#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:53:29 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180403 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/72/7207228.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_7207228
loop_
_publ_author_name
'Li, Xiao-Zeng'
'Hao, Peng-Peng'
'Wang, Dan'
'Zhang, Wen-Qin'
'Zhu, Li-Na'
_publ_section_title
;
 New metalloligands suitable for the construction of polynuclear complexes
 and coordination polymers with exposed metal sites
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              366
_journal_paper_doi               10.1039/c1ce06273e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C108 H120 N16 Na8 Ni4 O48'
_chemical_formula_weight         2828.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.958(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.433(12)
_cell_length_b                   12.141(3)
_cell_length_c                   30.332(8)
_cell_measurement_temperature    113(2)
_cell_volume                     12129(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            41950
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.8664
_exptl_absorpt_correction_T_min  0.8664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5736
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.665
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     896
_refine_ls_number_reflns         10679
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0806
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0826P)²+84.2653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2000
_refine_ls_wR_factor_ref         0.2068
_reflns_number_gt                9273
_reflns_number_total             10679
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce06273e.txt
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7207228
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.36970(2) 0.12034(5) 0.57204(2) 0.02337(19) Uani 1 1 d . . .
Ni2 Ni 0.41252(2) -0.13002(5) 0.43147(2) 0.02215(18) Uani 1 1 d . . .
O1 O 0.31431(12) 0.2206(3) 0.44933(12) 0.0315(9) Uani 1 1 d . C .
O2 O 0.33627(12) 0.0058(3) 0.44765(12) 0.0300(8) Uani 1 1 d . C .
O3 O 0.46769(12) -0.1835(3) 0.65323(13) 0.0336(9) Uani 1 1 d . . .
O4 O 0.42261(12) -0.1466(3) 0.69143(12) 0.0317(9) Uani 1 1 d . . .
O5 O 0.36911(15) 0.3602(4) 0.69602(14) 0.0429(11) Uani 1 1 d . . .
O6 O 0.38965(13) 0.4922(3) 0.65550(14) 0.0371(10) Uani 1 1 d . . .
O7 O 0.48664(11) -0.1184(3) 0.55550(12) 0.0280(8) Uani 1 1 d . . .
O8 O 0.46095(13) -0.3253(3) 0.53464(13) 0.0352(9) Uani 1 1 d . . .
O9 O 0.32570(14) -0.3847(3) 0.30608(14) 0.0411(10) Uani 1 1 d . . .
O10 O 0.29489(13) -0.2324(4) 0.32049(14) 0.0397(10) Uani 1 1 d . . .
O11 O 0.36274(12) 0.2100(3) 0.36170(13) 0.0299(8) Uani 1 1 d . C .
O12 O 0.42750(11) 0.2494(3) 0.36565(12) 0.0283(8) Uani 1 1 d . . .
N1 N 0.35447(13) 0.0096(3) 0.52847(14) 0.0231(9) Uani 1 1 d . . .
N2 N 0.40812(14) 0.0318(3) 0.61398(15) 0.0255(9) Uani 1 1 d . . .
N3 N 0.38548(14) 0.2339(4) 0.61530(15) 0.0271(10) Uani 1 1 d . . .
N4 N 0.33383(13) 0.2098(3) 0.52939(15) 0.0251(9) Uani 1 1 d . . .
N5 N 0.41584(14) -0.2594(3) 0.46643(14) 0.0243(9) Uani 1 1 d . . .
N6 N 0.38302(14) -0.1981(3) 0.37660(14) 0.0254(9) Uani 1 1 d . . .
N7 N 0.41101(14) -0.0040(4) 0.39493(15) 0.0252(9) Uani 1 1 d . . .
N8 N 0.44121(13) -0.0597(3) 0.48609(14) 0.0219(9) Uani 1 1 d . . .
C1 C 0.32842(16) 0.1734(4) 0.48602(18) 0.0263(11) Uani 1 1 d . . .
C2 C 0.34114(15) 0.0503(4) 0.48545(18) 0.0237(11) Uani 1 1 d . . .
C3 C 0.35698(16) -0.1048(4) 0.53783(18) 0.0241(11) Uani 1 1 d . . .
C4 C 0.33271(17) -0.1800(4) 0.50612(19) 0.0285(12) Uani 1 1 d . . .
H4 H 0.3168 -0.1545 0.4768 0.034 Uiso 1 1 calc R . .
C5 C 0.33175(17) -0.2897(4) 0.51696(19) 0.0301(12) Uani 1 1 d . . .
H5 H 0.3145 -0.3384 0.4954 0.036 Uiso 1 1 calc R . .
C6 C 0.35565(18) -0.3304(4) 0.55898(19) 0.0308(12) Uani 1 1 d . . .
H6 H 0.3549 -0.4063 0.5662 0.037 Uiso 1 1 calc R . .
C7 C 0.38028(18) -0.2594(4) 0.58984(19) 0.0296(12) Uani 1 1 d . . .
H7 H 0.3971 -0.2876 0.6182 0.036 Uiso 1 1 calc R . .
C8 C 0.38148(17) -0.1449(4) 0.58074(18) 0.0260(11) Uani 1 1 d . . .
C9 C 0.40853(16) -0.0769(4) 0.61616(17) 0.0257(11) Uani 1 1 d . . .
C10 C 0.43600(17) -0.1414(4) 0.65754(17) 0.0258(11) Uani 1 1 d . . .
C11 C 0.43724(17) 0.1004(4) 0.64462(18) 0.0278(12) Uani 1 1 d . . .
C12 C 0.47743(19) 0.0715(5) 0.6682(2) 0.0400(14) Uani 1 1 d . . .
H12 H 0.4865 -0.0020 0.6670 0.048 Uiso 1 1 calc R . .
C13 C 0.5036(2) 0.1501(6) 0.6931(2) 0.0510(18) Uani 1 1 d . . .
H13 H 0.5305 0.1295 0.7100 0.061 Uiso 1 1 calc R . .
C14 C 0.4916(2) 0.2582(5) 0.6940(2) 0.0450(16) Uani 1 1 d . . .
H14 H 0.5102 0.3111 0.7113 0.054 Uiso 1 1 calc R . .
C15 C 0.45265(19) 0.2899(5) 0.6699(2) 0.0369(14) Uani 1 1 d . . .
H15 H 0.4447 0.3649 0.6698 0.044 Uiso 1 1 calc R . .
C16 C 0.42486(17) 0.2110(4) 0.64541(18) 0.0284(12) Uani 1 1 d . . .
C17 C 0.36416(18) 0.3218(4) 0.61822(19) 0.0297(12) Uani 1 1 d . . .
C18 C 0.37609(19) 0.3988(5) 0.6603(2) 0.0354(13) Uani 1 1 d . . .
C19 C 0.32729(17) 0.3531(4) 0.5836(2) 0.0296(12) Uani 1 1 d . . .
C20 C 0.30366(18) 0.4407(5) 0.5938(2) 0.0337(13) Uani 1 1 d . . .
H20 H 0.3113 0.4715 0.6239 0.040 Uiso 1 1 calc R . .
C21 C 0.27027(19) 0.4817(5) 0.5613(2) 0.0381(14) Uani 1 1 d . . .
H21 H 0.2547 0.5390 0.5692 0.046 Uiso 1 1 calc R . .
