#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/22/4322258.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_4322258
loop_
_publ_author_name
'Matthias Konrad'
'Franc Meyer'
'Albrecht Jacobi'
'Peter Kircher'
'Peter Rutsch'
'Laszlo Zsolnai'
_publ_contact_author
;
       Dr. Franc Meyer
       Anorganisch-Chemisches Institut
       Ruprecht-Karls Universitaet Heidelberg
       Im Neuenheimer Feld 270
       69120 Heidelberg
       Bundesrepublik Deutschland
;
_publ_contact_author_email       Franc@sun0.urz.uni-heidelberg.de
_publ_contact_author_fax         '049 6221 54-5707'
_publ_contact_author_phone       '0049 6221 54-8315'
_publ_section_title
;
 Coordination and Conversion of Urea at Dinuclear μ-Acetato Nickel(II)
 Complexes with Symmetric and Asymmetric Cores
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4559
_journal_page_last               4566
_journal_paper_doi               10.1021/ic990137u
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C40.8 H57.6 B0.8 N4.8 Na0.8 Ni1.6 O7.2'
_chemical_formula_weight         851.49
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.129(3)
_cell_length_b                   9.900(2)
_cell_length_c                   37.062(7)
_cell_measurement_temperature    200
_cell_volume                     5446.4(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_method       'O-Scan    '
_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  0.0922
_diffrn_reflns_av_sigmaI/netI    0.1834
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            10492
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         10090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.2190
_refine_ls_R_factor_gt           0.0975
_refine_ls_shift/su_max          1.177
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1149P)²+3.5353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2055
_refine_ls_wR_factor_ref         0.2725
_reflns_number_gt                4658
_reflns_number_total             10090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990137u_5.cif
_cod_data_source_block           fmuk
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1149P)^2^+3.5353P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1149P)^2^+3.5353P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum
'C40.80 H57.60 B0.80 N4.80 Na0.80 Ni1.60 O7.20'
_cod_database_code               4322258
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.01437(8) 0.77302(12) 0.11432(3) 0.0262(3) Uani 1 d . . .
Ni2 Ni -0.22547(8) 1.01331(14) 0.10294(3) 0.0349(4) Uani 1 d . . .
Na Na -0.0755(2) 0.9952(4) 0.05094(9) 0.0312(8) Uani 1 d . . .
N1 N -0.0249(5) 0.9529(8) 0.13156(19) 0.0319(19) Uani 1 d . . .
N2 N -0.1065(5) 1.0033(9) 0.13705(18) 0.037(2) Uani 1 d . . .
N3 N 0.1476(5) 0.8570(8) 0.1342(2) 0.0326(19) Uani 1 d . . .
N4 N 0.0343(5) 0.6732(8) 0.16555(19) 0.0318(18) Uani 1 d . . .
N5 N -0.2434(6) 1.1782(12) 0.1387(2) 0.062(3) Uani 1 d . . .
N6 N -0.3170(6) 0.9116(13) 0.1291(3) 0.069(3) Uani 1 d . . .
C1 C 0.0413(6) 1.0264(10) 0.1515(2) 0.033(2) Uani 1 d . . .
C2 C 0.0062(8) 1.1251(12) 0.1693(3) 0.057(3) Uani 1 d . . .
H2 H 0.0378 1.1900 0.1848 0.03(3) Uiso 1 calc R . .
C3 C -0.0882(7) 1.1108(12) 0.1598(3) 0.049(3) Uani 1 d . . .
C4 C 0.1356(6) 0.9989(10) 0.1474(3) 0.041(3) Uani 1 d . . .
H4A H 0.1757 1.0127 0.1708 0.063(10) Uiso 1 calc R . .
H4B H 0.1522 1.0626 0.1299 0.063(10) Uiso 1 calc R . .
C5 C 0.2099(6) 0.8597(11) 0.1085(3) 0.042(3) Uani 1 d . . .
H5A H 0.2658 0.8998 0.1203 0.086(10) Uiso 1 calc R . .
H5B H 0.1841 0.9119 0.0873 0.086(10) Uiso 1 calc R . .
H5C H 0.2206 0.7692 0.1011 0.086(10) Uiso 1 calc R . .
C6 C 0.1846(6) 0.7644(11) 0.1654(3) 0.042(3) Uani 1 d . . .
H6A H 0.2375 0.8048 0.1805 0.063(10) Uiso 1 calc R . .
H6B H 0.2023 0.6795 0.1559 0.063(10) Uiso 1 calc R . .
C7 C 0.1141(6) 0.7387(10) 0.1886(2) 0.039(2) Uani 1 d . . .
H7A H 0.1388 0.6806 0.2092 0.063(10) Uiso 1 calc R . .
H7B H 0.0965 0.8234 0.1983 0.063(10) Uiso 1 calc R . .
C8 C 0.0484(8) 0.5262(10) 0.1610(3) 0.048(3) Uani 1 d . . .
H8A H 0.0984 0.5126 0.1489 0.086(10) Uiso 1 calc R . .
H8B H -0.0049 0.4873 0.1464 0.086(10) Uiso 1 calc R . .
H8C H 0.0608 0.4836 0.1847 0.086(10) Uiso 1 calc R . .
C9 C -0.0433(7) 0.6900(11) 0.1839(3) 0.044(3) Uani 1 d . . .
H9A H -0.0308 0.6462 0.2074 0.086(10) Uiso 1 calc R . .
H9B H -0.0958 0.6501 0.1690 0.086(10) Uiso 1 calc R . .
H9C H -0.0538 0.7844 0.1871 0.086(10) Uiso 1 calc R . .
C10 C -0.1658(7) 1.1796(15) 0.1698(4) 0.086(5) Uani 1 d . . .
H10A H -0.1497 1.2723 0.1767 0.063(10) Uiso 1 calc R . .
H10B H -0.1822 1.1350 0.1909 0.063(10) Uiso 1 calc R . .
C11 C -0.2479(12) 1.3162(16) 0.1219(4) 0.123(8) Uani 1 d . . .
H11A H -0.3033 1.3254 0.1044 0.086(10) Uiso 1 calc R . .
H11B H -0.1979 1.3285 0.1098 0.086(10) Uiso 1 calc R . .
H11C H -0.2456 1.3830 0.1409 0.086(10) Uiso 1 calc R . .
C12 C -0.3301(10) 1.159(2) 0.1478(4) 0.113(7) Uani 1 d . . .
H12A H -0.3770 1.1829 0.1271 0.063(10) Uiso 1 calc R . .
H12B H -0.3364 1.2161 0.1685 0.063(10) Uiso 1 calc R . .
C13 C -0.3376(9) 1.008(2) 0.1579(3) 0.094(6) Uani 1 d . . .
H13A H -0.2965 0.9900 0.1809 0.063(10) Uiso 1 calc R . .
H13B H -0.3982 0.9904 0.1617 0.063(10) Uiso 1 calc R . .
C14 C -0.4003(8) 0.8797(17) 0.1022(4) 0.090(5) Uani 1 d . . .
H14A H -0.3856 0.8240 0.0830 0.086(10) Uiso 1 calc R . .
H14B H -0.4276 0.9620 0.0918 0.086(10) Uiso 1 calc R . .
H14C H -0.4416 0.8325 0.1143 0.086(10) Uiso 1 calc R . .
C15 C -0.2806(10) 0.7883(17) 0.1466(4) 0.116(7) Uani 1 d . . .
H15A H -0.3261 0.7431 0.1569 0.086(10) Uiso 1 calc R . .
H15B H -0.2301 0.8089 0.1658 0.086(10) Uiso 1 calc R . .
H15C H -0.2614 0.7308 0.1288 0.086(10) Uiso 1 calc R . .
O1 O 0.0706(4) 0.6210(7) 0.08262(16) 0.0371(16) Uani 1 d . . .
O2 O 0.0172(4) 0.8142(6) 0.05832(15) 0.0287(15) Uani 1 d . . .
O3 O -0.1864(4) 1.1490(6) 0.06094(17) 0.0339(16) Uani 1 d . . .
O4 O -0.3259(4) 1.0844(8) 0.05924(18) 0.0442(18) Uani 1 d . . .
O5 O -0.1963(4) 0.8537(7) 0.06946(17) 0.0384(17) Uani 1 d . . .
O6 O -0.1093(4) 0.6831(6) 0.09579(18) 0.0401(17) Uani 1 d . . .
C16 C 0.0733(8) 0.6607(11) 0.0180(3) 0.051(3) Uani 1 d . . .
