#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/10/7001030.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_7001030
loop_
_publ_author_name
'Shuvaev, Konstantin V.'
'Abedin, Tareque S. M.'
'McClary, Corey A.'
'Dawe, Louise N.'
'Collins, Julie L.'
'Thompson, Laurence K.'
_publ_section_title
;
 Ligand directed self-assembly vs. metal ion coordination
 algorithm---when does the ligand or the metal take control?
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              2926
_journal_page_last               2939
_journal_paper_doi               10.1039/b818939k
_journal_year                    2009
_chemical_formula_sum            'C54 H48 N33 Na Ni3 O33.5'
_chemical_formula_weight         1894.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.999(2)
_cell_angle_beta                 91.168(3)
_cell_angle_gamma                109.541(2)
_cell_formula_units_Z            2
_cell_length_a                   15.211(3)
_cell_length_b                   15.363(3)
_cell_length_c                   19.525(4)
_cell_measurement_reflns_used    875
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.83
_cell_measurement_theta_min      14.86
_cell_volume                     3931.1(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            48465
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular block'
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.267
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.0001(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1097
_refine_ls_number_reflns         13820
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0770P)²+9.4922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1530
_reflns_number_gt                10510
_reflns_number_total             13820
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818939k.txt
_cod_data_source_block           Compound1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C54 H48 N33 Na Ni3 O33.50'
_cod_database_code               7001030
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.16160(4) 0.38057(4) 0.08180(3) 0.01765(14) Uani 1 1 d . . .
Ni2 Ni 0.30147(4) 0.28455(4) 0.16851(3) 0.01826(14) Uani 1 1 d . . .
Ni3 Ni 0.59438(4) 0.10939(4) 0.34089(3) 0.01974(15) Uani 1 1 d . . .
O101 O 0.3367(2) 0.0811(3) 0.39794(19) 0.0344(8) Uani 1 1 d . . .
N101 N 0.6959(3) 0.2145(3) 0.4351(2) 0.0256(8) Uani 1 1 d . . .
C101 C 0.7818(3) 0.2143(4) 0.4518(3) 0.0307(11) Uani 1 1 d . . .
H10A H 0.8006 0.1653 0.4179 0.037 Uiso 1 1 calc R . .
O102 O 0.0134(2) 0.1287(2) 0.15836(18) 0.0264(7) Uani 1 1 d . . .
N102 N 0.5477(3) 0.3603(3) 0.4959(2) 0.0300(9) Uani 1 1 d . . .
H10B H 0.4929 0.3582 0.4817 0.036 Uiso 1 1 calc R . .
H10C H 0.5848 0.4117 0.5339 0.036 Uiso 1 1 calc R . .
C102 C 0.8431(4) 0.2830(4) 0.5164(3) 0.0407(13) Uani 1 1 d . . .
H10D H 0.9026 0.2814 0.5259 0.049 Uiso 1 1 calc R . .
N103 N 0.5247(2) 0.2026(3) 0.4013(2) 0.0219(8) Uani 1 1 d . . .
C103 C 0.8147(4) 0.3549(4) 0.5673(3) 0.0468(14) Uani 1 1 d . . .
H10E H 0.8544 0.4011 0.6123 0.056 Uiso 1 1 calc R . .
N104 N 0.4409(2) 0.2055(3) 0.3721(2) 0.0223(8) Uani 1 1 d . . .
H10F H 0.4455 0.2505 0.3548 0.027 Uiso 1 1 calc R . .
C104 C 0.7269(3) 0.3580(4) 0.5511(3) 0.0364(12) Uani 1 1 d . . .
H10G H 0.7070 0.4063 0.5846 0.044 Uiso 1 1 calc R . .
N105 N 0.3117(2) 0.2099(3) 0.28798(19) 0.0213(8) Uani 1 1 d . . .
H10H H 0.3713 0.2447 0.2958 0.026 Uiso 1 1 calc R . .
C105 C 0.6694(3) 0.2872(3) 0.4836(2) 0.0230(9) Uani 1 1 d . . .
N106 N 0.2533(2) 0.2163(3) 0.24061(19) 0.0200(7) Uani 1 1 d . . .
C106 C 0.5748(3) 0.2841(3) 0.4594(2) 0.0209(9) Uani 1 1 d . . .
N107 N 0.1571(2) 0.2104(2) 0.12863(18) 0.0174(7) Uani 1 1 d . . .
C107 C 0.3548(3) 0.1425(3) 0.3699(2) 0.0197(9) Uani 1 1 d . . .
N108 N 0.1153(2) 0.2320(3) 0.07462(18) 0.0171(7) Uani 1 1 d . . .
C108 C 0.2786(3) 0.1497(3) 0.3237(2) 0.0181(8) Uani 1 1 d . . .
N109 N 0.0937(3) 0.0705(3) -0.0156(2) 0.0218(8) Uani 1 1 d . . .
H10I H 0.1128 0.0523 0.0167 0.026 Uiso 1 1 calc R . .
H10J H 0.0763 0.0292 -0.0619 0.026 Uiso 1 1 calc R . .
C109 C 0.1829(3) 0.0978(3) 0.3174(2) 0.0241(9) Uani 1 1 d . . .
H10K H 0.1608 0.0592 0.3449 0.029 Uiso 1 1 calc R . .
N110 N 0.0918(2) 0.2982(3) -0.02804(19) 0.0201(7) Uani 1 1 d . . .
C110 C 0.1214(3) 0.1053(3) 0.2689(2) 0.0213(9) Uani 1 1 d . . .
H11A H 0.0563 0.0737 0.2637 0.026 Uiso 1 1 calc R . .
C111 C 0.1607(3) 0.1620(3) 0.2280(2) 0.0167(8) Uani 1 1 d . . .
C112 C 0.1024(3) 0.1667(3) 0.1668(2) 0.0176(8) Uani 1 1 d . . .