C22 C 0.25943(18) 0.4392(5) 0.5173(2) 0.0335(13) Uani 1 1 d . . .
H22 H 0.2369 0.4693 0.4945 0.040 Uiso 1 1 calc R . .
C23 C 0.28104(17) 0.3530(4) 0.50584(19) 0.0277(11) Uani 1 1 d . . .
H23 H 0.2731 0.3252 0.4752 0.033 Uiso 1 1 calc R . .
C24 C 0.31426(16) 0.3061(4) 0.53855(18) 0.0246(11) Uani 1 1 d . . .
C25 C 0.46086(16) -0.1338(4) 0.51845(18) 0.0252(11) Uani 1 1 d . . .
C26 C 0.44566(16) -0.2526(4) 0.50651(17) 0.0253(11) Uani 1 1 d . . .
C27 C 0.39097(16) -0.3530(4) 0.45410(18) 0.0245(11) Uani 1 1 d . . .
C28 C 0.39435(18) -0.4454(4) 0.48353(18) 0.0277(12) Uani 1 1 d . . .
H28 H 0.4163 -0.4490 0.5111 0.033 Uiso 1 1 calc R . .
C29 C 0.36629(18) -0.5306(4) 0.4729(2) 0.0324(13) Uani 1 1 d . . .
H29 H 0.3693 -0.5912 0.4934 0.039 Uiso 1 1 calc R . .
C30 C 0.33428(18) -0.5292(4) 0.4332(2) 0.0326(13) Uani 1 1 d . . .
H30 H 0.3146 -0.5865 0.4271 0.039 Uiso 1 1 calc R . .
C31 C 0.33104(18) -0.4438(4) 0.40274(19) 0.0312(12) Uani 1 1 d . . .
H31 H 0.3091 -0.4434 0.3751 0.037 Uiso 1 1 calc R . .
C32 C 0.35964(17) -0.3559(4) 0.41128(18) 0.0267(11) Uani 1 1 d . . .
C33 C 0.35746(17) -0.2797(4) 0.37345(18) 0.0270(11) Uani 1 1 d . . .
C34 C 0.32350(18) -0.3010(5) 0.32917(19) 0.0321(13) Uani 1 1 d . . .
C35 C 0.38606(17) -0.1393(4) 0.33712(18) 0.0264(11) Uani 1 1 d . . .
C36 C 0.37876(18) -0.1830(5) 0.29293(19) 0.0328(13) Uani 1 1 d . . .
H36 H 0.3695 -0.2568 0.2868 0.039 Uiso 1 1 calc R . .
C37 C 0.38507(19) -0.1187(5) 0.2581(2) 0.0364(14) Uani 1 1 d . . .
H37 H 0.3789 -0.1470 0.2276 0.044 Uiso 1 1 calc R . .
C38 C 0.4004(2) -0.0123(5) 0.2675(2) 0.0415(15) Uani 1 1 d . . .
H38 H 0.4047 0.0318 0.2434 0.050 Uiso 1 1 calc R . .
C39 C 0.4096(2) 0.0295(5) 0.3119(2) 0.0388(14) Uani 1 1 d . . .
H39 H 0.4212 0.1008 0.3184 0.047 Uiso 1 1 calc R . .
C40 C 0.40187(17) -0.0321(4) 0.34706(18) 0.0277(12) Uani 1 1 d . . .
C41 C 0.41389(16) 0.0981(4) 0.40965(18) 0.0242(11) Uani 1 1 d . . .
C42 C 0.40002(17) 0.1944(4) 0.37541(18) 0.0271(12) Uani 1 1 d . . .
C43 C 0.42816(16) 0.1293(4) 0.45801(18) 0.0238(11) Uani 1 1 d . . .
C44 C 0.42887(17) 0.2426(4) 0.46826(19) 0.0285(12) Uani 1 1 d . . .
H44 H 0.4170 0.2929 0.4441 0.034 Uiso 1 1 calc R . .
C45 C 0.44605(19) 0.2829(5) 0.5118(2) 0.0350(13) Uani 1 1 d . . .
H45 H 0.4458 0.3597 0.5177 0.042 Uiso 1 1 calc R . .
C46 C 0.46379(18) 0.2102(5) 0.5471(2) 0.0313(12) Uani 1 1 d . . .
H46 H 0.4764 0.2374 0.5773 0.038 Uiso 1 1 calc R . .
C47 C 0.46319(17) 0.0975(4) 0.53865(18) 0.0285(12) Uani 1 1 d . . .
H47 H 0.4756 0.0488 0.5632 0.034 Uiso 1 1 calc R . .
C48 C 0.44463(16) 0.0540(4) 0.49438(18) 0.0242(11) Uani 1 1 d . . .
Na1 Na 0.49741(7) 0.26135(17) 0.39387(7) 0.0284(5) Uani 1 1 d . . .
Na2 Na 0.42121(7) 0.37355(17) 0.30109(7) 0.0282(5) Uani 1 1 d . . .
Na3 Na 0.31697(8) 0.3490(3) 0.23130(10) 0.0582(8) Uani 1 1 d . . .
Na4 Na 0.31002(7) 0.1291(2) 0.38226(7) 0.0358(5) Uani 1 1 d . . .
O14 O 0.46461(13) 0.2567(3) 0.27455(14) 0.0383(10) Uani 1 1 d . . .
H14E H 0.4810 0.2240 0.2972 0.058 Uiso 1 1 d R . .
H14D H 0.4569 0.2238 0.2487 0.058 Uiso 1 1 d R . .
O15 O 0.35441(12) 0.3976(3) 0.30763(13) 0.0357(9) Uani 1 1 d . A .
O16 O 0.37962(13) 0.3353(3) 0.21515(14) 0.0366(9) Uani 1 1 d . A .
O13 O 0.48583(14) 0.4323(3) 0.35697(14) 0.0402(10) Uani 1 1 d . . .
H13A H 0.5026 0.4402 0.3414 0.060 Uiso 1 1 d R . .
C49 C 0.4905(2) 0.5287(6) 0.3836(3) 0.0534(18) Uani 1 1 d . . .
H49A H 0.4818 0.5938 0.3634 0.064 Uiso 1 1 calc R . .
H49B H 0.5193 0.5386 0.4016 0.064 Uiso 1 1 calc R . .
C50 C 0.4653(2) 0.5161(6) 0.4142(3) 0.062(2) Uani 1 1 d . . .
H50A H 0.4375 0.4976 0.3961 0.093 Uiso 1 1 calc R . .
H50B H 0.4651 0.5851 0.4308 0.093 Uiso 1 1 calc R . .
H50C H 0.4762 0.4569 0.4363 0.093 Uiso 1 1 calc R . .
O19 O 0.27864(19) 0.3069(6) 0.1541(2) 0.0798(19) Uani 1 1 d . A .
H19A H 0.2557 0.3495 0.1381 0.096 Uiso 1 1 calc R . .
C51 C 0.2913(3) 0.2180(9) 0.1337(3) 0.079(3) Uani 1 1 d . . .
H51A H 0.2929 0.1530 0.1539 0.094 Uiso 1 1 calc R A .
H51B H 0.3191 0.2331 0.1321 0.094 Uiso 1 1 calc R . .
C52 C 0.2662(3) 0.1896(8) 0.0878(3) 0.077(3) Uani 1 1 d . A .
H52A H 0.2376 0.1875 0.0875 0.116 Uiso 1 1 calc R . .
