#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:53:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179311 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/08/4320853.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_4320853
loop_
_publ_author_name
'D. Cunningham'
'P. McArdle'
'M. Mitchell'
'N. Ní Chonchubhair'
'M. O'Gara'
'Federico Franceschi'
'Carlo Floriani'
_publ_section_title
;
 Adduct Formation between Alkali Metal Ions and Divalent Metal
 Salicylaldimine Complexes Having Methoxy Substituents. A Structural
 Investigation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1639
_journal_page_last               1649
_journal_paper_doi               10.1021/ic990496p
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C43 H40 B K N2 Ni O4'
_chemical_formula_weight         757.39
_chemical_name_common            '[K(MeCN)]2.Ni(3-MeOsal1,3pn)3 [BPh4]2'
_chemical_name_systematic
;
 [Potassium / acetonitrile (1/1)] / N.N'-bis(3-methoxysalicylidene)
 propane-1,3-diaminato nickel(II) (2/3) bis(tetraphenylborate)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.573(5)
_cell_length_b                   18.047(3)
_cell_length_c                   23.184(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     10394(3)
_computing_cell_refinement       'CELDIM in CAD4-PC-Software'
_computing_data_collection       'CAD4-PC-Software (Enraf-Nonius, 1992)'
_computing_data_reduction        'XCAD (McArdle & Higgins, 1995)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  '4-circle diffractometer'
_diffrn_measurement_method       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0759
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            13060
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.486
_exptl_crystal_colour            Ruby
_exptl_crystal_density_diffrn    0.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.333
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         12507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2013
_refine_ls_wR_factor_ref         0.2195
_reflns_number_gt                5858
_reflns_number_total             12507
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990496p_8.cif
_cod_data_source_block           '[K(MeCN)]2.(NiL4)3(BPh4)2'
_cod_database_code               4320853
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.02697(2) 0.79757(3) 0.09899(3) 0.05334(18) Uani 1 1 d . . .
Ni2 Ni 0.0000 0.79272(4) 0.2500 0.0471(2) Uani 1 2 d S . .
K1 K -0.01774(4) 0.96087(5) 0.15256(5) 0.0568(3) Uani 1 1 d . . .
O1 O -0.03916(11) 0.83231(16) 0.07957(15) 0.0570(7) Uani 1 1 d . . .
O2 O 0.04228(12) 0.89774(17) 0.11258(17) 0.0651(8) Uani 1 1 d . . .
O3 O -0.12039(12) 0.91067(19) 0.06138(17) 0.0719(9) Uani 1 1 d . . .
O4 O 0.02851(15) 1.03859(18) 0.08687(19) 0.0786(10) Uani 1 1 d . . .
O5 O 0.04777(10) 0.86971(15) 0.27032(15) 0.0522(7) Uani 1 1 d . . .
O6 O 0.09294(13) 0.98978(17) 0.26103(18) 0.0694(9) Uani 1 1 d . . .
N1 N 0.00002(17) 0.7030(2) 0.0668(2) 0.0618(10) Uani 1 1 d . . .
N2 N 0.09997(17) 0.7737(2) 0.1328(2) 0.0777(12) Uani 1 1 d . . .
N3 N 0.05369(15) 0.72023(19) 0.29225(18) 0.0526(9) Uani 1 1 d . . .
N4 N -0.0527(4) 1.1148(4) 0.1560(5) 0.161(3) Uani 1 1 d . . .
B1 B -0.1337(2) 0.4029(3) 0.2906(3) 0.0511(11) Uani 1 1 d . . .
C1 C -0.08562(17) 0.7995(2) 0.0491(2) 0.0541(10) Uani 1 1 d . . .
C2 C -0.13092(18) 0.8395(3) 0.0382(2) 0.0597(12) Uani 1 1 d . . .
C3 C -0.1806(2) 0.8067(3) 0.0066(3) 0.0774(15) Uani 1 1 d . . .
H3 H -0.2098 0.8338 -0.0001 0.101 Uiso 1 1 calc R . .
C4 C -0.1877(2) 0.7337(4) -0.0154(3) 0.0912(18) Uani 1 1 d . . .
H4 H -0.2216 0.7120 -0.0363 0.119 Uiso 1 1 calc R . .