H16A H 0.0179 0.6410 0.0014 0.086(14) Uiso 1 calc R . .
H16B H 0.1112 0.5820 0.0208 0.086(14) Uiso 1 calc R . .
H16C H 0.1036 0.7336 0.0084 0.086(14) Uiso 1 calc R . .
C17 C 0.0532(6) 0.7010(9) 0.0554(2) 0.031(2) Uani 1 d . . .
C18 C -0.2980(8) 1.2271(13) 0.0102(3) 0.066(4) Uani 1 d . . .
H18A H -0.2731 1.1857 -0.0090 0.086(14) Uiso 1 calc R . .
H18B H -0.2764 1.3182 0.0139 0.086(14) Uiso 1 calc R . .
H18C H -0.3625 1.2276 0.0034 0.086(14) Uiso 1 calc R . .
C19 C -0.2698(6) 1.1483(11) 0.0453(3) 0.039(3) Uani 1 d . . .
C20 C -0.2329(9) 0.6294(12) 0.0484(4) 0.080(4) Uani 1 d . . .
H20A H -0.2957 0.6503 0.0464 0.086(14) Uiso 1 calc R . .
H20B H -0.2211 0.5409 0.0588 0.086(14) Uiso 1 calc R . .
H20C H -0.2176 0.6317 0.0244 0.086(14) Uiso 1 calc R . .
C21 C -0.1761(7) 0.7336(10) 0.0733(3) 0.037(2) Uani 1 d . . .
B1 B 0.4705(7) 0.5376(11) 0.1855(3) 0.028(2) Uani 1 d . . .
C100 C 0.5145(4) 0.7406(5) 0.23317(13) 0.038(2) Uani 1 d G . .
H100 H 0.5421 0.6749 0.2495 0.067(8) Uiso 1 calc R . .
C101 C 0.5114(4) 0.8738(6) 0.24474(12) 0.046(3) Uani 1 d G . .
H101 H 0.5370 0.8972 0.2688 0.067(8) Uiso 1 calc R . .
C102 C 0.4702(4) 0.9720(4) 0.22037(16) 0.041(3) Uani 1 d G . .
H102 H 0.4682 1.0611 0.2281 0.067(8) Uiso 1 calc R . .
C103 C 0.4320(4) 0.9370(5) 0.18441(15) 0.033(2) Uani 1 d G . .
H103 H 0.4044 1.0026 0.1681 0.067(8) Uiso 1 calc R . .
C104 C 0.4350(4) 0.8038(6) 0.17284(11) 0.027(2) Uani 1 d G . .
H104 H 0.4095 0.7803 0.1488 0.067(8) Uiso 1 calc R . .
C105 C 0.4763(4) 0.7056(4) 0.19722(15) 0.027(2) Uani 1 d G . .
C106 C 0.3711(4) 0.5403(7) 0.11775(18) 0.050(3) Uani 1 d G . .
H106 H 0.3224 0.5537 0.1293 0.067(8) Uiso 1 calc R . .
C107 C 0.3578(4) 0.5375(7) 0.07959(17) 0.060(3) Uani 1 d G . .
H107 H 0.3002 0.5491 0.0656 0.067(8) Uiso 1 calc R . .
C108 C 0.4305(6) 0.5174(8) 0.06230(12) 0.064(4) Uani 1 d G . .
H108 H 0.4216 0.5155 0.0368 0.067(8) Uiso 1 calc R . .
C109 C 0.5165(5) 0.5001(8) 0.08318(17) 0.059(3) Uani 1 d G . .
H109 H 0.5651 0.4866 0.0716 0.067(8) Uiso 1 calc R . .
C110 C 0.5298(3) 0.5029(7) 0.12135(17) 0.039(2) Uani 1 d G . .
H110 H 0.5873 0.4913 0.1353 0.067(8) Uiso 1 calc R . .
C111 C 0.4571(4) 0.5230(7) 0.13863(12) 0.036(2) Uani 1 d G . .
C112 C 0.6492(4) 0.5223(5) 0.20805(19) 0.052(3) Uani 1 d G . .
H112 H 0.6520 0.6063 0.1971 0.067(8) Uiso 1 calc R . .
C113 C 0.7279(3) 0.4586(8) 0.2253(2) 0.058(3) Uani 1 d G . .
H113 H 0.7834 0.4999 0.2260 0.067(8) Uiso 1 calc R . .
C114 C 0.7237(4) 0.3331(8) 0.24173(19) 0.068(4) Uani 1 d G . .
H114 H 0.7764 0.2904 0.2533 0.067(8) Uiso 1 calc R . .
C115 C 0.6408(5) 0.2713(6) 0.2408(2) 0.096(6) Uani 1 d G . .
H115 H 0.6380 0.1873 0.2518 0.067(8) Uiso 1 calc R . .
C116 C 0.5621(4) 0.3350(6) 0.2235(2) 0.061(4) Uani 1 d G . .
H116 H 0.5067 0.2937 0.2229 0.067(8) Uiso 1 calc R . .
C117 C 0.5663(3) 0.4605(6) 0.20714(17) 0.025(2) Uani 1 d G . .
C118 C 0.3417(4) 0.5325(5) 0.22660(17) 0.036(2) Uani 1 d G . .
H118 H 0.3632 0.6153 0.2364 0.067(8) Uiso 1 calc R . .
C119 C 0.2702(4) 0.4704(8) 0.23857(17) 0.046(3) Uani 1 d G . .
H119 H 0.2438 0.5117 0.2564 0.067(8) Uiso 1 calc R . .
C120 C 0.2381(4) 0.3465(8) 0.2239(2) 0.074(4) Uani 1 d G . .
H120 H 0.1902 0.3050 0.2319 0.067(8) Uiso 1 calc R . .
C121 C 0.2775(6) 0.2848(7) 0.1973(2) 0.105(6) Uani 1 d G . .
H121 H 0.2560 0.2019 0.1875 0.067(8) Uiso 1 calc R . .
C122 C 0.3491(6) 0.3469(7) 0.1853(2) 0.083(5) Uani 1 d G . .
H122 H 0.3755 0.3055 0.1675 0.067(8) Uiso 1 calc R . .
C123 C 0.3812(4) 0.4707(6) 0.19996(17) 0.032(2) Uani 1 d G . .
O7 O 0.0412(4) 0.1477(6) 0.06120(17) 0.0352(16) Uani 1 d . . .
C200 C 0.1259(5) 0.3375(8) 0.0744(2) 0.026(2) Uani 1 d . . .
H20D H 0.1728 0.2827 0.0883 0.105(15) Uiso 1 calc R . .
H20E H 0.1215 0.4206 0.0873 0.105(15) Uiso 1 calc R . .
H20F H 0.1396 0.3566 0.0507 0.105(15) Uiso 1 calc R . .
C201 C 0.0459(6) 0.2701(10) 0.0701(2) 0.033(2) Uani 1 d . . .
C202 C -0.0256(5) 0.3402(8) 0.0756(2) 0.0184(18) Uani 1 d . . .
H20G H -0.0796 0.2916 0.0654 0.105(15) Uiso 1 calc R . .
H20H H -0.0264 0.4267 0.0638 0.105(15) Uiso 1 calc R . .
H20I H -0.0223 0.3528 0.1015 0.105(15) Uiso 1 calc R . .
O8 O 0.2828(5) 0.2031(9) 0.0433(2) 0.073(3) Uani 1 d . . .
C203 C 0.3995(9) 0.1709(13) 0.0930(3) 0.078(4) Uani 1 d . . .
H20J H 0.4583 0.2111 0.0973 0.105(15) Uiso 1 calc R . .
H20K H 0.4039 0.0793 0.1016 0.105(15) Uiso 1 calc R . .
H20L H 0.3610 0.2211 0.1059 0.105(15) Uiso 1 calc R . .
C204 C 0.3616(8) 0.1729(12) 0.0535(3) 0.056(3) Uani 1 d . . .
C205 C 0.4208(9) 0.1347(18) 0.0276(4) 0.101(5) Uani 1 d . . .
H20M H 0.3892 0.1479 0.0028 0.105(15) Uiso 1 calc R . .
H20N H 0.4377 0.0415 0.0312 0.105(15) Uiso 1 calc R . .
H20O H 0.4739 0.1900 0.0321 0.105(15) Uiso 1 calc R . .
O9 O 0.1378(4) 0.0315(7) 0.01113(17) 0.0460(18) Uani 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'
B B 0.0013 0.0007 '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
_geom_angle_publ_flag
N1 Ni1 O6 100.5(3) . . ?
