#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:37:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179415 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/12/4331285.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_4331285
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 N4 Na2 Ni2 O4'
_chemical_formula_weight         1154.90
_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                118.989(2)
_cell_angle_beta                 106.892(2)
_cell_angle_gamma                100.185(2)
_cell_formula_units_Z            1
_cell_length_a                   12.818(4)
_cell_length_b                   13.299(2)
_cell_length_c                   13.326(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1759.0(7)
_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 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_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            12489
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dar-purple
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
;
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         6723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0783P)²+0.9826P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1458
_reflns_number_gt                5672
_reflns_number_total             6723
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301392p_si_002_04.cif
_cod_data_source_block           LNiH2NaDME
_cod_database_code               4331285
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 0.52758(3) 0.05202(3) 0.61311(3) 0.02752(13) Uani 1 1 d .
Na1 Na 0.36895(12) 0.01631(13) 0.71942(13) 0.0542(3) Uani 1 1 d .
O1 O 0.1690(3) -0.1115(3) 0.6002(3) 0.0756(8) Uani 1 1 d .
O2 O 0.2774(3) 0.0317(3) 0.8579(2) 0.0661(7) Uani 1 1 d .
N1 N 0.5847(2) 0.0256(2) 0.7468(2) 0.0331(5) Uani 1 1 d .
N2 N 0.5247(2) 0.1993(2) 0.7477(2) 0.0329(5) Uani 1 1 d .
C1 C 0.5994(2) 0.1229(3) 0.8659(2) 0.0329(6) Uani 1 1 d .
C2 C 0.5673(2) 0.2153(3) 0.8658(2) 0.0345(6) Uani 1 1 d .
C3 C 0.6374(3) 0.1164(3) 0.9800(3) 0.0469(7) Uani 1 1 d .
H3A H 0.6363 0.1870 1.0506 0.070 Uiso 1 1 calc R
H3B H 0.7157 0.1165 1.0024 0.070 Uiso 1 1 calc R
H3C H 0.5842 0.0415 0.9598 0.070 Uiso 1 1 calc R
C4 C 0.5681(3) 0.3246(3) 0.9806(3) 0.0473(7) Uani 1 1 d .
H4A H 0.5929 0.3171 1.0511 0.071 Uiso 1 1 calc R
H4B H 0.4903 0.3257 0.9608 0.071 Uiso 1 1 calc R
H4C H 0.6217 0.4002 1.0027 0.071 Uiso 1 1 calc R
C5 C 0.6474(2) -0.0531(3) 0.7470(2) 0.0335(6) Uani 1 1 d .
C6 C 0.5851(3) -0.1821(3) 0.6812(3) 0.0375(6) Uani 1 1 d .
C7 C 0.6477(3) -0.2576(3) 0.6827(3) 0.0475(8) Uani 1 1 d .
H7 H 0.6070 -0.3426 0.6380 0.057 Uiso 1 1 calc R
C8 C 0.7690(3) -0.2081(4) 0.7492(4) 0.0592(9) Uani 1 1 d .
H8 H 0.8094 -0.2593 0.7513 0.071 Uiso 1 1 calc R
C9 C 0.8295(3) -0.0835(4) 0.8121(4) 0.0547(8) Uani 1 1 d .
H9 H 0.9112 -0.0510 0.8566 0.066 Uiso 1 1 calc R
C10 C 0.7720(3) -0.0038(3) 0.8113(3) 0.0425(7) Uani 1 1 d .
C11 C 0.4510(3) -0.2381(3) 0.6152(3) 0.0442(7) Uani 1 1 d .
H11 H 0.4248 -0.1938 0.5781 0.053 Uiso 1 1 calc R
C12 C 0.3997(4) -0.3746(3) 0.5082(4) 0.0650(10) Uani 1 1 d .
H12A H 0.4339 -0.3876 0.4499 0.097 Uiso 1 1 calc R
H12B H 0.3159 -0.4013 0.4640 0.097 Uiso 1 1 calc R
H12C H 0.4168 -0.4216 0.5429 0.097 Uiso 1 1 calc R
C13 C 0.4026(3) -0.2164(3) 0.7131(4) 0.0553(8) Uani 1 1 d .