C113 C 0.0909(3) 0.1634(3) 0.0064(2) 0.0172(8) Uani 1 1 d . . .
C114 C 0.0644(3) 0.1970(3) -0.0509(2) 0.0184(8) Uani 1 1 d . . .
C115 C 0.0170(3) 0.1310(3) -0.1225(2) 0.0234(9) Uani 1 1 d . . .
H11B H -0.0006 0.0617 -0.1374 0.028 Uiso 1 1 calc R . .
C116 C -0.0042(3) 0.1694(4) -0.1721(3) 0.0301(11) Uani 1 1 d . . .
H11C H -0.0374 0.1262 -0.2201 0.036 Uiso 1 1 calc R . .
C117 C 0.0249(3) 0.2726(4) -0.1489(3) 0.0339(11) Uani 1 1 d . . .
H11D H 0.0126 0.3003 -0.1813 0.041 Uiso 1 1 calc R . .
C118 C 0.0728(3) 0.3342(4) -0.0769(3) 0.0276(10) Uani 1 1 d . . .
H11E H 0.0927 0.4038 -0.0616 0.033 Uiso 1 1 calc R . .
O201 O 0.4675(3) -0.0717(3) 0.10641(18) 0.0357(8) Uani 1 1 d . . .
N201 N 0.5408(2) -0.0026(3) 0.38136(19) 0.0205(8) Uani 1 1 d . . .
C201 C 0.5838(3) -0.0094(4) 0.4389(3) 0.0268(10) Uani 1 1 d . . .
H20A H 0.6362 0.0456 0.4700 0.032 Uiso 1 1 calc R . .
O202 O 0.3265(2) 0.2163(2) -0.05491(17) 0.0310(8) Uani 1 1 d . . .
N202 N 0.3340(3) -0.1292(3) 0.2389(2) 0.0316(9) Uani 1 1 d . . .
H20B H 0.3088 -0.1206 0.2033 0.038 Uiso 1 1 calc R . .
H20C H 0.3033 -0.1786 0.2505 0.038 Uiso 1 1 calc R . .
C202 C 0.5527(4) -0.0955(4) 0.4536(3) 0.0312(11) Uani 1 1 d . . .
H20D H 0.5838 -0.0981 0.4939 0.037 Uiso 1 1 calc R . .
N203 N 0.4737(2) 0.0109(3) 0.26409(19) 0.0192(7) Uani 1 1 d . . .
C203 C 0.4751(4) -0.1767(4) 0.4076(3) 0.0325(11) Uani 1 1 d . . .
H20E H 0.4543 -0.2359 0.4154 0.039 Uiso 1 1 calc R . .
N204 N 0.4307(3) 0.0319(3) 0.21028(19) 0.0214(8) Uani 1 1 d . . .
H20F H 0.3995 0.0711 0.2253 0.026 Uiso 1 1 calc R . .
C204 C 0.4278(4) -0.1700(3) 0.3492(3) 0.0295(10) Uani 1 1 d . . .
H20G H 0.3741 -0.2235 0.3184 0.035 Uiso 1 1 calc R . .
N205 N 0.3729(2) 0.1167(3) 0.13771(19) 0.0199(7) Uani 1 1 d . . .
H20H H 0.3738 0.1304 0.1847 0.024 Uiso 1 1 calc R . .
C205 C 0.4628(3) -0.0812(3) 0.3380(2) 0.0208(9) Uani 1 1 d . . .
N206 N 0.3468(2) 0.1703(3) 0.10826(19) 0.0195(7) Uani 1 1 d . . .
C206 C 0.4194(3) -0.0669(3) 0.2757(2) 0.0200(9) Uani 1 1 d . . .
N207 N 0.3207(2) 0.3022(3) 0.0700(2) 0.0192(7) Uani 1 1 d . . .
C207 C 0.4361(3) -0.0058(3) 0.1374(2) 0.0200(9) Uani 1 1 d . . .
N208 N 0.2901(2) 0.3721(3) 0.0562(2) 0.0195(7) Uani 1 1 d . . .
C208 C 0.3980(3) 0.0412(3) 0.0948(2) 0.0192(9) Uani 1 1 d . . .
N209 N 0.4487(3) 0.4742(3) 0.0728(2) 0.0301(9) Uani 1 1 d . . .
H20I H 0.4683 0.4288 0.0751 0.036 Uiso 1 1 calc R . .
H20J H 0.4887 0.5316 0.0769 0.036 Uiso 1 1 calc R . .
C209 C 0.3919(3) 0.0118(3) 0.0182(2) 0.0225(9) Uani 1 1 d . . .
H20K H 0.4030 -0.0455 -0.0119 0.027 Uiso 1 1 calc R . .
N210 N 0.2294(3) 0.5164(3) 0.0707(2) 0.0221(8) Uani 1 1 d . . .
C210 C 0.3688(3) 0.0709(3) -0.0115(2) 0.0237(9) Uani 1 1 d . . .
H21A H 0.3657 0.0559 -0.0625 0.028 Uiso 1 1 calc R . .
C211 C 0.3504(3) 0.1532(3) 0.0361(2) 0.0183(8) Uani 1 1 d . . .
C212 C 0.3306(3) 0.2285(3) 0.0127(2) 0.0194(9) Uani 1 1 d . . .
C213 C 0.3561(3) 0.4557(3) 0.0630(2) 0.0215(9) Uani 1 1 d . . .
C214 C 0.3205(3) 0.5340(3) 0.0607(2) 0.0211(9) Uani 1 1 d . . .
C215 C 0.3747(3) 0.6180(3) 0.0490(3) 0.0292(10) Uani 1 1 d . . .
H21B H 0.4372 0.6285 0.0424 0.035 Uiso 1 1 calc R . .
C216 C 0.3351(4) 0.6862(3) 0.0473(3) 0.0359(12) Uani 1 1 d . . .
H21C H 0.3698 0.7420 0.0380 0.043 Uiso 1 1 calc R . .