C5 C -0.1455(3) 0.6939(3) -0.0066(3) 0.0853(17) Uani 1 1 d . . .
H5 H -0.1505 0.6451 -0.0219 0.111 Uiso 1 1 calc R . .
C6 C -0.0937(2) 0.7268(3) 0.0259(2) 0.0608(12) Uani 1 1 d . . .
C7 C -0.0491(2) 0.6844(3) 0.0367(2) 0.0704(14) Uani 1 1 d . . .
H7 H -0.0571 0.6365 0.0192 0.092 Uiso 1 1 calc R . .
C8 C 0.0361(2) 0.6410(3) 0.0739(3) 0.097(2) Uani 1 1 d . . .
H8A H 0.0465 0.6471 0.0411 0.126 Uiso 1 1 calc R . .
H8B H 0.0173 0.5941 0.0647 0.126 Uiso 1 1 calc R . .
C9 C 0.0867(3) 0.6411(3) 0.1479(3) 0.101(2) Uani 1 1 d . . .
H9A H 0.0756 0.6464 0.1801 0.131 Uiso 1 1 calc R . .
H9B H 0.1048 0.5937 0.1567 0.131 Uiso 1 1 calc R . .
C10 C 0.1233(3) 0.6977(4) 0.1598(4) 0.120(3) Uani 1 1 d . . .
H10A H 0.1433 0.6829 0.1395 0.156 Uiso 1 1 calc R . .
H10B H 0.1489 0.7016 0.2090 0.156 Uiso 1 1 calc R . .
C11 C 0.1340(2) 0.8213(4) 0.1394(4) 0.097(2) Uani 1 1 d . . .
H11 H 0.1685 0.8031 0.1565 0.126 Uiso 1 1 calc R . .
C12 C 0.1274(2) 0.8970(4) 0.1247(3) 0.0850(17) Uani 1 1 d . . .
C13 C 0.1686(3) 0.9415(5) 0.1268(4) 0.117(3) Uani 1 1 d . . .
H13 H 0.2010 0.9197 0.1387 0.152 Uiso 1 1 calc R . .
C14 C 0.1611(3) 1.0133(5) 0.1121(4) 0.119(3) Uani 1 1 d . . .
H14 H 0.1877 1.0402 0.1118 0.155 Uiso 1 1 calc R . .
C15 C 0.1145(3) 1.0490(4) 0.0972(4) 0.100(2) Uani 1 1 d . . .
H15 H 0.1101 1.0993 0.0871 0.129 Uiso 1 1 calc R . .
C16 C 0.0747(2) 1.0095(3) 0.0973(3) 0.0727(14) Uani 1 1 d . . .
C17 C 0.0801(2) 0.9326(3) 0.1108(3) 0.0692(13) Uani 1 1 d . . .
C18 C -0.1644(2) 0.9548(4) 0.0491(3) 0.101(2) Uani 1 1 d . . .
H18A H -0.1515 1.0024 0.0705 0.142 Uiso 1 1 calc R . .
H18B H -0.1825 0.9308 0.0681 0.142 Uiso 1 1 calc R . .
H18C H -0.1891 0.9613 0.0006 0.142 Uiso 1 1 calc R . .
C19 C 0.0191(3) 1.1151(3) 0.0683(4) 0.110(2) Uani 1 1 d . . .
H19A H -0.0178 1.1269 0.0507 0.154 Uiso 1 1 calc R . .
H19B H 0.0268 1.1248 0.0337 0.154 Uiso 1 1 calc R . .
H19C H 0.0421 1.1450 0.1081 0.154 Uiso 1 1 calc R . .
C20 C 0.09685(16) 0.8627(3) 0.2846(2) 0.0540(11) Uani 1 1 d . . .
C21 C 0.12306(18) 0.9267(3) 0.2801(2) 0.0627(12) Uani 1 1 d . . .
C22 C 0.1753(2) 0.9210(3) 0.2959(3) 0.0822(16) Uani 1 1 d . . .
H22 H 0.1918 0.9631 0.2922 0.107 Uiso 1 1 calc R . .
C23 C 0.2035(2) 0.8565(4) 0.3165(3) 0.094(2) Uani 1 1 d . . .