H13A H 0.4244 -0.2613 0.7490 0.083 Uiso 1 1 calc R
H13B H 0.3182 -0.2450 0.6721 0.083 Uiso 1 1 calc R
H13C H 0.4347 -0.1293 0.7797 0.083 Uiso 1 1 calc R
C14 C 0.8451(3) 0.1302(3) 0.8706(3) 0.0523(8) Uani 1 1 d .
H14 H 0.7939 0.1772 0.8849 0.063 Uiso 1 1 calc R
C15 C 0.8865(4) 0.1403(5) 0.7796(4) 0.0792(12) Uani 1 1 d .
H15A H 0.9395 0.0977 0.7662 0.119 Uiso 1 1 calc R
H15B H 0.9266 0.2262 0.8150 0.119 Uiso 1 1 calc R
H15C H 0.8199 0.1033 0.6997 0.119 Uiso 1 1 calc R
C16 C 0.9512(4) 0.1915(5) 0.9994(4) 0.0918(15) Uani 1 1 d .
H16A H 1.0068 0.1523 0.9871 0.138 Uiso 1 1 calc R
H16B H 0.9250 0.1824 1.0562 0.138 Uiso 1 1 calc R
H16C H 0.9883 0.2782 1.0357 0.138 Uiso 1 1 calc R
C17 C 0.5225(3) 0.3069(2) 0.7496(2) 0.0354(6) Uani 1 1 d .
C18 C 0.4144(3) 0.3140(3) 0.6963(3) 0.0452(7) Uani 1 1 d .
C19 C 0.4155(4) 0.4233(3) 0.7051(4) 0.0582(9) Uani 1 1 d .
H19 H 0.3443 0.4289 0.6703 0.070 Uiso 1 1 calc R
C20 C 0.5181(4) 0.5222(3) 0.7635(4) 0.0605(10) Uani 1 1 d .
H20 H 0.5165 0.5944 0.7693 0.073 Uiso 1 1 calc R
C21 C 0.6230(4) 0.5139(3) 0.8131(3) 0.0562(9) Uani 1 1 d .
H21 H 0.6928 0.5813 0.8526 0.067 Uiso 1 1 calc R
C22 C 0.6283(3) 0.4071(3) 0.8062(3) 0.0443(7) Uani 1 1 d .
C23 C 0.2988(3) 0.2090(4) 0.6345(4) 0.0598(9) Uani 1 1 d .
H23 H 0.3156 0.1342 0.6145 0.072 Uiso 1 1 calc R
C24 C 0.2106(5) 0.1808(5) 0.5111(4) 0.0952(16) Uani 1 1 d .
H24A H 0.1843 0.2483 0.5290 0.143 Uiso 1 1 calc R
H24B H 0.1443 0.1058 0.4709 0.143 Uiso 1 1 calc R
H24C H 0.2472 0.1705 0.4552 0.143 Uiso 1 1 calc R
C25 C 0.2457(5) 0.2349(7) 0.7272(6) 0.119(2) Uani 1 1 d .
H25A H 0.3010 0.2488 0.8034 0.178 Uiso 1 1 calc R
H25B H 0.1750 0.1649 0.6892 0.178 Uiso 1 1 calc R
H25C H 0.2273 0.3073 0.7480 0.178 Uiso 1 1 calc R
C26 C 0.7478(3) 0.3999(4) 0.8537(4) 0.0581(9) Uani 1 1 d .
H26 H 0.7350 0.3218 0.8473 0.070 Uiso 1 1 calc R
C27 C 0.8077(5) 0.3979(6) 0.7714(5) 0.0904(15) Uani 1 1 d .
H27A H 0.7606 0.3258 0.6856 0.136 Uiso 1 1 calc R
H27B H 0.8837 0.3950 0.8040 0.136 Uiso 1 1 calc R
H27C H 0.8171 0.4714 0.7720 0.136 Uiso 1 1 calc R
C28 C 0.8298(5) 0.5059(6) 0.9921(5) 0.113(2) Uani 1 1 d .
