ni2 143.08(7) . 2_766
Ni1 Na3 Ni2 143.85(6) . 2_766
O3 Na3 Na2 44.13(8) . .
O5 Na3 Na2 125.70(10) 2_766 .
O6 Na3 Na2 139.07(9) 2_766 .
O1 Na3 Na2 81.94(9) . .
O4 Na3 Na2 45.26(8) . .
Na1 Na3 Na2 55.73(5) . .
Ni1 Na3 Na2 58.40(4) . .
Ni2 Na3 Na2 150.32(5) 2_766 .
O3 Na3 Na5 126.94(10) . .
O5 Na3 Na5 127.67(9) 2_766 .
O6 Na3 Na5 58.38(8) 2_766 .
O1 Na3 Na5 90.90(8) . .
O4 Na3 Na5 38.75(8) . .
Na1 Na3 Na5 54.95(5) . .
Ni1 Na3 Na5 115.66(5) . .
Ni2 Na3 Na5 94.64(5) 2_766 .
Na2 Na3 Na5 83.30(5) . .
O3 Na3 Na4 89.50(8) . 2_766
O5 Na3 Na4 37.25(7) 2_766 2_766
O6 Na3 Na4 82.31(8) 2_766 2_766
O1 Na3 Na4 162.04(9) . 2_766
O4 Na3 Na4 100.52(7) . 2_766
Na1 Na3 Na4 146.08(6) . 2_766
Ni1 Na3 Na4 125.84(6) . 2_766
Ni2 Na3 Na4 55.02(4) 2_766 2_766
Na2 Na3 Na4 97.12(5) . 2_766
Na5 Na3 Na4 106.85(5) . 2_766
O3 Na3 Na2 116.95(8) . 2_766
O5 Na3 Na2 73.91(8) 2_766 2_766
O6 Na3 Na2 58.24(7) 2_766 2_766
O1 Na3 Na2 151.94(9) . 2_766
O4 Na3 Na2 65.93(7) . 2_766
Na1 Na3 Na2 109.59(5) . 2_766
Ni1 Na3 Na2 150.11(6) . 2_766
Ni2 Na3 Na2 61.61(4) 2_766 2_766
Na2 Na3 Na2 92.31(5) . 2_766
Na5 Na3 Na2 61.09(4) . 2_766
Na4 Na3 Na2 45.77(4) 2_766 2_766
O10 Na4 O7 168.05(13) . .
O10 Na4 O4 93.81(12) . .
O7 Na4 O4 97.34(11) . .
O10 Na4 O5 106.31(11) . .
O7 Na4 O5 74.75(10) . .
O4 Na4 O5 105.82(11) . .
O10 Na4 O8 75.38(10) . .
O7 Na4 O8 99.86(11) . .
O4 Na4 O8 92.03(11) . .
O5 Na4 O8 161.79(13) . .
O10 Na4 C14 87.47(12) . .
O7 Na4 C14 89.44(12) . .
O4 Na4 C14 125.96(12) . .
O5 Na4 C14 26.03(10) . .
O8 Na4 C14 139.54(13) . .
O10 Na4 Na2 140.14(11) . .
O7 Na4 Na2 49.63(8) . .
O4 Na4 Na2 48.73(8) . .
O5 Na4 Na2 98.19(9) . .
O8 Na4 Na2 90.84(8) . .
C14 Na4 Na2 123.40(10) . .
O10 Na4 Na1 87.66(9) . .
O7 Na4 Na1 96.80(8) . .
O4 Na4 Na1 46.98(7) . .
O5 Na4 Na1 151.11(10) . .
O8 Na4 Na1 45.59(8) . .
C14 Na4 Na1 171.05(11) . .
Na2 Na4 Na1 57.97(5) . .
O10 Na4 Na5 46.54(9) . .
O7 Na4 Na5 144.73(10) . .
O4 Na4 Na5 47.39(8) . .
O5 Na4 Na5 111.17(10) . .
O8 Na4 Na5 83.45(9) . .
C14 Na4 Na5 110.81(10) . .
Na2 Na4 Na5 95.49(6) . .
Na1 Na4 Na5 60.61(5) . .
O10 Na4 Ni2 140.42(9) . .
O7 Na4 Ni2 37.71(6) . .
O4 Na4 Ni2 109.57(8) . .
O5 Na4 Ni2 37.61(8) . .
O8 Na4 Ni2 132.60(10) . .
C14 Na4 Ni2 52.97(9) . .
Na2 Na4 Ni2 75.17(5) . .
Na1 Na4 Ni2 131.65(6) . .
Na5 Na4 Ni2 141.85(6) . .
O10 Na4 Ni3 37.73(7) . .
O7 Na4 Ni3 136.95(8) . .
O4 Na4 Ni3 92.26(8) . .
O5 Na4 Ni3 141.75(9) . .
O8 Na4 Ni3 37.70(7) . .
C14 Na4 Ni3 117.90(10) . .
Na2 Na4 Ni3 118.59(5) . .
Na1 Na4 Ni3 60.96(4) . .
Na5 Na4 Ni3 58.36(4) . .
Ni2 Na4 Ni3 157.57(6) . .
O10 Na4 Na3 108.94(9) . 2_766
O7 Na4 Na3 79.07(8) . 2_766
O4 Na4 Na3 70.19(7) . 2_766
O5 Na4 Na3 35.64(8) . 2_766
O8 Na4 Na3 161.74(10) . 2_766
C14 Na4 Na3 58.64(9) . 2_766
Na2 Na4 Na3 74.47(5) . 2_766
Na1 Na4 Na3 116.20(6) . 2_766
Na5 Na4 Na3 87.16(5) . 2_766
Ni2 Na4 Na3 54.70(4) . 2_766
Ni3 Na4 Na3 142.89(6) . 2_766
O10 Na4 H4O 94.2(11) . .
O7 Na4 H4O 97.7(11) . .
O4 Na4 H4O 21(1) . .
O5 Na4 H4O 85.8(5) . .
O8 Na4 H4O 112.3(5) . .
C14 Na4 H4O 105(1) . .
Na2 Na4 H4O 56.3(10) . .
Na1 Na4 H4O 68(1) . .
Na5 Na4 H4O 50.1(11) . .
Ni2 Na4 H4O 97.1(9) . .
Ni3 Na4 H4O 105.2(9) . .
Na3 Na4 H4O 50.5(6) 2_766 .
O9 Na5 O10 79.20(11) . .
O9 Na5 O4 93.20(11) . .
O10 Na5 O4 92.11(12) . .
O9 Na5 O11 145.27(13) . .
O10 Na5 O11 133.79(11) . .
O4 Na5 O11 95.53(11) . .
O9 Na5 N5 98.09(13) . .
O10 Na5 N5 107.97(14) . .
O4 Na5 N5 158.45(15) . .
O11 Na5 N5 65.05(13) . .
O9 Na5 Ni3 39.65(8) . .
O10 Na5 Ni3 39.56(7) . .
O4 Na5 Ni3 94.26(8) . .
O11 Na5 Ni3 168.48(10) . .
N5 Na5 Ni3 106.14(11) . .
O9 Na5 Na1 47.42(8) . .
O10 Na5 Na1 85.45(9) . .
O4 Na5 Na1 45.83(7) . .
O11 Na5 Na1 130.17(10) . .
N5 Na5 Na1 141.03(11) . .
Ni3 Na5 Na1 61.35(4) . .
O9 Na5 Na4 87.08(10) . .
O10 Na5 Na4 45.58(8) . .
O4 Na5 Na4 46.65(8) . .
O11 Na5 Na4 122.57(9) . .
N5 Na5 Na4 151.80(12) . .
Ni3 Na5 Na4 61.48(4) . .
Na1 Na5 Na4 58.55(5) . .
O9 Na5 Na3 89.57(9) . .
O10 Na5 Na3 130.01(10) . .
O4 Na5 Na3 39.61(8) . .
O11 Na5 Na3 76.44(9) . .
N5 Na5 Na3 121.85(12) . .
Ni3 Na5 Na3 115.06(5) . .
Na1 Na5 Na3 53.74(4) . .
Na4 Na5 Na3 85.71(6) . .