H23 H 0.2382 0.8544 0.3254 0.123 Uiso 1 1 calc R . .
C24 C 0.1807(2) 0.7955(3) 0.3239(3) 0.0866(17) Uani 1 1 d . . .
H24 H 0.2008 0.7521 0.3407 0.113 Uiso 1 1 calc R . .
C25 C 0.12604(18) 0.7960(3) 0.3064(3) 0.0628(12) Uani 1 1 d . . .
C26 C 0.10355(19) 0.7311(3) 0.3143(2) 0.0636(12) Uani 1 1 d . . .
H26 H 0.1271 0.6922 0.3378 0.083 Uiso 1 1 calc R . .
C27 C 0.0388(2) 0.6511(3) 0.3107(3) 0.0704(14) Uani 1 1 d . . .
H27A H 0.0231 0.6626 0.3371 0.092 Uiso 1 1 calc R . .
H27B H 0.0710 0.6220 0.3396 0.092 Uiso 1 1 calc R . .
C28 C 0.0000 0.6066(4) 0.2500 0.082(2) Uani 1 2 d S . .
H28A H -0.0199 0.5748 0.2624 0.107 Uiso 0.50 1 calc PR . .
H28B H 0.0199 0.5748 0.2376 0.107 Uiso 0.50 1 calc PR . .
C29 C 0.1188(2) 1.0563(3) 0.2610(3) 0.0841(16) Uani 1 1 d . . .
H29A H 0.0934 1.0964 0.2445 0.118 Uiso 1 1 calc R . .
H29B H 0.1322 1.0504 0.2318 0.118 Uiso 1 1 calc R . .
H29C H 0.1482 1.0670 0.3069 0.118 Uiso 1 1 calc R . .
C30 C -0.06963(17) 0.3819(2) 0.3250(2) 0.0538(10) Uani 1 1 d . . .
C31 C -0.0458(2) 0.3186(3) 0.3639(3) 0.0737(14) Uani 1 1 d . . .
H31 H -0.0671 0.2836 0.3676 0.096 Uiso 1 1 calc R . .
C32 C 0.0093(2) 0.3062(3) 0.3975(3) 0.093(2) Uani 1 1 d . . .
H32 H 0.0243 0.2639 0.4241 0.121 Uiso 1 1 calc R . .
C33 C 0.0420(2) 0.3559(3) 0.3918(3) 0.0834(17) Uani 1 1 d . . .
H33 H 0.0786 0.3465 0.4131 0.108 Uiso 1 1 calc R . .
C34 C 0.0207(2) 0.4177(4) 0.3555(3) 0.0843(17) Uani 1 1 d . . .
H34 H 0.0427 0.4524 0.3527 0.110 Uiso 1 1 calc R . .
C35 C -0.0344(2) 0.4303(3) 0.3217(3) 0.0741(14) Uani 1 1 d . . .
H35 H -0.0485 0.4733 0.2957 0.096 Uiso 1 1 calc R . .
C36 C -0.16932(16) 0.3275(2) 0.2709(2) 0.0526(10) Uani 1 1 d . . .
C37 C -0.1954(2) 0.2929(3) 0.2084(3) 0.0825(16) Uani 1 1 d . . .
H37 H -0.1949 0.3150 0.1725 0.107 Uiso 1 1 calc R . .
C38 C -0.2233(3) 0.2240(4) 0.1958(4) 0.104(2) Uani 1 1 d . . .
H38 H -0.2416 0.2037 0.1519 0.135 Uiso 1 1 calc R . .
C39 C -0.2233(3) 0.1885(3) 0.2465(5) 0.101(2) Uani 1 1 d . . .
H39 H -0.2406 0.1431 0.2384 0.131 Uiso 1 1 calc R . .
C40 C -0.1975(3) 0.2197(3) 0.3105(4) 0.0898(19) Uani 1 1 d . . .
H40 H -0.1970 0.1956 0.3462 0.117 Uiso 1 1 calc R . .
C41 C -0.1716(2) 0.2884(3) 0.3219(3) 0.0710(14) Uani 1 1 d . . .
H41 H -0.1551 0.3092 0.3655 0.092 Uiso 1 1 calc R . .
C42 C -0.13789(17) 0.4487(2) 0.3491(2) 0.0505(10) Uani 1 1 d . . .