C217 C 0.2430(4) 0.6700(3) 0.0598(3) 0.0302(11) Uani 1 1 d . . .
H21D H 0.2154 0.7159 0.0606 0.036 Uiso 1 1 calc R . .
C218 C 0.1929(3) 0.5850(3) 0.0710(3) 0.0279(10) Uani 1 1 d . . .
H21E H 0.1309 0.5745 0.0791 0.033 Uiso 1 1 calc R . .
O301 O 0.6973(2) 0.3959(2) 0.3723(2) 0.0370(8) Uani 1 1 d . . .
N301 N 0.6884(2) 0.0440(3) 0.2864(2) 0.0221(8) Uani 1 1 d . . .
C301 C 0.7095(3) -0.0302(3) 0.2935(3) 0.0291(10) Uani 1 1 d . . .
H30A H 0.6832 -0.0546 0.3283 0.035 Uiso 1 1 calc R . .
O302 O 0.3781(2) 0.5948(2) 0.26750(19) 0.0298(7) Uani 1 1 d . . .
N302 N 0.7338(3) 0.2014(3) 0.1824(2) 0.0317(9) Uani 1 1 d . . .
H30B H 0.7175 0.2482 0.1789 0.038 Uiso 1 1 calc R . .
H30C H 0.7712 0.1797 0.1541 0.038 Uiso 1 1 calc R . .
C302 C 0.7685(3) -0.0726(4) 0.2518(3) 0.0331(11) Uani 1 1 d . . .
H30D H 0.7837 -0.1220 0.2600 0.040 Uiso 1 1 calc R . .
N303 N 0.6446(2) 0.1890(3) 0.2769(2) 0.0222(8) Uani 1 1 d . . .
C303 C 0.8036(4) -0.0401(4) 0.1983(3) 0.0421(13) Uani 1 1 d . . .
H30E H 0.8403 -0.0702 0.1675 0.050 Uiso 1 1 calc R . .
N304 N 0.6105(3) 0.2585(3) 0.2675(2) 0.0232(8) Uani 1 1 d . . .
H30F H 0.5713 0.2385 0.2275 0.028 Uiso 1 1 calc R . .
C304 C 0.7845(3) 0.0378(4) 0.1901(3) 0.0349(12) Uani 1 1 d . . .
H30G H 0.8092 0.0618 0.1547 0.042 Uiso 1 1 calc R . .
C305 C 0.7276(3) 0.0793(3) 0.2359(3) 0.0244(9) Uani 1 1 d . . .
N306 N 0.4956(2) 0.3436(3) 0.2513(2) 0.0216(8) Uani 1 1 d . . .
H30H H 0.4860 0.2804 0.2289 0.026 Uiso 1 1 calc R . .
C306 C 0.7016(3) 0.1628(3) 0.2309(3) 0.0242(10) Uani 1 1 d . . .
N307 N 0.4329(2) 0.3784(3) 0.2355(2) 0.0197(7) Uani 1 1 d . . .
C307 C 0.6350(3) 0.3538(3) 0.3167(2) 0.0210(9) Uani 1 1 d . . .
C308 C 0.5734(3) 0.4054(3) 0.3016(2) 0.0199(9) Uani 1 1 d . . .
N309 N 0.2881(2) 0.4227(3) 0.2218(2) 0.0196(7) Uani 1 1 d . . .
C309 C 0.5931(3) 0.5084(3) 0.3385(3) 0.0270(10) Uani 1 1 d . . .
H30I H 0.6482 0.5511 0.3730 0.032 Uiso 1 1 calc R . .
N310 N 0.2085(2) 0.4364(2) 0.1959(2) 0.0188(7) Uani 1 1 d . . .
C310 C 0.5280(3) 0.5446(3) 0.3220(3) 0.0263(10) Uani 1 1 d . . .
H31A H 0.5380 0.6130 0.3446 0.032 Uiso 1 1 calc R . .
N311 N 0.1458(3) 0.4132(3) 0.2992(2) 0.0279(9) Uani 1 1 d . . .
H31B H 0.1977 0.4141 0.3183 0.033 Uiso 1 1 calc R . .
H31C H 0.0975 0.4053 0.3216 0.033 Uiso 1 1 calc R . .
C311 C 0.4467(3) 0.4761(3) 0.2708(2) 0.0184(9) Uani 1 1 d . . .
C312 C 0.3658(3) 0.5042(3) 0.2519(2) 0.0183(9) Uani 1 1 d . . .
N312 N 0.0449(2) 0.4070(3) 0.1284(2) 0.0216(8) Uani 1 1 d . . .
C313 C 0.1402(3) 0.4241(3) 0.2342(2) 0.0187(9) Uani 1 1 d . . .
C314 C 0.0512(3) 0.4243(3) 0.2016(2) 0.0212(9) Uani 1 1 d . . .
C315 C -0.0197(3) 0.4419(3) 0.2423(3) 0.0272(10) Uani 1 1 d . . .
H31D H -0.0139 0.4532 0.2927 0.033 Uiso 1 1 calc R . .
C316 C -0.0986(3) 0.4422(4) 0.2066(3) 0.0324(11) Uani 1 1 d . . .
H31E H -0.1463 0.4549 0.2329 0.039 Uiso 1 1 calc R . .
C317 C -0.1062(3) 0.4234(4) 0.1312(3) 0.0303(11) Uani 1 1 d . . .
H31F H -0.1590 0.4228 0.1058 0.036 Uiso 1 1 calc R . .
C318 C -0.0330(3) 0.4056(3) 0.0948(3) 0.0263(10) Uani 1 1 d . . .
H31G H -0.0385 0.3919 0.0439 0.032 Uiso 1 1 calc R . .
N1 N 0.1832(3) 0.9201(3) 0.0951(2) 0.0268(9) Uani 1 1 d . . .