O9 Na5 Na2 154.36(10) . 2_766
O10 Na5 Na2 118.30(8) . 2_766
O4 Na5 Na2 68.93(7) . 2_766
O11 Na5 Na2 30.28(8) . 2_766
N5 Na5 Na2 93.98(11) . 2_766
Ni3 Na5 Na2 153.71(6) . 2_766
Na1 Na5 Na2 111.93(6) . 2_766
Na4 Na5 Na2 92.89(5) . 2_766
Na3 Na5 Na2 64.89(4) . 2_766
O9 Na5 H4O 113.5(5) . .
O10 Na5 H4O 92.4(11) . .
O4 Na5 H4O 20.5(4) . .
O11 Na5 H4O 80.5(8) . .
N5 Na5 H4O 145.3(7) . .
Ni3 Na5 H4O 107.4(9) . .
Na1 Na5 H4O 66.2(4) . .
Na4 Na5 H4O 49.2(10) . .
Na3 Na5 H4O 48.1(9) . .
Na2 Na5 H4O 51.3(7) 2_766 .
O13 Na6 O12 162.52(12) . .
O13 Na6 O16 96.85(11) . .
O12 Na6 O16 100.04(11) . .
O13 Na6 O21 108.15(11) . .
O12 Na6 O21 75.67(11) . .
O16 Na6 O21 92.49(11) . .
O13 Na6 O14 77.68(11) . .
O12 Na6 O14 95.93(12) . .
O16 Na6 O14 96.34(10) . .
O21 Na6 O14 168.79(12) . .
O13 Na6 Na7 89.98(9) . .
O12 Na6 Na7 97.54(9) . .
O16 Na6 Na7 49.62(8) . .
O21 Na6 Na7 140.40(9) . .
O14 Na6 Na7 47.03(7) . .
O13 Na6 Na9 144.23(9) . .
O12 Na6 Na9 51.38(8) . .
O16 Na6 Na9 49.22(8) . .
O21 Na6 Na9 87.15(8) . .
O14 Na6 Na9 93.39(8) . .
Na7 Na6 Na9 60.57(5) . .
O13 Na6 Na10 107.08(10) . .
O12 Na6 Na10 87.70(10) . .
O16 Na6 Na10 48.14(8) . .
O21 Na6 Na10 44.39(7) . .
O14 Na6 Na10 144.18(8) . .
Na7 Na6 Na10 97.16(6) . .
Na9 Na6 Na10 61.54(5) . .
O13 Na6 Ni5 39.31(8) . .
O12 Na6 Ni5 133.98(10) . .
O16 Na6 Ni5 94.25(8) . .
O21 Na6 Ni5 147.36(9) . .
O14 Na6 Ni5 38.76(7) . .
Na7 Na6 Ni5 60.52(4) . .
Na9 Na6 Ni5 120.80(6) . .
Na10 Na6 Ni5 131.83(6) . .
O13 Na6 Na8 47.37(8) . .
O12 Na6 Na8 149.63(9) . .
O16 Na6 Na8 49.60(8) . .
O21 Na6 Na8 103.02(9) . .
O14 Na6 Na8 87.99(8) . .
Na7 Na6 Na8 63.70(5) . .
Na9 Na6 Na8 98.40(5) . .
Na10 Na6 Na8 72.38(5) . .
Ni5 Na6 Na8 59.52(4) . .
O13 Na6 Ni4 145.22(10) . .
O12 Na6 Ni4 37.40(8) . .
O16 Na6 Ni4 94.73(8) . .
O21 Na6 Ni4 38.50(7) . .
O14 Na6 Ni4 133.30(9) . .
Na7 Na6 Ni4 121.91(5) . .
Na9 Na6 Ni4 61.66(4) . .
Na10 Na6 Ni4 59.27(4) . .
Ni5 Na6 Ni4 168.88(6) . .
Na8 Na6 Ni4 131.59(6) . .
O14 Na7 O15 78.30(10) . .
O14 Na7 O22 132.44(13) . .
O15 Na7 O22 91.98(11) . .
O14 Na7 O16 99.14(11) . .
O15 Na7 O16 90.01(11) . .
O22 Na7 O16 127.61(12) . .
O14 Na7 O19 97.13(11) . .
O15 Na7 O19 173.20(13) . .
O22 Na7 O19 87.42(10) . .
O16 Na7 O19 95.72(11) . .
O14 Na7 C67 77.77(12) . .
O15 Na7 C67 145.73(14) . .
O22 Na7 C67 86.39(12) . .
O16 Na7 C67 117.77(13) . .
O19 Na7 C67 27.48(11) . .
O14 Na7 Na6 50.97(8) . .
O15 Na7 Na6 85.79(9) . .
O22 Na7 Na6 175.41(11) . .
O16 Na7 Na6 48.49(7) . .
O19 Na7 Na6 95.27(9) . .
C67 Na7 Na6 97.71(10) . .
O14 Na7 Na9 96.24(9) . .
O15 Na7 Na9 137.79(10) . .
O22 Na7 Na9 119.55(9) . .
O16 Na7 Na9 49.08(8) . .
O19 Na7 Na9 47.18(8) . .
C67 Na7 Na9 69.24(11) . .
Na6 Na7 Na9 60.54(5) . .
O14 Na7 Ni5 39.17(7) . .
O15 Na7 Ni5 39.17(7) . .
O22 Na7 Ni5 118.41(9) . .
O16 Na7 Ni5 94.45(7) . .
O19 Na7 Ni5 136.24(9) . .
C67 Na7 Ni5 113.98(10) . .
Na6 Na7 Ni5 61.78(4) . .
Na9 Na7 Ni5 122.04(5) . .
O14 Na7 Na8 88.10(8) . .
O15 Na7 Na8 42.09(8) . .
O22 Na7 Na8 115.19(10) . .
O16 Na7 Na8 47.94(8) . .
O19 Na7 Na8 143.57(10) . .
C67 Na7 Na8 158.31(11) . .
Na6 Na7 Na8 60.64(5) . .
Na9 Na7 Na8 96.47(6) . .
Ni5 Na7 Na8 58.91(4) . .
O14 Na7 Na8 157.04(10) . 2
O15 Na7 Na8 115.35(9) . 2
O22 Na7 Na8 67.99(8) . 2
O16 Na7 Na8 64.12(7) . 2
O19 Na7 Na8 70.66(8) . 2
C67 Na7 Na8 95.72(10) . 2
Na6 Na7 Na8 109.38(6) . 2
Na9 Na7 Na8 61.07(4) . 2
Ni5 Na7 Na8 149.52(6) . 2
Na8 Na7 Na8 90.93(5) . 2
O14 Na7 Na10 145.38(9) . 2
O15 Na7 Na10 72.95(8) . 2
O22 Na7 Na10 33.10(8) . 2
O16 Na7 Na10 99.74(8) . 2
O19 Na7 Na10 109.51(8) . 2
C67 Na7 Na10 117.45(10) . 2
Na6 Na7 Na10 142.34(7) . 2
Na9 Na7 Na10 118.00(5) . 2
Ni5 Na7 Na10 110.46(5) . 2
Na8 Na7 Na10 83.39(5) . 2
Na8 Na7 Na10 56.95(4) 2 2
O15 Na8 O17 94.42(12) . 2
O15 Na8 O13 77.83(11) . .
O17 Na8 O13 130.93(11) 2 .
O15 Na8 O18 170.16(12) . 2
O17 Na8 O18 75.86(11) 2 2
O13 Na8 O18 109.57(11) . 2
O15 Na8 O16 88.45(11) . .
O17 Na8 O16 139.12(11) 2 .
O13 Na8 O16 89.55(10) . .
O18 Na8 O16 97.90(11) 2 .
O15 Na8 Ni5 38.39(7) . .
O17 Na8 Ni5 115.51(10) 2 .
O13 Na8 Ni5 39.59(7) . .
O18 Na8 Ni5 147.98(8) 2 .
O16 Na8 Ni5 91.34(8) . .
O15 Na8 Na6 82.66(9) . .
O17 Na8 Na6 174.67(10) 2 .
O13 Na8 Na6 44.12(7) . .
O18 Na8 Na6 107.15(9) 2 .
O16 Na8 Na6 45.53(7) . .
Ni5 Na8 Na6 59.61(4) . .
