#------------------------------------------------------------------------------
#$Date: 2024-03-12 11:54:07 +0200 (Tue, 12 Mar 2024) $
#$Revision: 290444 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/11/7011120.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_7011120
loop_
_publ_author_name
'Dan M. J. Doble'
'Alexander J. Blake'
'Wan-Sheung Li'
'Martin Schröder'
_publ_section_title
;
 Na+-Mediated aggregation of imino-carboxylate transition metal
 complexes
;
_journal_issue                   21
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              3137
_journal_page_last               3139
_journal_paper_doi               10.1039/b107873a
_journal_year                    2001
_chemical_formula_sum            'C15 H21 B F4 N4 Na2 Ni O6'
_chemical_formula_weight         544.86
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           159
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_atom_sites_solution_hydrogens
'Me Hs found in delta-F, -CH2- placed geometrically'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'difference Fourier synthesis'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   9.369(3)
_cell_length_b                   9.369(3)
_cell_length_c                   28.603(6)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      15.9
_cell_measurement_theta_min      14.05
_cell_volume                     2174.3(11)
_computing_cell_refinement       'STADI-4 (Stoe & Cie, 1996a)'
_computing_data_collection       'STADI-4 (Stoe & Cie, 1996a)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1996b)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe Stadi-4 four-circle'
_diffrn_measurement_method       omega-theta
_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  0.1106
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4781
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        5.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   'psi scans'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.17
_refine_diff_density_min         -0.47
_refine_diff_density_rms         0.10
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         1284
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1128P)²+3.7435P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1749
_refine_ls_wR_factor_ref         0.1885
_reflns_number_gt                1111
_reflns_number_total             1284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b107873a.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1128P)^2^+3.7435P] 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^)+(0.1128P)^2^+3.7435P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 

2024-03-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C30 H42 B2 F8 N8 Na4 Ni2 O12'
_cod_original_formula_weight         1089.72
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      P31c
_cod_database_code               7011120
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, 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 0.0000 1.0000 0.03694(9) 0.0333(6) Uani 1 d S . .
Ni2 Ni -0.3333 0.3333 0.24041(8) 0.0414(8) Uani 1 d S . .
Na1 Na 0.0000 1.0000 0.1457(3) 0.033(2) Uani 1 d S . .
Na2 Na -0.3591(19) 0.536(3) 0.1319(5) 0.054(4) Uiso 0.58(4) d P . 1
Na2' Na -0.3566(19) 0.588(3) 0.1270(5) 0.035(5) Uiso 0.42(4) d P . 2
N0A N 0.0000 1.0000 -0.0732(7) 0.027(4) Uani 1 d S . .
C1A C 0.0602(19) 0.885(2) -0.0799(5) 0.035(3) Uani 1 d . . .
H1A1 H 0.1303 0.9172 -0.1082 0.042 Uiso 1 calc R . .
H1A2 H -0.0347 0.7733 -0.0851 0.042 Uiso 1 calc R . .
C2A C 0.157(2) 0.882(2) -0.0392(4) 0.040(4) Uani 1 d . . .
H2A1 H 0.1909 0.7992 -0.0450 0.047 Uiso 1 calc R . .
H2A2 H 0.2579 0.9910 -0.0363 0.047 Uiso 1 calc R . .
N3A N 0.0665(15) 0.8433(15) 0.0042(5) 0.034(3) Uani 1 d . . .
C4A C 0.011(2) 0.703(2) 0.0252(6) 0.039(4) Uani 1 d . . .
C5A C -0.092(2) 0.677(2) 0.0686(5) 0.045(4) Uani 1 d . . .
O6A O -0.1226(18) 0.7928(16) 0.0783(3) 0.049(3) Uani 1 d . . .
O7A O -0.1371(18) 0.5465(17) 0.0900(4) 0.057(3) Uani 1 d . . .
C8A C 0.032(3) 0.560(3) 0.0091(6) 0.061(6) Uani 1 d . . .
H8A1 H 0.0282 0.5542 -0.0251 0.091 Uiso 1 calc R . .
H8A2 H -0.0564 0.4569 0.0221 0.091 Uiso 1 calc R . .
H8A3 H 0.1389 0.5773 0.0199 0.091 Uiso 1 calc R . .
N0B N -0.3333 0.3333 0.3482(6) 0.021(3) Uani 1 d S . .