C43 C -0.1882(2) 0.4713(3) 0.3365(3) 0.0652(12) Uani 1 1 d . . .
H43 H -0.2192 0.4584 0.2949 0.085 Uiso 1 1 calc R . .
C44 C -0.1933(2) 0.5113(3) 0.3826(3) 0.0782(15) Uani 1 1 d . . .
H44 H -0.2272 0.5259 0.3718 0.102 Uiso 1 1 calc R . .
C45 C -0.1476(3) 0.5301(3) 0.4460(3) 0.0752(15) Uani 1 1 d . . .
H45 H -0.1507 0.5571 0.4779 0.098 Uiso 1 1 calc R . .
C46 C -0.0979(2) 0.5082(3) 0.4606(3) 0.0684(13) Uani 1 1 d . . .
H46 H -0.0671 0.5201 0.5027 0.089 Uiso 1 1 calc R . .
C47 C -0.09367(19) 0.4684(2) 0.4128(2) 0.0552(11) Uani 1 1 d . . .
H47 H -0.0596 0.4543 0.4239 0.072 Uiso 1 1 calc R . .
C48 C -0.15405(17) 0.4547(2) 0.2222(2) 0.0546(10) Uani 1 1 d . . .
C49 C -0.1414(2) 0.4355(3) 0.1741(3) 0.0800(16) Uani 1 1 d . . .
H49 H -0.1218 0.3923 0.1812 0.104 Uiso 1 1 calc R . .
C50 C -0.1567(2) 0.4782(4) 0.1157(3) 0.095(2) Uani 1 1 d . . .
H50 H -0.1468 0.4633 0.0856 0.123 Uiso 1 1 calc R . .
C51 C -0.1858(2) 0.5412(4) 0.1028(3) 0.0878(18) Uani 1 1 d . . .
H51 H -0.1963 0.5690 0.0636 0.114 Uiso 1 1 calc R . .
C52 C -0.1996(2) 0.5635(3) 0.1480(3) 0.0774(15) Uani 1 1 d . . .
H52 H -0.2194 0.6066 0.1399 0.101 Uiso 1 1 calc R . .
C53 C -0.18334(18) 0.5203(3) 0.2066(2) 0.0605(12) Uani 1 1 d . . .
H53 H -0.1927 0.5365 0.2369 0.079 Uiso 1 1 calc R . .
C54 C -0.0630(4) 1.1656(4) 0.1742(5) 0.136(3) Uani 1 1 d . . .
C55 C -0.0779(5) 1.2316(4) 0.1956(6) 0.173(4) Uani 1 1 d . . .
H55A H -0.1164 1.2346 0.1716 0.243 Uiso 1 1 calc R . .
H55B H -0.0645 1.2746 0.1852 0.243 Uiso 1 1 calc R . .
H55C H -0.0628 1.2295 0.2441 0.243 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'
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'
B B 0.0013 0.0007 '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'
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
O2 Ni1 N1 167.89(16) . . ?
O2 Ni1 O1 80.78(13) . . ?
N1 Ni1 O1 92.67(16) . . ?
O2 Ni1 N2 91.90(17) . . ?
N1 Ni1 N2 95.79(19) . . ?
O1 Ni1 N2 169.62(16) . . ?
O2 Ni1 K1 42.68(9) . . ?
N1 Ni1 K1 135.25(13) . . ?
O1 Ni1 K1 45.15(9) . . ?
N2 Ni1 K1 124.93(14) . . ?
O5 Ni2 O5 82.70(17) . 2 ?
O5 Ni2 N3 166.24(14) . 2 ?
O5 Ni2 N3 94.47(14) 2 2 ?
O5 Ni2 N3 94.47(14) . . ?
O5 Ni2 N3 166.24(14) 2 . ?
N3 Ni2 N3 91.3(2) 2 . ?
O5 Ni2 K1 52.00(9) . 2 ?
O5 Ni2 K1 50.69(9) 2 2 ?
N3 Ni2 K1 134.57(11) 2 2 ?
N3 Ni2 K1 117.47(11) . 2 ?
O5 Ni2 K1 50.69(9) . . ?
O5 Ni2 K1 52.00(9) 2 . ?
N3 Ni2 K1 117.47(11) 2 . ?