O15 Na8 Ni6 131.50(10) . 2
O17 Na8 Ni6 37.15(8) 2 2
O13 Na8 Ni6 130.02(9) . 2
O18 Na8 Ni6 38.73(7) 2 2
O16 Na8 Ni6 124.24(9) . 2
Ni5 Na8 Ni6 144.42(6) . 2
Na6 Na8 Ni6 145.79(7) . 2
O15 Na8 Na7 43.41(8) . .
O17 Na8 Na7 124.54(9) 2 .
O13 Na8 Na7 81.74(8) . .
O18 Na8 Na7 142.23(9) 2 .
O16 Na8 Na7 45.05(8) . .
Ni5 Na8 Na7 57.87(4) . .
Na6 Na8 Na7 55.66(5) . .
Ni6 Na8 Na7 148.22(5) 2 .
O15 Na8 Na9 86.92(8) . 2
O17 Na8 Na9 39.12(7) 2 2
O13 Na8 Na9 161.46(10) . 2
O18 Na8 Na9 84.53(8) 2 2
O16 Na8 Na9 100.63(7) . 2
Ni5 Na8 Na9 123.87(6) . 2
Na6 Na8 Na9 144.57(6) . 2
Ni6 Na8 Na9 55.26(4) 2 2
Na7 Na8 Na9 94.47(5) . 2
O15 Na8 Na10 124.80(10) . .
O17 Na8 Na10 131.73(10) 2 .
O13 Na8 Na10 88.08(8) . .
O18 Na8 Na10 63.08(8) 2 .
O16 Na8 Na10 37.76(7) . .
Ni5 Na8 Na10 112.76(5) . .
Na6 Na8 Na10 53.20(5) . .
Ni6 Na8 Na10 98.11(5) 2 .
Na7 Na8 Na10 82.08(5) . .
Na9 Na8 Na10 109.47(5) 2 .
O15 Na8 Na7 114.51(8) . 2
O17 Na8 Na7 77.94(8) 2 2
O13 Na8 Na7 149.31(9) . 2
O18 Na8 Na7 62.50(7) 2 2
O16 Na8 Na7 64.02(7) . 2
Ni5 Na8 Na7 146.64(5) . 2
Na6 Na8 Na7 107.32(5) . 2
Ni6 Na8 Na7 64.12(4) 2 2
Na7 Na8 Na7 89.07(5) . 2
Na9 Na8 Na7 47.90(4) 2 2
Na10 Na8 Na7 61.58(4) . 2
O20 Na9 O19 166.77(13) . .
O20 Na9 O16 94.67(11) . .
O19 Na9 O16 96.97(12) . .
O20 Na9 O17 107.74(11) . .
O19 Na9 O17 74.71(10) . .
O16 Na9 O17 107.19(11) . .
O20 Na9 O12 75.31(10) . .
O19 Na9 O12 97.74(11) . .
O16 Na9 O12 93.16(10) . .
O17 Na9 O12 158.88(13) . .
O20 Na9 C74 88.34(13) . .
O19 Na9 C74 89.62(12) . .
O16 Na9 C74 127.18(12) . .
O17 Na9 C74 25.92(11) . .
O12 Na9 C74 137.87(13) . .
O20 Na9 Na6 87.96(8) . .
O19 Na9 Na6 95.26(9) . .
O16 Na9 Na6 47.60(7) . .
O17 Na9 Na6 152.41(10) . .
O12 Na9 Na6 46.06(8) . .
C74 Na9 Na6 173.24(12) . .
O20 Na9 Na7 141.05(10) . .
O19 Na9 Na7 48.97(8) . .
O16 Na9 Na7 48.56(8) . .
O17 Na9 Na7 97.06(9) . .
O12 Na9 Na7 92.19(9) . .
C74 Na9 Na7 122.23(11) . .
Na6 Na9 Na7 58.89(5) . .
O20 Na9 Na10 47.39(8) . .
O19 Na9 Na10 144.20(10) . .
O16 Na9 Na10 47.36(8) . .
O17 Na9 Na10 114.14(9) . .
O12 Na9 Na10 83.69(9) . .
C74 Na9 Na10 113.23(11) . .
Na6 Na9 Na10 60.26(5) . .
Na7 Na9 Na10 95.28(6) . .
O20 Na9 Ni6 140.52(9) . .
O19 Na9 Ni6 37.99(7) . .
O16 Na9 Ni6 111.70(8) . .
O17 Na9 Ni6 37.69(7) . .
O12 Na9 Ni6 129.04(10) . .
C74 Na9 Ni6 52.42(10) . .
Na6 Na9 Ni6 131.52(7) . .
Na7 Na9 Ni6 75.33(5) . .
Na10 Na9 Ni6 145.50(6) . .
O20 Na9 Ni4 37.72(7) . .
O19 Na9 Ni4 134.85(9) . .
O16 Na9 Ni4 93.18(8) . .
O17 Na9 Ni4 142.40(10) . .
O12 Na9 Ni4 37.66(7) . .
C74 Na9 Ni4 118.01(11) . .
Na6 Na9 Ni4 61.15(4) . .
Na7 Na9 Ni4 119.74(5) . .
Na10 Na9 Ni4 58.72(4) . .
Ni6 Na9 Ni4 153.98(6) . .
O20 Na9 Na8 112.58(9) . 2
O19 Na9 Na8 77.52(8) . 2
O16 Na9 Na8 69.91(7) . 2
O17 Na9 Na8 37.35(8) . 2
O12 Na9 Na8 161.42(9) . 2
C74 Na9 Na8 60.57(10) . 2
Na6 Na9 Na8 115.93(6) . 2
Na7 Na9 Na8 71.03(5) . 2
Na10 Na9 Na8 89.83(5) . 2
Ni6 Na9 Na8 55.67(4) . 2
Ni4 Na9 Na8 146.33(6) . 2
O20 Na9 H16O 92.5(10) . .
O19 Na9 H16O 100.6(10) . .
O16 Na9 H16O 20.0(4) . .
O17 Na9 H16O 89.1(6) . .
O12 Na9 H16O 111.9(6) . .
C74 Na9 H16O 107.3(5) . .
Na6 Na9 H16O 67.2(5) . .
Na7 Na9 H16O 57.7(9) . .
Na10 Na9 H16O 47.6(10) . .
Ni6 Na9 H16O 102.5(9) . .
Ni4 Na9 H16O 103.5(9) . .
Na8 Na9 H16O 52.7(7) 2 .
O21 Na10 O20 78.66(10) . .
O21 Na10 O16 94.51(11) . .
O20 Na10 O16 92.28(11) . .
O21 Na10 O22 142.58(12) . 2
O20 Na10 O22 137.95(11) . 2
O16 Na10 O22 91.72(11) . 2
O21 Na10 N17 99.72(13) . 2
O20 Na10 N17 106.84(14) . 2
O16 Na10 N17 158.02(14) . 2
O22 Na10 N17 66.86(13) 2 2
O21 Na10 Ni4 39.33(8) . .
O20 Na10 Ni4 39.35(6) . .
O16 Na10 Ni4 95.24(8) . .
O22 Na10 Ni4 172.59(10) 2 .
N17 Na10 Ni4 106.39(11) 2 .
O21 Na10 Na6 48.03(8) . .
O20 Na10 Na6 84.86(9) . .
O16 Na10 Na6 46.51(7) . .
O22 Na10 Na6 125.84(10) 2 .
N17 Na10 Na6 143.82(10) 2 .
Ni4 Na10 Na6 61.37(4) . .
O21 Na10 Na9 86.93(9) . .
O20 Na10 Na9 45.06(8) . .
O16 Na10 Na9 47.29(8) . .
O22 Na10 Na9 122.87(9) 2 .
N17 Na10 Na9 149.57(11) 2 .
Ni4 Na10 Na9 61.27(4) . .
Na6 Na10 Na9 58.20(5) . .
O21 Na10 Na8 90.67(9) . .
O20 Na10 Na8 130.04(10) . .
O16 Na10 Na8 39.54(7) . .
O22 Na10 Na8 71.41(9) 2 .
N17 Na10 Na8 123.10(11) 2 .
Ni4 Na10 Na8 115.75(5) . .
Na6 Na10 Na8 54.43(5) . .
Na9 Na10 Na8 86.16(5) . .