N1 Ni1 N4 97.3(3) . . ?
O6 Ni1 N4 93.5(3) . . ?
N1 Ni1 O2 101.7(3) . . ?
O6 Ni1 O2 86.9(2) . . ?
N4 Ni1 O2 160.6(3) . . ?
N1 Ni1 N3 82.3(3) . . ?
O6 Ni1 N3 177.0(3) . . ?
N4 Ni1 N3 84.9(3) . . ?
O2 Ni1 N3 93.8(3) . . ?
N1 Ni1 O1 161.5(3) . . ?
O6 Ni1 O1 86.9(3) . . ?
N4 Ni1 O1 99.1(3) . . ?
O2 Ni1 O1 61.4(2) . . ?
N3 Ni1 O1 90.8(3) . . ?
N1 Ni1 C17 131.9(3) . . ?
O6 Ni1 C17 86.4(3) . . ?
N4 Ni1 C17 130.0(3) . . ?
O2 Ni1 C17 30.6(3) . . ?
N3 Ni1 C17 92.7(3) . . ?
O1 Ni1 C17 30.9(3) . . ?
N1 Ni1 Na 62.2(2) . . ?
O6 Ni1 Na 80.15(18) . . ?
N4 Ni1 Na 156.5(2) . . ?
O2 Ni1 Na 42.49(17) . . ?
N3 Ni1 Na 102.3(2) . . ?
O1 Ni1 Na 103.04(18) . . ?
C17 Ni1 Na 72.5(2) . . ?
N2 Ni2 N6 106.2(3) . . ?
N2 Ni2 O5 94.0(3) . . ?
N6 Ni2 O5 98.3(4) . . ?
N2 Ni2 O4 158.4(3) . . ?
N6 Ni2 O4 94.2(3) . . ?
O5 Ni2 O4 90.0(3) . . ?
N2 Ni2 N5 81.5(3) . . ?
N6 Ni2 N5 84.6(5) . . ?
O5 Ni2 N5 175.2(3) . . ?
O4 Ni2 N5 93.6(3) . . ?
N2 Ni2 O3 98.3(3) . . ?
N6 Ni2 O3 154.8(3) . . ?
O5 Ni2 O3 85.8(2) . . ?
O4 Ni2 O3 60.8(2) . . ?
N5 Ni2 O3 93.2(4) . . ?
N2 Ni2 C19 129.0(3) . . ?
N6 Ni2 C19 124.1(3) . . ?
O5 Ni2 C19 87.1(3) . . ?
O4 Ni2 C19 29.9(3) . . ?
N5 Ni2 C19 94.4(4) . . ?
O3 Ni2 C19 30.8(3) . . ?
N2 Ni2 Na 74.1(2) . . ?
N6 Ni2 Na 147.8(4) . . ?
O5 Ni2 Na 50.24(19) . . ?
O4 Ni2 Na 92.57(19) . . ?
N5 Ni2 Na 126.3(3) . . ?
O3 Ni2 Na 46.18(17) . . ?
C19 Ni2 Na 68.0(2) . . ?
O2 Na O7 93.6(2) . 1_565 ?
O2 Na O9 98.8(3) . 3_565 ?
O7 Na O9 112.9(3) 1_565 3_565 ?
O2 Na O3 160.3(3) . . ?
O7 Na O3 95.5(2) 1_565 . ?
O9 Na O3 93.7(3) 3_565 . ?
O2 Na O5 89.6(2) . . ?
O7 Na O5 154.3(3) 1_565 . ?
O9 Na O5 91.7(2) 3_565 . ?
O3 Na O5 74.8(2) . . ?
O2 Na N1 74.5(2) . . ?
O7 Na N1 83.4(2) 1_565 . ?
O9 Na N1 163.0(3) 3_565 . ?
O3 Na N1 89.2(2) . . ?
O5 Na N1 72.8(2) . . ?
O2 Na Ni2 117.4(2) . . ?
O7 Na Ni2 117.8(2) 1_565 . ?
O9 Na Ni2 113.3(2) 3_565 . ?
O3 Na Ni2 43.06(16) . . ?
O5 Na Ni2 40.38(16) . . ?
N1 Na Ni2 59.01(16) . . ?
O2 Na Ni1 39.41(16) . . ?
O7 Na Ni1 97.01(19) 1_565 . ?
O9 Na Ni1 131.2(2) 3_565 . ?
O3 Na Ni1 121.80(19) . . ?
O5 Na Ni1 69.83(17) . . ?
N1 Na Ni1 37.01(16) . . ?
Ni2 Na Ni1 81.62(8) . . ?
C1 N1 N2 108.4(7) . . ?
C1 N1 Ni1 114.8(6) . . ?
N2 N1 Ni1 133.7(6) . . ?
C1 N1 Na 120.0(6) . . ?
N2 N1 Na 91.9(4) . . ?
Ni1 N1 Na 80.8(2) . . ?
C3 N2 N1 107.2(7) . . ?
C3 N2 Ni2 114.0(6) . . ?
N1 N2 Ni2 130.3(5) . . ?
C5 N3 C6 108.8(7) . . ?
C5 N3 C4 109.0(8) . . ?
C6 N3 C4 111.8(7) . . ?
C5 N3 Ni1 117.2(6) . . ?
C6 N3 Ni1 102.3(6) . . ?
C4 N3 Ni1 107.7(5) . . ?
C9 N4 C8 107.9(8) . . ?
C9 N4 C7 108.5(7) . . ?
C8 N4 C7 112.0(8) . . ?
C9 N4 Ni1 111.9(5) . . ?
C8 N4 Ni1 110.8(6) . . ?
C7 N4 Ni1 105.8(5) . . ?
C12 N5 C10 116.4(11) . . ?
C12 N5 C11 104.3(13) . . ?
C10 N5 C11 106.3(11) . . ?
C12 N5 Ni2 106.1(9) . . ?
C10 N5 Ni2 108.2(7) . . ?
C11 N5 Ni2 115.9(7) . . ?
C15 N6 C14 108.9(13) . . ?
C15 N6 C13 109.3(11) . . ?
C14 N6 C13 110.2(10) . . ?
C15 N6 Ni2 112.8(8) . . ?
C14 N6 Ni2 110.0(7) . . ?
C13 N6 Ni2 105.6(9) . . ?
N1 C1 C2 110.0(9) . . ?
N1 C1 C4 118.2(8) . . ?
C2 C1 C4 131.4(9) . . ?
C1 C2 C3 106.4(9) . . ?
C1 C2 H2 126.8 . . ?
C3 C2 H2 126.8 . . ?
N2 C3 C2 108.1(9) . . ?
N2 C3 C10 116.5(9) . . ?
C2 C3 C10 135.4(10) . . ?
C1 C4 N3 112.4(8) . . ?
C1 C4 H4A 109.1 . . ?
N3 C4 H4A 109.1 . . ?
C1 C4 H4B 109.1 . . ?
N3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C7 110.0(8) . . ?
N3 C6 H6A 109.7 . . ?
C7 C6 H6A 109.7 . . ?
N3 C6 H6B 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.2 . . ?
N4 C7 C6 109.2(7) . . ?
N4 C7 H7A 109.8 . . ?
C6 C7 H7A 109.8 . . ?
N4 C7 H7B 109.8 . . ?
C6 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C10 N5 110.7(9) . . ?
C3 C10 H10A 109.5 . . ?
N5 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
N5 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N5 C11 H11A 109.5 . . ?
N5 C11 H11B 109.4 . . ?
H11A C11 H11B 109.5 . . ?
N5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 C13 107.2(14) . . ?
N5 C12 H12A 110.2 . . ?
C13 C12 H12A 110.3 . . ?
N5 C12 H12B 110.3 . . ?
C13 C12 H12B 110.3 . . ?
H12A C12 H12B 108.5 . . ?
N6 C13 C12 113.9(10) . . ?
N6 C13 H13A 108.8 . . ?
C12 C13 H13A 108.8 . . ?
N6 C13 H13B 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
N6 C14 H14A 109.5 . . ?
N6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6 C15 H15A 109.4 . . ?
N6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N6 C15 H15C 109.4 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 O1 Ni1 87.5(5) . . ?
C17 O2 Ni1 90.3(5) . . ?
C17 O2 Na 164.5(6) . . ?
Ni1 O2 Na 98.1(3) . . ?
C19 O3 Ni2 86.7(6) . . ?
C19 O3 Na 126.5(6) . . ?
Ni2 O3 Na 90.8(2) . . ?
C19 O4 Ni2 92.3(6) . . ?