C1B C -0.1598(17) 0.436(3) 0.3570(4) 0.038(4) Uani 1 d . . .
H1B1 H -0.1288 0.3925 0.3843 0.045 Uiso 1 calc R . .
H1B2 H -0.1366 0.5488 0.3649 0.045 Uiso 1 calc R . .
C2B C -0.0561(18) 0.4455(18) 0.3158(5) 0.031(3) Uani 1 d . . .
H2B1 H 0.0609 0.5268 0.3221 0.038 Uiso 1 calc R . .
H2B2 H -0.0653 0.3367 0.3107 0.038 Uiso 1 calc R . .
N3B N -0.1110(18) 0.4940(17) 0.2741(4) 0.040(3) Uani 1 d . . .
C4B C -0.017(4) 0.633(3) 0.2559(13) 0.026(7) Uiso 0.58(4) d PD . 1
C5B C -0.087(5) 0.665(3) 0.2120(9) 0.038(7) Uiso 0.58(4) d PD . 1
O6B O -0.238(3) 0.556(3) 0.2029(6) 0.034(5) Uiso 0.58(4) d PD . 1
O7B O -0.012(4) 0.796(2) 0.1899(7) 0.042(6) Uiso 0.58(4) d PD . 1
C8B C 0.154(5) 0.762(4) 0.2677(13) 0.060(11) Uiso 0.58(4) d PD . 1
H8B1 H 0.1567 0.8014 0.2997 0.090 Uiso 0.58(4) calc PR . 1
H8B2 H 0.1902 0.8548 0.2458 0.090 Uiso 0.58(4) calc PR . 1
H8B3 H 0.2274 0.7166 0.2653 0.090 Uiso 0.58(4) calc PR . 1
C4B' C -0.053(7) 0.617(5) 0.2461(18) 0.053(17) Uiso 0.42(4) d PD . 2
C5B' C -0.149(6) 0.639(4) 0.2066(10) 0.028(9) Uiso 0.42(4) d PD . 2
O6B' O -0.274(4) 0.502(4) 0.1928(10) 0.048(9) Uiso 0.42(4) d PD . 2
O7B' O -0.095(6) 0.771(3) 0.1856(8) 0.050(8) Uiso 0.42(4) d PD . 2
C8B' C 0.101(7) 0.765(6) 0.2618(17) 0.059(14) Uiso 0.42(4) d PD . 2
H8B4 H 0.0994 0.7748 0.2959 0.088 Uiso 0.42(4) calc PR . 2
H8B5 H 0.1088 0.8639 0.2473 0.088 Uiso 0.42(4) calc PR . 2
H8B6 H 0.1964 0.7554 0.2525 0.088 Uiso 0.42(4) calc PR . 2
B1 B 0.3333 0.6667 0.4089(7) 0.036(5) Uani 1 d SD . .
F1 F 0.3333 0.6667 0.3633(8) 0.142(13) Uani 1 d SD . .
F2 F 0.240(3) 0.5117(18) 0.4180(9) 0.184(11) Uani 1 d D . .
B2 B 0.3333 0.6667 0.1376(12) 0.062(9) Uani 1 d SD . .
F3 F 0.3333 0.6667 0.0926(12) 0.26(3) Uani 1 d SD . .
F4 F 0.456(3) 0.649(5) 0.1479(15) 0.28(2) Uani 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 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'
F F 0.0171 0.0103 '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
O6A Ni1 O6A 90.4(4) 3_465 2_675 ?
O6A Ni1 O6A 90.4(4) 3_465 . y
O6A Ni1 O6A 90.4(4) 2_675 . ?
O6A Ni1 N3A 79.4(5) 3_465 3_465 ?
O6A Ni1 N3A 169.7(5) 2_675 3_465 ?
O6A Ni1 N3A 88.4(5) . 3_465 y
O6A Ni1 N3A 88.4(5) 3_465 2_675 ?
O6A Ni1 N3A 79.4(5) 2_675 2_675 ?
O6A Ni1 N3A 169.7(5) . 2_675 y
N3A Ni1 N3A 101.4(4) 3_465 2_675 ?
O6A Ni1 N3A 169.7(5) 3_465 . ?
O6A Ni1 N3A 88.4(5) 2_675 . ?