H28A H 0.8977 0.4886 1.0211 0.170 Uiso 1 1 calc R
H28B H 0.7891 0.5137 1.0440 0.170 Uiso 1 1 calc R
H28C H 0.8542 0.5820 0.9983 0.170 Uiso 1 1 calc R
C29 C 0.3154(6) 0.1367(5) 0.9832(4) 0.0954(16) Uani 1 1 d .
H29A H 0.2917 0.1999 0.9794 0.143 Uiso 1 1 calc R
H29B H 0.3996 0.1683 1.0280 0.143 Uiso 1 1 calc R
H29C H 0.2805 0.1133 1.0272 0.143 Uiso 1 1 calc R
C30 C 0.1558(4) -0.0278(5) 0.7954(5) 0.0897(15) Uani 1 1 d .
H30A H 0.1210 0.0301 0.7918 0.108 Uiso 1 1 calc R
H30B H 0.1294 -0.0528 0.8441 0.108 Uiso 1 1 calc R
C31 C 0.1147(4) -0.1358(5) 0.6678(5) 0.0889(14) Uani 1 1 d .
H31A H 0.1307 -0.2027 0.6718 0.107 Uiso 1 1 calc R
H31B H 0.0301 -0.1628 0.6226 0.107 Uiso 1 1 calc R
C32 C 0.1180(6) -0.1998(7) 0.4717(5) 0.132(3) Uani 1 1 d .
H32A H 0.1008 -0.2808 0.4557 0.199 Uiso 1 1 calc R
H32B H 0.1710 -0.1872 0.4370 0.199 Uiso 1 1 calc R
H32C H 0.0462 -0.1933 0.4321 0.199 Uiso 1 1 calc R
H1 H 0.481(3) 0.073(3) 0.504(3) 0.044(8) 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'
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'
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
H1 Ni1 N2 175.6(11) 2_656 .
H1 Ni1 N1 99.6(11) 2_656 .
N2 Ni1 N1 82.71(9) . .
H1 Ni1 Ni1 39.8(11) 2_656 2_656
N2 Ni1 Ni1 137.67(6) . 2_656
N1 Ni1 Ni1 139.48(7) . 2_656
H1 Ni1 Na1 114.7(11) 2_656 .
N2 Ni1 Na1 63.00(8) . .
N1 Ni1 Na1 63.09(8) . .
Ni1 Ni1 Na1 124.49(4) 2_656 .
H1 Ni1 H1 80.3(17) 2_656 .
N2 Ni1 H1 97.4(11) . .
N1 Ni1 H1 179.7(13) . .
Ni1 Ni1 H1 40.4(11) 2_656 .
Na1 Ni1 H1 116.7(12) . .
O1 Na1 O2 69.42(11) . .
O1 Na1 C2 161.95(12) . .
O2 Na1 C2 104.94(10) . .
O1 Na1 N2 140.36(11) . .
O2 Na1 N2 127.42(10) . .
C2 Na1 N2 30.65(7) . .
O1 Na1 C1 166.91(12) . .
O2 Na1 C1 106.06(10) . .
C2 Na1 C1 29.83(8) . .
N2 Na1 C1 52.31(8) . .
O1 Na1 N1 144.46(11) . .
O2 Na1 N1 130.19(10) . .
C2 Na1 N1 52.28(8) . .
N2 Na1 N1 57.67(7) . .
C1 Na1 N1 30.73(7) . .
O1 Na1 Ni1 124.85(9) . .
O2 Na1 Ni1 165.41(9) . .
C2 Na1 Ni1 60.57(6) . .
N2 Na1 Ni1 40.44(5) . .
C1 Na1 Ni1 60.77(6) . .
N1 Na1 Ni1 40.75(5) . .
C32 O1 C31 115.3(4) . .
C32 O1 Na1 123.8(4) . .
C31 O1 Na1 115.1(3) . .
C30 O2 C29 111.6(4) . .
C30 O2 Na1 114.2(3) . .
C29 O2 Na1 125.1(3) . .
C1 N1 C5 117.1(2) . .
C1 N1 Ni1 113.17(16) . .