C21 O5 Ni2 137.1(7) . . ?
C21 O5 Na 113.3(6) . . ?
Ni2 O5 Na 89.4(3) . . ?
C21 O6 Ni1 126.8(6) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 O1 120.7(8) . . ?
O2 C17 C16 118.5(8) . . ?
O1 C17 C16 120.7(8) . . ?
O2 C17 Ni1 59.1(4) . . ?
O1 C17 Ni1 61.7(5) . . ?
C16 C17 Ni1 177.2(7) . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 C19 O3 120.2(9) . . ?
O4 C19 C18 121.2(9) . . ?
O3 C19 C18 118.5(10) . . ?
O4 C19 Ni2 57.7(5) . . ?
O3 C19 Ni2 62.5(5) . . ?
C18 C19 Ni2 178.7(8) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 C21 O6 126.8(9) . . ?
O5 C21 C20 119.0(9) . . ?
O6 C21 C20 114.2(9) . . ?
C123 B1 C117 109.8(7) . . ?
C123 B1 C111 110.1(6) . . ?
C117 B1 C111 111.4(7) . . ?
C123 B1 C105 107.8(6) . . ?
C117 B1 C105 108.6(6) . . ?
C111 B1 C105 109.1(6) . . ?
C101 C100 C105 120.0 . . ?
C101 C100 H100 120.0 . . ?
C105 C100 H100 120.0 . . ?
C102 C101 C100 120.0 . . ?
C102 C101 H101 120.0 . . ?
C100 C101 H101 120.0 . . ?
C101 C102 C103 120.0 . . ?
C101 C102 H102 120.0 . . ?
C103 C102 H102 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C103 C104 C105 120.0 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 H104 120.0 . . ?
C104 C105 C100 120.0 . . ?
C104 C105 B1 121.3(5) . . ?
C100 C105 B1 118.4(5) . . ?
C107 C106 C111 120.0 . . ?
C107 C106 H106 120.0 . . ?
C111 C106 H106 120.0 . . ?
C108 C107 C106 120.0 . . ?
C108 C107 H107 120.0 . . ?
C106 C107 H107 120.0 . . ?
C109 C108 C107 120.0 . . ?
C109 C108 H108 120.0 . . ?
C107 C108 H108 120.0 . . ?
C108 C109 C110 120.0 . . ?
C108 C109 H109 120.0 . . ?
C110 C109 H109 120.0 . . ?
C111 C110 C109 120.0 . . ?
C111 C110 H110 120.0 . . ?
C109 C110 H110 120.0 . . ?
C110 C111 C106 120.0 . . ?
C110 C111 B1 121.9(5) . . ?
C106 C111 B1 117.9(5) . . ?
C113 C112 C117 120.0 . . ?
C113 C112 H112 120.0 . . ?
C117 C112 H112 120.0 . . ?
C112 C113 C114 120.0 . . ?
C112 C113 H113 120.0 . . ?
C114 C113 H113 120.0 . . ?
C115 C114 C113 120.0 . . ?
C115 C114 H114 120.0 . . ?
C113 C114 H114 120.0 . . ?
C116 C115 C114 120.0 . . ?
C116 C115 H115 120.0 . . ?
C114 C115 H115 120.0 . . ?
C115 C116 C117 120.0 . . ?
C115 C116 H116 120.0 . . ?
C117 C116 H116 120.0 . . ?
C116 C117 C112 120.0 . . ?
C116 C117 B1 120.1(5) . . ?
C112 C117 B1 119.9(5) . . ?
C119 C118 C123 120.0 . . ?
C119 C118 H118 120.0 . . ?
C123 C118 H118 120.0 . . ?
C120 C119 C118 120.0 . . ?
C120 C119 H119 120.0 . . ?
C118 C119 H119 120.0 . . ?
C121 C120 C119 120.0 . . ?
C121 C120 H120 120.0 . . ?
C119 C120 H120 120.0 . . ?
C120 C121 C122 120.0 . . ?
C120 C121 H121 120.0 . . ?
C122 C121 H121 120.0 . . ?
C123 C122 C121 120.0 . . ?
C123 C122 H122 120.0 . . ?
C121 C122 H122 120.0 . . ?
C122 C123 C118 120.0 . . ?
C122 C123 B1 117.7(5) . . ?
C118 C123 B1 122.3(5) . . ?
C201 O7 Na 133.0(6) . 1_545 ?
C201 C200 H20D 109.5 . . ?
C201 C200 H20E 109.5 . . ?
H20D C200 H20E 109.5 . . ?
C201 C200 H20F 109.5 . . ?
H20D C200 H20F 109.5 . . ?
H20E C200 H20F 109.5 . . ?
O7 C201 C202 122.4(9) . . ?
O7 C201 C200 120.5(9) . . ?
C202 C201 C200 117.1(9) . . ?
C201 C202 H20G 109.5 . . ?
C201 C202 H20H 109.5 . . ?
H20G C202 H20H 109.5 . . ?
C201 C202 H20I 109.5 . . ?
H20G C202 H20I 109.5 . . ?
H20H C202 H20I 109.5 . . ?
C204 C203 H20J 109.6 . . ?
C204 C203 H20K 109.5 . . ?
H20J C203 H20K 109.4 . . ?
C204 C203 H20L 109.5 . . ?
H20J C203 H20L 109.4 . . ?
H20K C203 H20L 109.4 . . ?
O8 C204 C203 119.0(12) . . ?
O8 C204 C205 122.7(12) . . ?
C203 C204 C205 118.3(11) . . ?
C204 C205 H20M 109.5 . . ?
C204 C205 H20N 109.4 . . ?
H20M C205 H20N 109.5 . . ?
C204 C205 H20O 109.5 . . ?
H20M C205 H20O 109.5 . . ?
H20N C205 H20O 109.5 . . ?
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 N1 2.020(8) . ?
Ni1 O6 2.065(6) . ?
Ni1 N4 2.110(7) . ?
Ni1 O2 2.124(6) . ?
Ni1 N3 2.173(7) . ?
Ni1 O1 2.180(6) . ?
Ni1 C17 2.475(9) . ?
Ni1 Na 3.312(4) . ?
Ni2 N2 1.992(7) . ?
Ni2 N6 2.096(9) . ?
Ni2 O5 2.108(7) . ?
Ni2 O4 2.116(6) . ?
Ni2 N5 2.153(9) . ?
Ni2 O3 2.221(6) . ?
Ni2 C19 2.500(11) . ?
Ni2 Na 3.253(4) . ?
Na O2 2.260(7) . ?
Na O7 2.298(7) 1_565 ?
Na O9 2.326(7) 3_565 ?
Na O3 2.347(7) . ?
Na O5 2.501(7) . ?
Na N1 2.967(8) . ?
N1 C1 1.340(11) . ?
N1 N2 1.383(10) . ?
N2 C3 1.353(13) . ?
N3 C5 1.465(11) . ?
N3 C6 1.497(11) . ?
N3 C4 1.509(11) . ?
N4 C9 1.475(12) . ?
N4 C8 1.485(12) . ?
N4 C7 1.487(11) . ?
N5 C12 1.428(17) . ?
N5 C10 1.477(13) . ?
N5 C11 1.497(19) . ?
N6 C15 1.439(16) . ?
N6 C14 1.484(15) . ?
N6 C13 1.507(18) . ?
C1 C2 1.344(13) . ?
C1 C4 1.489(13) . ?
C2 C3 1.411(14) . ?
C2 H2 0.9300 . ?
C3 C10 1.465(14) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.514(13) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.55(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
O1 C17 1.271(10) . ?
O2 C17 1.259(10) . ?
O3 C19 1.283(10) . ?
O4 C19 1.248(12) . ?
O5 C21 1.229(11) . ?
O6 C21 1.282(11) . ?
C16 C17 1.526(12) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C18 C19 1.505(14) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 C21 1.532(14) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
B1 C123 1.683(11) . ?
B1 C117 1.695(11) . ?
B1 C111 1.716(11) . ?
B1 C105 1.717(11) . ?
C100 C101 1.3900 . ?
C100 C105 1.3900 . ?
C100 H100 0.9300 . ?
C101 C102 1.3900 . ?
C101 H101 0.9300 . ?
C102 C103 1.3900 . ?
C102 H102 0.9300 . ?
C103 C104 1.3900 . ?
C103 H103 0.9300 . ?
C104 C105 1.3900 . ?
C104 H104 0.9300 . ?
C106 C107 1.3900 . ?
C106 C111 1.3900 . ?
