#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:49:53 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179817 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/13/7011394.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_7011394
loop_
_publ_author_name
'Michaele J. Hardie'
'Nino Malic'
'Colin L. Raston'
_publ_section_title
;
 Mineralomimetic host--guest chemistry: the encapsulation of
 [M+⊂[2.2.2]cryptate] (M = Na, K) by saddle shaped Ni(II)
 macrocycles
;
_journal_issue                   3
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              295
_journal_page_last               296
_journal_paper_doi               10.1039/b111197n
_journal_year                    2002
_chemical_formula_sum            'C85 H114 B11 K N14 Ni3 O6'
_chemical_formula_weight         1762.04
_chemical_name_common
{potassium[2.2.2]cryptate}{carborane}tris{Ni(TMTAA)}
_chemical_name_systematic
; 
{potassium 4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane}
{carbadodecaborane(12)} tris-{5,7,12,14-tetramethyldibenzo[b,i]-1,4,8,11,
tetraazacyclotetrdecinenickel(II)}
;
_space_group_IT_number           161
_symmetry_cell_setting           'trigonal (hexagonal)'
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   18.0689(2)
_cell_length_b                   18.0689(2)
_cell_length_c                   46.1059(3)
_cell_measurement_temperature    123(2)
_cell_volume                     13036.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  CCD
_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  0.047
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            35176
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5568
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.397(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         6885
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0339
_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)+(0.0403P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                5589
_reflns_number_total             6885
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b111197n.txt
_cod_data_source_block           compound1
_cod_original_cell_volume        13036.2(4)
_cod_original_sg_symbol_H-M      R3c
_cod_database_code               7011394
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'-y, -x, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'-y+2/3, -x+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
'-y+1/3, -x+2/3, z+7/6'
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
B4 B 0.36494(18) 0.63240(19) 1.17173(6) 0.0297(7) Uani 0.92 1 d P . 1
H4 H 0.3858 0.6096 1.1910 0.036 Uiso 1 1 calc R . 1
B3 B 0.3976(2) 0.69747(19) 1.11451(7) 0.0305(7) Uani 0.92 1 d P . 1
H3 H 0.4409 0.7182 1.0952 0.037 Uiso 1 1 calc R . 1
B2 B 0.38426(17) 0.61215(17) 1.13584(7) 0.0266(6) Uani 0.92 1 d P . 1
H2 H 0.4182 0.5759 1.1310 0.032 Uiso 1 1 calc R . 1
B1 B 0.27798(17) 0.56039(19) 1.14954(7) 0.0268(6) Uani 0.92 1 d P . 1
H1 H 0.2414 0.4900 1.1540 0.032 Uiso 1 1 calc R . 1
C22 C 0.71748(15) 0.74658(15) 0.98937(5) 0.0276(5) Uani 1 1 d . . .
H22A H 0.7377 0.7483 0.9695 0.041 Uiso 1 1 calc R . .
H22B H 0.7600 0.7491 1.0031 0.041 Uiso 1 1 calc R . .
H22C H 0.7090 0.7955 0.9925 0.041 Uiso 1 1 calc R . .
C21 C 0.63361(14) 0.66437(14) 0.99387(5) 0.0180(4) Uani 1 1 d . . .
C20 C 0.57763(14) 0.66929(14) 1.01348(5) 0.0204(5) Uani 1 1 d . . .
H20 H 0.5979 0.7228 1.0229 0.024 Uiso 1 1 calc R . .
C19 C 0.45089(16) 0.62981(16) 1.04347(5) 0.0255(5) Uani 1 1 d . . .
H19A H 0.4537 0.6064 1.0623 0.038 Uiso 1 1 calc R . .
H19B H 0.3910 0.6069 1.0380 0.038 Uiso 1 1 calc R . .
H19C H 0.4793 0.6922 1.0447 0.038 Uiso 1 1 calc R . .
C18 C 0.49491(14) 0.60502(15) 1.02103(4) 0.0197(5) Uani 1 1 d . . .
C17 C 0.37827(14) 0.45880(14) 1.01556(4) 0.0180(5) Uani 1 1 d . . .
C16 C 0.34160(15) 0.44128(15) 1.04341(5) 0.0241(5) Uani 1 1 d . . .
H16 H 0.3682 0.4819 1.0585 0.029 Uiso 1 1 calc R . .
C15 C 0.26666(15) 0.36503(16) 1.04896(5) 0.0272(5) Uani 1 1 d . . .