O21 Na10 Na7 152.13(10) . 2
O20 Na10 Na7 118.03(8) . 2
O16 Na10 Na7 64.37(7) . 2
O22 Na10 Na7 32.41(7) 2 2
N17 Na10 Na7 96.36(11) 2 2
Ni4 Na10 Na7 151.70(6) . 2
Na6 Na10 Na7 108.27(6) . 2
Na9 Na10 Na7 90.64(5) . 2
Na8 Na10 Na7 61.47(4) . 2
O21 Na10 H16O 115.4(4) . .
O20 Na10 H16O 94.0(11) . .
O16 Na10 H16O 21.0(3) . .
O22 Na10 H16O 76.5(8) 2 .
N17 Na10 H16O 142.2(6) 2 .
Ni4 Na10 H16O 109.6(9) . .
Na6 Na10 H16O 67.5(4) . .
Na9 Na10 H16O 51.5(10) . .
Na8 Na10 H16O 47.3(10) . .
Na7 Na10 H16O 45.8(7) 2 .
C55 O1 Ni1 111.2(3) . .
C55 O1 Na1 143.6(3) . .
Ni1 O1 Na1 97.29(12) . .
C55 O1 Na3 115.0(3) . .
Ni1 O1 Na3 91.67(10) . .
Na1 O1 Na3 85.16(10) . .
C49 O2 Ni1 113.4(2) . .
C49 O2 Na2 139.3(3) . .
Ni1 O2 Na2 96.53(11) . .
C49 O2 Na1 121.1(2) . .
Ni1 O2 Na1 94.13(12) . .
Na2 O2 Na1 81.25(10) . .
C43 O3 Ni1 112.5(2) . .
C43 O3 Na3 128.9(3) . .
Ni1 O3 Na3 98.32(12) . .
C43 O3 Na2 121.9(3) . .
Ni1 O3 Na2 94.89(12) . .
Na3 O3 Na2 93.38(12) . .
Na1 O4 Na2 81.03(10) . .
Na1 O4 Na4 85.01(10) . .
Na2 O4 Na4 82.49(11) . .
Na1 O4 Na5 86.60(10) . .
Na2 O4 Na5 163.73(13) . .
Na4 O4 Na5 85.96(11) . .
Na1 O4 Na3 83.99(9) . .
Na2 O4 Na3 87.61(10) . .
Na4 O4 Na3 166.21(13) . .
Na5 O4 Na3 101.63(12) . .
Na1 O4 H4O 171(3) . .
Na2 O4 H4O 103(3) . .
Na4 O4 H4O 88(3) . .
Na5 O4 H4O 88(3) . .
Na3 O4 H4O 104(3) . .
C14 O5 Ni2 111.4(3) . .
C14 O5 Na3 132.8(2) . 2_766
Ni2 O5 Na3 98.36(12) . 2_766
C14 O5 Na4 105.2(2) . .
Ni2 O5 Na4 96.03(11) . .
Na3 O5 Na4 107.11(13) 2_766 .
C1 O6 Ni2 114.3(2) . .
C1 O6 Na3 112.6(3) . 2_766
Ni2 O6 Na3 94.28(11) . 2_766
C7 O7 Ni2 113.4(3) . .
C7 O7 Na4 137.1(3) . .
Ni2 O7 Na4 96.45(12) . .
C7 O7 Na2 103.8(3) . .
Ni2 O7 Na2 123.89(13) . .
Na4 O7 Na2 81.79(11) . .
C38 O8 Ni3 114.8(3) . .
C38 O8 Na1 142.9(3) . .
Ni3 O8 Na1 99.36(14) . .
C38 O8 Na4 106.0(3) . .
Ni3 O8 Na4 94.34(11) . .
Na1 O8 Na4 84.20(10) . .
C31 O9 Ni3 113.7(3) . .
C31 O9 Na5 138.3(3) . .
Ni3 O9 Na5 96.71(11) . .
C31 O9 Na1 114.2(3) . .
Ni3 O9 Na1 95.08(13) . .
Na5 O9 Na1 89.46(11) . .
C19 O10 Ni3 111.0(2) . .
C19 O10 Na4 135.3(3) . .
Ni3 O10 Na4 97.95(12) . .
C19 O10 Na5 122.4(3) . .
Ni3 O10 Na5 92.79(12) . .
Na4 O10 Na5 87.88(11) . .
C25 O11 Na2 115.0(3) . 2_766
C25 O11 Na5 122.2(3) . .
Na2 O11 Na5 117.64(15) 2_766 .
C115 O12 Ni4 114.6(3) . .
C115 O12 Na6 144.6(3) . .
Ni4 O12 Na6 99.13(14) . .
C115 O12 Na9 104.8(2) . .
Ni4 O12 Na9 93.68(12) . .
Na6 O12 Na9 82.56(11) . .
C110 O13 Ni5 110.7(3) . .
C110 O13 Na6 140.6(3) . .
Ni5 O13 Na6 96.17(11) . .
C110 O13 Na8 117.5(3) . .
Ni5 O13 Na8 92.22(10) . .
Na6 O13 Na8 88.51(10) . .
C103 O14 Ni5 113.0(2) . .
C103 O14 Na7 140.3(2) . .
Ni5 O14 Na7 95.23(12) . .
C103 O14 Na6 121.9(3) . .
Ni5 O14 Na6 92.49(11) . .
Na7 O14 Na6 82.00(10) . .
C91 O15 Ni5 110.9(2) . .
C91 O15 Na8 128.7(3) . .
Ni5 O15 Na8 97.61(12) . .
C91 O15 Na7 123.4(2) . .
Ni5 O15 Na7 94.38(12) . .
Na8 O15 Na7 94.50(12) . .
Na6 O16 Na7 81.90(10) . .
Na6 O16 Na9 83.18(10) . .
Na7 O16 Na9 82.36(11) . .
Na6 O16 Na10 85.35(10) . .
Na7 O16 Na10 163.23(14) . .
Na9 O16 Na10 85.35(11) . .
Na6 O16 Na8 84.87(9) . .
Na7 O16 Na8 87.02(11) . .
Na9 O16 Na8 165.00(14) . .
Na10 O16 Na8 102.70(11) . .
Na6 O16 H16O 166(3) . .
Na7 O16 H16O 110(3) . .
Na9 O16 H16O 92(3) . .
Na10 O16 H16O 82(3) . .
Na8 O16 H16O 102(3) . .
C74 O17 Ni6 110.0(3) . .
C74 O17 Na8 136.7(3) . 2
Ni6 O17 Na8 98.60(13) . 2
C74 O17 Na9 105.5(2) . .
Ni6 O17 Na9 95.01(11) . .
Na8 O17 Na9 103.54(12) 2 .
C61 O18 Ni6 113.7(2) . .
C61 O18 Na8 115.0(3) . 2
Ni6 O18 Na8 94.31(12) . 2
C67 O19 Ni6 113.7(3) . .
C67 O19 Na9 137.5(3) . .
Ni6 O19 Na9 97.15(13) . .
C67 O19 Na7 99.9(3) . .
Ni6 O19 Na7 125.08(14) . .
Na9 O19 Na7 83.84(11) . .
C85 O20 Ni4 109.9(2) . .
C85 O20 Na9 136.6(2) . .
Ni4 O20 Na9 98.49(13) . .
C85 O20 Na10 122.0(3) . .
Ni4 O20 Na10 92.42(10) . .
Na9 O20 Na10 87.55(11) . .
C79 O21 Ni4 114.9(3) . .
C79 O21 Na10 136.3(3) . .
Ni4 O21 Na10 96.55(11) . .
C79 O21 Na6 117.2(3) . .
Ni4 O21 Na6 94.88(12) . .
Na10 O21 Na6 87.58(10) . .
C97 O22 Na7 115.0(2) . .
C97 O22 Na10 121.5(3) . 2
Na7 O22 Na10 114.50(13) . 2
C3 N1 C2 117.1(4) . .
C3 N1 Ni2 128.7(3) . .
C2 N1 Ni2 113.1(3) . .
C8 N2 C9 118.6(4) . .
C8 N2 Ni2 111.2(3) . .
C9 N2 Ni2 129.1(3) . .
C18 N3 C13 120.8(4) . .
C18 N3 Ni2 128.2(4) . .
C13 N3 Ni2 110.3(3) . .
C20 N4 C21 118.8(5) . .
C20 N4 Ni3 110.6(3) . .
C21 N4 Ni3 130.4(4) . .