O6A Ni1 N3A 79.4(5) . . y
N3A Ni1 N3A 101.4(4) 3_465 . ?
N3A Ni1 N3A 101.4(4) 2_675 . ?
O6A Ni1 Na1 55.0(3) 3_465 . ?
O6A Ni1 Na1 55.0(3) 2_675 . ?
O6A Ni1 Na1 55.0(3) . . ?
N3A Ni1 Na1 116.7(4) 3_465 . ?
N3A Ni1 Na1 116.7(4) 2_675 . ?
N3A Ni1 Na1 116.7(4) . . ?
O6A Ni1 N0A 125.0(3) 3_465 . ?
O6A Ni1 N0A 125.0(3) 2_675 . ?
O6A Ni1 N0A 125.0(3) . . ?
N3A Ni1 N0A 63.3(4) 3_465 . ?
N3A Ni1 N0A 63.3(4) 2_675 . ?
N3A Ni1 N0A 63.3(4) . . ?
Na1 Ni1 N0A 180 . . ?
O6B' Ni2 O6B' 76.5(17) 3_455 2_565 ?
O6B' Ni2 O6B' 76.5(17) 3_455 . ?
O6B' Ni2 O6B' 76.5(17) 2_565 . y
O6B' Ni2 N3B 87.8(11) 3_455 3_455 ?
O6B' Ni2 N3B 92.8(10) 2_565 3_455 ?
O6B' Ni2 N3B 162.6(11) . 3_455 y
O6B' Ni2 N3B 92.8(10) 3_455 . y
O6B' Ni2 N3B 162.6(11) 2_565 . ?
O6B' Ni2 N3B 87.8(11) . . y
N3B Ni2 N3B 100.5(4) 3_455 . ?
O6B' Ni2 N3B 162.6(11) 3_455 2_565 ?
O6B' Ni2 N3B 87.8(11) 2_565 2_565 ?
O6B' Ni2 N3B 92.8(10) . 2_565 ?
N3B Ni2 N3B 100.5(4) 3_455 2_565 ?
N3B Ni2 N3B 100.5(4) . 2_565 y
N3B Ni2 O6B 75.3(8) 3_455 3_455 ?
N3B Ni2 O6B 88.2(7) . 3_455 y
N3B Ni2 O6B 170.9(7) 2_565 3_455 ?
N3B Ni2 O6B 88.2(7) 3_455 2_565 ?
N3B Ni2 O6B 170.9(6) . 2_565 ?
N3B Ni2 O6B 75.3(8) 2_565 2_565 ?
O6B Ni2 O6B 96.4(9) 3_455 2_565 ?
N3B Ni2 O6B 170.9(6) 3_455 . ?
N3B Ni2 O6B 75.3(8) . . ?
N3B Ni2 O6B 88.2(7) 2_565 . ?
O6B Ni2 O6B 96.4(9) 3_455 . ?
O6B Ni2 O6B 96.4(9) 2_565 . ?
O6B' Ni2 N0B 134.4(11) 3_455 . ?
O6B' Ni2 N0B 134.4(11) 2_565 . ?
O6B' Ni2 N0B 134.4(11) . . ?
N3B Ni2 N0B 62.6(3) 3_455 . ?
N3B Ni2 N0B 62.6(3) . . ?
N3B Ni2 N0B 62.6(3) 2_565 . ?
O6B Ni2 N0B 120.6(7) 3_455 . ?
O6B Ni2 N0B 120.6(7) 2_565 . ?
O6B Ni2 N0B 120.6(7) . . ?
O7B' Na1 O7B' 95.3(9) 2_675 3_465 ?
O7B' Na1 O7B' 95.3(9) 2_675 . ?
O7B' Na1 O7B' 95.3(9) 3_465 . ?
O7B' Na1 O7B 79.2(9) 3_465 2_675 ?
O7B' Na1 O7B 105.0(9) . 2_675 ?
O7B' Na1 O7B 105.0(9) 2_675 3_465 ?
O7B' Na1 O7B 79.2(9) . 3_465 ?
O7B Na1 O7B 91.6(8) 2_675 3_465 ?
O7B' Na1 O7B 79.2(9) 2_675 . ?
O7B' Na1 O7B 105.0(9) 3_465 . ?
O7B Na1 O7B 91.6(8) 2_675 . ?