H15 H 0.2411 0.3544 1.0676 0.033 Uiso 1 1 calc R . .
C14 C 0.22924(15) 0.30428(16) 1.02712(5) 0.0273(6) Uani 1 1 d . . .
H14 H 0.1781 0.2521 1.0309 0.033 Uiso 1 1 calc R . .
C13 C 0.26602(14) 0.31929(15) 0.99993(5) 0.0243(5) Uani 1 1 d . . .
H13 H 0.2414 0.2762 0.9855 0.029 Uiso 1 1 calc R . .
C12 C 0.33863(14) 0.39676(14) 0.99347(5) 0.0181(4) Uani 1 1 d . . .
C11 C 0.25625(15) 0.33399(15) 0.93595(5) 0.0264(5) Uani 1 1 d . . .
H11A H 0.2250 0.3477 0.9503 0.040 Uiso 1 1 calc R . .
H11B H 0.2404 0.2738 0.9379 0.040 Uiso 1 1 calc R . .
H11C H 0.2418 0.3441 0.9164 0.040 Uiso 1 1 calc R . .
C10 C 0.35082(14) 0.38971(13) 0.94089(5) 0.0184(5) Uani 1 1 d . . .
C9 C 0.40218(15) 0.41069(14) 0.91622(5) 0.0219(5) Uani 1 1 d . . .
H9 H 0.3729 0.3937 0.8982 0.026 Uiso 1 1 calc R . .
C8 C 0.52916(16) 0.46640(17) 0.88465(5) 0.0280(5) Uani 1 1 d . . .
H8A H 0.5373 0.4182 0.8797 0.042 Uiso 1 1 calc R . .
H8B H 0.5844 0.5195 0.8842 0.042 Uiso 1 1 calc R . .
H8C H 0.4905 0.4699 0.8705 0.042 Uiso 1 1 calc R . .
C7 C 0.49088(15) 0.45339(15) 0.91470(5) 0.0206(5) Uani 1 1 d . . .
C6 C 0.62873(14) 0.52107(14) 0.93860(4) 0.0185(5) Uani 1 1 d . . .
C5 C 0.67634(15) 0.49640(15) 0.92182(5) 0.0232(5) Uani 1 1 d . . .
H5 H 0.6486 0.4526 0.9077 0.028 Uiso 1 1 calc R . .
C4 C 0.76421(15) 0.53508(16) 0.92539(5) 0.0258(5) Uani 1 1 d . . .
H4A H 0.7965 0.5195 0.9131 0.031 Uiso 1 1 calc R . .
C3 C 0.80472(15) 0.59586(17) 0.94659(6) 0.0260(5) Uani 1 1 d . . .
H3A H 0.8649 0.6223 0.9489 0.031 Uiso 1 1 calc R . .
C2 C 0.75772(14) 0.61874(15) 0.96479(5) 0.0225(5) Uani 1 1 d . . .
H2A H 0.7856 0.6589 0.9799 0.027 Uiso 1 1 calc R . .
C1 C 0.66978(14) 0.58261(13) 0.96076(5) 0.0178(5) Uani 1 1 d . . .
N4 N 0.45741(11) 0.52933(11) 1.00733(4) 0.0170(4) Uani 1 1 d . . .
N3 N 0.38547(11) 0.42004(11) 0.96714(4) 0.0174(4) Uani 1 1 d . . .
N2 N 0.53909(12) 0.48517(11) 0.93851(4) 0.0176(4) Uani 1 1 d . . .
N1 N 0.61196(11) 0.59387(11) 0.97834(4) 0.0171(4) Uani 1 1 d . . .
Ni1 Ni 0.498753(16) 0.505983(17) 0.973080(8) 0.01437(7) Uani 1 1 d . . .
C28 C 0.42139(16) 0.72274(15) 0.96932(5) 0.0236(5) Uani 1 1 d . . .
H28A H 0.4229 0.7179 0.9907 0.028 Uiso 1 1 calc R . .
H28B H 0.4382 0.7826 0.9647 0.028 Uiso 1 1 calc R . .
C27 C 0.48620(15) 0.70317(16) 0.95613(5) 0.0262(5) Uani 1 1 d . . .
H27A H 0.5434 0.7417 0.9645 0.031 Uiso 1 1 calc R . .
H27B H 0.4706 0.6436 0.9607 0.031 Uiso 1 1 calc R . .
C24 C 0.48062(17) 0.69029(18) 0.83806(5) 0.0327(6) Uani 1 1 d . . .
