#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:37:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179415 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/12/4331286.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_4331286
loop_
_publ_author_name
'Qingsong Dong'
'Yanxia Zhao'
'Yuanting Su'
'Ji-Hu Su'
'Biao Wu'
'Xiao-Juan Yang'
_publ_contact_author_address
; Lanzhou Institute of Chemical Physics, 
Chinese Academy of Sciences, Lanzhou 730000, P. R. China
;
_publ_contact_author_email       yangxj@lzb.ac.cn
_publ_contact_author_fax         +86-931-4968286
_publ_contact_author_name        'Xiao-Juan, Yang'
_publ_contact_author_phone       +86-931-4968286
_publ_section_title
;
 Synthesis and Reactivity of Nickel Hydride Complexes of an α-Diimine
 Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13162
_journal_page_last               13170
_journal_paper_doi               10.1021/ic301392p
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C64 H102 K2 N4 Ni2 O4'
_chemical_formula_weight         1187.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                119.3640(10)
_cell_angle_beta                 109.081(2)
_cell_angle_gamma                98.370(2)
_cell_formula_units_Z            1
_cell_length_a                   13.166(3)
_cell_length_b                   13.2295(16)
_cell_length_c                   13.2545(16)
_cell_measurement_temperature    293(2)
_cell_volume                     1765.5(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω 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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12801
_diffrn_reflns_theta_full        26.21
_diffrn_reflns_theta_max         26.21
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-purple
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         6892
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0725P)²+0.6960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1316
_reflns_number_gt                5847
_reflns_number_total             6892
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301392p_si_002_05.cif
_cod_data_source_block           LNiH2KDME
_cod_database_code               4331286
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.46692(2) -0.05500(2) 0.38459(3) 0.01747(11) Uani 1 1 d .
K1 K 0.65020(5) -0.00380(5) 0.30587(6) 0.03376(16) Uani 1 1 d .
N2 N 0.40950(18) -0.02715(17) 0.25027(19) 0.0201(4) Uani 1 1 d .
N1 N 0.46363(18) -0.20626(18) 0.24671(19) 0.0222(4) Uani 1 1 d .
C1 C 0.4223(2) -0.2210(2) 0.1271(2) 0.0220(5) Uani 1 1 d .
C2 C 0.3932(2) -0.1250(2) 0.1287(2) 0.0230(5) Uani 1 1 d .
C3 C 0.4170(3) -0.3332(2) 0.0081(2) 0.0290(6) Uani 1 1 d .
H3A H 0.3572 -0.4068 -0.0214 0.043 Uiso 1 1 calc R
H3B H 0.4901 -0.3433 0.0305 0.043 Uiso 1 1 calc R
H3C H 0.4002 -0.3206 -0.0601 0.043 Uiso 1 1 calc R
C4 C 0.3517(3) -0.1193(3) 0.0122(3) 0.0312(6) Uani 1 1 d .
H4A H 0.3568 -0.1876 -0.0582 0.047 Uiso 1 1 calc R
H4B H 0.3991 -0.0418 0.0349 0.047 Uiso 1 1 calc R
H4C H 0.2728 -0.1251 -0.0145 0.047 Uiso 1 1 calc R
C5 C 0.4652(2) -0.3149(2) 0.2444(2) 0.0226(5) Uani 1 1 d .
C6 C 0.5712(2) -0.3255(2) 0.3010(2) 0.0232(5) Uani 1 1 d .
C7 C 0.5697(3) -0.4359(2) 0.2908(3) 0.0313(6) Uani 1 1 d .
H7 H 0.6392 -0.4431 0.3277 0.038 Uiso 1 1 calc R
C8 C 0.4672(3) -0.5344(2) 0.2272(3) 0.0333(6) Uani 1 1 d .
H8 H 0.4679 -0.6082 0.2192 0.040 Uiso 1 1 calc R
C9 C 0.3641(3) -0.5233(2) 0.1756(3) 0.0330(6) Uani 1 1 d .