C26 N5 C27 116.4(5) . .
C26 N5 Na5 119.5(3) . .
C27 N5 Na5 122.0(4) . .
C32 N6 C33 117.8(4) . .
C32 N6 Ni3 113.3(3) . .
C33 N6 Ni3 128.8(4) . .
C42 N7 C37 114.5(6) . .
C42 N7 Ni3 133.0(5) . .
C37 N7 Ni3 112.5(4) . .
C44 N8 C45 119.0(4) . .
C44 N8 Ni1 110.8(3) . .
C45 N8 Ni1 130.1(3) . .
C50 N9 C51 117.9(4) . .
C50 N9 Ni1 113.1(3) . .
C51 N9 Ni1 128.7(3) . .
C56 N10 C57 117.2(4) . .
C56 N10 Ni1 112.8(3) . .
C57 N10 Ni1 129.8(4) . .
C62 N11 C63 118.2(4) . .
C62 N11 Ni6 113.6(3) . .
C63 N11 Ni6 127.9(3) . .
C68 N12 C69 116.1(4) . .
C68 N12 Ni6 112.9(3) . .
C69 N12 Ni6 131.0(3) . .
C73 N13 C78 117.8(4) . .
C73 N13 Ni6 111.4(3) . .
C78 N13 Ni6 130.3(4) . .
C80 N14 C81 118.0(4) . .
C80 N14 Ni4 113.1(3) . .
C81 N14 Ni4 128.7(4) . .
C87 N15 C86 119.2(4) . .
C87 N15 Ni4 129.6(3) . .
C86 N15 Ni4 110.7(3) . .
C93 N16 C92 119.2(4) . .
C93 N16 Ni5 130.0(3) . .
C92 N16 Ni5 110.8(3) . .
C99 N17 C98 116.5(5) . .
C99 N17 Na10 124.3(4) . 2
C98 N17 Na10 118.7(3) . 2
C104 N18 C105 118.2(4) . .
C104 N18 Ni5 111.3(2) . .
C105 N18 Ni5 130.4(3) . .
C109 N19 C114 119.9(4) . .
C109 N19 Ni5 111.4(3) . .
C114 N19 Ni5 128.6(3) . .
C116 N20 C117 116.8(5) . .
C116 N20 Ni4 112.4(4) . .
C117 N20 Ni4 129.9(4) . .
O6 C1 C2 112.5(4) . .
O6 C1 H1A 109.1 . .
C2 C1 H1A 109.1 . .
O6 C1 H1B 109.1 . .
C2 C1 H1B 109.1 . .
H1A C1 H1B 107.8 . .
N1 C2 C6 124.4(4) . .
N1 C2 C1 116.0(4) . .
C6 C2 C1 119.6(4) . .
N1 C3 C4 123.8(5) . .
N1 C3 H3 118.1 . .
C4 C3 H3 118.1 . .
C3 C4 C5 118.6(5) . .
C3 C4 H4 120.7 . .
C5 C4 H4 120.7 . .
C6 C5 C4 118.6(5) . .
C6 C5 H5 120.7 . .
C4 C5 H5 120.7 . .
C5 C6 C2 117.4(5) . .
C5 C6 H6 121.3 . .
C2 C6 H6 121.3 . .
O7 C7 C8 115.9(4) . .
O7 C7 Na2 50.2(2) . .
C8 C7 Na2 132.0(3) . .
O7 C7 H7A 108.3 . .
C8 C7 H7A 108.3 . .
Na2 C7 H7A 119.7 . .
O7 C7 H7B 108.3 . .
C8 C7 H7B 108.3 . .
Na2 C7 H7B 58.2 . .
H7A C7 H7B 107.4 . .
N2 C8 C12 121.2(5) . .
N2 C8 C7 116.0(4) . .
C12 C8 C7 122.8(4) . .
C10 C9 N2 122.4(5) . .
C10 C9 H9 118.8 . .
N2 C9 H9 118.8 . .
C9 C10 C11 118.4(5) . .
C9 C10 H10 120.8 . .
C11 C10 H10 120.8 . .
C12 C11 C10 119.4(6) . .
C12 C11 H11 120.3 . .
C10 C11 H11 120.3 . .
C11 C12 C8 119.9(5) . .
C11 C12 H12 120.0 . .
C8 C12 H12 120.0 . .
N3 C13 C15 120.0(5) . .
N3 C13 C14 115.8(4) . .
C15 C13 C14 124.2(5) . .
O5 C14 C13 112.3(4) . .
O5 C14 Na4 48.76(17) . .
C13 C14 Na4 88.7(2) . .
O5 C14 H14A 109.2 . .
C13 C14 H14A 109.2 . .
Na4 C14 H14A 156.8 . .
O5 C14 H14B 109.2 . .
C13 C14 H14B 109.2 . .
Na4 C14 H14B 78.5 . .
H14A C14 H14B 107.9 . .
C13 C15 C17 121.5(5) . .
C13 C15 H15 119.3 . .
C17 C15 H15 119.3 . .
C17 C16 C18 120.0(5) . .
C17 C16 H16 120.0 . .
C18 C16 H16 120.0 . .
C16 C17 C15 117.7(5) . .
C16 C17 H17 121.2 . .
C15 C17 H17 121.2 . .
N3 C18 C16 120.1(5) . .
N3 C18 H18 120.0 . .
C16 C18 H18 120.0 . .
O10 C19 C20 112.3(4) . .
O10 C19 H19A 109.2 . .
C20 C19 H19A 109.2 . .
O10 C19 H19B 109.2 . .
C20 C19 H19B 109.2 . .
H19A C19 H19B 107.9 . .
N4 C20 C24 120.6(5) . .
N4 C20 C19 116.1(4) . .
C24 C20 C19 123.2(4) . .
N4 C21 C22 122.2(5) . .
N4 C21 H21 118.9 . .
C22 C21 H21 118.9 . .
C23 C22 C21 119.6(5) . .
C23 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
C22 C23 C24 119.1(6) . .
C22 C23 H23 120.5 . .
C24 C23 H23 120.5 . .
C23 C24 C20 119.7(5) . .
C23 C24 H24 120.1 . .
C20 C24 H24 120.1 . .
O11 C25 C26 115.0(4) . .
O11 C25 H25A 108.5 . .
C26 C25 H25A 108.5 . .
O11 C25 H25B 108.5 . .
C26 C25 H25B 108.5 . .
H25A C25 H25B 107.5 . .
N5 C26 C30 121.3(5) . .
N5 C26 C25 116.1(5) . .
C30 C26 C25 122.5(5) . .
N5 C27 C28 124.9(6) . .
N5 C27 H27 117.5 . .
C28 C27 H27 117.5 . .
C29 C28 C27 118.1(6) . .
C29 C28 H28 121.0 . .
C27 C28 H28 121.0 . .
C28 C29 C30 118.2(6) . .
C28 C29 H29 120.9 . .
C30 C29 H29 120.9 . .
C29 C30 C26 121.0(6) . .
C29 C30 H30 119.5 . .
C26 C30 H30 119.5 . .
O9 C31 C32 113.5(4) . .
O9 C31 H31A 108.9 . .
C32 C31 H31A 108.9 . .
O9 C31 H31B 108.9 . .
C32 C31 H31B 108.9 . .
H31A C31 H31B 107.7 . .
N6 C32 C36 122.5(5) . .
N6 C32 C31 116.4(4) . .
C36 C32 C31 121.2(5) . .
N6 C33 C34 124.6(6) . .
N6 C33 H33 117.7 . .
C34 C33 H33 117.7 . .
C35 C34 C33 116.5(5) . .
C35 C34 H34 121.8 . .
C33 C34 H34 121.8 . .
C34 C35 C36 121.3(5) . .
C34 C35 H35 119.3 . .
C36 C35 H35 119.3 . .
C35 C36 C32 117.3(5) . .
C35 C36 H36 121.4 . .
C32 C36 H36 121.4 . .
N7 C37 C39 122.9(6) . .
N7 C37 C38 115.5(5) . .
C39 C37 C38 121.6(7) . .
O8 C38 C37 114.4(5) . .
O8 C38 H38A 108.7 . .
C37 C38 H38A 108.7 . .
O8 C38 H38B 108.7 . .
C37 C38 H38B 108.7 . .
H38A C38 H38B 107.6 . .