H52B H 0.2742 0.1171 0.0792 0.116 Uiso 1 1 calc R . .
H52C H 0.2697 0.2449 0.0658 0.116 Uiso 1 1 calc R . .
O22 O 0.30216(16) 0.5396(4) 0.21857(15) 0.0558(13) Uani 1 1 d . A .
H22A H 0.3181 0.5888 0.2140 0.084 Uiso 1 1 d R . .
H22B H 0.2770 0.5545 0.2098 0.084 Uiso 1 1 d R . .
O23 O 0.42930(18) 0.5480(4) 0.26950(18) 0.0360(12) Uani 0.85 1 d P . .
O23' O 0.4119(11) 0.561(2) 0.2843(11) 0.038(7) Uani 0.15 1 d P . .
O24 O 0.5314(3) 0.4426(7) 0.2938(3) 0.112(3) Uani 1 1 d U . .
O17 O 0.2764(3) 0.2280(9) 0.2497(3) 0.047(2) Uani 0.50 1 d P A 1
O18 O 0.2967(6) 0.0333(17) 0.2596(7) 0.134(6) Uani 0.50 1 d PU B 1
O20 O 0.2765(5) -0.0039(12) 0.3381(6) 0.082(4) Uani 0.50 1 d P C 1
O21 O 0.2679(3) 0.2804(9) 0.3413(4) 0.052(2) Uani 0.50 1 d PDU C 1
C53 C 0.2259(4) 0.3009(17) 0.3331(7) 0.076(3) Uani 0.50 1 d PDU C 1
H53A H 0.2118 0.2315 0.3360 0.091 Uiso 0.50 1 calc PR C 1
H53B H 0.2142 0.3293 0.3014 0.091 Uiso 0.50 1 calc PR C 1
C54 C 0.2198(5) 0.3859(16) 0.3682(6) 0.072(4) Uani 0.50 1 d PDU C 1
H54A H 0.1915 0.4113 0.3587 0.108 Uiso 0.50 1 calc PR C 1
H54B H 0.2379 0.4487 0.3694 0.108 Uiso 0.50 1 calc PR C 1
H54C H 0.2259 0.3517 0.3987 0.108 Uiso 0.50 1 calc PR C 1
O17' O 0.2544(3) 0.3371(10) 0.2599(4) 0.064(3) Uani 0.50 1 d P A 2
O18' O 0.3197(5) 0.1482(13) 0.2583(5) 0.101(5) Uani 0.50 1 d P A 2
O20' O 0.2893(4) 0.0106(10) 0.3160(4) 0.057(3) Uani 0.50 1 d P C 2
O21' O 0.2545(4) 0.2230(11) 0.3371(4) 0.069(3) Uani 0.50 1 d PDU C 2
C53' C 0.2337(5) 0.2952(13) 0.3598(6) 0.066(3) Uani 0.50 1 d PDU C 2
H53C H 0.2518 0.3194 0.3900 0.079 Uiso 0.50 1 calc PR C 2
H53D H 0.2095 0.2588 0.3645 0.079 Uiso 0.50 1 calc PR C 2
C54' C 0.2212(9) 0.394(2) 0.3260(9) 0.131(6) Uani 0.50 1 d PDU C 2
H54D H 0.2107 0.3669 0.2943 0.196 Uiso 0.50 1 calc PR C 2
H54E H 0.2449 0.4411 0.3284 0.196 Uiso 0.50 1 calc PR C 2
H54F H 0.2001 0.4374 0.3339 0.196 Uiso 0.50 1 calc PR C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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 Ni1 N4 86.28(19) . .
N1 Ni1 N3 178.9(2) . .
N4 Ni1 N3 93.18(19) . .
N1 Ni1 N2 93.71(18) . .
N4 Ni1 N2 177.1(2) . .
N3 Ni1 N2 86.78(19) . .
N8 Ni2 N6 178.8(2) . .
N8 Ni2 N5 87.27(18) . .
N6 Ni2 N5 93.46(18) . .
N8 Ni2 N7 93.85(19) . .
N6 Ni2 N7 85.46(18) . .
N5 Ni2 N7 177.01(19) . .
C1 O1 Na4 119.3(4) . .
C2 O2 Na4 113.9(3) . .
C10 O3 Na1 149.2(4) . 5_656
C25 O7 Na1 118.0(3) . 5_656
C26 O8 Na1 115.0(3) . 5_656
C42 O11 Na4 131.6(3) . .
C42 O12 Na1 135.9(3) . .
C42 O12 Na2 128.3(3) . .
Na1 O12 Na2 95.61(15) . .
C2 N1 C3 122.6(4) . .
C2 N1 Ni1 111.8(3) . .
C3 N1 Ni1 125.6(3) . .
C9 N2 C11 123.9(5) . .
C9 N2 Ni1 126.8(4) . .
C11 N2 Ni1 109.3(3) . .
C17 N3 C16 124.2(5) . .
C17 N3 Ni1 126.3(4) . .
C16 N3 Ni1 109.5(3) . .
C1 N4 C24 121.6(4) . .
C1 N4 Ni1 111.2(4) . .
C24 N4 Ni1 127.2(4) . .
C26 N5 C27 122.3(4) . .
C26 N5 Ni2 111.3(3) . .
C27 N5 Ni2 126.4(3) . .
C33 N6 C35 122.0(5) . .
C33 N6 Ni2 125.3(4) . .
C35 N6 Ni2 111.8(3) . .
C41 N7 C40 122.8(4) . .
C41 N7 Ni2 125.6(4) . .
C40 N7 Ni2 111.3(3) . .
C25 N8 C48 121.7(4) . .
C25 N8 Ni2 111.1(3) . .
C48 N8 Ni2 127.1(3) . .
O1 C1 N4 129.9(5) . .
O1 C1 C2 118.6(5) . .
N4 C1 C2 111.5(4) . .
O2 C2 N1 131.0(5) . .
O2 C2 C1 117.9(5) . .
N1 C2 C1 111.0(4) . .
C4 C3 C8 118.7(5) . .
C4 C3 N1 120.6(5) . .
C8 C3 N1 120.5(5) . .
C5 C4 C3 121.0(5) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
C4 C5 C6 120.9(5) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C7 C6 C5 119.1(5) . .
C7 C6 H6 120.5 . .
C5 C6 H6 120.5 . .
C6 C7 C8 122.0(5) . .
C6 C7 H7 119.0 . .
C8 C7 H7 119.0 . .
C3 C8 C7 118.2(5) . .
C3 C8 C9 124.4(5) . .
C7 C8 C9 117.4(5) . .
N2 C9 C8 122.3(5) . .
N2 C9 C10 122.8(5) . .
C8 C9 C10 114.8(4) . .
O4 C10 O3 127.8(5) . .
O4 C10 C9 114.2(5) . .
O3 C10 C9 118.0(5) . .
C12 C11 C16 119.1(5) . .
C12 C11 N2 126.1(5) . .
C16 C11 N2 114.2(5) . .
C13 C12 C11 119.8(6) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C12 C13 C14 121.2(6) . .
C12 C13 H13 119.4 . .
C14 C13 H13 119.4 . .
C13 C14 C15 120.4(6) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C14 C15 C16 119.8(6) . .
C14 C15 H15 120.1 . .
C16 C15 H15 120.1 . .