O7B Na1 O7B 91.6(8) 3_465 . ?
O7B' Na1 O6A 140.0(12) 2_675 . ?
O7B' Na1 O6A 124.7(11) 3_465 . ?
O7B' Na1 O6A 80.9(8) . . ?
O7B Na1 O6A 155.3(8) 2_675 . ?
O7B Na1 O6A 113.1(7) 3_465 . ?
O7B Na1 O6A 88.0(7) . . ?
O7B' Na1 O6A 124.7(11) 2_675 3_465 ?
O7B' Na1 O6A 80.9(8) 3_465 3_465 ?
O7B' Na1 O6A 140.0(12) . 3_465 ?
O7B Na1 O6A 113.1(7) 2_675 3_465 ?
O7B Na1 O6A 88.0(6) 3_465 3_465 ?
O7B Na1 O6A 155.3(8) . 3_465 ?
O6A Na1 O6A 69.6(4) . 3_465 ?
O7B' Na1 O6A 80.9(8) 2_675 2_675 ?
O7B' Na1 O6A 140.0(12) 3_465 2_675 ?
O7B' Na1 O6A 124.7(11) . 2_675 ?
O7B Na1 O6A 88.0(7) 2_675 2_675 ?
O7B Na1 O6A 155.3(8) 3_465 2_675 ?
O7B Na1 O6A 113.1(7) . 2_675 ?
O6A Na1 O6A 69.6(4) . 2_675 ?
O6A Na1 O6A 69.6(4) 3_465 2_675 ?
O7B' Na1 Ni1 121.4(7) 2_675 . ?
O7B' Na1 Ni1 121.4(7) 3_465 . ?
O7B' Na1 Ni1 121.4(7) . . ?
O7B Na1 Ni1 124.1(6) 2_675 . ?
O7B Na1 Ni1 124.1(6) 3_465 . ?
O7B Na1 Ni1 124.1(6) . . ?
O6A Na1 Ni1 41.2(3) . . ?
O6A Na1 Ni1 41.2(3) 3_465 . ?
O6A Na1 Ni1 41.2(3) 2_675 . ?
O7B' Na1 Na2' 142.7(10) 2_675 . ?
O7B' Na1 Na2' 95.7(12) 3_465 . ?
O7B' Na1 Na2' 48.2(10) . . ?
O7B Na1 Na2' 152.6(6) 2_675 . ?
O7B Na1 Na2' 78.7(7) 3_465 . ?
O7B Na1 Na2' 63.5(7) . . ?
O6A Na1 Na2' 42.8(3) . . ?
O6A Na1 Na2' 92.2(5) 3_465 . ?
O6A Na1 Na2' 111.5(4) 2_675 . ?
Ni1 Na1 Na2' 81.6(3) . . ?
O7B' Na1 Na2' 95.7(12) 2_675 3_465 ?
O7B' Na1 Na2' 48.2(10) 3_465 3_465 ?
O7B' Na1 Na2' 142.7(10) . 3_465 ?
O7B Na1 Na2' 78.7(7) 2_675 3_465 ?
O7B Na1 Na2' 63.5(7) 3_465 3_465 ?
O7B Na1 Na2' 152.6(6) . 3_465 ?
O6A Na1 Na2' 111.5(4) . 3_465 ?
O6A Na1 Na2' 42.8(3) 3_465 3_465 ?
O6A Na1 Na2' 92.2(5) 2_675 3_465 ?
Ni1 Na1 Na2' 81.6(3) . 3_465 ?
Na2' Na1 Na2' 117.91(14) . 3_465 ?
O7A Na2 O6B 132.2(16) 2_565 . ?
O7A Na2 O7A 92.1(10) 2_565 . ?
O6B Na2 O7A 93.3(8) . . ?
O7A Na2 F4 95.5(10) 2_565 1_455 ?
O6B Na2 F4 103.0(12) . 1_455 ?
O7A Na2 F4 149.7(16) . 1_455 ?
O7A Na2 O6A 114.5(7) 2_565 . ?
O6B Na2 O6A 105.7(9) . . ?
O7A Na2 O6A 51.6(6) . . ?
F4 Na2 O6A 99.0(14) 1_455 . ?
O7A Na2 C5A 100.8(7) 2_565 . ?
O6B Na2 C5A 104.1(8) . . ?