O1 O 0.1699(3) 0.8378(3) 0.0417(2) 0.0525(11) Uani 1 1 d . . .
O2 O 0.2171(2) 0.9359(3) 0.1592(2) 0.0401(9) Uani 1 1 d . . .
O3 O 0.1601(2) 0.9845(2) 0.0836(2) 0.0320(8) Uani 1 1 d . . .
N2 N 0.5998(3) 0.3130(4) 0.1166(2) 0.0364(10) Uani 1 1 d . . .
O4 O 0.5568(3) 0.3546(4) 0.0943(3) 0.0720(16) Uani 1 1 d . . .
O5 O 0.5652(3) 0.2207(3) 0.1008(2) 0.0505(10) Uani 1 1 d . . .
O6 O 0.6808(2) 0.3645(3) 0.1578(2) 0.0410(9) Uani 1 1 d . . .
N3 N 0.3052(3) 0.3844(3) 0.4313(2) 0.0457(12) Uani 1 1 d D . .
O7 O 0.2154(3) 0.3452(4) 0.4181(3) 0.0516(7) Uiso 0.80 1 d PD . .
O8 O 0.3390(3) 0.4410(4) 0.3991(3) 0.0516(7) Uiso 0.80 1 d PD . .
O9 O 0.3473(4) 0.3612(4) 0.4712(3) 0.0516(7) Uiso 0.80 1 d PD . .
O7A O 0.3911(6) 0.4195(13) 0.4252(11) 0.0516(7) Uiso 0.20 1 d PD . .
O8A O 0.2542(10) 0.4284(13) 0.4241(11) 0.0516(7) Uiso 0.20 1 d PD . .
O9A O 0.2913(12) 0.3317(13) 0.4685(10) 0.0516(7) Uiso 0.20 1 d PD . .
Na1 Na 0.4576(7) 0.1961(7) 0.2607(5) 0.016(4) Uiso 0.152(7) 1 d P . .
O2W O 0.5515(3) 0.8247(3) 0.1568(2) 0.0426(9) Uani 1 1 d . . .
O3W O 0.3650(3) 0.3588(3) -0.1139(2) 0.0449(9) Uani 1 1 d . . .
O4W O 0.5489(3) 0.7152(3) 0.2386(2) 0.0425(9) Uani 1 1 d . . .
O5W O -0.1232(2) 0.1734(3) 0.0984(2) 0.0413(9) Uani 1 1 d . . .
O6W O 0.9566(6) 0.0887(7) 0.3934(5) 0.0838(12) Uiso 0.70 1 d P . .
O6WA O 0.9963(15) 0.1075(15) 0.4223(12) 0.0838(12) Uiso 0.30 1 d P . .
O7W O 0.8303(6) 0.0810(6) 0.6028(5) 0.0838(12) Uiso 0.70 1 d P . .
O7WA O 0.9006(13) 0.0933(14) 0.5420(11) 0.0838(12) Uiso 0.30 1 d P . .
O8W O 1.1247(6) 0.2208(6) 0.4899(5) 0.0838(12) Uiso 0.70 1 d P . .
O8WA O 1.1774(15) 0.2205(15) 0.5056(11) 0.0838(12) Uiso 0.30 1 d P . .
O9W O 0.0216(4) 0.0989(4) -0.3499(3) 0.0889(17) Uani 1 1 d . . .
O10W O 0.9223(4) 0.2865(4) 0.6843(3) 0.0756(14) Uani 1 1 d . . .
O11W O 0.6972(3) 0.7759(4) 0.3530(3) 0.0684(13) Uani 1 1 d . . .
O12W O 1.0794(3) 0.3485(4) 0.6109(3) 0.0718(13) Uani 1 1 d . . .
O13W O 0.8334(3) 0.7009(4) 0.2913(3) 0.0684(13) Uani 1 1 d . . .
O14W O 0.8880(3) 0.4973(3) 0.4360(2) 0.0567(11) Uani 1 1 d . . .
O15W O 0.7534(3) 0.5586(3) 0.1508(3) 0.0614(12) Uani 1 1 d . . .
O16W O 0.7746(3) 0.3236(3) 0.7560(2) 0.0521(10) Uani 1 1 d . . .
O17W O 1.0174(3) 0.4031(3) 0.4093(2) 0.0550(11) Uani 1 1 d . . .
O18W O 0.8097(9) -0.0062(10) 0.4548(7) 0.101(4) Uiso 0.50 1 d P . .
O19W O 0.7807(7) -0.1034(7) 0.4891(5) 0.063(2) Uiso 0.50 1 d P . .
O20W O 0.9512(4) 0.2021(4) 0.3162(4) 0.0939(18) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N208 Ni1 N310 92.36(14) . . ?
N208 Ni1 N110 94.35(14) . . ?
N310 Ni1 N110 166.84(13) . . ?
N208 Ni1 N210 77.48(13) . . ?
N310 Ni1 N210 96.17(14) . . ?
N110 Ni1 N210 96.33(14) . . ?
N208 Ni1 N108 89.81(13) . . ?
N310 Ni1 N108 90.57(13) . . ?
N110 Ni1 N108 78.16(13) . . ?
N210 Ni1 N108 165.81(14) . . ?
N208 Ni1 N312 169.19(14) . . ?
N310 Ni1 N312 77.28(13) . . ?
N110 Ni1 N312 96.42(14) . . ?
N210 Ni1 N312 100.32(13) . . ?
N108 Ni1 N312 93.33(13) . . ?
N207 Ni2 N206 76.50(13) . . ?
N207 Ni2 N106 159.71(14) . . ?
N206 Ni2 N106 91.12(14) . . ?
N207 Ni2 N309 93.58(13) . . ?
N206 Ni2 N309 164.48(13) . . ?
N106 Ni2 N309 101.53(14) . . ?
N207 Ni2 N107 89.54(13) . . ?
N206 Ni2 N107 99.15(14) . . ?