H24A H 0.5218 0.6767 0.8288 0.039 Uiso 1 1 calc R . .
H24B H 0.5045 0.7529 0.8372 0.039 Uiso 1 1 calc R . .
C23 C 0.39746(17) 0.64620(19) 0.82224(5) 0.0328(6) Uani 1 1 d . . .
H23A H 0.4081 0.6619 0.8015 0.039 Uiso 1 1 calc R . .
H23B H 0.3739 0.5837 0.8237 0.039 Uiso 1 1 calc R . .
N6 N 0.3333 0.6667 0.95927(7) 0.0197(7) Uani 1 3 d S . .
N5 N 0.3333 0.6667 0.83303(7) 0.0258(8) Uani 1 3 d S . .
O2 O 0.48871(10) 0.71432(12) 0.92574(3) 0.0280(4) Uani 1 1 d . . .
O1 O 0.46828(10) 0.66345(12) 0.86724(3) 0.0303(4) Uani 1 1 d . . .
K1 K 0.3333 0.6667 0.896139(15) 0.01604(17) Uani 1 3 d S . .
C4A C 0.36494(18) 0.63240(19) 1.17173(6) 0.0297(7) Uani 0.08 1 d P . 2
C1A C 0.27798(17) 0.56039(19) 1.14954(7) 0.0268(6) Uani 0.08 1 d P . 2
C2A C 0.38426(17) 0.61215(17) 1.13584(7) 0.0266(6) Uani 0.08 1 d P . 2
C3A C 0.3976(2) 0.69747(19) 1.11451(7) 0.0305(7) Uani 0.08 1 d P . 2
C25 C 0.54921(16) 0.7018(2) 0.88164(6) 0.0375(6) Uani 1 1 d . . .
H25A H 0.5785 0.7646 0.8794 0.045 Uiso 1 1 calc R . .
H25B H 0.5856 0.6813 0.8728 0.045 Uiso 1 1 calc R . .
C26 C 0.53645(18) 0.6793(2) 0.91250(6) 0.0404(7) Uani 1 1 d . . .
H26A H 0.5051 0.6164 0.9147 0.048 Uiso 1 1 calc R . .
H26B H 0.5925 0.7022 0.9222 0.048 Uiso 1 1 calc R . .
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'
K K 0.2009 0.2494 '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'
O O 0.0106 0.0060 '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
B2 B4 B1 59.81(16) . 2_665 ?
B2 B4 B1 60.23(16) . . ?
B1 B4 B1 108.2(2) 2_665 . ?
B2 B4 B4 107.57(14) . 2_665 ?
B1 B4 B4 59.90(19) 2_665 2_665 ?
B1 B4 B4 107.91(17) . 2_665 ?
B2 B4 B4 107.77(14) . 3_565 ?
B1 B4 B4 107.97(17) 2_665 3_565 ?
B1 B4 B4 59.82(19) . 3_565 ?
B4 B4 B4 60.000(2) 2_665 3_565 ?
B2 B3 B3 60.2(2) . 3_565 ?
B2 B3 B3 108.83(18) . 2_665 ?
B3 B3 B3 60.000(3) 3_565 2_665 ?
B2 B3 B1 60.95(17) . 2_665 ?
B3 B3 B1 109.06(16) 3_565 2_665 ?
B3 B3 B1 109.08(15) 2_665 2_665 ?
B2 B3 B2 110.1(3) . 2_665 ?
B3 B3 B2 108.52(17) 3_565 2_665 ?
B3 B3 B2 59.86(19) 2_665 2_665 ?
B1 B3 B2 61.27(16) 2_665 2_665 ?
B3 B2 B3 59.9(2) . 3_565 ?
B3 B2 B4 107.4(2) . . ?
B3 B2 B4 107.2(2) 3_565 . ?
B3 B2 B1 59.61(16) . 2_665 ?
B3 B2 B1 107.7(2) 3_565 2_665 ?
B4 B2 B1 60.39(17) . 2_665 ?
B3 B2 B1 107.5(2) . . ?
B3 B2 B1 59.26(17) 3_565 . ?
B4 B2 B1 60.22(17) . . ?
B1 B2 B1 108.7(3) 2_665 . ?
B3 B1 B2 59.44(16) 3_565 3_565 ?
B3 B1 B4 106.8(2) 3_565 3_565 ?
B2 B1 B4 59.79(16) 3_565 3_565 ?
B3 B1 B4 106.8(2) 3_565 . ?
B2 B1 B4 107.9(2) 3_565 . ?