F4 Na2 C5A 124.2(15) 1_455 . ?
O7A Na2 Na2 41.6(8) 2_565 2_565 ?
O6B Na2 Na2 91.4(10) . 2_565 ?
O7A Na2 Na2 87.0(6) . 2_565 ?
F4 Na2 Na2 117.5(13) 1_455 2_565 ?
O6A Na2 Na2 135.1(5) . 2_565 ?
C5A Na2 Na2 109.6(6) . 2_565 ?
O7A Na2 Na2 88.4(7) 2_565 3_455 ?
O6B Na2 Na2 67.3(8) . 3_455 ?
O7A Na2 Na2 39.6(7) . 3_455 ?
F4 Na2 Na2 169.2(11) 1_455 3_455 ?
O6A Na2 Na2 88.5(7) . 3_455 ?
C5A Na2 Na2 64.5(7) . 3_455 ?
Na2 Na2 Na2 60 2_565 3_455 ?
O7A Na2 Na1 153.4(8) 2_565 . ?
O6B Na2 Na1 73.0(9) . . ?
O7A Na2 Na1 76.0(6) . . ?
F4 Na2 Na1 84.5(11) 1_455 . ?
O6A Na2 Na1 40.0(4) . . ?
C5A Na2 Na1 59.0(5) . . ?
Na2 Na2 Na1 155.9(6) 2_565 . ?
Na2 Na2 Na1 96.5(6) 3_455 . ?
F4 Na2' O6B' 108.5(14) 1_455 . ?
F4 Na2' O7A 97.3(11) 1_455 2_565 ?
O6B' Na2' O7A 100.5(16) . 2_565 ?
F4 Na2' O6A 117.6(16) 1_455 . ?
O6B' Na2' O6A 113.7(9) . . ?
O7A Na2' O6A 116.9(7) 2_565 . ?
F4 Na2' O7A 169.7(16) 1_455 . ?
O6B' Na2' O7A 81.3(11) . . ?
O7A Na2' O7A 83.4(9) 2_565 . ?
O6A Na2' O7A 53.9(6) . . ?
F4 Na2' O7B' 104.5(12) 1_455 . ?
O6B' Na2' O7B' 51.4(9) . . ?
O7A Na2' O7B' 148.7(11) 2_565 . ?
O6A Na2' O7B' 72.1(8) . . ?
O7A Na2' O7B' 79.1(9) . . ?
F4 Na2' C5A 143.8(17) 1_455 . ?
O6B' Na2' C5A 101.1(10) . . ?
O7A Na2' C5A 97.3(7) 2_565 . ?
O6A Na2' C5A 27.8(5) . . ?
O7A Na2' C5A 26.7(5) . . ?
O7B' Na2' C5A 78.1(9) . . ?
F4 Na2' C5B' 107.8(13) 1_455 . ?
O6B' Na2' C5B' 26.1(8) . . ?
O7A Na2' C5B' 125.7(13) 2_565 . ?
O6A Na2' C5B' 93.1(10) . . ?
O7A Na2' C5B' 79.7(9) . . ?
O7B' Na2' C5B' 25.3(7) . . ?
C5A Na2' C5B' 89.9(9) . . ?
F4 Na2' Na1 96.4(12) 1_455 . ?
O6B' Na2' Na1 87.7(10) . . ?
O7A Na2' Na1 160.8(6) 2_565 . ?
O6A Na2' Na1 44.3(4) . . ?
O7A Na2' Na1 80.7(5) . . ?
O7B' Na2' Na1 36.4(5) . . ?
C5A Na2' Na1 64.0(5) . . ?
C5B' Na2' Na1 61.7(8) . . ?
C1A N0A C1A 118.3(4) 3_465 2_675 ?
C1A N0A C1A 118.3(4) 3_465 . ?
C1A N0A C1A 118.3(4) 2_675 . ?
C1A N0A Ni1 97.6(10) 3_465 . ?
C1A N0A Ni1 97.6(10) 2_675 . ?
C1A N0A Ni1 97.6(10) . . ?
N0A C1A C2A 112.2(13) . . ?
N3A C2A C1A 113.2(12) . . ?
C4A N3A C2A 122.8(15) . . ?
C4A N3A Ni1 113.4(12) . . ?
C2A N3A Ni1 123.6(11) . . ?