N106 Ni2 N107 76.44(13) . . ?
N309 Ni2 N107 92.59(13) . . ?
N207 Ni2 N307 101.96(14) . . ?
N206 Ni2 N307 94.36(14) . . ?
N106 Ni2 N307 94.88(14) . . ?
N309 Ni2 N307 75.81(13) . . ?
N107 Ni2 N307 164.01(14) . . ?
N303 Ni3 N203 93.89(14) . . ?
N303 Ni3 N201 165.54(14) . . ?
N203 Ni3 N201 77.48(13) . . ?
N303 Ni3 N103 95.09(14) . . ?
N203 Ni3 N103 92.19(14) . . ?
N201 Ni3 N103 96.80(14) . . ?
N303 Ni3 N101 93.54(15) . . ?
N203 Ni3 N101 167.37(14) . . ?
N201 Ni3 N101 97.13(14) . . ?
N103 Ni3 N101 76.99(14) . . ?
N303 Ni3 N301 77.41(13) . . ?
N203 Ni3 N301 97.53(14) . . ?
N201 Ni3 N301 92.08(13) . . ?
N103 Ni3 N301 168.06(14) . . ?
N101 Ni3 N301 94.04(14) . . ?
N303 Ni3 Na1 57.23(19) . . ?
N203 Ni3 Na1 58.94(19) . . ?
N201 Ni3 Na1 124.46(19) . . ?
N103 Ni3 Na1 56.16(19) . . ?
N101 Ni3 Na1 117.75(19) . . ?
N301 Ni3 Na1 124.02(19) . . ?
C101 N101 C105 118.6(4) . . ?
C101 N101 Ni3 126.2(3) . . ?
C105 N101 Ni3 115.3(3) . . ?
N101 C101 C102 123.0(5) . . ?
C101 C102 C103 118.5(5) . . ?
C106 N103 N104 114.3(3) . . ?
C106 N103 Ni3 117.3(3) . . ?
N104 N103 Ni3 124.7(3) . . ?
C106 N103 Na1 125.5(3) . . ?
N104 N103 Na1 46.5(3) . . ?
Ni3 N103 Na1 86.5(2) . . ?
C102 C103 C104 119.9(5) . . ?
C107 N104 N103 123.6(4) . . ?
C107 N104 Na1 108.9(4) . . ?
N103 N104 Na1 105.2(4) . . ?
C103 C104 C105 118.3(5) . . ?
N106 N105 C108 120.2(3) . . ?
N106 N105 Na1 122.3(3) . . ?
C108 N105 Na1 104.9(4) . . ?
N101 C105 C104 121.7(4) . . ?
N101 C105 C106 115.0(4) . . ?
C104 C105 C106 123.3(4) . . ?
N105 N106 C111 120.1(3) . . ?
N105 N106 Ni2 122.0(3) . . ?
C111 N106 Ni2 116.7(3) . . ?
N103 C106 N102 125.4(4) . . ?
N103 C106 C105 114.3(4) . . ?
N102 C106 C105 120.3(4) . . ?
C112 N107 N108 118.8(3) . . ?
C112 N107 Ni2 119.5(3) . . ?
N108 N107 Ni2 119.1(2) . . ?
O101 C107 N104 125.6(4) . . ?
O101 C107 C108 121.7(4) . . ?
N104 C107 C108 112.6(4) . . ?
O101 C107 Na1 142.0(4) . . ?
N104 C107 Na1 45.1(3) . . ?
C108 C107 Na1 79.3(3) . . ?
C113 N108 N107 116.9(3) . . ?
C113 N108 Ni1 113.9(3) . . ?
N107 N108 Ni1 119.6(2) . . ?
N105 C108 C109 122.3(4) . . ?
N105 C108 C107 114.0(3) . . ?
C109 C108 C107 123.7(4) . . ?
N105 C108 Na1 49.5(3) . . ?
C109 C108 Na1 152.6(4) . . ?
C107 C108 Na1 70.9(3) . . ?
C110 C109 C108 117.7(4) . . ?
C118 N110 C114 118.4(4) . . ?
C118 N110 Ni1 127.4(3) . . ?
C114 N110 Ni1 114.2(3) . . ?
C109 C110 C111 117.5(4) . . ?
N106 C111 C110 121.8(4) . . ?
N106 C111 C112 115.4(3) . . ?
C110 C111 C112 122.8(4) . . ?
O102 C112 N107 130.1(4) . . ?
O102 C112 C111 119.0(3) . . ?
N107 C112 C111 110.9(3) . . ?
N108 C113 N109 125.5(4) . . ?
N108 C113 C114 114.8(4) . . ?
N109 C113 C114 119.6(4) . . ?
N110 C114 C115 121.7(4) . . ?
N110 C114 C113 114.9(4) . . ?
C115 C114 C113 123.4(4) . . ?
C114 C115 C116 119.3(4) . . ?
C117 C116 C115 118.9(4) . . ?
C116 C117 C118 118.8(4) . . ?
N110 C118 C117 122.9(4) . . ?
C201 N201 C205 118.5(4) . . ?
C201 N201 Ni3 125.9(3) . . ?
C205 N201 Ni3 114.8(3) . . ?
N201 C201 C202 122.4(4) . . ?
C203 C202 C201 118.7(4) . . ?
C206 N203 N204 114.5(3) . . ?
C206 N203 Ni3 118.2(3) . . ?
N204 N203 Ni3 125.2(3) . . ?
C206 N203 Na1 136.2(3) . . ?
N204 N203 Na1 45.9(3) . . ?
Ni3 N203 Na1 84.5(2) . . ?
C202 C203 C204 119.7(4) . . ?
C207 N204 N203 123.6(3) . . ?
C207 N204 Na1 114.9(4) . . ?
N203 N204 Na1 106.9(3) . . ?
C203 C204 C205 118.3(4) . . ?
N206 N205 C208 120.1(4) . . ?