C106 H106 0.9300 . ?
C107 C108 1.3900 . ?
C107 H107 0.9300 . ?
C108 C109 1.3900 . ?
C108 H108 0.9300 . ?
C109 C110 1.3900 . ?
C109 H109 0.9300 . ?
C110 C111 1.3900 . ?
C110 H110 0.9300 . ?
C112 C113 1.3900 . ?
C112 C117 1.3900 . ?
C112 H112 0.9300 . ?
C113 C114 1.3900 . ?
C113 H113 0.9300 . ?
C114 C115 1.3900 . ?
C114 H114 0.9300 . ?
C115 C116 1.3900 . ?
C115 H115 0.9300 . ?
C116 C117 1.3900 . ?
C116 H116 0.9300 . ?
C118 C119 1.3900 . ?
C118 C123 1.3900 . ?
C118 H118 0.9300 . ?
C119 C120 1.3900 . ?
C119 H119 0.9300 . ?
C120 C121 1.3900 . ?
C120 H120 0.9300 . ?
C121 C122 1.3900 . ?
C121 H121 0.9300 . ?
C122 C123 1.3900 . ?
C122 H122 0.9300 . ?
O7 C201 1.254(11) . ?
O7 Na 2.298(7) 1_545 ?
C200 C201 1.364(12) . ?
C200 H20D 0.9600 . ?
C200 H20E 0.9600 . ?
C200 H20F 0.9600 . ?
C201 C202 1.333(12) . ?
C202 H20G 0.9600 . ?
C202 H20H 0.9600 . ?
C202 H20I 0.9600 . ?
O8 C204 1.216(12) . ?
C203 C204 1.466(15) . ?
C203 H20J 0.9605 . ?
C203 H20K 0.9605 . ?
C203 H20L 0.9605 . ?
C204 C205 1.483(16) . ?
C205 H20M 0.9600 . ?
C205 H20N 0.9600 . ?
C205 H20O 0.9600 . ?
O9 Na 2.326(7) 3_565 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ni2 Na O2 57.9(3) . . . . ?
N6 Ni2 Na O2 -37.3(5) . . . . ?
O5 Ni2 Na O2 -51.5(3) . . . . ?
O4 Ni2 Na O2 -139.4(3) . . . . ?
N5 Ni2 Na O2 124.3(4) . . . . ?
O3 Ni2 Na O2 176.8(3) . . . . ?
C19 Ni2 Na O2 -156.9(3) . . . . ?
N2 Ni2 Na O7 -52.7(3) . . . 1_565 ?
N6 Ni2 Na O7 -147.9(5) . . . 1_565 ?
O5 Ni2 Na O7 -162.1(3) . . . 1_565 ?
O4 Ni2 Na O7 110.0(3) . . . 1_565 ?
N5 Ni2 Na O7 13.7(4) . . . 1_565 ?
O3 Ni2 Na O7 66.1(3) . . . 1_565 ?
C19 Ni2 Na O7 92.5(3) . . . 1_565 ?
N2 Ni2 Na O9 172.2(3) . . . 3_565 ?
N6 Ni2 Na O9 77.0(5) . . . 3_565 ?
O5 Ni2 Na O9 62.8(3) . . . 3_565 ?
O4 Ni2 Na O9 -25.1(3) . . . 3_565 ?
N5 Ni2 Na O9 -121.4(4) . . . 3_565 ?
O3 Ni2 Na O9 -68.9(3) . . . 3_565 ?
C19 Ni2 Na O9 -42.6(3) . . . 3_565 ?
N2 Ni2 Na O3 -118.9(3) . . . . ?
N6 Ni2 Na O3 146.0(5) . . . . ?
O5 Ni2 Na O3 131.7(3) . . . . ?
O4 Ni2 Na O3 43.9(3) . . . . ?
N5 Ni2 Na O3 -52.5(4) . . . . ?
C19 Ni2 Na O3 26.4(3) . . . . ?
N2 Ni2 Na O5 109.4(3) . . . . ?
N6 Ni2 Na O5 14.2(5) . . . . ?
O4 Ni2 Na O5 -87.9(3) . . . . ?
N5 Ni2 Na O5 175.8(4) . . . . ?
O3 Ni2 Na O5 -131.7(3) . . . . ?
C19 Ni2 Na O5 -105.4(3) . . . . ?
N2 Ni2 Na N1 9.4(3) . . . . ?
N6 Ni2 Na N1 -85.8(5) . . . . ?
O5 Ni2 Na N1 -100.0(3) . . . . ?
O4 Ni2 Na N1 172.1(3) . . . . ?
N5 Ni2 Na N1 75.8(4) . . . . ?
O3 Ni2 Na N1 128.2(3) . . . . ?
C19 Ni2 Na N1 154.6(3) . . . . ?
N2 Ni2 Na Ni1 40.8(3) . . . . ?
N6 Ni2 Na Ni1 -54.4(5) . . . . ?
O5 Ni2 Na Ni1 -68.6(2) . . . . ?
O4 Ni2 Na Ni1 -156.5(2) . . . . ?
N5 Ni2 Na Ni1 107.2(3) . . . . ?
O3 Ni2 Na Ni1 159.7(2) . . . . ?
C19 Ni2 Na Ni1 -174.0(3) . . . . ?
N1 Ni1 Na O2 156.3(3) . . . . ?
O6 Ni1 Na O2 -96.2(3) . . . . ?
N4 Ni1 Na O2 -172.0(6) . . . . ?
N3 Ni1 Na O2 82.0(3) . . . . ?
O1 Ni1 Na O2 -11.7(3) . . . . ?
C17 Ni1 Na O2 -6.9(3) . . . . ?
N1 Ni1 Na O7 69.2(3) . . . 1_565 ?
O6 Ni1 Na O7 176.7(3) . . . 1_565 ?
N4 Ni1 Na O7 100.9(6) . . . 1_565 ?
O2 Ni1 Na O7 -87.1(3) . . . 1_565 ?
N3 Ni1 Na O7 -5.0(3) . . . 1_565 ?
O1 Ni1 Na O7 -98.8(3) . . . 1_565 ?
C17 Ni1 Na O7 -94.0(3) . . . 1_565 ?
N1 Ni1 Na O9 -161.8(4) . . . 3_565 ?
O6 Ni1 Na O9 -54.3(3) . . . 3_565 ?
N4 Ni1 Na O9 -130.1(6) . . . 3_565 ?
O2 Ni1 Na O9 41.9(3) . . . 3_565 ?
N3 Ni1 Na O9 123.9(3) . . . 3_565 ?
O1 Ni1 Na O9 30.2(3) . . . 3_565 ?
C17 Ni1 Na O9 35.0(3) . . . 3_565 ?
N1 Ni1 Na O3 -31.8(3) . . . . ?
O6 Ni1 Na O3 75.7(3) . . . . ?
N4 Ni1 Na O3 -0.1(6) . . . . ?
O2 Ni1 Na O3 171.9(3) . . . . ?
N3 Ni1 Na O3 -106.0(3) . . . . ?
O1 Ni1 Na O3 160.2(3) . . . . ?
C17 Ni1 Na O3 165.0(3) . . . . ?
N1 Ni1 Na O5 -88.0(3) . . . . ?
O6 Ni1 Na O5 19.5(3) . . . . ?
N4 Ni1 Na O5 -56.3(6) . . . . ?
O2 Ni1 Na O5 115.7(3) . . . . ?
N3 Ni1 Na O5 -162.3(3) . . . . ?
O1 Ni1 Na O5 104.0(2) . . . . ?
C17 Ni1 Na O5 108.8(3) . . . . ?
O6 Ni1 Na N1 107.5(3) . . . . ?
N4 Ni1 Na N1 31.7(6) . . . . ?
O2 Ni1 Na N1 -156.3(3) . . . . ?
N3 Ni1 Na N1 -74.3(3) . . . . ?
O1 Ni1 Na N1 -168.0(3) . . . . ?
C17 Ni1 Na N1 -163.2(3) . . . . ?
N1 Ni1 Na Ni2 -48.0(2) . . . . ?
O6 Ni1 Na Ni2 59.5(2) . . . . ?
N4 Ni1 Na Ni2 -16.3(6) . . . . ?
O2 Ni1 Na Ni2 155.7(3) . . . . ?
N3 Ni1 Na Ni2 -122.3(2) . . . . ?
O1 Ni1 Na Ni2 143.98(18) . . . . ?
C17 Ni1 Na Ni2 148.8(2) . . . . ?
O6 Ni1 N1 C1 168.2(6) . . . . ?