N3 Ni2 K1 134.57(11) . . ?
K1 Ni2 K1 67.38(4) 2 . ?
O2 K1 O1 52.87(9) . . ?
O2 K1 O3 104.96(10) . . ?
O1 K1 O3 57.03(9) . . ?
O2 K1 O5 81.49(9) . . ?
O1 K1 O5 84.97(9) . . ?
O3 K1 O5 116.02(10) . . ?
O2 K1 O6 74.12(10) . . ?
O1 K1 O6 117.61(9) . . ?
O3 K1 O6 170.05(10) . . ?
O5 K1 O6 54.06(9) . . ?
O2 K1 O5 117.17(9) . 2 ?
O1 K1 O5 81.65(9) . 2 ?
O3 K1 O5 72.97(10) . 2 ?
O5 K1 O5 50.25(10) . 2 ?
O6 K1 O5 98.44(9) . 2 ?
O2 K1 O4 55.32(10) . . ?
O1 K1 O4 95.86(10) . . ?
O3 K1 O4 113.23(11) . . ?
O5 K1 O4 120.74(10) . . ?
O6 K1 O4 74.69(11) . . ?
O5 K1 O4 170.70(10) 2 . ?
O2 K1 N4 135.62(15) . . ?
O1 K1 N4 147.1(2) . . ?
O3 K1 N4 94.2(2) . . ?
O5 K1 N4 125.16(18) . . ?
O6 K1 N4 93.1(2) . . ?
O5 K1 N4 106.56(15) 2 . ?
O4 K1 N4 80.40(15) . . ?
O2 K1 Ni2 87.74(7) . . ?
O1 K1 Ni2 65.47(7) . . ?
O3 K1 Ni2 85.97(8) . . ?
O5 K1 Ni2 30.06(5) . . ?
O6 K1 Ni2 84.09(7) . . ?
O5 K1 Ni2 30.19(5) 2 . ?
O4 K1 Ni2 140.99(8) . . ?
N4 K1 Ni2 133.95(14) . . ?
O2 K1 Ni1 28.07(7) . . ?
O1 K1 Ni1 28.84(6) . . ?
O3 K1 Ni1 85.76(7) . . ?
O5 K1 Ni1 71.49(6) . . ?
O6 K1 Ni1 89.63(7) . . ?
O5 K1 Ni1 92.28(6) 2 . ?
O4 K1 Ni1 81.55(7) . . ?
N4 K1 Ni1 160.32(14) . . ?
Ni2 K1 Ni1 65.71(2) . . ?
O2 K1 K1 124.80(8) . 2 ?
O1 K1 K1 121.57(7) . 2 ?
O3 K1 K1 111.61(8) . 2 ?
O5 K1 K1 45.80(6) . 2 ?
O6 K1 K1 62.87(7) . 2 ?
O5 K1 K1 44.96(6) 2 2 ?
O4 K1 K1 132.51(8) . 2 ?
N4 K1 K1 81.57(16) . 2 ?
Ni2 K1 K1 56.311(18) . 2 ?
Ni1 K1 K1 116.77(2) . 2 ?
C1 O1 Ni1 129.8(3) . . ?
C1 O1 K1 123.1(3) . . ?
Ni1 O1 K1 106.01(12) . . ?
C17 O2 Ni1 126.9(3) . . ?
C17 O2 K1 123.4(3) . . ?
Ni1 O2 K1 109.26(13) . . ?
C2 O3 C18 117.6(4) . . ?
C2 O3 K1 122.4(3) . . ?
C18 O3 K1 118.7(3) . . ?
C16 O4 C19 116.1(5) . . ?
C16 O4 K1 115.8(3) . . ?
C19 O4 K1 123.8(4) . . ?
C20 O5 Ni2 125.5(3) . . ?
C20 O5 K1 112.4(3) . . ?
Ni2 O5 K1 99.25(11) . . ?
C20 O5 K1 124.6(3) . 2 ?
Ni2 O5 K1 97.82(11) . 2 ?
K1 O5 K1 89.24(8) . 2 ?
C21 O6 C29 116.6(4) . . ?
C21 O6 K1 111.3(3) . . ?
C29 O6 K1 120.4(3) . . ?