C37 C39 C41 119.8(7) . .
C37 C39 H39 120.1 . .
C41 C39 H39 120.1 . .
C42 C40 C41 118.0(8) . .
C42 C40 H40 121.0 . .
C41 C40 H40 121.0 . .
C39 C41 C40 117.3(7) . .
C39 C41 H41 121.4 . .
C40 C41 H41 121.4 . .
C40 C42 N7 127.5(7) . .
C40 C42 H42 116.3 . .
N7 C42 H42 116.3 . .
O3 C43 C44 112.0(4) . .
O3 C43 H43A 109.2 . .
C44 C43 H43A 109.2 . .
O3 C43 H43B 109.2 . .
C44 C43 H43B 109.2 . .
H43A C43 H43B 107.9 . .
N8 C44 C48 121.3(4) . .
N8 C44 C43 116.2(4) . .
C48 C44 C43 122.5(4) . .
N8 C45 C46 122.4(5) . .
N8 C45 H45 118.8 . .
C46 C45 H45 118.8 . .
C47 C46 C45 119.0(6) . .
C47 C46 H46 120.5 . .
C45 C46 H46 120.5 . .
C46 C47 C48 118.4(6) . .
C46 C47 H47 120.8 . .
C48 C47 H47 120.8 . .
C47 C48 C44 119.7(5) . .
C47 C48 H48 120.2 . .
C44 C48 H48 120.2 . .
O2 C49 C50 113.9(4) . .
O2 C49 H49A 108.8 . .
C50 C49 H49A 108.8 . .
O2 C49 H49B 108.8 . .
C50 C49 H49B 108.8 . .
H49A C49 H49B 107.7 . .
N9 C50 C54 122.2(4) . .
N9 C50 C49 115.1(4) . .
C54 C50 C49 122.7(5) . .
N9 C51 C52 123.7(5) . .
N9 C51 H51 118.2 . .
C52 C51 H51 118.2 . .
C51 C52 C53 117.1(4) . .
C51 C52 H52 121.4 . .
C53 C52 H52 121.4 . .
C54 C53 C52 119.4(4) . .
C54 C53 H53 120.3 . .
C52 C53 H53 120.3 . .
C50 C54 C53 119.7(5) . .
C50 C54 H54 120.2 . .
C53 C54 H54 120.2 . .
O1 C55 C56 112.8(4) . .
O1 C55 H55A 109.0 . .
C56 C55 H55A 109.0 . .
O1 C55 H55B 109.0 . .
C56 C55 H55B 109.0 . .
H55A C55 H55B 107.8 . .
N10 C56 C60 121.8(5) . .
N10 C56 C55 115.8(4) . .
C60 C56 C55 122.3(5) . .
N10 C57 C58 124.7(5) . .
N10 C57 H57 117.7 . .
C58 C57 H57 117.7 . .
C59 C58 C57 116.5(6) . .
C59 C58 H58 121.7 . .
C57 C58 H58 121.7 . .
C60 C59 C58 120.3(6) . .
C60 C59 H59 119.8 . .
C58 C59 H59 119.8 . .
C59 C60 C56 119.4(6) . .
C59 C60 H60 120.3 . .
C56 C60 H60 120.3 . .
O18 C61 C62 112.9(4) . .
O18 C61 H61A 109.0 . .
C62 C61 H61A 109.0 . .
O18 C61 H61B 109.0 . .
C62 C61 H61B 109.0 . .
H61A C61 H61B 107.8 . .
N11 C62 C66 121.4(4) . .
N11 C62 C61 115.8(4) . .
C66 C62 C61 122.7(4) . .
N11 C63 C64 123.6(5) . .
N11 C63 H63 118.2 . .
C64 C63 H63 118.2 . .
C65 C64 C63 118.0(5) . .
C65 C64 H64 121.0 . .
C63 C64 H64 121.0 . .
C64 C65 C66 120.4(5) . .
C64 C65 H65 119.8 . .
C66 C65 H65 119.8 . .
C62 C66 C65 118.3(5) . .
C62 C66 H66 120.8 . .
C65 C66 H66 120.8 . .
O19 C67 C68 115.2(4) . .
O19 C67 Na7 52.6(2) . .
C68 C67 Na7 128.2(3) . .
O19 C67 H67A 108.5 . .
C68 C67 H67A 108.5 . .
Na7 C67 H67A 55.8 . .
O19 C67 H67B 108.5 . .
C68 C67 H67B 108.5 . .
Na7 C67 H67B 123.2 . .
H67A C67 H67B 107.5 . .
N12 C68 C72 121.6(4) . .
N12 C68 C67 115.3(4) . .
C72 C68 C67 123.1(4) . .
C70 C69 N12 124.1(5) . .
C70 C69 H69 117.9 . .
N12 C69 H69 117.9 . .
C69 C70 C71 120.1(5) . .
C69 C70 H70 119.9 . .
C71 C70 H70 119.9 . .
C72 C71 C70 117.8(5) . .
C72 C71 H71 121.1 . .
C70 C71 H71 121.1 . .
C71 C72 C68 120.2(5) . .
C71 C72 H72 119.9 . .
C68 C72 H72 119.9 . .
N13 C73 C75 121.1(5) . .
N13 C73 C74 114.9(4) . .
C75 C73 C74 124.0(5) . .
O17 C74 C73 110.9(4) . .
O17 C74 Na9 48.61(18) . .
C73 C74 Na9 84.3(2) . .
O17 C74 H74A 109.5 . .
C73 C74 H74A 109.5 . .
Na9 C74 H74A 82.0 . .
O17 C74 H74B 109.5 . .
C73 C74 H74B 109.5 . .
Na9 C74 H74B 158.0 . .
H74A C74 H74B 108.0 . .
C76 C75 C73 120.5(6) . .
C76 C75 H75 119.8 . .
C73 C75 H75 119.8 . .
C75 C76 C77 118.5(6) . .
C75 C76 H76 120.7 . .
C77 C76 H76 120.7 . .
C76 C77 C78 118.6(5) . .
C76 C77 H77 120.7 . .
C78 C77 H77 120.7 . .
N13 C78 C77 123.4(5) . .
N13 C78 H78 118.3 . .
C77 C78 H78 118.3 . .
O21 C79 C80 112.1(4) . .
O21 C79 H79A 109.2 . .
C80 C79 H79A 109.2 . .
O21 C79 H79B 109.2 . .
C80 C79 H79B 109.2 . .
H79A C79 H79B 107.9 . .
N14 C80 C84 123.1(5) . .
N14 C80 C79 116.4(4) . .
C84 C80 C79 120.5(5) . .
N14 C81 C82 123.3(5) . .
N14 C81 H81 118.4 . .
C82 C81 H81 118.4 . .
C81 C82 C83 118.3(5) . .
C81 C82 H82 120.9 . .
C83 C82 H82 120.9 . .
C84 C83 C82 119.4(5) . .
C84 C83 H83 120.3 . .
C82 C83 H83 120.3 . .
C83 C84 C80 118.0(5) . .
C83 C84 H84 121.0 . .
C80 C84 H84 121.0 . .
O20 C85 C86 113.6(4) . .
O20 C85 H85A 108.9 . .
C86 C85 H85A 108.9 . .
O20 C85 H85B 108.9 . .
C86 C85 H85B 108.9 . .
H85A C85 H85B 107.7 . .
N15 C86 C90 121.8(4) . .
N15 C86 C85 115.9(4) . .
C90 C86 C85 122.2(4) . .
N15 C87 C88 122.4(5) . .
N15 C87 H87 118.8 . .
C88 C87 H87 118.8 . .
C89 C88 C87 118.2(5) . .
C89 C88 H88 120.9 . .
C87 C88 H88 120.9 . .
C88 C89 C90 119.3(5) . .
C88 C89 H89 120.3 . .
C90 C89 H89 120.3 . .
C86 C90 C89 119.1(4) . .
C86 C90 H90 120.4 . .
C89 C90 H90 120.4 . .
O15 C91 C92 112.0(4) . .
O15 C91 H91A 109.2 . .
C92 C91 H91A 109.2 . .
O15 C91 H91B 109.2 . .
C92 C91 H91B 109.2 . .
H91A C91 H91B 107.9 . .
N16 C92 C96 121.2(5) . .
N16 C92 C91 115.0(4) . .