C5 N1 Ni1 126.05(17) . .
C1 N1 Na1 74.56(15) . .
C5 N1 Na1 135.10(18) . .
Ni1 N1 Na1 76.16(8) . .
C2 N2 C17 116.7(2) . .
C2 N2 Ni1 113.70(17) . .
C17 N2 Ni1 126.09(17) . .
C2 N2 Na1 74.66(15) . .
C17 N2 Na1 134.46(18) . .
Ni1 N2 Na1 76.56(8) . .
C2 C1 N1 114.9(2) . .
C2 C1 C3 123.8(2) . .
N1 C1 C3 121.0(2) . .
C2 C1 Na1 74.89(17) . .
N1 C1 Na1 74.71(15) . .
C3 C1 Na1 114.6(2) . .
C1 C2 N2 115.4(2) . .
C1 C2 C4 124.1(2) . .
N2 C2 C4 120.3(2) . .
C1 C2 Na1 75.28(17) . .
N2 C2 Na1 74.68(15) . .
C4 C2 Na1 115.6(2) . .
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 . .
C6 C5 C10 119.2(2) . .
C6 C5 N1 120.0(2) . .
C10 C5 N1 120.8(3) . .
C7 C6 C5 119.3(3) . .
C7 C6 C11 119.8(3) . .
C5 C6 C11 120.9(2) . .
C8 C7 C6 121.2(3) . .
C8 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
C9 C8 C7 119.6(3) . .
C9 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
C8 C9 C10 121.8(3) . .
C8 C9 H9 119.1 . .
C10 C9 H9 119.1 . .
C9 C10 C5 118.8(3) . .
C9 C10 C14 118.9(3) . .
C5 C10 C14 122.1(3) . .
C12 C11 C6 113.8(3) . .
C12 C11 C13 110.3(3) . .
C6 C11 C13 110.0(2) . .
C12 C11 H11 107.5 . .
C6 C11 H11 107.5 . .
C13 C11 H11 107.5 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 C10 110.3(3) . .
C15 C14 C16 109.6(4) . .
C10 C14 C16 114.0(3) . .
C15 C14 H14 107.5 . .
C10 C14 H14 107.5 . .
C16 C14 H14 107.5 . .
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 . .
C18 C17 C22 119.7(3) . .
C18 C17 N2 120.1(3) . .
C22 C17 N2 120.2(3) . .
C19 C18 C17 118.5(3) . .
C19 C18 C23 119.8(3) . .
C17 C18 C23 121.7(3) . .
C20 C19 C18 121.9(3) . .
C20 C19 H19 119.1 . .
C18 C19 H19 119.1 . .
C21 C20 C19 119.4(3) . .
C21 C20 H20 120.3 . .
C19 C20 H20 120.3 . .
C20 C21 C22 121.6(4) . .
C20 C21 H21 119.2 . .
C22 C21 H21 119.2 . .
C21 C22 C17 118.9(3) . .
C21 C22 C26 119.0(3) . .
C17 C22 C26 122.0(3) . .
C25 C23 C18 110.0(4) . .
C25 C23 C24 110.2(4) . .
C18 C23 C24 114.2(3) . .
C25 C23 H23 107.4 . .
C18 C23 H23 107.4 . .
C24 C23 H23 107.4 . .
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 . .
C27 C26 C22 110.8(3) . .
C27 C26 C28 108.9(4) . .
C22 C26 C28 113.4(4) . .
C27 C26 H26 107.8 . .
C22 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 112.8(4) . .
O2 C30 H30A 109.0 . .
C31 C30 H30A 109.0 . .
O2 C30 H30B 109.0 . .
C31 C30 H30B 109.0 . .
H30A C30 H30B 107.8 . .
O1 C31 C30 111.9(4) . .
O1 C31 H31A 109.2 . .
C30 C31 H31A 109.2 . .
O1 C31 H31B 109.2 . .
C30 C31 H31B 109.2 . .
H31A C31 H31B 107.9 . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 H1 1.59(3) 2_656
Ni1 N2 1.927(2) .
Ni1 N1 1.943(2) .