N4 Ni1 N1 C1 73.3(7) . . . . ?
O2 Ni1 N1 C1 -102.8(6) . . . . ?
N3 Ni1 N1 C1 -10.5(6) . . . . ?
O1 Ni1 N1 C1 -79.4(10) . . . . ?
C17 Ni1 N1 C1 -97.2(7) . . . . ?
Na Ni1 N1 C1 -118.9(7) . . . . ?
O6 Ni1 N1 N2 10.9(8) . . . . ?
N4 Ni1 N1 N2 -84.0(8) . . . . ?
O2 Ni1 N1 N2 99.9(7) . . . . ?
N3 Ni1 N1 N2 -167.8(8) . . . . ?
O1 Ni1 N1 N2 123.3(9) . . . . ?
C17 Ni1 N1 N2 105.5(8) . . . . ?
Na Ni1 N1 N2 83.8(7) . . . . ?
O6 Ni1 N1 Na -72.9(2) . . . . ?
N4 Ni1 N1 Na -167.8(2) . . . . ?
O2 Ni1 N1 Na 16.1(2) . . . . ?
N3 Ni1 N1 Na 108.4(2) . . . . ?
O1 Ni1 N1 Na 39.5(9) . . . . ?
C17 Ni1 N1 Na 21.7(4) . . . . ?
O2 Na N1 C1 98.1(7) . . . . ?
O7 Na N1 C1 2.5(7) 1_565 . . . ?
O9 Na N1 C1 166.8(9) 3_565 . . . ?
O3 Na N1 C1 -93.2(7) . . . . ?
O5 Na N1 C1 -167.5(7) . . . . ?
Ni2 Na N1 C1 -125.6(7) . . . . ?
Ni1 Na N1 C1 113.4(7) . . . . ?
O2 Na N1 N2 -149.3(5) . . . . ?
O7 Na N1 N2 115.1(5) 1_565 . . . ?
O9 Na N1 N2 -80.6(11) 3_565 . . . ?
O3 Na N1 N2 19.4(5) . . . . ?
O5 Na N1 N2 -54.9(5) . . . . ?
Ni2 Na N1 N2 -13.0(4) . . . . ?
Ni1 Na N1 N2 -134.0(6) . . . . ?
O2 Na N1 Ni1 -15.4(2) . . . . ?
O7 Na N1 Ni1 -110.9(3) 1_565 . . . ?
O9 Na N1 Ni1 53.4(10) 3_565 . . . ?
O3 Na N1 Ni1 153.4(3) . . . . ?
O5 Na N1 Ni1 79.1(3) . . . . ?
Ni2 Na N1 Ni1 121.0(3) . . . . ?
C1 N1 N2 C3 1.8(10) . . . . ?
Ni1 N1 N2 C3 160.1(7) . . . . ?
Na N1 N2 C3 -120.8(7) . . . . ?
C1 N1 N2 Ni2 147.0(7) . . . . ?
Ni1 N1 N2 Ni2 -54.7(11) . . . . ?
Na N1 N2 Ni2 24.4(8) . . . . ?
N6 Ni2 N2 C3 -93.2(8) . . . . ?
O5 Ni2 N2 C3 166.9(7) . . . . ?
O4 Ni2 N2 C3 66.7(11) . . . . ?
N5 Ni2 N2 C3 -11.4(8) . . . . ?
O3 Ni2 N2 C3 80.6(8) . . . . ?
C19 Ni2 N2 C3 77.4(8) . . . . ?
Na Ni2 N2 C3 120.3(8) . . . . ?
N6 Ni2 N2 N1 123.4(9) . . . . ?
O5 Ni2 N2 N1 23.5(9) . . . . ?
O4 Ni2 N2 N1 -76.6(12) . . . . ?
N5 Ni2 N2 N1 -154.8(9) . . . . ?
O3 Ni2 N2 N1 -62.8(8) . . . . ?
C19 Ni2 N2 N1 -66.0(10) . . . . ?
Na Ni2 N2 N1 -23.1(8) . . . . ?
N1 Ni1 N3 C5 -125.9(7) . . . . ?
O6 Ni1 N3 C5 78(5) . . . . ?
N4 Ni1 N3 C5 135.9(7) . . . . ?
O2 Ni1 N3 C5 -24.6(7) . . . . ?
O1 Ni1 N3 C5 36.8(7) . . . . ?
C17 Ni1 N3 C5 6.0(7) . . . . ?
Na Ni1 N3 C5 -66.7(7) . . . . ?
N1 Ni1 N3 C6 115.2(6) . . . . ?
O6 Ni1 N3 C6 -41(5) . . . . ?
N4 Ni1 N3 C6 17.1(6) . . . . ?
O2 Ni1 N3 C6 -143.5(5) . . . . ?
O1 Ni1 N3 C6 -82.0(5) . . . . ?
C17 Ni1 N3 C6 -112.8(6) . . . . ?
Na Ni1 N3 C6 174.4(5) . . . . ?
N1 Ni1 N3 C4 -2.7(6) . . . . ?
O6 Ni1 N3 C4 -159(5) . . . . ?
N4 Ni1 N3 C4 -100.8(6) . . . . ?
O2 Ni1 N3 C4 98.7(6) . . . . ?
O1 Ni1 N3 C4 160.1(6) . . . . ?
C17 Ni1 N3 C4 129.3(6) . . . . ?
Na Ni1 N3 C4 56.6(6) . . . . ?
N1 Ni1 N4 C9 49.2(7) . . . . ?
O6 Ni1 N4 C9 -51.9(6) . . . . ?
O2 Ni1 N4 C9 -142.4(8) . . . . ?
N3 Ni1 N4 C9 130.7(6) . . . . ?
O1 Ni1 N4 C9 -139.3(6) . . . . ?
C17 Ni1 N4 C9 -140.0(6) . . . . ?
Na Ni1 N4 C9 21.2(10) . . . . ?
N1 Ni1 N4 C8 169.6(7) . . . . ?
O6 Ni1 N4 C8 68.6(7) . . . . ?
O2 Ni1 N4 C8 -21.9(12) . . . . ?
N3 Ni1 N4 C8 -108.9(7) . . . . ?
O1 Ni1 N4 C8 -18.9(7) . . . . ?
C17 Ni1 N4 C8 -19.6(8) . . . . ?
Na Ni1 N4 C8 141.7(6) . . . . ?
N1 Ni1 N4 C7 -68.8(6) . . . . ?
O6 Ni1 N4 C7 -169.8(6) . . . . ?
O2 Ni1 N4 C7 99.7(9) . . . . ?
N3 Ni1 N4 C7 12.7(6) . . . . ?
O1 Ni1 N4 C7 102.7(6) . . . . ?
C17 Ni1 N4 C7 102.0(6) . . . . ?
Na Ni1 N4 C7 -96.7(7) . . . . ?
N2 Ni2 N5 C12 -132.6(10) . . . . ?
N6 Ni2 N5 C12 -25.3(10) . . . . ?
O5 Ni2 N5 C12 -153(4) . . . . ?
O4 Ni2 N5 C12 68.6(10) . . . . ?
O3 Ni2 N5 C12 129.5(10) . . . . ?
C19 Ni2 N5 C12 98.6(10) . . . . ?
Na Ni2 N5 C12 164.4(9) . . . . ?
N2 Ni2 N5 C10 -7.0(9) . . . . ?
N6 Ni2 N5 C10 100.3(10) . . . . ?
O5 Ni2 N5 C10 -27(5) . . . . ?
O4 Ni2 N5 C10 -165.8(9) . . . . ?
O3 Ni2 N5 C10 -104.9(9) . . . . ?
C19 Ni2 N5 C10 -135.8(9) . . . . ?
Na Ni2 N5 C10 -69.9(10) . . . . ?
N2 Ni2 N5 C11 112.3(10) . . . . ?
N6 Ni2 N5 C11 -140.4(10) . . . . ?
O5 Ni2 N5 C11 92(4) . . . . ?
O4 Ni2 N5 C11 -46.5(10) . . . . ?
O3 Ni2 N5 C11 14.3(10) . . . . ?
C19 Ni2 N5 C11 -16.5(10) . . . . ?
Na Ni2 N5 C11 49.3(10) . . . . ?
N2 Ni2 N6 C15 -42.3(11) . . . . ?
O5 Ni2 N6 C15 54.4(11) . . . . ?
O4 Ni2 N6 C15 145.0(11) . . . . ?
N5 Ni2 N6 C15 -121.8(11) . . . . ?