C7 N1 C8 113.5(4) . . ?
C7 N1 Ni1 125.2(3) . . ?
C8 N1 Ni1 121.2(4) . . ?
C11 N2 C10 114.2(5) . . ?
C11 N2 Ni1 123.0(4) . . ?
C10 N2 Ni1 122.6(4) . . ?
C26 N3 C27 118.5(4) . . ?
C26 N3 Ni2 124.4(3) . . ?
C27 N3 Ni2 116.4(3) . . ?
C54 N4 K1 160.7(7) . . ?
C36 B1 C42 109.0(4) . . ?
C36 B1 C48 111.2(4) . . ?
C42 B1 C48 110.9(3) . . ?
C36 B1 C30 109.9(3) . . ?
C42 B1 C30 107.2(4) . . ?
C48 B1 C30 108.6(3) . . ?
O1 C1 C6 123.5(4) . . ?
O1 C1 C2 118.9(4) . . ?
C6 C1 C2 117.6(4) . . ?
O3 C2 C3 124.5(5) . . ?
O3 C2 C1 114.7(4) . . ?
C3 C2 C1 120.7(5) . . ?
C2 C3 C4 120.7(5) . . ?
C5 C4 C3 120.3(5) . . ?
C4 C5 C6 119.8(5) . . ?
C1 C6 C5 120.7(5) . . ?
C1 C6 C7 119.4(4) . . ?
C5 C6 C7 119.8(5) . . ?
N1 C7 C6 129.0(4) . . ?
N1 C8 C9 109.0(4) . . ?
C10 C9 C8 113.5(6) . . ?
C9 C10 N2 116.7(5) . . ?
N2 C11 C12 129.6(5) . . ?
C11 C12 C17 119.5(5) . . ?
C11 C12 C13 122.3(6) . . ?
C17 C12 C13 118.1(6) . . ?
C14 C13 C12 121.1(7) . . ?
C13 C14 C15 121.6(6) . . ?
C16 C15 C14 119.6(6) . . ?
O4 C16 C15 125.4(5) . . ?
O4 C16 C17 113.6(4) . . ?
C15 C16 C17 121.0(6) . . ?
O2 C17 C12 122.4(5) . . ?
O2 C17 C16 119.0(5) . . ?
C12 C17 C16 118.5(5) . . ?
O5 C20 C25 123.7(4) . . ?
O5 C20 C21 118.4(4) . . ?
C25 C20 C21 117.9(4) . . ?
O6 C21 C22 125.9(5) . . ?
O6 C21 C20 114.5(4) . . ?
C22 C21 C20 119.6(5) . . ?
C23 C22 C21 122.7(5) . . ?
C24 C23 C22 119.3(5) . . ?
C23 C24 C25 121.4(5) . . ?
C26 C25 C20 121.2(4) . . ?
C26 C25 C24 119.8(4) . . ?
C20 C25 C24 119.0(4) . . ?
N3 C26 C25 126.6(4) . . ?
N3 C27 C28 112.8(4) . . ?
C27 C28 C27 114.1(6) . 2 ?
C31 C30 C35 114.8(4) . . ?
C31 C30 B1 123.3(4) . . ?
C35 C30 B1 121.6(4) . . ?
C30 C31 C32 121.7(5) . . ?
C33 C32 C31 120.8(5) . . ?
C34 C33 C32 119.4(5) . . ?
C33 C34 C35 120.0(5) . . ?
C34 C35 C30 123.2(5) . . ?
C37 C36 C41 113.8(5) . . ?
C37 C36 B1 125.9(5) . . ?
C41 C36 B1 120.1(4) . . ?
C36 C37 C38 123.0(6) . . ?
C39 C38 C37 120.7(6) . . ?
C38 C39 C40 119.3(6) . . ?
C39 C40 C41 119.7(6) . . ?
C40 C41 C36 123.5(6) . . ?
C47 C42 C43 115.1(4) . . ?
C47 C42 B1 123.9(4) . . ?
C43 C42 B1 121.0(4) . . ?
C44 C43 C42 122.9(5) . . ?
C43 C44 C45 119.8(5) . . ?
C46 C45 C44 119.0(5) . . ?
C45 C46 C47 120.1(5) . . ?
C46 C47 C42 123.0(5) . . ?