B4 B1 B4 60.3(2) 3_565 . ?
B3 B1 B2 59.47(16) 3_565 . ?
B2 B1 B2 107.4(3) 3_565 . ?
B4 B1 B2 107.6(2) 3_565 . ?
B4 B1 B2 59.55(16) . . ?
N1 C21 C20 122.2(2) . . ?
N1 C21 C22 122.2(2) . . ?
C20 C21 C22 115.4(2) . . ?
C21 C20 C18 128.0(2) . . ?
N4 C18 C20 120.9(2) . . ?
N4 C18 C19 123.7(2) . . ?
C20 C18 C19 115.3(2) . . ?
C16 C17 N4 126.8(2) . . ?
C16 C17 C12 118.9(2) . . ?
N4 C17 C12 113.87(18) . . ?
C15 C16 C17 120.5(2) . . ?
C16 C15 C14 119.8(2) . . ?
C13 C14 C15 120.4(2) . . ?
C14 C13 C12 120.8(2) . . ?
C13 C12 C17 119.5(2) . . ?
C13 C12 N3 127.2(2) . . ?
C17 C12 N3 112.99(19) . . ?
N3 C10 C9 120.8(2) . . ?
N3 C10 C11 123.3(2) . . ?
C9 C10 C11 115.91(19) . . ?
C7 C9 C10 128.1(2) . . ?
N2 C7 C9 121.3(2) . . ?
N2 C7 C8 122.3(2) . . ?
C9 C7 C8 116.3(2) . . ?
C5 C6 N2 127.2(2) . . ?
C5 C6 C1 119.3(2) . . ?
N2 C6 C1 113.14(19) . . ?
C6 C5 C4 120.6(2) . . ?
C3 C4 C5 120.3(2) . . ?
C4 C3 C2 120.3(2) . . ?
C3 C2 C1 120.0(2) . . ?
C2 C1 N1 127.3(2) . . ?
C2 C1 C6 119.3(2) . . ?
N1 C1 C6 113.06(19) . . ?
C18 N4 C17 124.13(19) . . ?
C18 N4 Ni1 124.62(15) . . ?
C17 N4 Ni1 111.09(14) . . ?
C10 N3 C12 124.17(19) . . ?
C10 N3 Ni1 124.24(15) . . ?
C12 N3 Ni1 111.34(14) . . ?
C7 N2 C6 123.4(2) . . ?
C7 N2 Ni1 123.38(16) . . ?
C6 N2 Ni1 112.25(14) . . ?
C21 N1 C1 123.92(19) . . ?
C21 N1 Ni1 123.47(15) . . ?
C1 N1 Ni1 112.04(14) . . ?
N2 Ni1 N3 94.77(8) . . ?
N2 Ni1 N1 84.87(8) . . ?
N3 Ni1 N1 178.55(8) . . ?
N2 Ni1 N4 178.26(9) . . ?
N3 Ni1 N4 85.22(8) . . ?
N1 Ni1 N4 95.09(8) . . ?
N6 C28 C27 114.24(19) . . ?
O2 C27 C28 109.83(19) . . ?
O1 C24 C23 109.8(2) . . ?
N5 C23 C24 114.2(2) . . ?
C28 N6 C28 110.55(14) 2_665 . ?
C28 N6 C28 110.55(14) 2_665 3_565 ?
C28 N6 C28 110.55(14) . 3_565 ?
C28 N6 K1 108.37(15) 2_665 . ?
C28 N6 K1 108.37(15) . . ?
C28 N6 K1 108.37(15) 3_565 . ?
C23 N5 C23 109.14(17) 2_665 3_565 ?
C23 N5 C23 109.14(17) 2_665 . ?
C23 N5 C23 109.14(17) 3_565 . ?
C23 N5 K1 109.80(16) 2_665 . ?
C23 N5 K1 109.80(16) 3_565 . ?
C23 N5 K1 109.80(16) . . ?
C27 O2 C26 110.00(18) . . ?
C27 O2 K1 118.48(13) . . ?
C26 O2 K1 112.49(14) . . ?
C24 O1 C25 109.20(19) . . ?
C24 O1 K1 115.84(14) . . ?
C25 O1 K1 117.28(13) . . ?
O1 K1 O1 99.29(5) 2_665 3_565 ?
O1 K1 O1 99.29(5) 2_665 . ?
O1 K1 O1 99.29(5) 3_565 . ?
O1 K1 O2 59.79(5) 2_665 2_665 ?
O1 K1 O2 112.39(5) 3_565 2_665 ?