C96 C92 C91 123.8(4) . .
N16 C93 C94 122.9(5) . .
N16 C93 H93 118.6 . .
C94 C93 H93 118.6 . .
C93 C94 C95 117.4(5) . .
C93 C94 H94 121.3 . .
C95 C94 H94 121.3 . .
C96 C95 C94 118.6(5) . .
C96 C95 H95 120.7 . .
C94 C95 H95 120.7 . .
C95 C96 C92 120.6(5) . .
C95 C96 H96 119.7 . .
C92 C96 H96 119.7 . .
O22 C97 C98 115.3(4) . .
O22 C97 H97A 108.4 . .
C98 C97 H97A 108.4 . .
O22 C97 H97B 108.4 . .
C98 C97 H97B 108.4 . .
H97A C97 H97B 107.5 . .
N17 C98 C102 123.1(5) . .
N17 C98 C97 116.7(5) . .
C102 C98 C97 120.3(5) . .
N17 C99 C100 124.4(6) . .
N17 C99 H99 117.8 . .
C100 C99 H99 117.8 . .
C101 C100 C99 117.8(6) . .
C101 C100 H100 121.1 . .
C99 C100 H100 121.1 . .
C100 C101 C102 119.0(6) . .
C100 C101 H101 120.5 . .
C102 C101 H101 120.5 . .
C98 C102 C101 119.2(6) . .
C98 C102 H102 120.4 . .
C101 C102 H102 120.4 . .
O14 C103 C104 111.7(4) . .
O14 C103 H10A 109.3 . .
C104 C103 H10A 109.3 . .
O14 C103 H10B 109.3 . .
C104 C103 H10B 109.3 . .
H10A C103 H10B 107.9 . .
N18 C104 C108 122.7(4) . .
N18 C104 C103 117.3(4) . .
C108 C104 C103 120.0(4) . .
N18 C105 C106 123.7(4) . .
N18 C105 H105 118.1 . .
C106 C105 H105 118.1 . .
C107 C106 C105 117.8(4) . .
C107 C106 H106 121.1 . .
C105 C106 H106 121.1 . .
C106 C107 C108 121.3(4) . .
C106 C107 H107 119.3 . .
C108 C107 H107 119.3 . .
C107 C108 C104 116.2(5) . .
C107 C108 H108 121.9 . .
C104 C108 H108 121.9 . .
N19 C109 C111 121.3(5) . .
N19 C109 C110 116.6(4) . .
C111 C109 C110 122.1(5) . .
O13 C110 C109 111.6(4) . .
O13 C110 H11A 109.3 . .
C109 C110 H11A 109.3 . .
O13 C110 H11B 109.3 . .
C109 C110 H11B 109.3 . .
H11A C110 H11B 108.0 . .
C112 C111 C109 119.5(5) . .
C112 C111 H111 120.2 . .
C109 C111 H111 120.2 . .
C111 C112 C113 119.3(6) . .
C111 C112 H112 120.3 . .
C113 C112 H112 120.3 . .
C112 C113 C114 118.5(6) . .
C112 C113 H113 120.8 . .
C114 C113 H113 120.8 . .
N19 C114 C113 121.5(5) . .
N19 C114 H114 119.3 . .
C113 C114 H114 119.3 . .
O12 C115 C116 114.9(4) . .
O12 C115 H11C 108.5 . .
C116 C115 H11C 108.5 . .
O12 C115 H11D 108.5 . .
C116 C115 H11D 108.5 . .
H11C C115 H11D 107.5 . .
N20 C116 C120 124.6(5) . .
N20 C116 C115 116.3(5) . .
C120 C116 C115 119.0(5) . .
N20 C117 C118 122.1(6) . .
N20 C117 H117 119.0 . .
C118 C117 H117 119.0 . .
C117 C118 C119 118.7(6) . .
C117 C118 H118 120.6 . .
C119 C118 H118 120.6 . .
C120 C119 C118 120.1(6) . .
C120 C119 H119 119.9 . .
C118 C119 H119 119.9 . .
C119 C120 C116 117.6(6) . .
C119 C120 H120 121.2 . .
C116 C120 H120 121.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O2 2.021(3) .
Ni1 O3 2.024(2) .
Ni1 O1 2.058(3) .
Ni1 N9 2.108(3) .
Ni1 N10 2.118(4) .
Ni1 N8 2.155(4) .
Ni1 Na2 3.2157(16) .
Ni1 Na3 3.2465(16) .
Ni1 Na1 3.2638(17) .
Ni2 O5 2.019(3) .
Ni2 O7 2.025(3) .
Ni2 O6 2.062(3) .
Ni2 N2 2.119(4) .
Ni2 N1 2.147(3) .
Ni2 N3 2.156(4) .
Ni2 Na3 3.2772(18) 2_766
Ni2 Na4 3.2900(17) .
Ni3 O8 2.027(3) .
Ni3 O10 2.042(3) .
Ni3 O9 2.058(3) .
Ni3 N7 2.099(5) .
Ni3 N6 2.115(3) .
Ni3 N4 2.136(4) .
Ni3 Na5 3.2029(18) .
Ni3 Na1 3.2952(17) .
Ni3 Na4 3.3054(17) .
Ni4 O12 2.018(3) .
Ni4 O20 2.038(3) .
Ni4 O21 2.049(3) .
Ni4 N14 2.110(3) .
Ni4 N20 2.130(4) .
Ni4 N15 2.137(4) .
Ni4 Na10 3.2122(18) .
Ni4 Na6 3.2798(17) .
Ni4 Na9 3.2956(16) .
Ni5 O15 2.019(3) .
Ni5 O14 2.021(3) .
Ni5 O13 2.055(3) .
Ni5 N18 2.104(3) .
Ni5 N19 2.129(4) .
Ni5 N16 2.156(4) .
Ni5 Na7 3.1864(15) .
Ni5 Na8 3.2223(17) .
Ni5 Na6 3.2253(18) .
Ni6 O17 2.005(3) .
Ni6 O19 2.026(2) .
Ni6 O18 2.059(3) .
Ni6 N12 2.107(4) .
Ni6 N13 2.123(4) .
Ni6 N11 2.129(3) .
Ni6 Na9 3.2661(16) .
Ni6 Na8 3.2824(18) 2
Na1 O1 2.285(3) .
Na1 O8 2.289(3) .
Na1 O4 2.339(3) .
Na1 O9 2.397(3) .
Na1 O2 2.421(3) .
Na2 O2 2.282(3) .
Na2 O11 2.320(3) 2_766
Na2 O3 2.332(3) .
Na2 O4 2.377(3) .
Na2 O7 2.413(3) .
Na2 C7 3.053(6) .
Na3 O3 2.262(3) .
Na3 O5 2.304(3) 2_766
Na3 O6 2.398(3) 2_766
Na3 O1 2.451(3) .
Na3 O4 2.453(3) .
Na3 Ni2 3.2772(18) 2_766
Na4 O10 2.332(3) .
Na4 O7 2.375(3) .
Na4 O4 2.379(3) .
Na4 O5 2.394(3) .
Na4 O8 2.462(3) .
Na4 C14 3.073(5) .
Na4 H4O 2.50(4) .
Na5 O9 2.225(3) .
Na5 O10 2.370(4) .
Na5 O4 2.408(3) .
Na5 O11 2.444(4) .
Na5 N5 2.548(5) .
Na5 H4O 2.54(5) .
Na6 O13 2.275(3) .
Na6 O12 2.285(3) .
Na6 O16 2.340(3) .
Na6 O21 2.392(3) .
Na6 O14 2.427(3) .
Na7 O14 2.286(3) .
Na7 O15 2.316(3) .
Na7 O22 2.365(3) .
Na7 O16 2.381(3) .
Na7 O19 2.388(3) .
Na7 C67 2.960(5) .
Na8 O15 2.258(3) .
Na8 O17 2.316(3) 2
Na8 O13 2.404(3) .
Na8 O18 2.406(3) 2
Na8 O16 2.497(3) .
Na8 Ni6 3.2823(18) 2
Na9 O20 2.306(3) .
Na9 O19 2.322(3) .
Na9 O16 2.400(3) .
Na9 O17 2.409(3) .
Na9 O12 2.479(3) .
Na9 C74 3.095(5) .
Na9 H16O 2.58(4) .