H9 H 0.2951 -0.5898 0.1336 0.040 Uiso 1 1 calc R
C10 C 0.3604(2) -0.4141(2) 0.1849(2) 0.0268(5) Uani 1 1 d .
C11 C 0.7272(3) -0.2361(3) 0.2654(3) 0.0447(7) Uani 1 1 d .
H11A H 0.7438 -0.3110 0.2313 0.067 Uiso 1 1 calc R
H11B H 0.7960 -0.1654 0.3071 0.067 Uiso 1 1 calc R
H11C H 0.6681 -0.2413 0.1954 0.067 Uiso 1 1 calc R
C12 C 0.6853(2) -0.2215(2) 0.3645(3) 0.0297(6) Uani 1 1 d .
H12 H 0.6710 -0.1434 0.3983 0.036 Uiso 1 1 calc R
C13 C 0.7801(3) -0.2064(3) 0.4799(3) 0.0450(7) Uani 1 1 d .
H13A H 0.7534 -0.1945 0.5429 0.068 Uiso 1 1 calc R
H13B H 0.8477 -0.1351 0.5195 0.068 Uiso 1 1 calc R
H13C H 0.7988 -0.2800 0.4502 0.068 Uiso 1 1 calc R
C14 C 0.2441(2) -0.4020(3) 0.1370(3) 0.0354(6) Uani 1 1 d .
H14 H 0.2575 -0.3242 0.1424 0.042 Uiso 1 1 calc R
C15 C 0.1914(3) -0.3922(3) 0.2269(3) 0.0475(8) Uani 1 1 d .
H15A H 0.1778 -0.4674 0.2234 0.071 Uiso 1 1 calc R
H15B H 0.1196 -0.3809 0.1990 0.071 Uiso 1 1 calc R
H15C H 0.2440 -0.3222 0.3148 0.071 Uiso 1 1 calc R
C16 C 0.1576(3) -0.5098(4) -0.0044(3) 0.0572(9) Uani 1 1 d .
H16A H 0.1924 -0.5193 -0.0603 0.086 Uiso 1 1 calc R
H16B H 0.0895 -0.4919 -0.0314 0.086 Uiso 1 1 calc R
H16C H 0.1367 -0.5857 -0.0101 0.086 Uiso 1 1 calc R
C17 C 0.3498(2) 0.0546(2) 0.2508(2) 0.0221(5) Uani 1 1 d .
C18 C 0.4132(2) 0.1839(2) 0.3177(2) 0.0243(5) Uani 1 1 d .
C19 C 0.3519(2) 0.2618(2) 0.3152(3) 0.0292(6) Uani 1 1 d .
H19 H 0.3926 0.3467 0.3600 0.035 Uiso 1 1 calc R
C20 C 0.2323(3) 0.2152(3) 0.2479(3) 0.0337(6) Uani 1 1 d .
H20 H 0.1933 0.2678 0.2451 0.040 Uiso 1 1 calc R
C21 C 0.1714(3) 0.0898(3) 0.1847(3) 0.0330(6) Uani 1 1 d .
H21 H 0.0910 0.0585 0.1394 0.040 Uiso 1 1 calc R
C22 C 0.2276(2) 0.0093(2) 0.1875(3) 0.0256(5) Uani 1 1 d .
C23 C 0.1562(2) -0.1245(2) 0.1311(3) 0.0306(6) Uani 1 1 d .
H23 H 0.2040 -0.1746 0.1123 0.037 Uiso 1 1 calc R
C24 C 0.1288(3) -0.1261(3) 0.2333(3) 0.0462(8) Uani 1 1 d U
H24A H 0.1996 -0.0957 0.3091 0.069 Uiso 1 1 calc R
H24B H 0.0838 -0.2101 0.1982 0.069 Uiso 1 1 calc R
H24C H 0.0856 -0.0737 0.2573 0.069 Uiso 1 1 calc R
C25 C 0.0442(3) -0.1859(3) 0.0043(3) 0.0474(8) Uani 1 1 d .