O1 K1 O2 143.81(6) . 2_665 ?
O1 K1 O2 143.81(5) 2_665 3_565 ?
O1 K1 O2 59.79(5) 3_565 3_565 ?
O1 K1 O2 112.39(5) . 3_565 ?
O2 K1 O2 98.85(5) 2_665 3_565 ?
O1 K1 O2 112.39(5) 2_665 . ?
O1 K1 O2 143.81(5) 3_565 . ?
O1 K1 O2 59.79(5) . . ?
O2 K1 O2 98.85(5) 2_665 . ?
O2 K1 O2 98.85(4) 3_565 . ?
O1 K1 N5 61.63(4) 2_665 . ?
O1 K1 N5 61.63(4) 3_565 . ?
O1 K1 N5 61.63(4) . . ?
O2 K1 N5 118.71(4) 2_665 . ?
O2 K1 N5 118.71(4) 3_565 . ?
O2 K1 N5 118.71(4) . . ?
O1 K1 N6 118.37(4) 2_665 . ?
O1 K1 N6 118.37(4) 3_565 . ?
O1 K1 N6 118.37(4) . . ?
O2 K1 N6 61.29(4) 2_665 . ?
O2 K1 N6 61.29(4) 3_565 . ?
O2 K1 N6 61.29(4) . . ?
N5 K1 N6 180.000(1) . . ?
O1 C25 C26 109.6(2) . . ?
O2 C26 C25 109.7(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
B4 B2 1.767(4) . ?
B4 B1 1.778(4) 2_665 ?
B4 B1 1.779(4) . ?
B4 B4 1.786(5) 2_665 ?
B4 B4 1.786(5) 3_565 ?
B3 B2 1.741(4) . ?
B3 B3 1.742(6) 3_565 ?
B3 B3 1.742(6) 2_665 ?
B3 B1 1.744(4) 2_665 ?
B3 B2 1.748(4) 2_665 ?
B2 B3 1.748(4) 3_565 ?
B2 B1 1.767(4) 2_665 ?
B2 B1 1.779(4) . ?
B1 B3 1.744(4) 3_565 ?
B1 B2 1.767(4) 3_565 ?
B1 B4 1.778(4) 3_565 ?
C22 C21 1.515(3) . ?
C21 N1 1.338(3) . ?
C21 C20 1.393(3) . ?
C20 C18 1.403(3) . ?
C19 C18 1.503(3) . ?
C18 N4 1.342(3) . ?
C17 C16 1.407(3) . ?
C17 N4 1.411(3) . ?
C17 C12 1.416(3) . ?
C16 C15 1.390(3) . ?
C15 C14 1.391(4) . ?
C14 C13 1.380(3) . ?
C13 C12 1.390(3) . ?
C12 N3 1.418(3) . ?
C11 C10 1.505(3) . ?
C10 N3 1.347(3) . ?
C10 C9 1.395(3) . ?
C9 C7 1.390(3) . ?
C8 C7 1.514(3) . ?
C7 N2 1.339(3) . ?
C6 C5 1.386(3) . ?
C6 N2 1.412(3) . ?
C6 C1 1.416(3) . ?
C5 C4 1.388(3) . ?
C4 C3 1.376(4) . ?
C3 C2 1.396(3) . ?
C2 C1 1.396(3) . ?
C1 N1 1.415(3) . ?
N4 Ni1 1.8827(19) . ?
N3 Ni1 1.8703(18) . ?
N2 Ni1 1.8673(19) . ?
N1 Ni1 1.8753(18) . ?
C28 N6 1.470(3) . ?
C28 C27 1.510(3) . ?
C27 O2 1.413(3) . ?
C24 O1 1.409(3) . ?
C24 C23 1.493(4) . ?
C23 N5 1.468(3) . ?
N6 C28 1.470(3) 2_665 ?
N6 C28 1.470(3) 3_565 ?
N6 K1 2.911(3) . ?
N5 C23 1.468(3) 2_665 ?
N5 C23 1.468(3) 3_565 ?
N5 K1 2.910(4) . ?
O2 C26 1.436(3) . ?
O2 K1 2.8404(16) . ?
O1 C25 1.430(3) . ?
O1 K1 2.8047(16) . ?
K1 O1 2.8048(16) 2_665 ?
K1 O1 2.8048(16) 3_565 ?
K1 O2 2.8404(16) 2_665 ?
K1 O2 2.8404(17) 3_565 ?
C25 C26 1.466(4) . ?