N206 N205 Na1 119.4(3) . . ?
C208 N205 Na1 111.8(4) . . ?
N201 C205 C204 122.3(4) . . ?
N201 C205 C206 114.8(4) . . ?
C204 C205 C206 122.9(4) . . ?
N205 N206 C211 120.2(3) . . ?
N205 N206 Ni2 123.2(3) . . ?
C211 N206 Ni2 116.5(3) . . ?
N203 C206 N202 126.5(4) . . ?
N203 C206 C205 113.5(4) . . ?
N202 C206 C205 120.1(4) . . ?
C212 N207 N208 118.7(3) . . ?
C212 N207 Ni2 118.7(3) . . ?
N208 N207 Ni2 118.8(2) . . ?
O201 C207 N204 125.5(4) . . ?
O201 C207 C208 121.8(4) . . ?
N204 C207 C208 112.8(4) . . ?
O201 C207 Na1 150.4(4) . . ?
N204 C207 Na1 41.6(3) . . ?
C208 C207 Na1 78.4(3) . . ?
C213 N208 N207 115.9(3) . . ?
C213 N208 Ni1 116.4(3) . . ?
N207 N208 Ni1 119.8(2) . . ?
N205 C208 C209 122.2(4) . . ?
N205 C208 C207 114.0(4) . . ?
C209 C208 C207 123.7(4) . . ?
N205 C208 Na1 44.8(3) . . ?
C209 C208 Na1 154.6(3) . . ?
C207 C208 Na1 73.3(3) . . ?
C210 C209 C208 117.1(4) . . ?
C218 N210 C214 117.9(4) . . ?
C218 N210 Ni1 127.9(3) . . ?
C214 N210 Ni1 114.2(3) . . ?
C209 C210 C211 118.4(4) . . ?
N206 C211 C210 121.2(4) . . ?
N206 C211 C212 114.4(3) . . ?
C210 C211 C212 124.4(4) . . ?
O202 C212 N207 128.5(4) . . ?
O202 C212 C211 119.8(4) . . ?
N207 C212 C211 111.7(4) . . ?
N208 C213 N209 124.9(4) . . ?
N208 C213 C214 114.1(4) . . ?
N209 C213 C214 120.9(4) . . ?
N210 C214 C215 121.9(4) . . ?
N210 C214 C213 114.4(4) . . ?
C215 C214 C213 123.6(4) . . ?
C216 C215 C214 119.4(4) . . ?
C215 C216 C217 118.7(4) . . ?
C218 C217 C216 119.0(4) . . ?
N210 C218 C217 123.0(4) . . ?
C301 N301 C305 117.7(4) . . ?
C301 N301 Ni3 127.5(3) . . ?
C305 N301 Ni3 114.7(3) . . ?
N301 C301 C302 123.4(4) . . ?
C303 C302 C301 118.4(4) . . ?
C306 N303 N304 114.8(4) . . ?
C306 N303 Ni3 119.0(3) . . ?
N304 N303 Ni3 125.2(3) . . ?
C306 N303 Na1 135.3(3) . . ?
N304 N303 Na1 46.2(3) . . ?
Ni3 N303 Na1 86.3(2) . . ?
C302 C303 C304 119.8(5) . . ?
C307 N304 N303 124.1(4) . . ?
C307 N304 Na1 103.5(4) . . ?
N303 N304 Na1 106.2(4) . . ?
C303 C304 C305 118.6(4) . . ?
N301 C305 C304 122.1(4) . . ?
N301 C305 C306 115.0(4) . . ?
C304 C305 C306 122.9(4) . . ?
N307 N306 C308 120.5(4) . . ?
N307 N306 Na1 123.9(4) . . ?
C308 N306 Na1 105.7(4) . . ?
N303 C306 N302 126.0(4) . . ?
N303 C306 C305 113.6(4) . . ?
N302 C306 C305 120.4(4) . . ?
N306 N307 C311 120.1(4) . . ?
N306 N307 Ni2 122.9(3) . . ?
C311 N307 Ni2 116.4(3) . . ?
O301 C307 N304 125.2(4) . . ?
O301 C307 C308 121.5(4) . . ?
N304 C307 C308 113.1(4) . . ?
O301 C307 Na1 139.6(4) . . ?
N304 C307 Na1 49.1(3) . . ?
C308 C307 Na1 77.6(3) . . ?
N306 C308 C309 122.0(4) . . ?
N306 C308 C307 114.3(4) . . ?
C309 C308 C307 123.6(4) . . ?
N306 C308 Na1 47.9(3) . . ?
C309 C308 Na1 152.8(4) . . ?
C307 C308 Na1 71.8(3) . . ?
C312 N309 N310 116.3(3) . . ?
C312 N309 Ni2 118.4(3) . . ?
N310 N309 Ni2 118.3(2) . . ?
C310 C309 C308 117.4(4) . . ?
C313 N310 N309 114.2(3) . . ?
C313 N310 Ni1 113.2(3) . . ?
N309 N310 Ni1 120.0(2) . . ?
C309 C310 C311 118.1(4) . . ?
N307 C311 C310 121.8(4) . . ?
N307 C311 C312 114.5(4) . . ?
C310 C311 C312 123.7(4) . . ?
O302 C312 N309 129.6(4) . . ?
O302 C312 C311 120.3(4) . . ?
N309 C312 C311 110.1(3) . . ?
C318 N312 C314 117.8(4) . . ?
C318 N312 Ni1 128.7(3) . . ?
C314 N312 Ni1 113.5(3) . . ?
N310 C313 N311 125.1(4) . . ?
N310 C313 C314 114.8(4) . . ?
N311 C313 C314 120.1(4) . . ?
N312 C314 C315 122.2(4) . . ?
N312 C314 C313 114.0(4) . . ?
C315 C314 C313 123.8(4) . . ?
C316 C315 C314 118.8(4) . . ?
C315 C316 C317 119.5(4) . . ?