H25A H -0.0077 -0.1438 0.0220 0.071 Uiso 1 1 calc R
H25B H 0.0085 -0.2721 -0.0305 0.071 Uiso 1 1 calc R
H25C H 0.0619 -0.1802 -0.0579 0.071 Uiso 1 1 calc R
C26 C 0.5447(2) 0.2355(2) 0.3839(3) 0.0274(5) Uani 1 1 d .
H26 H 0.5711 0.1915 0.4226 0.033 Uiso 1 1 calc R
C27 C 0.5985(3) 0.3751(3) 0.4926(3) 0.0380(6) Uani 1 1 d .
H27A H 0.5794 0.4209 0.4560 0.057 Uiso 1 1 calc R
H27B H 0.6811 0.4003 0.5362 0.057 Uiso 1 1 calc R
H27C H 0.5690 0.3917 0.5542 0.057 Uiso 1 1 calc R
C28 C 0.5891(3) 0.2099(3) 0.2830(3) 0.0326(6) Uani 1 1 d .
H28A H 0.5543 0.1224 0.2138 0.049 Uiso 1 1 calc R
H28B H 0.6717 0.2346 0.3245 0.049 Uiso 1 1 calc R
H28C H 0.5689 0.2568 0.2480 0.049 Uiso 1 1 calc R
C29 C 0.9298(4) 0.2288(4) 0.5448(4) 0.0675(11) Uani 1 1 d .
H29A H 1.0110 0.2693 0.5773 0.101 Uiso 1 1 calc R
H29B H 0.9189 0.2037 0.5984 0.101 Uiso 1 1 calc R
H29C H 0.8915 0.2858 0.5469 0.101 Uiso 1 1 calc R
C30 C 0.9062(3) 0.1510(3) 0.3328(3) 0.0430(7) Uani 1 1 d U
H30A H 0.9889 0.1917 0.3691 0.052 Uiso 1 1 calc R
H30B H 0.8692 0.2072 0.3261 0.052 Uiso 1 1 calc R
C31 C 0.8605(3) 0.0320(3) 0.2011(3) 0.0442(7) Uani 1 1 d .
H31A H 0.8804 0.0485 0.1449 0.053 Uiso 1 1 calc R
H31B H 0.8949 -0.0256 0.2087 0.053 Uiso 1 1 calc R
C32 C 0.6888(4) -0.1354(3) 0.0207(3) 0.0628(11) Uani 1 1 d .
H32A H 0.7077 -0.1214 -0.0366 0.094 Uiso 1 1 calc R
H32B H 0.6063 -0.1663 -0.0130 0.094 Uiso 1 1 calc R
H32C H 0.7182 -0.1956 0.0267 0.094 Uiso 1 1 calc R
O1 O 0.73968(18) -0.02100(18) 0.14699(19) 0.0376(5) Uani 1 1 d .
O2 O 0.88248(19) 0.1222(2) 0.4146(2) 0.0453(5) Uani 1 1 d .
H1 H 0.480(2) 0.077(2) 0.500(3) 0.022(7) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
H1 Ni1 N1 96.5(9) 2_656 .
H1 Ni1 N2 178.1(9) 2_656 .
N1 Ni1 N2 83.21(8) . .
H1 Ni1 Ni1 41.5(9) 2_656 2_656
N1 Ni1 Ni1 137.74(6) . 2_656
N2 Ni1 Ni1 138.65(6) . 2_656
H1 Ni1 K1 109.7(9) 2_656 .
N1 Ni1 K1 68.22(6) . .
N2 Ni1 K1 68.44(6) . .
Ni1 Ni1 K1 115.07(2) 2_656 .
H1 Ni1 H1 84.4(13) 2_656 .
N1 Ni1 H1 175.0(9) . .