N3A C4A C5A 116.4(16) . . ?
N3A C4A C8A 126.1(17) . . ?
C5A C4A C8A 117.4(16) . . ?
O7A C5A O6A 128.0(16) . . ?
O7A C5A C4A 116.3(18) . . ?
O6A C5A C4A 115.7(14) . . ?
O7A C5A Na2' 65.6(11) . . ?
O6A C5A Na2' 64.9(11) . . ?
C4A C5A Na2' 162.0(12) . . ?
O7A C5A Na2 55.6(11) . . ?
O6A C5A Na2 74.7(11) . . ?
C4A C5A Na2 160.8(12) . . ?
C5A O6A Ni1 114.6(11) . . ?
C5A O6A Na2' 87.3(11) . . ?
Ni1 O6A Na2' 155.0(9) . . ?
C5A O6A Na1 126.7(10) . . ?
Ni1 O6A Na1 83.8(5) . . ?
Na2' O6A Na1 93.0(5) . . ?
C5A O6A Na2 78.8(10) . . ?
Ni1 O6A Na2 163.6(9) . . ?
Na1 O6A Na2 95.9(5) . . ?
C5A O7A Na2 156.1(15) . 3_455 ?
C5A O7A Na2 98.8(14) . . ?
Na2 O7A Na2 98.8(13) 3_455 . ?
C5A O7A Na2' 147.0(15) . 3_455 ?
Na2 O7A Na2' 109.4(11) . 3_455 ?
C5A O7A Na2' 87.7(13) . . ?
Na2 O7A Na2' 109.4(12) 3_455 . ?
Na2' O7A Na2' 119.8(12) 3_455 . ?
C1B N0B C1B 117.0(5) 3_455 . ?
C1B N0B C1B 117.0(5) 3_455 2_565 ?
C1B N0B C1B 117.0(5) . 2_565 ?
C1B N0B Ni2 100.1(9) 3_455 . ?
C1B N0B Ni2 100.1(9) . . ?
C1B N0B Ni2 100.1(9) 2_565 . ?
N0B C1B C2B 112.5(12) . . ?
N3B C2B C1B 109.9(12) . . ?
C4B N3B C2B 119(2) . . ?
C4B' N3B C2B 137(2) . . ?
C4B N3B Ni2 118.7(19) . . ?
C4B' N3B Ni2 100(2) . . ?
C2B N3B Ni2 122.1(9) . . ?
N3B C4B C8B 131(3) . . ?
N3B C4B C5B 113(3) . . ?
C8B C4B C5B 115(3) . . ?
O7B C5B O6B 123(3) . . ?
O7B C5B C4B 122(3) . . ?
O6B C5B C4B 114.9(19) . . ?
C5B O6B Ni2 116.0(15) . . ?
C5B O6B Na2 123.0(16) . . ?
Ni2 O6B Na2 115.0(16) . . ?
C5B O7B Na1 153(3) . . ?
N3B C4B' C8B' 115(4) . . ?
N3B C4B' C5B' 125(4) . . ?
C8B' C4B' C5B' 118(3) . . ?
O7B' C5B' O6B' 124(3) . . ?
O7B' C5B' C4B' 122(4) . . ?
O6B' C5B' C4B' 114(2) . . ?
O7B' C5B' Na2' 72(2) . . ?
O6B' C5B' Na2' 52.3(18) . . ?
C4B' C5B' Na2' 164(2) . . ?
C5B' O6B' Ni2 110(2) . . ?
C5B' O6B' Na2' 102(2) . . ?
Ni2 O6B' Na2' 147.0(19) . . ?
C5B' O7B' Na1 178(2) . . ?
C5B' O7B' Na2' 83(2) . . ?
Na1 O7B' Na2' 95.4(11) . . ?
F2 B1 F2 116.0(9) 3_565 . ?
F2 B1 F2 116.0(9) 3_565 2_665 ?
F2 B1 F2 116.0(9) . 2_665 ?
F2 B1 F1 101.6(14) 3_565 . ?
F2 B1 F1 101.6(14) . . ?
F2 B1 F1 101.6(14) 2_665 . ?
F4 B2 F4 114.9(14) 2_665 3_565 ?
F4 B2 F4 114.9(14) 2_665 . ?
F4 B2 F4 114.9(14) 3_565 . ?