Ni1 Ni1 2.4237(7) 2_656
Ni1 Na1 2.8899(15) .
Ni1 H1 1.58(3) .
Na1 O1 2.336(3) .
Na1 O2 2.409(3) .
Na1 C2 2.647(3) .
Na1 N2 2.647(3) .
Na1 C1 2.652(3) .
Na1 N1 2.654(3) .
O1 C32 1.366(6) .
O1 C31 1.403(6) .
O2 C30 1.385(6) .
O2 C29 1.416(5) .
N1 C1 1.406(3) .
N1 C5 1.428(3) .
N2 C2 1.400(3) .
N2 C17 1.424(3) .
C1 C2 1.364(4) .
C1 C3 1.506(3) .
C2 C4 1.510(4) .
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 C6 1.414(4) .
C5 C10 1.417(4) .
C6 C7 1.395(4) .
C6 C11 1.521(5) .
C7 C8 1.382(5) .
C7 H7 0.9300 .
C8 C9 1.368(5) .
C8 H8 0.9300 .
C9 C10 1.396(4) .
C9 H9 0.9300 .
C10 C14 1.513(5) .
C11 C12 1.512(5) .
C11 C13 1.529(5) .
C11 H11 0.9800 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C15 1.508(5) .
C14 C16 1.535(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 C18 1.404(4) .
C17 C22 1.405(4) .
C18 C19 1.398(4) .
C18 C23 1.507(5) .
C19 C20 1.367(6) .
C19 H19 0.9300 .
C20 C21 1.365(5) .
C20 H20 0.9300 .
C21 C22 1.394(4) .
C21 H21 0.9300 .
C22 C26 1.517(5) .
C23 C25 1.505(7) .
C23 C24 1.515(6) .
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 1.504(6) .
C26 C28 1.524(6) .
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 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 C31 1.441(7) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
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 Na1 O1 -46.8(12) 2_656
N2 Ni1 Na1 O1 129.03(14) .
N1 Ni1 Na1 O1 -135.30(14) .
Ni1 Ni1 Na1 O1 -2.02(13) 2_656
H1 Ni1 Na1 O2 146.2(12) 2_656
N2 Ni1 Na1 O2 -37.9(4) .
N1 Ni1 Na1 O2 57.8(4) .
Ni1 Ni1 Na1 O2 -169.0(4) 2_656
H1 Ni1 Na1 C2 153.6(12) 2_656
N2 Ni1 Na1 C2 -30.60(10) .
N1 Ni1 Na1 C2 65.07(10) .
Ni1 Ni1 Na1 C2 -161.64(7) 2_656
H1 Ni1 Na1 N2 -175.8(12) 2_656
N1 Ni1 Na1 N2 95.67(10) .
Ni1 Ni1 Na1 N2 -131.05(8) 2_656
H1 Ni1 Na1 C1 119.2(12) 2_656
N2 Ni1 Na1 C1 -64.94(10) .
N1 Ni1 Na1 C1 30.73(10) .
Ni1 Ni1 Na1 C1 164.01(7) 2_656
H1 Ni1 Na1 N1 88.5(12) 2_656
N2 Ni1 Na1 N1 -95.67(10) .
Ni1 Ni1 Na1 N1 133.28(8) 2_656
O2 Na1 O1 C32 -168.2(5) .
C2 Na1 O1 C32 117.1(5) .
N2 Na1 O1 C32 67.5(5) .
C1 Na1 O1 C32 -96.2(7) .
N1 Na1 O1 C32 -36.9(5) .
Ni1 Na1 O1 C32 15.3(5) .
O2 Na1 O1 C31 -16.3(3) .
C2 Na1 O1 C31 -91.1(5) .
N2 Na1 O1 C31 -140.7(3) .
C1 Na1 O1 C31 55.6(7) .
N1 Na1 O1 C31 115.0(3) .
Ni1 Na1 O1 C31 167.1(3) .
O1 Na1 O2 C30 -8.4(3) .
C2 Na1 O2 C30 153.5(3) .
N2 Na1 O2 C30 130.0(3) .
C1 Na1 O2 C30 -175.5(3) .