N2 Ni1 H1 95.7(9) . .
Ni1 Ni1 H1 43.0(9) 2_656 .
K1 Ni1 H1 106.9(9) . .
O1 K1 O2 61.88(6) . .
O1 K1 N1 125.15(6) . .
O2 K1 N1 148.59(6) . .
O1 K1 N2 124.70(6) . .
O2 K1 N2 155.35(6) . .
N1 K1 N2 51.60(5) . .
O1 K1 C1 103.58(7) . .
O2 K1 C1 157.92(7) . .
N1 K1 C1 27.17(6) . .
N2 K1 C1 46.31(6) . .
O1 K1 C2 103.37(7) . .
O2 K1 C2 162.91(7) . .
N1 K1 C2 46.26(6) . .
N2 K1 C2 27.22(6) . .
C1 K1 C2 26.35(6) . .
O1 K1 Ni1 157.74(5) . .
O2 K1 Ni1 140.33(5) . .
N1 K1 Ni1 37.45(4) . .
N2 K1 Ni1 37.60(4) . .
C1 K1 Ni1 54.96(5) . .
C2 K1 Ni1 55.02(5) . .
C2 N2 C17 117.13(19) . .
C2 N2 Ni1 113.10(14) . .
C17 N2 Ni1 126.34(15) . .
C2 N2 K1 79.20(13) . .
C17 N2 K1 132.38(15) . .
Ni1 N2 K1 73.96(6) . .
C1 N1 C5 117.21(19) . .
C1 N1 Ni1 113.62(15) . .
C5 N1 Ni1 126.38(15) . .
C1 N1 K1 79.43(13) . .
C5 N1 K1 130.33(15) . .
Ni1 N1 K1 74.33(6) . .
C2 C1 N1 115.1(2) . .
C2 C1 C3 124.0(2) . .
N1 C1 C3 120.9(2) . .
C2 C1 K1 77.04(14) . .
N1 C1 K1 73.40(13) . .
C3 C1 K1 115.87(16) . .
C1 C2 N2 115.0(2) . .
C1 C2 C4 123.8(2) . .
N2 C2 C4 121.1(2) . .
C1 C2 K1 76.61(15) . .
N2 C2 K1 73.58(13) . .
C4 C2 K1 116.33(16) . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C10 C5 C6 118.9(2) . .
C10 C5 N1 120.2(2) . .
C6 C5 N1 120.9(2) . .
C7 C6 C5 119.3(2) . .
C7 C6 C12 120.2(2) . .
C5 C6 C12 120.4(2) . .
C8 C7 C6 121.3(2) . .
C8 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
C9 C8 C7 119.7(2) . .
C9 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
C8 C9 C10 121.4(3) . .
C8 C9 H9 119.3 . .
C10 C9 H9 119.3 . .
C9 C10 C5 119.3(2) . .
C9 C10 C14 119.4(2) . .
C5 C10 C14 121.3(2) . .
C12 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C12 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C6 C12 C13 113.9(2) . .
C6 C12 C11 111.5(2) . .
C13 C12 C11 110.4(2) . .
C6 C12 H12 106.9 . .
C13 C12 H12 106.9 . .
C11 C12 H12 106.9 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C10 C14 C15 109.3(2) . .
C10 C14 C16 113.8(3) . .
C15 C14 C16 109.4(3) . .
C10 C14 H14 108.0 . .
C15 C14 H14 108.0 . .
C16 C14 H14 108.0 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C22 C17 C18 119.1(2) . .
C22 C17 N2 120.8(2) . .
C18 C17 N2 120.1(2) . .
C19 C18 C17 118.7(2) . .
C19 C18 C26 120.6(2) . .
C17 C18 C26 120.6(2) . .
C20 C19 C18 121.6(2) . .
C20 C19 H19 119.2 . .
C18 C19 H19 119.2 . .
C21 C20 C19 119.4(2) . .
C21 C20 H20 120.3 . .