C53 C48 C49 113.7(4) . . ?
C53 C48 B1 125.6(4) . . ?
C49 C48 B1 120.7(4) . . ?
C48 C49 C50 123.2(5) . . ?
C51 C50 C49 120.5(5) . . ?
C50 C51 C52 119.5(5) . . ?
C51 C52 C53 119.1(5) . . ?
C48 C53 C52 124.1(5) . . ?
N4 C54 C55 178.2(14) . . ?
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 O2 1.849(3) . ?
Ni1 N1 1.860(4) . ?
Ni1 O1 1.862(3) . ?
Ni1 N2 1.904(4) . ?
Ni1 K1 3.7093(11) . ?
Ni2 O5 1.851(3) . ?
Ni2 O5 1.851(3) 2 ?
Ni2 N3 1.872(4) 2 ?
Ni2 N3 1.872(4) . ?
Ni2 K1 3.6470(12) 2 ?
Ni2 K1 3.6469(12) . ?
K1 O2 2.663(3) . ?
K1 O1 2.736(3) . ?
K1 O3 2.746(3) . ?
K1 O5 2.859(3) . ?
K1 O6 2.894(3) . ?
K1 O5 2.901(3) 2 ?
K1 O4 2.901(4) . ?
K1 N4 2.981(7) . ?
K1 K1 4.046(2) 2 ?
O1 C1 1.298(5) . ?
O2 C17 1.305(5) . ?
O3 C2 1.362(6) . ?
O3 C18 1.418(6) . ?
O4 C16 1.358(6) . ?
O4 C19 1.428(6) . ?
O5 C20 1.308(5) . ?
O5 K1 2.901(3) 2 ?
O6 C21 1.363(6) . ?
O6 C29 1.423(5) . ?
N1 C7 1.269(6) . ?
N1 C8 1.491(6) . ?
N2 C11 1.268(7) . ?
N2 C10 1.510(7) . ?
N3 C26 1.287(6) . ?
N3 C27 1.461(6) . ?
N4 C54 1.116(8) . ?
B1 C36 1.627(6) . ?
B1 C42 1.648(6) . ?
B1 C48 1.648(7) . ?
B1 C30 1.653(6) . ?
C1 C6 1.387(6) . ?
C1 C2 1.419(6) . ?
C2 C3 1.369(7) . ?
C3 C4 1.388(8) . ?
C4 C5 1.356(9) . ?
C5 C6 1.420(7) . ?
C6 C7 1.425(7) . ?
C8 C9 1.548(8) . ?
C9 C10 1.403(9) . ?
C11 C12 1.397(8) . ?
C12 C17 1.407(7) . ?
C12 C13 1.436(9) . ?
C13 C14 1.327(10) . ?
C14 C15 1.384(10) . ?
C15 C16 1.375(7) . ?
C16 C17 1.413(7) . ?
C20 C25 1.406(6) . ?
C20 C21 1.426(6) . ?
C21 C22 1.385(7) . ?
C22 C23 1.360(8) . ?
C23 C24 1.350(8) . ?
C24 C25 1.438(7) . ?
C25 C26 1.406(7) . ?
C27 C28 1.480(6) . ?
C28 C27 1.480(6) 2 ?
C30 C31 1.386(6) . ?
C30 C35 1.393(6) . ?
C31 C32 1.391(7) . ?
C32 C33 1.374(8) . ?
C33 C34 1.331(8) . ?
C34 C35 1.392(7) . ?
C36 C37 1.367(7) . ?
C36 C41 1.411(7) . ?
C37 C38 1.431(8) . ?
C38 C39 1.340(10) . ?
C39 C40 1.367(9) . ?
C40 C41 1.403(7) . ?
C42 C47 1.387(6) . ?
C42 C43 1.412(6) . ?
C43 C44 1.365(6) . ?
C44 C45 1.396(8) . ?
C45 C46 1.374(7) . ?
C46 C47 1.381(6) . ?
C48 C53 1.394(6) . ?
C48 C49 1.399(6) . ?
C49 C50 1.402(8) . ?
C50 C51 1.358(8) . ?
C51 C52 1.376(8) . ?
C52 C53 1.406(7) . ?
C54 C55 1.449(10) . ?