C318 C317 C316 118.0(4) . . ?
N312 C318 C317 123.7(4) . . ?
O3 N1 O2 120.9(4) . . ?
O3 N1 O1 119.2(4) . . ?
O2 N1 O1 119.9(4) . . ?
O4 N2 O5 121.3(5) . . ?
O4 N2 O6 120.0(5) . . ?
O5 N2 O6 118.7(4) . . ?
O9 N3 O8A 149.7(10) . . ?
O9 N3 O8 128.0(4) . . ?
O8A N3 O8 67.4(8) . . ?
O9 N3 O9A 38.3(7) . . ?
O8A N3 O9A 124.4(8) . . ?
O8 N3 O9A 166.4(8) . . ?
O9 N3 O7A 74.9(7) . . ?
O8A N3 O7A 118.0(8) . . ?
O8 N3 O7A 53.7(7) . . ?
O9A N3 O7A 112.8(7) . . ?
O9 N3 O7 118.2(4) . . ?
O8A N3 O7 56.1(8) . . ?
O8 N3 O7 113.8(4) . . ?
O9A N3 O7 79.8(8) . . ?
O7A N3 O7 163.7(9) . . ?
O8A O7 N3 60.0(4) . . ?
O8A O7 O9A 102.2(8) . . ?
N3 O7 O9A 49.5(4) . . ?
O7A O8 N3 64.2(5) . . ?
O7A O8 O8A 116.8(7) . . ?
N3 O8 O8A 55.7(4) . . ?
O9A O9 N3 72.9(6) . . ?
O9A O9 O7A 126.1(8) . . ?
N3 O9 O7A 53.9(4) . . ?
O8 O7A N3 62.1(4) . . ?
O8 O7A O9 112.8(5) . . ?
N3 O7A O9 51.1(4) . . ?
O7 O8A N3 64.0(5) . . ?
O7 O8A O8 111.6(9) . . ?
N3 O8A O8 57.0(4) . . ?
O9 O9A N3 68.7(5) . . ?
O9 O9A O7 119.4(6) . . ?
N3 O9A O7 50.6(5) . . ?
N104 Na1 N304 103.4(4) . . ?
N104 Na1 N204 95.7(4) . . ?
N304 Na1 N204 100.4(4) . . ?
N104 Na1 N306 113.7(4) . . ?
N304 Na1 N306 71.9(3) . . ?
N204 Na1 N306 150.6(5) . . ?
N104 Na1 N105 69.5(3) . . ?
N304 Na1 N105 152.9(5) . . ?
N204 Na1 N105 106.2(4) . . ?
N306 Na1 N105 86.8(4) . . ?
N104 Na1 N205 141.2(5) . . ?
N304 Na1 N205 113.9(4) . . ?
N204 Na1 N205 68.1(3) . . ?
N306 Na1 N205 88.7(4) . . ?
N105 Na1 N205 81.2(3) . . ?
N104 Na1 C307 90.3(4) . . ?
N304 Na1 C307 27.47(18) . . ?
N204 Na1 C307 126.3(4) . . ?
N306 Na1 C307 55.1(2) . . ?
N105 Na1 C307 125.6(4) . . ?
N205 Na1 C307 128.1(4) . . ?
N104 Na1 N103 28.32(17) . . ?
N304 Na1 N103 77.9(3) . . ?
N204 Na1 N103 88.4(3) . . ?
N306 Na1 N103 116.4(4) . . ?
N105 Na1 N103 97.8(3) . . ?
N205 Na1 N103 154.9(4) . . ?
C307 Na1 N103 72.8(3) . . ?
N104 Na1 C107 26.00(17) . . ?
N304 Na1 C107 127.6(4) . . ?
N204 Na1 C107 82.1(3) . . ?
N306 Na1 C107 125.6(4) . . ?
N105 Na1 C107 53.3(2) . . ?
N205 Na1 C107 115.2(4) . . ?
C307 Na1 C107 116.2(4) . . ?
N103 Na1 C107 49.8(2) . . ?
N104 Na1 C308 97.4(4) . . ?
N304 Na1 C308 53.6(2) . . ?
N204 Na1 C308 153.0(4) . . ?
N306 Na1 C308 26.38(17) . . ?
N105 Na1 C308 100.5(4) . . ?
N205 Na1 C308 112.9(4) . . ?
C307 Na1 C308 30.60(15) . . ?
N103 Na1 C308 92.1(3) . . ?
C107 Na1 C308 118.2(4) . . ?
N104 Na1 N303 92.3(4) . . ?
N304 Na1 N303 27.61(17) . . ?
N204 Na1 N303 76.4(3) . . ?
N306 Na1 N303 99.5(4) . . ?
N105 Na1 N303 161.7(4) . . ?
N205 Na1 N303 115.9(4) . . ?
C307 Na1 N303 50.0(2) . . ?
N103 Na1 N303 64.0(2) . . ?
C107 Na1 N303 110.3(3) . . ?
C308 Na1 N303 79.6(3) . . ?
N104 Na1 N203 74.3(3) . . ?
N304 Na1 N203 89.1(3) . . ?
N204 Na1 N203 27.20(16) . . ?
N306 Na1 N203 160.5(4) . . ?
N105 Na1 N203 112.7(4) . . ?
N205 Na1 N203 95.3(3) . . ?
C307 Na1 N203 108.9(3) . . ?
N103 Na1 N203 61.7(2) . . ?
C107 Na1 N203 69.6(2) . . ?
C308 Na1 N203 139.4(4) . . ?
N303 Na1 N203 61.6(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N208 2.061(3) . ?
Ni1 N310 2.074(4) . ?
Ni1 N110 2.075(4) . ?
Ni1 N210 2.092(3) . ?
Ni1 N108 2.099(3) . ?
Ni1 N312 2.101(4) . ?
Ni2 N207 2.054(3) . ?
Ni2 N206 2.057(3) . ?