F4 B2 F3 103.3(19) 2_665 . ?
F4 B2 F3 103.3(19) 3_565 . ?
F4 B2 F3 103.3(19) . . ?
B2 F4 Na2' 150(2) . 1_655 ?
B2 F4 Na2 152(2) . 1_655 ?
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 O6A 2.063(12) 3_465 ?
Ni1 O6A 2.063(12) 2_675 ?
Ni1 O6A 2.063(12) . y
Ni1 N3A 2.082(14) 3_465 ?
Ni1 N3A 2.082(14) 2_675 ?
Ni1 N3A 2.082(14) . y
Ni1 Na1 3.112(9) . ?
Ni1 N0A 3.15(2) . y
Ni2 O6B' 1.95(3) 3_455 ?
Ni2 O6B' 1.95(3) 2_565 ?
Ni2 O6B' 1.95(3) . y
Ni2 N3B 2.098(15) 3_455 ?
Ni2 N3B 2.098(15) . y
Ni2 N3B 2.098(15) 2_565 ?
Ni2 O6B 2.11(2) 3_455 ?
Ni2 O6B 2.11(2) 2_565 ?
Ni2 O6B 2.11(2) . y
Ni2 N0B 3.084(18) . ?
Na1 O7B' 2.19(2) 2_675 ?
Na1 O7B' 2.19(2) 3_465 ?
Na1 O7B' 2.19(2) . y
Na1 O7B 2.25(2) 2_675 ?
Na1 O7B 2.25(2) 3_465 ?
Na1 O7B 2.25(2) . y
Na1 O6A 2.564(14) . y
Na1 O6A 2.564(13) 3_465 ?
Na1 O6A 2.564(14) 2_675 ?
Na1 Na2' 3.67(2) . ?
Na1 Na2' 3.669(19) 3_465 ?
Na2 O7A 2.27(2) 2_565 ?
Na2 O6B 2.29(2) . y
Na2 O7A 2.36(2) . y
Na2 F4 2.48(3) 1_455 y
Na2 O6A 2.78(2) . y
Na2 C5A 2.83(2) . ?
Na2 Na2 3.51(4) 2_565 ?
Na2 Na2 3.51(4) 3_455 ?
Na2' F4 2.18(3) 1_455 y
Na2' O6B' 2.32(3) . y
Na2' O7A 2.50(2) 2_565 y
Na2' O6A 2.50(2) . y
Na2' O7A 2.51(2) . y
Na2' O7B' 2.75(4) . y
Na2' C5A 2.75(2) . ?
Na2' C5B' 2.88(4) . ?
N0A C1A 1.455(14) 3_465 ?
N0A C1A 1.455(14) 2_675 ?
N0A C1A 1.455(14) . ?
C1A C2A 1.484(19) . ?
C2A N3A 1.444(19) . ?
N3A C4A 1.29(2) . ?
C4A C5A 1.51(3) . ?
C4A C8A 1.52(3) . ?
C5A O7A 1.24(2) . ?
C5A O6A 1.29(2) . ?
O7A Na2 2.27(2) 3_455 y
O7A Na2' 2.50(2) 3_455 y
N0B C1B 1.438(14) 3_455 ?
N0B C1B 1.438(14) . ?
N0B C1B 1.438(14) 2_565 ?
C1B C2B 1.50(2) . ?
C2B N3B 1.46(2) . ?
N3B C4B 1.26(3) . ?
N3B C4B' 1.28(4) . ?
C4B C8B 1.48(5) . ?
C4B C5B 1.52(4) . ?
C5B O7B 1.24(3) . ?
C5B O6B 1.29(4) . ?
C4B' C8B' 1.49(5) . ?
C4B' C5B' 1.52(4) . ?
C5B' O7B' 1.24(3) . ?
C5B' O6B' 1.29(4) . ?
B1 F2 1.292(14) 3_565 ?
B1 F2 1.292(14) . ?
B1 F2 1.292(14) 2_665 ?
B1 F1 1.305(19) . ?
B2 F4 1.280(16) 2_665 ?
B2 F4 1.280(16) 3_565 ?
B2 F4 1.280(16) . ?
B2 F3 1.29(2) . ?
F4 Na2' 2.18(3) 1_655 ?
F4 Na2 2.48(3) 1_655 ?