C15 C16 C11 119.7(5) . .
C15 C16 N3 125.5(5) . .
C11 C16 N3 114.2(5) . .
N3 C17 C19 123.8(5) . .
N3 C17 C18 122.0(5) . .
C19 C17 C18 114.2(5) . .
O6 C18 O5 127.3(5) . .
O6 C18 C17 118.2(5) . .
O5 C18 C17 114.5(5) . .
C20 C19 C24 117.7(5) . .
C20 C19 C17 118.4(5) . .
C24 C19 C17 123.8(5) . .
C21 C20 C19 121.9(6) . .
C21 C20 H20 119.1 . .
C19 C20 H20 119.1 . .
C20 C21 C22 119.6(6) . .
C20 C21 H21 120.2 . .
C22 C21 H21 120.2 . .
C21 C22 C23 120.8(6) . .
C21 C22 H22 119.6 . .
C23 C22 H22 119.6 . .
C22 C23 C24 121.2(5) . .
C22 C23 H23 119.4 . .
C24 C23 H23 119.4 . .
C23 C24 N4 122.3(5) . .
C23 C24 C19 118.7(5) . .
N4 C24 C19 118.9(5) . .
O7 C25 N8 129.5(5) . .
O7 C25 C26 117.7(4) . .
N8 C25 C26 112.8(4) . .
O7 C25 Na1 41.2(2) . 5_656
N8 C25 Na1 167.2(4) . 5_656
C26 C25 Na1 76.8(3) . 5_656
O8 C26 N5 129.8(5) . .
O8 C26 C25 117.4(5) . .
N5 C26 C25 112.8(4) . .
O8 C26 Na1 43.7(3) . 5_656
N5 C26 Na1 169.0(4) . 5_656
C25 C26 Na1 74.2(3) . 5_656
N5 C27 C28 122.7(5) . .
N5 C27 C32 120.1(4) . .
C28 C27 C32 117.1(5) . .
C29 C28 C27 121.3(5) . .
C29 C28 H28 119.4 . .
C27 C28 H28 119.4 . .
C30 C29 C28 121.4(5) . .
C30 C29 H29 119.3 . .
C28 C29 H29 119.3 . .
C31 C30 C29 119.1(5) . .
C31 C30 H30 120.5 . .
C29 C30 H30 120.5 . .
C30 C31 C32 121.9(5) . .
C30 C31 H31 119.1 . .
C32 C31 H31 119.1 . .
C31 C32 C27 118.9(5) . .
C31 C32 C33 117.3(5) . .
C27 C32 C33 123.6(5) . .
N6 C33 C32 122.9(5) . .
N6 C33 C34 121.3(5) . .
C32 C33 C34 115.9(5) . .
O9 C34 O10 126.4(6) . .
O9 C34 C33 118.4(5) . .
O10 C34 C33 115.2(5) . .
C36 C35 C40 120.5(5) . .
C36 C35 N6 125.5(5) . .
C40 C35 N6 113.7(5) . .
C37 C36 C35 119.7(6) . .
C37 C36 H36 120.2 . .
C35 C36 H36 120.2 . .
C36 C37 C38 120.2(6) . .
C36 C37 H37 119.9 . .
C38 C37 H37 119.9 . .
C39 C38 C37 120.2(6) . .
C39 C38 H38 119.9 . .
C37 C38 H38 119.9 . .
C38 C39 C40 120.6(6) . .
C38 C39 H39 119.7 . .
C40 C39 H39 119.7 . .
C39 C40 C35 118.8(5) . .
C39 C40 N7 127.9(5) . .
C35 C40 N7 113.2(4) . .
N7 C41 C43 124.0(5) . .
N7 C41 C42 120.6(5) . .
C43 C41 C42 115.3(4) . .
O11 C42 O12 127.9(5) . .
O11 C42 C41 115.2(5) . .
O12 C42 C41 116.9(5) . .
C44 C43 C48 118.7(5) . .
C44 C43 C41 117.1(5) . .
C48 C43 C41 123.9(5) . .
C45 C44 C43 122.4(5) . .
C45 C44 H44 118.8 . .
C43 C44 H44 118.8 . .
C44 C45 C46 119.1(5) . .
C44 C45 H45 120.5 . .
C46 C45 H45 120.5 . .
C45 C46 C47 120.3(5) . .
C45 C46 H46 119.8 . .
C47 C46 H46 119.8 . .
C46 C47 C48 121.5(5) . .
C46 C47 H47 119.3 . .
C48 C47 H47 119.3 . .
N8 C48 C47 122.1(5) . .
N8 C48 C43 120.1(5) . .
C47 C48 C43 117.8(5) . .
O7 Na1 O12 102.82(15) 5_656 .
O7 Na1 O3 92.19(15) 5_656 5_656
O12 Na1 O3 114.63(16) . 5_656
O7 Na1 O13 167.03(17) 5_656 .
O12 Na1 O13 82.23(15) . .
O3 Na1 O13 96.54(17) 5_656 .
O7 Na1 O8 70.61(14) 5_656 5_656
O12 Na1 O8 130.54(17) . 5_656
O3 Na1 O8 114.58(17) 5_656 5_656
O13 Na1 O8 96.96(15) . 5_656
O7 Na1 C25 20.80(13) 5_656 5_656
O12 Na1 C25 117.74(15) . 5_656
O3 Na1 C25 97.65(15) 5_656 5_656
O13 Na1 C25 147.10(16) . 5_656
O8 Na1 C25 50.15(14) 5_656 5_656
O7 Na1 C26 49.75(14) 5_656 5_656
O12 Na1 C26 130.95(16) . 5_656
O3 Na1 C26 107.07(15) 5_656 5_656
O13 Na1 C26 118.07(16) . 5_656
O8 Na1 C26 21.25(13) 5_656 5_656
C25 Na1 C26 29.05(14) 5_656 5_656
O23' Na2 O14 124.8(9) . .
O23' Na2 O23 21.1(8) . .
O14 Na2 O23 103.7(2) . .
O23' Na2 O15 79.8(9) . .
O14 Na2 O15 145.35(17) . .
O23 Na2 O15 98.9(2) . .
O23' Na2 O12 139.0(8) . .
O14 Na2 O12 89.16(15) . .
O23 Na2 O12 152.27(18) . .
O15 Na2 O12 82.56(14) . .
O23' Na2 O13 84.7(9) . .
O14 Na2 O13 82.82(16) . .
O23 Na2 O13 80.30(17) . .
O15 Na2 O13 127.15(17) . .
O12 Na2 O13 77.06(14) . .
O23' Na2 O16 87.4(8) . .
O14 Na2 O16 76.80(15) . .
O23 Na2 O16 81.45(16) . .
O15 Na2 O16 81.03(15) . .
O12 Na2 O16 125.82(15) . .
O13 Na2 O16 148.44(16) . .
O17 Na3 O16 133.8(3) . .
O17 Na3 O15 97.0(3) . .
O16 Na3 O15 87.16(17) . .
O17 Na3 O22 124.5(3) . .
O16 Na3 O22 101.6(2) . .
O15 Na3 O22 86.90(17) . .
O17 Na3 O19 84.1(3) . .
O16 Na3 O19 93.4(2) . .
O15 Na3 O19 177.9(3) . .
O22 Na3 O19 91.0(2) . .
O17 Na3 O17' 38.4(4) . .