Ni2 N106 2.062(3) . ?
Ni2 N309 2.067(3) . ?
Ni2 N107 2.078(3) . ?
Ni2 N307 2.083(3) . ?
Ni3 N303 2.049(4) . ?
Ni3 N203 2.058(3) . ?
Ni3 N201 2.087(4) . ?
Ni3 N103 2.089(4) . ?
Ni3 N101 2.090(4) . ?
Ni3 N301 2.100(4) . ?
Ni3 Na1 3.441(10) . ?
O101 C107 1.218(5) . ?
N101 C101 1.342(6) . ?
N101 C105 1.353(6) . ?
C101 C102 1.367(7) . ?
O102 C112 1.262(5) . ?
N102 C106 1.327(6) . ?
C102 C103 1.381(8) . ?
N103 C106 1.302(6) . ?
N103 N104 1.407(5) . ?
N103 Na1 2.863(10) . ?
C103 C104 1.387(7) . ?
N104 C107 1.331(5) . ?
N104 Na1 2.151(10) . ?
C104 C105 1.389(7) . ?
N105 N106 1.322(5) . ?
N105 C108 1.335(5) . ?
N105 Na1 2.351(10) . ?
C105 C106 1.484(6) . ?
N106 C111 1.336(5) . ?
N107 C112 1.314(5) . ?
N107 N108 1.415(5) . ?
C107 C108 1.512(6) . ?
C107 Na1 2.873(10) . ?
N108 C113 1.300(5) . ?
C108 C109 1.383(6) . ?
C108 Na1 2.988(10) . ?
N109 C113 1.344(5) . ?
C109 C110 1.378(6) . ?
N110 C118 1.337(6) . ?
N110 C114 1.353(5) . ?
C110 C111 1.396(6) . ?
C111 C112 1.510(6) . ?
C113 C114 1.494(6) . ?
C114 C115 1.383(6) . ?
C115 C116 1.389(6) . ?
C116 C117 1.378(7) . ?
C117 C118 1.380(7) . ?
O201 C207 1.225(5) . ?
N201 C201 1.343(6) . ?
N201 C205 1.348(6) . ?
C201 C202 1.388(7) . ?
O202 C212 1.259(5) . ?
N202 C206 1.318(6) . ?
C202 C203 1.375(7) . ?
N203 C206 1.308(5) . ?
N203 N204 1.415(5) . ?
N203 Na1 2.961(10) . ?
C203 C204 1.389(7) . ?
N204 C207 1.336(5) . ?
N204 Na1 2.221(10) . ?
C204 C205 1.390(6) . ?
N205 N206 1.317(5) . ?
N205 C208 1.332(5) . ?
N205 Na1 2.355(10) . ?
C205 C206 1.493(6) . ?
N206 C211 1.339(5) . ?
N207 C212 1.315(5) . ?
N207 N208 1.411(5) . ?
C207 C208 1.502(6) . ?
C207 Na1 3.036(11) . ?
N208 C213 1.295(5) . ?
C208 C209 1.382(6) . ?
C208 Na1 3.106(11) . ?
N209 C213 1.335(6) . ?
C209 C210 1.373(6) . ?
N210 C218 1.344(6) . ?
N210 C214 1.353(6) . ?
C210 C211 1.382(6) . ?
C211 C212 1.504(6) . ?
C213 C214 1.489(6) . ?
C214 C215 1.383(6) . ?
C215 C216 1.382(7) . ?
C216 C217 1.382(7) . ?
C217 C218 1.373(6) . ?
O301 C307 1.231(5) . ?
N301 C301 1.335(6) . ?
N301 C305 1.353(6) . ?
C301 C302 1.384(7) . ?
O302 C312 1.255(5) . ?
N302 C306 1.317(6) . ?
C302 C303 1.363(7) . ?
N303 C306 1.309(6) . ?
N303 N304 1.399(5) . ?
N303 Na1 2.899(10) . ?
C303 C304 1.385(7) . ?
N304 C307 1.330(6) . ?
N304 Na1 2.179(10) . ?
C304 C305 1.388(6) . ?
C305 C306 1.497(6) . ?
N306 N307 1.320(5) . ?
N306 C308 1.331(5) . ?
N306 Na1 2.223(10) . ?
N307 C311 1.334(5) . ?
C307 C308 1.503(6) . ?
C307 Na1 2.805(10) . ?
C308 C309 1.391(6) . ?
C308 Na1 2.883(10) . ?
N309 C312 1.319(5) . ?
N309 N310 1.412(5) . ?
C309 C310 1.371(6) . ?
N310 C313 1.295(5) . ?
C310 C311 1.389(6) . ?
N311 C313 1.346(6) . ?
C311 C312 1.513(6) . ?
N312 C318 1.334(6) . ?
N312 C314 1.348(6) . ?
C313 C314 1.486(6) . ?
C314 C315 1.391(6) . ?
C315 C316 1.378(6) . ?
C316 C317 1.384(7) . ?
C317 C318 1.382(6) . ?
N1 O3 1.243(5) . ?
N1 O2 1.247(5) . ?
N1 O1 1.249(5) . ?
N2 O4 1.226(5) . ?
N2 O5 1.244(6) . ?
N2 O6 1.274(6) . ?
N3 O9 1.217(4) . ?
N3 O8A 1.223(5) . ?
N3 O8 1.242(4) . ?
N3 O9A 1.249(5) . ?
N3 O7A 1.264(5) . ?
N3 O7 1.270(4) . ?
O7 O8A 1.172(16) . ?
O7 O9A 1.616(14) . ?
O8 O7A 1.132(14) . ?
O8 O8A 1.367(14) . ?
O9 O9A 0.811(15) . ?
O9 O7A 1.510(13) . ?
O6W O6WA 0.72(2) . ?
O7W O7WA 1.63(2) . ?
O8W O8WA 0.855(19) . ?
O18W O19W 1.788(16) . ?