C19 C20 H20 120.3 . .
C20 C21 C22 121.4(3) . .
C20 C21 H21 119.3 . .
C22 C21 H21 119.3 . .
C21 C22 C17 119.7(2) . .
C21 C22 C23 119.3(2) . .
C17 C22 C23 120.8(2) . .
C24 C23 C22 109.2(2) . .
C24 C23 C25 110.0(2) . .
C22 C23 C25 114.1(2) . .
C24 C23 H23 107.8 . .
C22 C23 H23 107.8 . .
C25 C23 H23 107.8 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C18 C26 C27 113.4(2) . .
C18 C26 C28 110.5(2) . .
C27 C26 C28 109.3(2) . .
C18 C26 H26 107.8 . .
C27 C26 H26 107.8 . .
C28 C26 H26 107.8 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O2 C29 H29A 109.5 . .
O2 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
O2 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O2 C30 C31 108.3(2) . .
O2 C30 H30A 110.0 . .
C31 C30 H30A 110.0 . .
O2 C30 H30B 110.0 . .
C31 C30 H30B 110.0 . .
H30A C30 H30B 108.4 . .
O1 C31 C30 109.0(2) . .
O1 C31 H31A 109.9 . .
C30 C31 H31A 109.9 . .
O1 C31 H31B 109.9 . .
C30 C31 H31B 109.9 . .
H31A C31 H31B 108.3 . .
O1 C32 H32A 109.5 . .
O1 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
O1 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 O1 C32 112.7(3) . .
C31 O1 K1 118.04(17) . .
C32 O1 K1 117.5(2) . .
C30 O2 C29 112.4(3) . .
C30 O2 K1 110.14(17) . .
C29 O2 K1 113.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 H1 1.64(3) 2_656
Ni1 N1 1.9190(19) .
Ni1 N2 1.9291(19) .
Ni1 Ni1 2.3997(6) 2_656
Ni1 K1 3.0387(8) .
Ni1 H1 1.60(3) .
K1 O1 2.665(2) .
K1 O2 2.736(2) .
K1 N1 2.931(2) .
K1 N2 2.940(2) .
K1 C1 3.006(2) .
K1 C2 3.011(3) .
N2 C2 1.402(3) .
N2 C17 1.425(3) .
N1 C1 1.396(3) .
N1 C5 1.426(3) .
C1 C2 1.371(3) .
C1 C3 1.515(3) .
C2 C4 1.504(3) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 C10 1.412(4) .
C5 C6 1.416(3) .
C6 C7 1.396(3) .
C6 C12 1.514(4) .
C7 C8 1.377(4) .
C7 H7 0.9300 .
C8 C9 1.372(4) .
C8 H8 0.9300 .
C9 C10 1.397(3) .
C9 H9 0.9300 .
C10 C14 1.521(4) .
C11 C12 1.524(4) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C13 1.522(4) .
C12 H12 0.9800 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C15 1.527(4) .
C14 C16 1.534(5) .
C14 H14 0.9800 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C22 1.412(4) .
C17 C18 1.422(3) .
C18 C19 1.404(3) .
C18 C26 1.520(4) .
C19 C20 1.383(4) .
C19 H19 0.9300 .
C20 C21 1.381(4) .
C20 H20 0.9300 .
C21 C22 1.391(3) .
C21 H21 0.9300 .
C22 C23 1.528(3) .
C23 C24 1.521(4) .
C23 C25 1.533(4) .
C23 H23 0.9800 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C27 1.526(4) .
C26 C28 1.538(4) .
C26 H26 0.9800 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 O2 1.418(4) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 O2 1.417(4) .
C30 C31 1.494(5) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 O1 1.405(4) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 O1 1.424(4) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
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
H1 Ni1 K1 O1 135.6(10) 2_656
N1 Ni1 K1 O1 46.37(14) .
N2 Ni1 K1 O1 -44.84(14) .