O16 Na3 O17' 169.5(3) . .
O15 Na3 O17' 87.4(3) . .
O22 Na3 O17' 87.0(3) . .
O19 Na3 O17' 92.4(3) . .
O17 Na3 O18' 41.7(4) . .
O16 Na3 O18' 92.8(4) . .
O15 Na3 O18' 88.0(4) . .
O22 Na3 O18' 164.4(4) . .
O19 Na3 O18' 93.9(4) . .
O17' Na3 O18' 78.1(5) . .
O20 Na4 O1 141.8(5) . .
O20 Na4 O21' 78.7(5) . .
O1 Na4 O21' 96.7(3) . .
O20 Na4 O11 117.6(5) . .
O1 Na4 O11 100.52(16) . .
O21' Na4 O11 102.2(4) . .
O20 Na4 O20' 22.5(5) . .
O1 Na4 O20' 164.0(4) . .
O21' Na4 O20' 78.8(5) . .
O11 Na4 O20' 95.4(3) . .
O20 Na4 O2 92.8(5) . .
O1 Na4 O2 70.23(14) . .
O21' Na4 O2 146.6(4) . .
O11 Na4 O2 110.32(16) . .
O20' Na4 O2 105.2(3) . .
O20 Na4 O21 96.6(5) . .
O1 Na4 O21 87.8(3) . .
O21' Na4 O21 19.7(3) . .
O11 Na4 O21 86.6(3) . .
O20' Na4 O21 92.1(4) . .
O2 Na4 O21 154.1(3) . .
Na2 O14 H14E 110.1 . .
Na2 O14 H14D 122.6 . .
H14E O14 H14D 118.7 . .
Na3 O15 Na2 98.69(17) . .
Na3 O16 Na2 92.79(16) . .
C49 O13 Na1 119.4(4) . .
C49 O13 Na2 124.2(4) . .
Na1 O13 Na2 93.77(15) . .
C49 O13 H13A 104.0 . .
Na1 O13 H13A 108.5 . .
Na2 O13 H13A 105.8 . .
O13 C49 C50 106.8(6) . .
O13 C49 H49A 110.4 . .
C50 C49 H49A 110.4 . .
O13 C49 H49B 110.4 . .
C50 C49 H49B 110.4 . .
H49A C49 H49B 108.6 . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C51 O19 Na3 116.8(6) . .
C51 O19 H19A 121.6 . .
Na3 O19 H19A 121.6 . .
O19 C51 C52 116.0(9) . .
O19 C51 H51A 108.3 . .
C52 C51 H51A 108.3 . .
O19 C51 H51B 108.3 . .
C52 C51 H51B 108.3 . .
H51A C51 H51B 107.4 . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
Na3 O22 H22A 126.4 . .
Na3 O22 H22B 114.1 . .
H22A O22 H22B 116.7 . .
C53 O21 Na4 130.3(12) . .
O21 C53 C54 109.6(13) . .
O21 C53 H53A 109.8 . .
C54 C53 H53A 109.8 . .
O21 C53 H53B 109.8 . .
C54 C53 H53B 109.8 . .
H53A C53 H53B 108.2 . .
C53' O21' Na4 117.6(10) . .
O21' C53' C54' 103.8(17) . .
O21' C53' H53C 111.0 . .
C54' C53' H53C 111.0 . .
O21' C53' H53D 111.0 . .
C54' C53' H53D 111.0 . .
H53C C53' H53D 109.0 . .
C53' C54' H54D 109.5 . .
C53' C54' H54E 109.5 . .
H54D C54' H54E 109.5 . .
C53' C54' H54F 109.5 . .
H54D C54' H54F 109.5 . .
H54E C54' H54F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 1.850(4) .
Ni1 N4 1.857(4) .
Ni1 N3 1.872(4) .
Ni1 N2 1.882(4) .
Ni2 N8 1.870(4) .
Ni2 N6 1.871(4) .
Ni2 N5 1.880(4) .
Ni2 N7 1.880(4) .
O1 C1 1.220(6) .
O1 Na4 2.284(4) .
O2 C2 1.234(6) .
O2 Na4 2.438(4) .
O3 C10 1.246(7) .
O3 Na1 2.319(4) 5_656
O4 C10 1.245(6) .
O5 C18 1.265(7) .
O6 C18 1.251(7) .
O7 C25 1.227(6) .
O7 Na1 2.276(4) 5_656
O8 C26 1.234(6) .
O8 Na1 2.355(4) 5_656
O9 C34 1.249(7) .
O10 C34 1.258(7) .
O11 C42 1.243(7) .
O11 Na4 2.304(4) .
O12 C42 1.261(7) .
O12 Na1 2.312(4) .
O12 Na2 2.431(4) .
N1 C2 1.345(7) .
N1 C3 1.416(6) .
N2 C9 1.321(7) .
N2 C11 1.421(7) .
N3 C17 1.313(7) .
N3 C16 1.424(7) .
N4 C1 1.348(7) .
N4 C24 1.417(7) .
N5 C26 1.346(7) .
N5 C27 1.407(6) .
N6 C33 1.310(7) .
N6 C35 1.425(7) .
N7 C41 1.312(7) .
N7 C40 1.434(7) .
N8 C25 1.358(7) .
N8 C48 1.401(6) .
C1 C2 1.558(7) .
C3 C4 1.410(7) .
C3 C8 1.415(8) .
C4 C5 1.374(8) .
C4 H4 0.9500 .
C5 C6 1.390(8) .
C5 H5 0.9500 .
C6 C7 1.369(8) .
C6 H6 0.9500 .
C7 C8 1.420(7) .
C7 H7 0.9500 .
C8 C9 1.456(7) .
C9 C10 1.546(7) .
C11 C12 1.404(8) .
C11 C16 1.411(8) .
C12 C13 1.378(9) .
C12 H12 0.9500 .
C13 C14 1.378(10) .
C13 H13 0.9500 .
C14 C15 1.382(9) .
C14 H14 0.9500 .
C15 C16 1.403(8) .
C15 H15 0.9500 .
C17 C19 1.442(8) .
C17 C18 1.538(8) .
C19 C20 1.426(8) .
C19 C24 1.427(8) .
C20 C21 1.370(9) .
C20 H20 0.9500 .
C21 C22 1.379(9) .
C21 H21 0.9500 .
C22 C23 1.385(8) .
C22 H22 0.9500 .
C23 C24 1.398(7) .
C23 H23 0.9500 .
C25 C26 1.540(7) .
C25 Na1 3.051(6) 5_656
C26 Na1 3.087(6) 5_656
C27 C28 1.417(7) .
C27 C32 1.426(8) .
C28 C29 1.388(8) .
C28 H28 0.9500 .
C29 C30 1.373(8) .
C29 H29 0.9500 .
C30 C31 1.372(8) .
C30 H30 0.9500 .
C31 C32 1.424(8) .
C31 H31 0.9500 .
C32 C33 1.458(7) .
C33 C34 1.524(8) .
C35 C36 1.395(8) .
C35 C40 1.408(7) .
C36 C37 1.382(8) .
C36 H36 0.9500 .
C37 C38 1.394(9) .
C37 H37 0.9500 .
C38 C39 1.387(8) .
C38 H38 0.9500 .
C39 C40 1.390(8) .
C39 H39 0.9500 .
C41 C43 1.455(7) .
C41 C42 1.545(7) .