O3 Ni2 N6 C15 152.2(9) . . . . ?
C19 Ni2 N6 C15 146.5(10) . . . . ?
Na Ni2 N6 C15 43.3(13) . . . . ?
N2 Ni2 N6 C14 -164.0(9) . . . . ?
O5 Ni2 N6 C14 -67.4(10) . . . . ?
O4 Ni2 N6 C14 23.2(10) . . . . ?
N5 Ni2 N6 C14 116.4(10) . . . . ?
O3 Ni2 N6 C14 30.4(16) . . . . ?
C19 Ni2 N6 C14 24.8(12) . . . . ?
Na Ni2 N6 C14 -78.4(11) . . . . ?
N2 Ni2 N6 C13 77.1(8) . . . . ?
O5 Ni2 N6 C13 173.7(7) . . . . ?
O4 Ni2 N6 C13 -95.7(8) . . . . ?
N5 Ni2 N6 C13 -2.5(8) . . . . ?
O3 Ni2 N6 C13 -88.5(11) . . . . ?
C19 Ni2 N6 C13 -94.1(8) . . . . ?
Na Ni2 N6 C13 162.7(6) . . . . ?
N2 N1 C1 C2 -1.4(11) . . . . ?
Ni1 N1 C1 C2 -164.3(7) . . . . ?
Na N1 C1 C2 102.1(9) . . . . ?
N2 N1 C1 C4 -174.5(8) . . . . ?
Ni1 N1 C1 C4 22.6(11) . . . . ?
Na N1 C1 C4 -71.0(10) . . . . ?
N1 C1 C2 C3 0.4(13) . . . . ?
C4 C1 C2 C3 172.3(11) . . . . ?
N1 N2 C3 C2 -1.5(12) . . . . ?
Ni2 N2 C3 C2 -153.1(8) . . . . ?
N1 N2 C3 C10 -179.3(10) . . . . ?
Ni2 N2 C3 C10 29.1(14) . . . . ?
C1 C2 C3 N2 0.7(13) . . . . ?
C1 C2 C3 C10 177.9(14) . . . . ?
N1 C1 C4 N3 -24.7(12) . . . . ?
C2 C1 C4 N3 163.9(11) . . . . ?
C5 N3 C4 C1 142.1(8) . . . . ?
C6 N3 C4 C1 -97.6(9) . . . . ?
Ni1 N3 C4 C1 14.0(9) . . . . ?
C5 N3 C6 C7 -169.4(8) . . . . ?
C4 N3 C6 C7 70.2(10) . . . . ?
Ni1 N3 C6 C7 -44.7(8) . . . . ?
C9 N4 C7 C6 -161.3(8) . . . . ?
C8 N4 C7 C6 79.8(10) . . . . ?
Ni1 N4 C7 C6 -41.0(9) . . . . ?
N3 C6 C7 N4 60.9(10) . . . . ?
N2 C3 C10 N5 -34.8(17) . . . . ?
C2 C3 C10 N5 148.1(14) . . . . ?
C12 N5 C10 C3 141.8(14) . . . . ?
C11 N5 C10 C3 -102.5(14) . . . . ?
Ni2 N5 C10 C3 22.6(15) . . . . ?
C10 N5 C12 C13 -74.7(15) . . . . ?
C11 N5 C12 C13 168.5(11) . . . . ?
Ni2 N5 C12 C13 45.7(13) . . . . ?
C15 N6 C13 C12 150.6(13) . . . . ?
C14 N6 C13 C12 -89.7(15) . . . . ?
Ni2 N6 C13 C12 29.0(14) . . . . ?
N5 C12 C13 N6 -52.7(16) . . . . ?
N1 Ni1 O1 C17 -26.3(11) . . . . ?
O6 Ni1 O1 C17 88.1(5) . . . . ?
N4 Ni1 O1 C17 -178.9(5) . . . . ?
O2 Ni1 O1 C17 -0.1(5) . . . . ?
N3 Ni1 O1 C17 -93.9(6) . . . . ?
Na Ni1 O1 C17 8.9(5) . . . . ?
N1 Ni1 O2 C17 171.8(5) . . . . ?
O6 Ni1 O2 C17 -88.1(5) . . . . ?
N4 Ni1 O2 C17 3.5(10) . . . . ?
N3 Ni1 O2 C17 88.9(5) . . . . ?
O1 Ni1 O2 C17 0.1(5) . . . . ?
Na Ni1 O2 C17 -166.9(6) . . . . ?
N1 Ni1 O2 Na -21.3(3) . . . . ?
O6 Ni1 O2 Na 78.8(3) . . . . ?
N4 Ni1 O2 Na 170.4(7) . . . . ?
N3 Ni1 O2 Na -104.2(3) . . . . ?
O1 Ni1 O2 Na 167.0(3) . . . . ?
C17 Ni1 O2 Na 166.9(6) . . . . ?
O7 Na O2 C17 -141(2) 1_565 . . . ?
O9 Na O2 C17 -27(2) 3_565 . . . ?
O3 Na O2 C17 102(2) . . . . ?
O5 Na O2 C17 64(2) . . . . ?
N1 Na O2 C17 137(2) . . . . ?
Ni2 Na O2 C17 95(2) . . . . ?
Ni1 Na O2 C17 122(2) . . . . ?
O7 Na O2 Ni1 96.7(3) 1_565 . . . ?
O9 Na O2 Ni1 -149.4(3) 3_565 . . . ?
O3 Na O2 Ni1 -20.7(9) . . . . ?
O5 Na O2 Ni1 -57.7(2) . . . . ?
N1 Na O2 Ni1 14.5(2) . . . . ?
Ni2 Na O2 Ni1 -27.3(3) . . . . ?
N2 Ni2 O3 C19 -175.1(6) . . . . ?
N6 Ni2 O3 C19 -9.1(11) . . . . ?
O5 Ni2 O3 C19 91.5(5) . . . . ?
O4 Ni2 O3 C19 -0.9(5) . . . . ?
N5 Ni2 O3 C19 -93.2(6) . . . . ?
Na Ni2 O3 C19 126.6(6) . . . . ?
N2 Ni2 O3 Na 58.3(3) . . . . ?
N6 Ni2 O3 Na -135.7(9) . . . . ?
O5 Ni2 O3 Na -35.1(2) . . . . ?
O4 Ni2 O3 Na -127.5(3) . . . . ?
N5 Ni2 O3 Na 140.2(3) . . . . ?
C19 Ni2 O3 Na -126.6(6) . . . . ?
O2 Na O3 C19 -95.0(11) . . . . ?
O7 Na O3 C19 147.9(8) 1_565 . . . ?
O9 Na O3 C19 34.4(8) 3_565 . . . ?
O5 Na O3 C19 -56.3(8) . . . . ?
N1 Na O3 C19 -128.7(8) . . . . ?
Ni2 Na O3 C19 -86.4(8) . . . . ?
Ni1 Na O3 C19 -110.3(8) . . . . ?
O2 Na O3 Ni2 -8.6(8) . . . . ?
O7 Na O3 Ni2 -125.7(2) 1_565 . . . ?
O9 Na O3 Ni2 120.8(2) 3_565 . . . ?
O5 Na O3 Ni2 30.1(2) . . . . ?
N1 Na O3 Ni2 -42.4(2) . . . . ?
Ni1 Na O3 Ni2 -23.9(3) . . . . ?
N2 Ni2 O4 C19 16.7(11) . . . . ?
N6 Ni2 O4 C19 177.4(7) . . . . ?
O5 Ni2 O4 C19 -84.2(6) . . . . ?
N5 Ni2 O4 C19 92.6(7) . . . . ?
O3 Ni2 O4 C19 0.9(6) . . . . ?
Na Ni2 O4 C19 -34.0(6) . . . . ?
N2 Ni2 O5 C21 59.3(10) . . . . ?
N6 Ni2 O5 C21 -47.7(10) . . . . ?
O4 Ni2 O5 C21 -142.0(10) . . . . ?
N5 Ni2 O5 C21 80(4) . . . . ?
O3 Ni2 O5 C21 157.4(10) . . . . ?
C19 Ni2 O5 C21 -171.8(10) . . . . ?
Na Ni2 O5 C21 124.7(10) . . . . ?
N2 Ni2 O5 Na -65.4(3) . . . . ?
N6 Ni2 O5 Na -172.4(3) . . . . ?
O4 Ni2 O5 Na 93.3(3) . . . . ?
N5 Ni2 O5 Na -45(4) . . . . ?
O3 Ni2 O5 Na 32.7(2) . . . . ?