Na10 O21 2.251(3) .
Na10 O20 2.398(3) .
Na10 O16 2.402(3) .
Na10 O22 2.410(3) 2
Na10 N17 2.527(4) 2
Na10 H16O 2.44(5) .
O1 C55 1.381(5) .
O2 C49 1.384(5) .
O3 C43 1.369(5) .
O4 H4O 0.90(4) .
O5 C14 1.397(5) .
O5 Na3 2.304(3) 2_766
O6 C1 1.396(4) .
O6 Na3 2.398(3) 2_766
O7 C7 1.382(5) .
O8 C38 1.370(6) .
O9 C31 1.387(5) .
O10 C19 1.379(5) .
O11 C25 1.395(6) .
O11 Na2 2.320(3) 2_766
O12 C115 1.386(5) .
O13 C110 1.374(4) .
O14 C103 1.383(5) .
O15 C91 1.389(5) .
O16 H16O 0.883(10) .
O17 C74 1.404(5) .
O17 Na8 2.316(3) 2
O18 C61 1.391(4) .
O18 Na8 2.406(3) 2
O19 C67 1.386(5) .
O20 C85 1.390(5) .
O21 C79 1.367(4) .
O22 C97 1.403(5) .
O22 Na10 2.410(3) 2
N1 C3 1.319(5) .
N1 C2 1.337(5) .
N2 C8 1.363(5) .
N2 C9 1.367(6) .
N3 C18 1.339(6) .
N3 C13 1.357(6) .
N4 C20 1.351(5) .
N4 C21 1.361(6) .
N5 C26 1.334(6) .
N5 C27 1.349(6) .
N6 C32 1.336(6) .
N6 C33 1.331(6) .
N7 C42 1.352(6) .
N7 C37 1.370(7) .
N8 C44 1.332(5) .
N8 C45 1.332(6) .
N9 C50 1.338(5) .
N9 C51 1.360(5) .
N10 C56 1.318(6) .
N10 C57 1.344(6) .
N11 C62 1.341(5) .
N11 C63 1.359(5) .
N12 C68 1.354(5) .
N12 C69 1.369(5) .
N13 C73 1.333(6) .
N13 C78 1.348(6) .
N14 C80 1.330(6) .
N14 C81 1.352(6) .
N15 C87 1.335(5) .
N15 C86 1.339(5) .
N16 C93 1.350(6) .
N16 C92 1.353(5) .
N17 C99 1.342(6) .
N17 C98 1.350(6) .
N17 Na10 2.527(4) 2
N18 C104 1.328(5) .
N18 C105 1.351(5) .
N19 C109 1.321(5) .
N19 C114 1.348(6) .
N20 C116 1.319(6) .
N20 C117 1.353(6) .
C1 C2 1.527(6) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C6 1.385(6) .
C3 C4 1.370(6) .
C3 H3 0.9500 .
C4 C5 1.402(7) .
C4 H4 0.9500 .
C5 C6 1.381(7) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.490(6) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C12 1.382(7) .
C9 C10 1.358(7) .
C9 H9 0.9500 .
C10 C11 1.420(7) .
C10 H10 0.9500 .
C11 C12 1.361(7) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C15 1.372(6) .
C13 C14 1.492(6) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C17 1.389(7) .
C15 H15 0.9500 .
C16 C17 1.376(7) .
C16 C18 1.416(7) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.525(6) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C24 1.411(7) .
C21 C22 1.377(7) .
C21 H21 0.9500 .
C22 C23 1.375(7) .
C22 H22 0.9500 .
C23 C24 1.377(7) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.502(6) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C30 1.388(7) .
C27 C28 1.376(8) .
C27 H27 0.9500 .
C28 C29 1.358(8) .
C28 H28 0.9500 .
C29 C30 1.373(7) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.519(6) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C36 1.393(6) .
C33 C34 1.374(6) .
C33 H33 0.9500 .
C34 C35 1.373(7) .
C34 H34 0.9500 .
C35 C36 1.382(7) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C39 1.382(7) .
C37 C38 1.523(7) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C41 1.390(8) .
C39 H39 0.9500 .
C40 C42 1.319(9) .
C40 C41 1.423(10) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C44 1.520(6) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C48 1.399(6) .
C45 C46 1.392(7) .
C45 H45 0.9500 .
C46 C47 1.371(7) .
C46 H46 0.9500 .
C47 C48 1.376(7) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C50 1.522(6) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C54 1.384(6) .
C51 C52 1.387(6) .
C51 H51 0.9500 .
C52 C53 1.402(6) .
C52 H52 0.9500 .
C53 C54 1.380(6) .
C53 H53 0.9500 .
C54 H54 0.9500 .
C55 C56 1.525(6) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C60 1.395(6) .
C57 C58 1.377(7) .
C57 H57 0.9500 .
C58 C59 1.368(8) .
C58 H58 0.9500 .
C59 C60 1.356(7) .
C59 H59 0.9500 .
C60 H60 0.9500 .
C61 C62 1.498(6) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C66 1.397(6) .
C63 C64 1.369(6) .
C63 H63 0.9500 .
C64 C65 1.363(7) .
C64 H64 0.9500 .
C65 C66 1.397(7) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 C68 1.506(6) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 C72 1.405(6) .
C69 C70 1.338(7) .
C69 H69 0.9500 .
C70 C71 1.384(7) .
C70 H70 0.9500 .
C71 C72 1.363(6) .
C71 H71 0.9500 .
C72 H72 0.9500 .
C73 C75 1.407(6) .
C73 C74 1.491(6) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 C76 1.367(7) .
C75 H75 0.9500 .
C76 C77 1.371(7) .
C76 H76 0.9500 .
C77 C78 1.389(6) .
C77 H77 0.9500 .
C78 H78 0.9500 .
C79 C80 1.530(6) .
C79 H79A 0.9900 .
C79 H79B 0.9900 .
C80 C84 1.403(6) .
C81 C82 1.375(6) .
C81 H81 0.9500 .
C82 C83 1.400(7) .
C82 H82 0.9500 .
C83 C84 1.385(7) .
C83 H83 0.9500 .
C84 H84 0.9500 .
C85 C86 1.514(6) .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C86 C90 1.372(6) .
C87 C88 1.396(7) .
C87 H87 0.9500 .
C88 C89 1.371(7) .
C88 H88 0.9500 .
C89 C90 1.396(6) .
C89 H89 0.9500 .
C90 H90 0.9500 .
C91 C92 1.493(6) .
C91 H91A 0.9900 .
C91 H91B 0.9900 .
C92 C96 1.397(6) .
C93 C94 1.401(6) .
C93 H93 0.9500 .
C94 C95 1.432(7) .
C94 H94 0.9500 .
C95 C96 1.373(7) .
C95 H95 0.9500 .
C96 H96 0.9500 .
C97 C98 1.515(6) .
C97 H97A 0.9900 .
C97 H97B 0.9900 .
C98 C102 1.369(7) .
C99 C100 1.387(8) .
C99 H99 0.9500 .
C100 C101 1.371(8) .
C100 H100 0.9500 .
C101 C102 1.397(8) .
C101 H101 0.9500 .
C102 H102 0.9500 .
C103 C104 1.524(5) .
C103 H10A 0.9900 .
C103 H10B 0.9900 .
C104 C108 1.435(6) .
C105 C106 1.379(6) .
C105 H105 0.9500 .
C106 C107 1.375(6) .
C106 H106 0.9500 .
C107 C108 1.393(6) .
C107 H107 0.9500 .
C108 H108 0.9500 .
C109 C111 1.423(6) .
C109 C110 1.530(6) .
C110 H11A 0.9900 .
C110 H11B 0.9900 .
C111 C112 1.356(7) .
C111 H111 0.9500 .
C112 C113 1.396(8) .
C112 H112 0.9500 .
C113 C114 1.407(7) .
C113 H113 0.9500 .
C114 H114 0.9500 .
C115 C116 1.508(6) .
C115 H11C 0.9900 .
C115 H11D 0.9900 .
C116 C120 1.400(7) .
C117 C118 1.388(8) .
C117 H117 0.9500 .
C118 C119 1.385(8) .
C118 H118 0.9500 .
C119 C120 1.340(7) .
C119 H119 0.9500 .
C120 H120 0.9500 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.500 0.635 0.174 3375 1868 ' '