C43 C44 1.409(7) .
C43 C48 1.417(7) .
C44 C45 1.371(8) .
C44 H44 0.9500 .
C45 C46 1.385(8) .
C45 H45 0.9500 .
C46 C47 1.391(7) .
C46 H46 0.9500 .
C47 C48 1.411(7) .
C47 H47 0.9500 .
Na1 O7 2.276(4) 5_656
Na1 O3 2.319(4) 5_656
Na1 O13 2.336(4) .
Na1 O8 2.355(4) 5_656
Na1 C25 3.051(6) 5_656
Na1 C26 3.087(6) 5_656
Na2 O23' 2.33(3) .
Na2 O14 2.366(4) .
Na2 O23 2.374(5) .
Na2 O15 2.384(5) .
Na2 O13 2.476(5) .
Na2 O16 2.624(5) .
Na3 O17 2.209(10) .
Na3 O16 2.353(5) .
Na3 O15 2.373(5) .
Na3 O22 2.377(6) .
Na3 O19 2.385(6) .
Na3 O17' 2.552(11) .
Na3 O18' 2.564(15) .
Na4 O20 2.198(13) .
Na4 O21' 2.302(11) .
Na4 O20' 2.404(13) .
Na4 O21 2.444(11) .
O14 H14E 0.8497 .
O14 H14D 0.8506 .
O13 C49 1.404(8) .
O13 H13A 0.8502 .
C49 C50 1.452(10) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
O19 C51 1.377(10) .
O19 H19A 0.9500 .
C51 C52 1.450(12) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
O22 H22A 0.8502 .
O22 H22B 0.8499 .
O21 C53 1.415(9) .
C53 C54 1.541(10) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
O21' C53' 1.430(10) .
C53' C54' 1.558(10) .
C53' H53C 0.9900 .
C53' H53D 0.9900 .
C54' H54D 0.9800 .
C54' H54E 0.9800 .
C54' H54F 0.9800 .
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
N4 Ni1 N1 C2 25.5(4) . .
N3 Ni1 N1 C2 -35(11) . .
N2 Ni1 N1 C2 -151.7(4) . .
N4 Ni1 N1 C3 -155.9(4) . .
N3 Ni1 N1 C3 143(11) . .
N2 Ni1 N1 C3 26.9(4) . .
N1 Ni1 N2 C9 -23.6(5) . .
N4 Ni1 N2 C9 -113(4) . .
N3 Ni1 N2 C9 157.4(5) . .
N1 Ni1 N2 C11 157.5(4) . .
N4 Ni1 N2 C11 68(4) . .
N3 Ni1 N2 C11 -21.5(4) . .
N1 Ni1 N3 C17 85(11) . .
N4 Ni1 N3 C17 24.3(5) . .
N2 Ni1 N3 C17 -158.5(5) . .
N1 Ni1 N3 C16 -95(11) . .
N4 Ni1 N3 C16 -155.7(4) . .
N2 Ni1 N3 C16 21.4(4) . .
N1 Ni1 N4 C1 -25.2(4) . .
N3 Ni1 N4 C1 153.8(4) . .
N2 Ni1 N4 C1 65(4) . .
N1 Ni1 N4 C24 156.0(4) . .
N3 Ni1 N4 C24 -25.0(4) . .
N2 Ni1 N4 C24 -114(4) . .
N8 Ni2 N5 C26 -19.3(4) . .
N6 Ni2 N5 C26 161.6(4) . .
N7 Ni2 N5 C26 93(4) . .
N8 Ni2 N5 C27 160.2(4) . .
N6 Ni2 N5 C27 -18.9(5) . .
N7 Ni2 N5 C27 -88(4) . .
N8 Ni2 N6 C33 -98(10) . .
N5 Ni2 N6 C33 31.2(5) . .
N7 Ni2 N6 C33 -151.6(5) . .
N8 Ni2 N6 C35 72(10) . .
N5 Ni2 N6 C35 -158.8(4) . .
N7 Ni2 N6 C35 18.4(4) . .
N8 Ni2 N7 C41 -24.1(5) . .
N6 Ni2 N7 C41 154.9(5) . .
N5 Ni2 N7 C41 -136(4) . .
N8 Ni2 N7 C40 162.1(4) . .
N6 Ni2 N7 C40 -18.8(4) . .
N5 Ni2 N7 C40 50(4) . .
N6 Ni2 N8 C25 148(10) . .
N5 Ni2 N8 C25 19.2(4) . .
N7 Ni2 N8 C25 -158.1(4) . .
N6 Ni2 N8 C48 -34(10) . .
N5 Ni2 N8 C48 -163.2(4) . .
N7 Ni2 N8 C48 19.6(4) . .
Na4 O1 C1 N4 -179.8(4) . .
Na4 O1 C1 C2 -2.8(6) . .
C24 N4 C1 O1 15.4(8) . .
Ni1 N4 C1 O1 -163.4(5) . .
C24 N4 C1 C2 -161.7(4) . .
Ni1 N4 C1 C2 19.5(5) . .
Na4 O2 C2 N1 179.4(4) . .
Na4 O2 C2 C1 2.6(5) . .
C3 N1 C2 O2 -15.3(8) . .
Ni1 N1 C2 O2 163.4(5) . .
C3 N1 C2 C1 161.6(4) . .
Ni1 N1 C2 C1 -19.7(5) . .
O1 C1 C2 O2 -0.1(7) . .
N4 C1 C2 O2 177.4(5) . .
O1 C1 C2 N1 -177.4(5) . .
N4 C1 C2 N1 0.1(6) . .
C2 N1 C3 C4 -23.5(7) . .
Ni1 N1 C3 C4 158.1(4) . .
C2 N1 C3 C8 161.6(5) . .
Ni1 N1 C3 C8 -16.8(7) . .
C8 C3 C4 C5 1.9(8) . .
N1 C3 C4 C5 -173.1(5) . .
C3 C4 C5 C6 -2.0(9) . .
C4 C5 C6 C7 0.2(8) . .
C5 C6 C7 C8 1.5(9) . .
C4 C3 C8 C7 -0.2(8) . .
N1 C3 C8 C7 174.8(5) . .
C4 C3 C8 C9 178.7(5) . .
N1 C3 C8 C9 -6.3(8) . .
C6 C7 C8 C3 -1.5(8) . .
C6 C7 C8 C9 179.5(5) . .
C11 N2 C9 C8 -171.8(5) . .
Ni1 N2 C9 C8 9.4(8) . .
C11 N2 C9 C10 11.5(8) . .
Ni1 N2 C9 C10 -167.3(4) . .
C3 C8 C9 N2 10.2(8) . .
C7 C8 C9 N2 -170.9(5) . .
C3 C8 C9 C10 -172.9(5) . .
C7 C8 C9 C10 6.0(7) . .
Na1 O3 C10 O4 148.4(5) 5_656 .
Na1 O3 C10 C9 -29.8(10) 5_656 .
N2 C9 C10 O4 80.2(7) . .
C8 C9 C10 O4 -96.7(6) . .
N2 C9 C10 O3 -101.4(6) . .
C8 C9 C10 O3 81.7(6) . .
C9 N2 C11 C12 26.9(9) . .
Ni1 N2 C11 C12 -154.2(5) . .
C9 N2 C11 C16 -161.9(5) . .
Ni1 N2 C11 C16 17.0(6) . .