Ni1 Ni1 K1 O1 -179.77(12) 2_656
H1 Ni1 K1 O2 -39.4(10) 2_656
N1 Ni1 K1 O2 -128.64(10) .
N2 Ni1 K1 O2 140.15(10) .
Ni1 Ni1 K1 O2 5.22(9) 2_656
H1 Ni1 K1 N1 89.2(10) 2_656
N2 Ni1 K1 N1 -91.21(9) .
Ni1 Ni1 K1 N1 133.86(7) 2_656
H1 Ni1 K1 N2 -179.6(10) 2_656
N1 Ni1 K1 N2 91.21(9) .
Ni1 Ni1 K1 N2 -134.93(6) 2_656
H1 Ni1 K1 C1 118.6(10) 2_656
N1 Ni1 K1 C1 29.38(9) .
N2 Ni1 K1 C1 -61.83(8) .
Ni1 Ni1 K1 C1 163.24(6) 2_656
H1 Ni1 K1 C2 150.9(10) 2_656
N1 Ni1 K1 C2 61.69(8) .
N2 Ni1 K1 C2 -29.52(8) .
Ni1 Ni1 K1 C2 -164.45(6) 2_656
H1 Ni1 N2 C2 82(27) 2_656
N1 Ni1 N2 C2 1.24(17) .
Ni1 Ni1 N2 C2 174.37(12) 2_656
K1 Ni1 N2 C2 70.46(16) .
H1 Ni1 N2 C17 -119(27) 2_656
N1 Ni1 N2 C17 159.5(2) .
Ni1 Ni1 N2 C17 -27.3(2) 2_656
K1 Ni1 N2 C17 -131.2(2) .
H1 Ni1 N2 K1 12(27) 2_656
N1 Ni1 N2 K1 -69.22(7) .
Ni1 Ni1 N2 K1 103.92(7) 2_656
O1 K1 N2 C2 42.98(14) .
O2 K1 N2 C2 140.70(16) .
N1 K1 N2 C2 -67.19(13) .
C1 K1 N2 C2 -31.55(12) .
Ni1 K1 N2 C2 -118.06(14) .
O1 K1 N2 C17 -74.0(2) .
O2 K1 N2 C17 23.7(3) .
N1 K1 N2 C17 175.8(2) .
C1 K1 N2 C17 -148.6(2) .
C2 K1 N2 C17 -117.0(2) .
Ni1 K1 N2 C17 124.9(2) .
O1 K1 N2 Ni1 161.04(6) .
O2 K1 N2 Ni1 -101.24(15) .
N1 K1 N2 Ni1 50.87(6) .
C1 K1 N2 Ni1 86.51(8) .
C2 K1 N2 Ni1 118.06(14) .
H1 Ni1 N1 C1 -179.3(9) 2_656
N2 Ni1 N1 C1 -1.24(17) .
Ni1 Ni1 N1 C1 -174.50(12) 2_656
K1 Ni1 N1 C1 -70.69(16) .
H1 Ni1 N1 C5 20.3(10) 2_656
N2 Ni1 N1 C5 -161.6(2) .
Ni1 Ni1 N1 C5 25.1(3) 2_656
K1 Ni1 N1 C5 128.9(2) .
H1 Ni1 N1 K1 -108.6(9) 2_656
N2 Ni1 N1 K1 69.45(7) .
Ni1 Ni1 N1 K1 -103.80(7) 2_656
O1 K1 N1 C1 -42.00(15) .
O2 K1 N1 C1 -134.69(15) .
N2 K1 N1 C1 67.29(13) .
C2 K1 N1 C1 31.59(12) .
Ni1 K1 N1 C1 118.41(14) .
O1 K1 N1 C5 74.8(2) .
O2 K1 N1 C5 -17.8(3) .
N2 K1 N1 C5 -175.9(2) .
C1 K1 N1 C5 116.8(2) .
C2 K1 N1 C5 148.4(2) .