C19 Ni2 O5 Na 63.5(3) . . . . ?
O2 Na O5 C21 -6.5(6) . . . . ?
O7 Na O5 C21 -103.8(8) 1_565 . . . ?
O9 Na O5 C21 92.3(6) 3_565 . . . ?
O3 Na O5 C21 -174.4(7) . . . . ?
N1 Na O5 C21 -80.4(6) . . . . ?
Ni2 Na O5 C21 -142.5(7) . . . . ?
Ni1 Na O5 C21 -41.4(6) . . . . ?
O2 Na O5 Ni2 136.0(2) . . . . ?
O7 Na O5 Ni2 38.7(7) 1_565 . . . ?
O9 Na O5 Ni2 -125.2(3) 3_565 . . . ?
O3 Na O5 Ni2 -31.9(2) . . . . ?
N1 Na O5 Ni2 62.1(2) . . . . ?
Ni1 Na O5 Ni2 101.09(18) . . . . ?
N1 Ni1 O6 C21 51.5(9) . . . . ?
N4 Ni1 O6 C21 149.6(8) . . . . ?
O2 Ni1 O6 C21 -49.8(8) . . . . ?
N3 Ni1 O6 C21 -153(5) . . . . ?
O1 Ni1 O6 C21 -111.4(8) . . . . ?
C17 Ni1 O6 C21 -80.5(8) . . . . ?
Na Ni1 O6 C21 -7.6(8) . . . . ?
Ni1 O2 C17 O1 -0.1(9) . . . . ?
Na O2 C17 O1 -123(2) . . . . ?
Ni1 O2 C17 C16 178.4(8) . . . . ?
Na O2 C17 C16 55(3) . . . . ?
Na O2 C17 Ni1 -123(2) . . . . ?
Ni1 O1 C17 O2 0.1(9) . . . . ?
Ni1 O1 C17 C16 -178.4(8) . . . . ?
N1 Ni1 C17 O2 -10.8(7) . . . . ?
O6 Ni1 C17 O2 90.0(5) . . . . ?
N4 Ni1 C17 O2 -178.5(5) . . . . ?
N3 Ni1 C17 O2 -92.8(5) . . . . ?
O1 Ni1 C17 O2 -179.9(9) . . . . ?
Na Ni1 C17 O2 9.2(4) . . . . ?
N1 Ni1 C17 O1 169.1(5) . . . . ?
O6 Ni1 C17 O1 -90.1(5) . . . . ?
N4 Ni1 C17 O1 1.4(7) . . . . ?
O2 Ni1 C17 O1 179.9(9) . . . . ?
N3 Ni1 C17 O1 87.1(5) . . . . ?
Na Ni1 C17 O1 -170.9(6) . . . . ?
N1 Ni1 C17 C16 -41(15) . . . . ?
O6 Ni1 C17 C16 59(15) . . . . ?
N4 Ni1 C17 C16 151(15) . . . . ?
O2 Ni1 C17 C16 -31(15) . . . . ?
N3 Ni1 C17 C16 -123(15) . . . . ?
O1 Ni1 C17 C16 150(15) . . . . ?
Na Ni1 C17 C16 -21(15) . . . . ?
Ni2 O4 C19 O3 -1.6(10) . . . . ?
Ni2 O4 C19 C18 179.0(9) . . . . ?
Ni2 O3 C19 O4 1.6(9) . . . . ?
Na O3 C19 O4 90.0(10) . . . . ?
Ni2 O3 C19 C18 -179.1(9) . . . . ?
Na O3 C19 C18 -90.6(11) . . . . ?
Na O3 C19 Ni2 88.5(6) . . . . ?
N2 Ni2 C19 O4 -172.2(5) . . . . ?
N6 Ni2 C19 O4 -3.1(8) . . . . ?
O5 Ni2 C19 O4 95.0(6) . . . . ?
N5 Ni2 C19 O4 -89.5(6) . . . . ?
O3 Ni2 C19 O4 -178.4(9) . . . . ?
Na Ni2 C19 O4 142.9(6) . . . . ?
N2 Ni2 C19 O3 6.2(7) . . . . ?
N6 Ni2 C19 O3 175.3(6) . . . . ?
O5 Ni2 C19 O3 -86.6(5) . . . . ?
O4 Ni2 C19 O3 178.4(9) . . . . ?
N5 Ni2 C19 O3 88.9(6) . . . . ?
Na Ni2 C19 O3 -38.7(4) . . . . ?
N2 Ni2 C19 C18 147(33) . . . . ?
N6 Ni2 C19 C18 -43(33) . . . . ?
O5 Ni2 C19 C18 55(33) . . . . ?
O4 Ni2 C19 C18 -40(33) . . . . ?
N5 Ni2 C19 C18 -130(33) . . . . ?
O3 Ni2 C19 C18 141(33) . . . . ?
Na Ni2 C19 C18 103(33) . . . . ?
Ni2 O5 C21 O6 -56.4(16) . . . . ?
Na O5 C21 O6 60.1(12) . . . . ?
Ni2 O5 C21 C20 125.7(10) . . . . ?
Na O5 C21 C20 -117.8(9) . . . . ?
Ni1 O6 C21 O5 -31.2(15) . . . . ?
Ni1 O6 C21 C20 146.8(8) . . . . ?
C105 C100 C101 C102 0.0 . . . . ?
C100 C101 C102 C103 0.0 . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C104 C105 C100 0.0 . . . . ?
C103 C104 C105 B1 172.8(6) . . . . ?
C101 C100 C105 C104 0.0 . . . . ?
C101 C100 C105 B1 -173.0(6) . . . . ?
C123 B1 C105 C104 -92.6(6) . . . . ?
C117 B1 C105 C104 148.6(5) . . . . ?
C111 B1 C105 C104 27.0(8) . . . . ?
C123 B1 C105 C100 80.3(7) . . . . ?
C117 B1 C105 C100 -38.6(8) . . . . ?
C111 B1 C105 C100 -160.2(5) . . . . ?
C111 C106 C107 C108 0.0 . . . . ?
C106 C107 C108 C109 0.0 . . . . ?
C107 C108 C109 C110 0.0 . . . . ?
C108 C109 C110 C111 0.0 . . . . ?
C109 C110 C111 C106 0.0 . . . . ?
C109 C110 C111 B1 -176.0(7) . . . . ?
C107 C106 C111 C110 0.0 . . . . ?
C107 C106 C111 B1 176.1(7) . . . . ?
C123 B1 C111 C110 -146.5(5) . . . . ?
C117 B1 C111 C110 -24.5(9) . . . . ?
C105 B1 C111 C110 95.4(7) . . . . ?
C123 B1 C111 C106 37.5(8) . . . . ?
C117 B1 C111 C106 159.5(5) . . . . ?
C105 B1 C111 C106 -80.6(7) . . . . ?
C117 C112 C113 C114 0.0 . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C114 C115 C116 C117 0.0 . . . . ?
C115 C116 C117 C112 0.0 . . . . ?
C115 C116 C117 B1 179.2(6) . . . . ?
C113 C112 C117 C116 0.0 . . . . ?
C113 C112 C117 B1 -179.2(6) . . . . ?
C123 B1 C117 C116 19.4(8) . . . . ?
C111 B1 C117 C116 -102.8(7) . . . . ?
C105 B1 C117 C116 137.0(5) . . . . ?
C123 B1 C117 C112 -161.4(5) . . . . ?
C111 B1 C117 C112 76.4(7) . . . . ?
C105 B1 C117 C112 -43.8(8) . . . . ?
C123 C118 C119 C120 0.0 . . . . ?
C118 C119 C120 C121 0.0 . . . . ?
C119 C120 C121 C122 0.0 . . . . ?
C120 C121 C122 C123 0.0 . . . . ?
C121 C122 C123 C118 0.0 . . . . ?
C121 C122 C123 B1 177.6(6) . . . . ?
C119 C118 C123 C122 0.0 . . . . ?
C119 C118 C123 B1 -177.5(7) . . . . ?
C117 B1 C123 C122 -78.4(7) . . . . ?
C111 B1 C123 C122 44.5(8) . . . . ?
C105 B1 C123 C122 163.4(5) . . . . ?
C117 B1 C123 C118 99.1(7) . . . . ?
C111 B1 C123 C118 -137.9(6) . . . . ?
C105 B1 C123 C118 -19.0(8) . . . . ?
Na O7 C201 C202 -0.3(13) 1_545 . . . ?
Na O7 C201 C200 -180.0(6) 1_545 . . . ?