C16 C11 C12 C13 2.5(9) . .
N2 C11 C12 C13 173.2(6) . .
C11 C12 C13 C14 -2.4(11) . .
C12 C13 C14 C15 0.2(12) . .
C13 C14 C15 C16 1.9(10) . .
C14 C15 C16 C11 -1.8(9) . .
C14 C15 C16 N3 -172.9(6) . .
C12 C11 C16 C15 -0.4(8) . .
N2 C11 C16 C15 -172.2(5) . .
C12 C11 C16 N3 171.7(5) . .
N2 C11 C16 N3 -0.1(7) . .
C17 N3 C16 C15 -25.4(9) . .
Ni1 N3 C16 C15 154.7(5) . .
C17 N3 C16 C11 163.1(5) . .
Ni1 N3 C16 C11 -16.9(6) . .
C16 N3 C17 C19 170.0(5) . .
Ni1 N3 C17 C19 -10.0(8) . .
C16 N3 C17 C18 -12.0(8) . .
Ni1 N3 C17 C18 167.9(4) . .
N3 C17 C18 O6 109.0(7) . .
C19 C17 C18 O6 -72.8(7) . .
N3 C17 C18 O5 -74.0(7) . .
C19 C17 C18 O5 104.2(6) . .
N3 C17 C19 C20 170.8(5) . .
C18 C17 C19 C20 -7.4(7) . .
N3 C17 C19 C24 -13.3(8) . .
C18 C17 C19 C24 168.6(5) . .
C24 C19 C20 C21 -2.1(8) . .
C17 C19 C20 C21 174.1(5) . .
C19 C20 C21 C22 -1.4(9) . .
C20 C21 C22 C23 2.3(9) . .
C21 C22 C23 C24 0.4(8) . .
C22 C23 C24 N4 172.3(5) . .
C22 C23 C24 C19 -3.8(8) . .
C1 N4 C24 C23 16.5(7) . .
Ni1 N4 C24 C23 -164.8(4) . .
C1 N4 C24 C19 -167.4(5) . .
Ni1 N4 C24 C19 11.3(7) . .
C20 C19 C24 C23 4.6(7) . .
C17 C19 C24 C23 -171.4(5) . .
C20 C19 C24 N4 -171.7(5) . .
C17 C19 C24 N4 12.4(8) . .
Na1 O7 C25 N8 167.8(4) 5_656 .
Na1 O7 C25 C26 -8.2(6) 5_656 .
C48 N8 C25 O7 -8.8(9) . .
Ni2 N8 C25 O7 169.0(5) . .
C48 N8 C25 C26 167.3(4) . .
Ni2 N8 C25 C26 -14.9(5) . .
C48 N8 C25 Na1 30(2) . 5_656
Ni2 N8 C25 Na1 -151.9(15) . 5_656
Na1 O8 C26 N5 -167.8(5) 5_656 .
Na1 O8 C26 C25 9.6(6) 5_656 .
C27 N5 C26 O8 13.0(9) . .
Ni2 N5 C26 O8 -167.5(5) . .
C27 N5 C26 C25 -164.4(5) . .
Ni2 N5 C26 C25 15.1(5) . .
C27 N5 C26 Na1 -37(2) . 5_656
Ni2 N5 C26 Na1 142.6(17) . 5_656
O7 C25 C26 O8 -1.3(8) . .
N8 C25 C26 O8 -177.9(5) . .
Na1 C25 C26 O8 -6.9(4) 5_656 .
O7 C25 C26 N5 176.4(5) . .
N8 C25 C26 N5 -0.2(6) . .
Na1 C25 C26 N5 170.9(4) 5_656 .
O7 C25 C26 Na1 5.5(4) . 5_656
N8 C25 C26 Na1 -171.1(4) . 5_656
C26 N5 C27 C28 2.4(8) . .
Ni2 N5 C27 C28 -177.0(4) . .
C26 N5 C27 C32 179.7(5) . .
Ni2 N5 C27 C32 0.2(7) . .
N5 C27 C28 C29 172.1(5) . .
C32 C27 C28 C29 -5.2(8) . .
C27 C28 C29 C30 0.4(8) . .
C28 C29 C30 C31 2.8(8) . .
C29 C30 C31 C32 -0.9(8) . .
C30 C31 C32 C27 -4.1(8) . .
C30 C31 C32 C33 169.8(5) . .
N5 C27 C32 C31 -170.5(5) . .
C28 C27 C32 C31 6.9(7) . .
N5 C27 C32 C33 16.0(8) . .
C28 C27 C32 C33 -166.6(5) . .
C35 N6 C33 C32 166.4(5) . .
Ni2 N6 C33 C32 -24.6(7) . .
C35 N6 C33 C34 -13.1(8) . .
Ni2 N6 C33 C34 156.0(4) . .
C31 C32 C33 N6 -177.4(5) . .
C27 C32 C33 N6 -3.8(8) . .
C31 C32 C33 C34 2.1(7) . .
C27 C32 C33 C34 175.7(5) . .
N6 C33 C34 O9 110.2(6) . .
C32 C33 C34 O9 -69.3(7) . .
N6 C33 C34 O10 -72.1(7) . .
C32 C33 C34 O10 108.4(6) . .
C33 N6 C35 C36 -30.5(8) . .
Ni2 N6 C35 C36 159.1(5) . .
C33 N6 C35 C40 156.2(5) . .
Ni2 N6 C35 C40 -14.2(6) . .
C40 C35 C36 C37 -3.4(9) . .
N6 C35 C36 C37 -176.3(5) . .
C35 C36 C37 C38 3.0(9) . .
C36 C37 C38 C39 0.1(10) . .
C37 C38 C39 C40 -2.8(10) . .
C38 C39 C40 C35 2.3(9) . .
C38 C39 C40 N7 176.9(6) . .
C36 C35 C40 C39 0.8(9) . .
N6 C35 C40 C39 174.4(5) . .
C36 C35 C40 N7 -174.6(5) . .
N6 C35 C40 N7 -0.9(7) . .
C41 N7 C40 C39 26.7(9) . .
Ni2 N7 C40 C39 -159.4(5) . .
C41 N7 C40 C35 -158.5(5) . .
Ni2 N7 C40 C35 15.5(6) . .
C40 N7 C41 C43 -171.8(5) . .
Ni2 N7 C41 C43 15.2(7) . .
C40 N7 C41 C42 11.0(8) . .
Ni2 N7 C41 C42 -162.1(4) . .
Na4 O11 C42 O12 -172.6(4) . .
Na4 O11 C42 C41 5.4(7) . .
Na1 O12 C42 O11 167.1(4) . .
Na2 O12 C42 O11 -19.2(8) . .
Na1 O12 C42 C41 -10.8(7) . .
Na2 O12 C42 C41 162.8(3) . .
N7 C41 C42 O11 78.5(6) . .
C43 C41 C42 O11 -99.0(6) . .
N7 C41 C42 O12 -103.3(6) . .
C43 C41 C42 O12 79.2(6) . .
N7 C41 C43 C44 -179.0(5) . .
C42 C41 C43 C44 -1.7(7) . .
N7 C41 C43 C48 7.0(8) . .
C42 C41 C43 C48 -175.6(5) . .
C48 C43 C44 C45 2.1(8) . .
C41 C43 C44 C45 -172.2(5) . .