Ni1 K1 N1 C5 -124.7(2) .
O1 K1 N1 Ni1 -160.40(7) .
O2 K1 N1 Ni1 106.90(12) .
N2 K1 N1 Ni1 -51.11(6) .
C1 K1 N1 Ni1 -118.41(14) .
C2 K1 N1 Ni1 -86.82(8) .
C5 N1 C1 C2 163.3(2) .
Ni1 N1 C1 C2 1.0(3) .
K1 N1 C1 C2 -66.6(2) .
C5 N1 C1 C3 -19.5(3) .
Ni1 N1 C1 C3 178.20(18) .
K1 N1 C1 C3 110.6(2) .
C5 N1 C1 K1 -130.12(19) .
Ni1 N1 C1 K1 67.58(11) .
O1 K1 C1 C2 -92.76(14) .
O2 K1 C1 C2 -138.76(18) .
N1 K1 C1 C2 121.5(2) .
N2 K1 C1 C2 32.64(12) .
Ni1 K1 C1 C2 80.70(13) .
O1 K1 C1 N1 145.75(12) .
O2 K1 C1 N1 99.7(2) .
N2 K1 C1 N1 -88.85(13) .
C2 K1 C1 N1 -121.5(2) .
Ni1 K1 C1 N1 -40.79(10) .
O1 K1 C1 C3 28.93(17) .
O2 K1 C1 C3 -17.1(3) .
N1 K1 C1 C3 -116.8(2) .
N2 K1 C1 C3 154.3(2) .
C2 K1 C1 C3 121.7(2) .
Ni1 K1 C1 C3 -157.61(18) .
N1 C1 C2 N2 0.0(3) .
C3 C1 C2 N2 -177.1(2) .
K1 C1 C2 N2 -64.44(19) .
N1 C1 C2 C4 177.4(2) .
C3 C1 C2 C4 0.3(4) .
K1 C1 C2 C4 112.9(2) .
N1 C1 C2 K1 64.45(19) .
C3 C1 C2 K1 -112.6(2) .
C17 N2 C2 C1 -161.5(2) .
Ni1 N2 C2 C1 -1.0(3) .
K1 N2 C2 C1 66.2(2) .
C17 N2 C2 C4 21.1(3) .
Ni1 N2 C2 C4 -178.46(19) .
K1 N2 C2 C4 -111.2(2) .
C17 N2 C2 K1 132.32(19) .
Ni1 N2 C2 K1 -67.23(11) .
O1 K1 C2 C1 93.67(14) .
O2 K1 C2 C1 122.5(2) .
N1 K1 C2 C1 -32.61(12) .
N2 K1 C2 C1 -121.5(2) .
Ni1 K1 C2 C1 -80.43(13) .
O1 K1 C2 N2 -144.83(12) .
O2 K1 C2 N2 -116.0(2) .
N1 K1 C2 N2 88.89(13) .
C1 K1 C2 N2 121.5(2) .
Ni1 K1 C2 N2 41.08(10) .
O1 K1 C2 C4 -27.72(18) .
O2 K1 C2 C4 1.1(3) .
N1 K1 C2 C4 -154.0(2) .
N2 K1 C2 C4 117.1(2) .
C1 K1 C2 C4 -121.4(2) .
Ni1 K1 C2 C4 158.19(18) .
C1 N1 C5 C10 -66.0(3) .
Ni1 N1 C5 C10 93.7(3) .
K1 N1 C5 C10 -165.58(16) .
C1 N1 C5 C6 113.8(3) .
Ni1 N1 C5 C6 -86.4(3) .
K1 N1 C5 C6 14.3(3) .
C10 C5 C6 C7 3.2(3) .
N1 C5 C6 C7 -176.6(2) .
C10 C5 C6 C12 179.5(2) .
N1 C5 C6 C12 -0.4(3) .
C5 C6 C7 C8 -0.2(4) .