C43 C44 C45 C46 0.7(9) . .
C44 C45 C46 C47 -1.7(9) . .
C45 C46 C47 C48 -0.2(9) . .
C25 N8 C48 C47 -10.1(8) . .
Ni2 N8 C48 C47 172.4(4) . .
C25 N8 C48 C43 171.7(5) . .
Ni2 N8 C48 C43 -5.7(7) . .
C46 C47 C48 N8 -175.3(5) . .
C46 C47 C48 C43 2.9(8) . .
C44 C43 C48 N8 174.4(5) . .
C41 C43 C48 N8 -11.7(8) . .
C44 C43 C48 C47 -3.8(8) . .
C41 C43 C48 C47 170.1(5) . .
C42 O12 Na1 O7 8.9(5) . 5_656
Na2 O12 Na1 O7 -166.17(15) . 5_656
C42 O12 Na1 O3 107.4(5) . 5_656
Na2 O12 Na1 O3 -67.69(19) . 5_656
C42 O12 Na1 O13 -159.0(5) . .
Na2 O12 Na1 O13 25.98(15) . .
C42 O12 Na1 O8 -66.5(5) . 5_656
Na2 O12 Na1 O8 118.51(19) . 5_656
C42 O12 Na1 C25 -6.6(5) . 5_656
Na2 O12 Na1 C25 178.32(15) . 5_656
C42 O12 Na1 C26 -38.3(6) . 5_656
Na2 O12 Na1 C26 146.67(17) . 5_656
C42 O12 Na2 O23' 93.7(15) . .
Na1 O12 Na2 O23' -90.7(14) . .
C42 O12 Na2 O14 -117.6(4) . .
Na1 O12 Na2 O14 57.98(16) . .
C42 O12 Na2 O23 123.5(5) . .
Na1 O12 Na2 O23 -60.9(5) . .
C42 O12 Na2 O15 28.6(4) . .
Na1 O12 Na2 O15 -155.76(16) . .
C42 O12 Na2 O13 159.6(4) . .
Na1 O12 Na2 O13 -24.84(15) . .
C42 O12 Na2 O16 -44.6(5) . .
Na1 O12 Na2 O16 130.99(17) . .
C1 O1 Na4 O20 71.1(8) . .
C1 O1 Na4 O21' 151.3(5) . .
C1 O1 Na4 O11 -105.0(4) . .
C1 O1 Na4 O20' 78.8(14) . .
C1 O1 Na4 O2 3.0(4) . .
C1 O1 Na4 O21 168.9(5) . .
C42 O11 Na4 O20 -98.0(6) . .
C42 O11 Na4 O1 79.2(5) . .
C42 O11 Na4 O21' 178.5(6) . .
C42 O11 Na4 O20' -101.8(6) . .
C42 O11 Na4 O2 6.6(5) . .
C42 O11 Na4 O21 166.4(5) . .
C2 O2 Na4 O20 -147.8(6) . .
C2 O2 Na4 O1 -2.9(3) . .
C2 O2 Na4 O21' -74.2(8) . .
C2 O2 Na4 O11 91.4(4) . .
C2 O2 Na4 O20' -166.8(5) . .
C2 O2 Na4 O21 -36.6(8) . .
O17 Na3 O15 Na2 129.1(3) . .
O16 Na3 O15 Na2 -4.72(18) . .
O22 Na3 O15 Na2 -106.51(19) . .
O19 Na3 O15 Na2 -110(6) . .
O17' Na3 O15 Na2 166.3(3) . .
O18' Na3 O15 Na2 88.2(4) . .
O23' Na2 O15 Na3 93.2(8) . .
O14 Na2 O15 Na3 -46.3(3) . .
O23 Na2 O15 Na3 84.1(2) . .
O12 Na2 O15 Na3 -123.90(18) . .
O13 Na2 O15 Na3 168.58(17) . .
O16 Na2 O15 Na3 4.28(16) . .
O17 Na3 O16 Na2 -92.8(4) . .
O15 Na3 O16 Na2 4.24(16) . .
O22 Na3 O16 Na2 90.49(17) . .
O19 Na3 O16 Na2 -177.8(2) . .
O17' Na3 O16 Na2 -54.6(16) . .
O18' Na3 O16 Na2 -83.6(4) . .
O23' Na2 O16 Na3 -84.4(9) . .
O14 Na2 O16 Na3 148.90(19) . .
O23 Na2 O16 Na3 -104.7(2) . .
O15 Na2 O16 Na3 -4.27(16) . .
O12 Na2 O16 Na3 69.7(2) . .
O13 Na2 O16 Na3 -159.9(3) . .
O7 Na1 O13 C49 -6.1(11) 5_656 .
O12 Na1 O13 C49 107.8(5) . .
O3 Na1 O13 C49 -138.1(5) 5_656 .
O8 Na1 O13 C49 -22.3(5) 5_656 .
C25 Na1 O13 C49 -23.1(7) 5_656 .
C26 Na1 O13 C49 -24.8(5) 5_656 .
O7 Na1 O13 Na2 -139.3(8) 5_656 .
O12 Na1 O13 Na2 -25.39(15) . .
O3 Na1 O13 Na2 88.68(18) 5_656 .
O8 Na1 O13 Na2 -155.49(17) 5_656 .
C25 Na1 O13 Na2 -156.2(3) 5_656 .
C26 Na1 O13 Na2 -158.00(15) 5_656 .
O23' Na2 O13 C49 37.8(10) . .
O14 Na2 O13 C49 164.0(5) . .
O23 Na2 O13 C49 58.6(5) . .
O15 Na2 O13 C49 -35.2(5) . .
O12 Na2 O13 C49 -105.2(5) . .
O16 Na2 O13 C49 114.1(5) . .
O23' Na2 O13 Na1 167.6(9) . .
O14 Na2 O13 Na1 -66.29(17) . .
O23 Na2 O13 Na1 -171.6(2) . .
O15 Na2 O13 Na1 94.6(2) . .
O12 Na2 O13 Na1 24.50(15) . .
O16 Na2 O13 Na1 -116.1(3) . .
Na1 O13 C49 C50 -53.9(8) . .
Na2 O13 C49 C50 64.5(7) . .
O17 Na3 O19 C51 -86.5(7) . .
O16 Na3 O19 C51 47.2(7) . .
O15 Na3 O19 C51 152(6) . .
O22 Na3 O19 C51 148.9(7) . .
O17' Na3 O19 C51 -124.1(7) . .
O18' Na3 O19 C51 -45.9(7) . .
Na3 O19 C51 C52 176.3(6) . .
O20 Na4 O21 C53 59.9(14) . .
O1 Na4 O21 C53 -82.0(13) . .
O21' Na4 O21 C53 34.8(13) . .
O11 Na4 O21 C53 177.3(13) . .
O20' Na4 O21 C53 82.0(13) . .
O2 Na4 O21 C53 -50.4(16) . .
Na4 O21 C53 C54 99.4(17) . .
O20 Na4 O21' C53' 132.4(14) . .
O1 Na4 O21' C53' -9.2(13) . .
O11 Na4 O21' C53' -111.5(12) . .
O20' Na4 O21' C53' 155.3(13) . .
O2 Na4 O21' C53' 54.6(16) . .
O21 Na4 O21' C53' -73.1(17) . .
Na4 O21' C53' C54' 142.8(14) . .