C12 C6 C7 C8 -176.4(2) .
C6 C7 C8 C9 -1.8(4) .
C7 C8 C9 C10 0.7(4) .
C8 C9 C10 C5 2.4(4) .
C8 C9 C10 C14 -174.6(3) .
C6 C5 C10 C9 -4.3(4) .
N1 C5 C10 C9 175.6(2) .
C6 C5 C10 C14 172.6(2) .
N1 C5 C10 C14 -7.5(4) .
C7 C6 C12 C13 -36.4(3) .
C5 C6 C12 C13 147.4(2) .
C7 C6 C12 C11 89.3(3) .
C5 C6 C12 C11 -86.9(3) .
C9 C10 C14 C15 68.6(3) .
C5 C10 C14 C15 -108.3(3) .
C9 C10 C14 C16 -54.1(4) .
C5 C10 C14 C16 129.0(3) .
C2 N2 C17 C22 62.4(3) .
Ni1 N2 C17 C22 -95.1(3) .
K1 N2 C17 C22 162.96(16) .
C2 N2 C17 C18 -118.8(2) .
Ni1 N2 C17 C18 83.6(3) .
K1 N2 C17 C18 -18.3(3) .
C22 C17 C18 C19 -1.9(3) .
N2 C17 C18 C19 179.4(2) .
C22 C17 C18 C26 -178.4(2) .
N2 C17 C18 C26 2.9(3) .
C17 C18 C19 C20 -1.1(4) .
C26 C18 C19 C20 175.4(2) .
C18 C19 C20 C21 2.0(4) .
C19 C20 C21 C22 0.1(4) .
C20 C21 C22 C17 -3.0(4) .
C20 C21 C22 C23 172.3(2) .
C18 C17 C22 C21 3.9(4) .
N2 C17 C22 C21 -177.4(2) .
C18 C17 C22 C23 -171.3(2) .
N2 C17 C22 C23 7.4(3) .
C21 C22 C23 C24 -83.2(3) .
C17 C22 C23 C24 92.0(3) .
C21 C22 C23 C25 40.4(3) .
C17 C22 C23 C25 -144.4(3) .
C19 C18 C26 C27 26.6(3) .
C17 C18 C26 C27 -157.0(2) .
C19 C18 C26 C28 -96.5(3) .
C17 C18 C26 C28 79.9(3) .
O2 C30 C31 O1 63.5(3) .
C30 C31 O1 C32 180.0(3) .
C30 C31 O1 K1 -37.8(3) .
O2 K1 O1 C31 6.98(18) .
N1 K1 O1 C31 -136.85(18) .
N2 K1 O1 C31 159.03(18) .
C1 K1 O1 C31 -155.17(19) .
C2 K1 O1 C31 177.73(19) .
Ni1 K1 O1 C31 -169.42(16) .
O2 K1 O1 C32 147.4(3) .
N1 K1 O1 C32 3.5(3) .
N2 K1 O1 C32 -60.6(2) .
C1 K1 O1 C32 -14.8(2) .
C2 K1 O1 C32 -41.9(2) .
Ni1 K1 O1 C32 -29.0(3) .
C31 C30 O2 C29 176.0(3) .
C31 C30 O2 K1 -56.6(3) .
O1 K1 O2 C30 26.51(18) .
N1 K1 O2 C30 138.69(18) .
N2 K1 O2 C30 -86.0(2) .
C1 K1 O2 C30 79.0(3) .
C2 K1 O2 C30 -5.6(3) .
Ni1 K1 O2 C30 -155.63(16) .
O1 K1 O2 C29 153.4(3) .
N1 K1 O2 C29 -94.5(3) .
N2 K1 O2 C29 40.8(3) .
C1 K1 O2 C29 -154.2(3) .
C2 K1 O2 C29 121.2(3) .
Ni1 K1 O2 C29 -28.8(3) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 13 1 ' '
2 0.000 0.500 0.500 213 53 ' '