N1 Na1 O2 C30 -153.6(3) .
Ni1 Na1 O2 C30 160.1(4) .
O1 Na1 O2 C29 -152.5(4) .
C2 Na1 O2 C29 9.5(4) .
N2 Na1 O2 C29 -14.1(4) .
C1 Na1 O2 C29 40.4(4) .
N1 Na1 O2 C29 62.4(4) .
Ni1 Na1 O2 C29 16.1(6) .
H1 Ni1 N1 C1 -179.1(12) 2_656
N2 Ni1 N1 C1 -2.82(19) .
Ni1 Ni1 N1 C1 -178.75(14) 2_656
Na1 Ni1 N1 C1 -66.19(18) .
H1 Ni1 N1 C5 23.4(12) 2_656
N2 Ni1 N1 C5 -160.3(2) .
Ni1 Ni1 N1 C5 23.7(3) 2_656
Na1 Ni1 N1 C5 136.3(2) .
H1 Ni1 N1 Na1 -112.9(12) 2_656
N2 Ni1 N1 Na1 63.37(9) .
Ni1 Ni1 N1 Na1 -112.56(9) 2_656
O1 Na1 N1 C1 -157.6(2) .
O2 Na1 N1 C1 -44.56(19) .
C2 Na1 N1 C1 32.33(14) .
N2 Na1 N1 C1 69.43(15) .
Ni1 Na1 N1 C1 119.24(16) .
O1 Na1 N1 C5 -44.5(3) .
O2 Na1 N1 C5 68.5(3) .
C2 Na1 N1 C5 145.4(2) .
N2 Na1 N1 C5 -177.5(2) .
C1 Na1 N1 C5 113.1(3) .
Ni1 Na1 N1 C5 -127.7(2) .
O1 Na1 N1 Ni1 83.19(18) .
O2 Na1 N1 Ni1 -163.80(12) .
C2 Na1 N1 Ni1 -86.91(10) .
N2 Na1 N1 Ni1 -49.80(7) .
C1 Na1 N1 Ni1 -119.24(16) .
H1 Ni1 N2 C2 125(14) 2_656
N1 Ni1 N2 C2 2.9(2) .
Ni1 Ni1 N2 C2 178.92(14) 2_656
Na1 Ni1 N2 C2 66.31(19) .
H1 Ni1 N2 C17 -77(14) 2_656
N1 Ni1 N2 C17 160.7(2) .
Ni1 Ni1 N2 C17 -23.2(3) 2_656
Na1 Ni1 N2 C17 -135.8(2) .
H1 Ni1 N2 Na1 59(14) 2_656
N1 Ni1 N2 Na1 -63.46(8) .
Ni1 Ni1 N2 Na1 112.62(9) 2_656
O1 Na1 N2 C2 152.4(2) .
O2 Na1 N2 C2 49.15(19) .
C1 Na1 N2 C2 -32.17(15) .
N1 Na1 N2 C2 -69.37(15) .
Ni1 Na1 N2 C2 -119.61(17) .
O1 Na1 N2 C17 39.9(3) .
O2 Na1 N2 C17 -63.4(3) .
C2 Na1 N2 C17 -112.5(3) .
C1 Na1 N2 C17 -144.7(2) .
N1 Na1 N2 C17 178.1(2) .
Ni1 Na1 N2 C17 127.9(2) .
O1 Na1 N2 Ni1 -87.96(17) .
O2 Na1 N2 Ni1 168.76(12) .
C2 Na1 N2 Ni1 119.61(17) .
C1 Na1 N2 Ni1 87.44(10) .
N1 Na1 N2 Ni1 50.24(7) .
C5 N1 C1 C2 162.0(3) .
Ni1 N1 C1 C2 2.3(3) .
Na1 N1 C1 C2 -64.8(2) .
C5 N1 C1 C3 -23.3(4) .
Ni1 N1 C1 C3 177.0(2) .
Na1 N1 C1 C3 109.8(3) .
C5 N1 C1 Na1 -133.2(2) .
Ni1 N1 C1 Na1 67.16(13) .
O1 Na1 C1 C2 -160.0(5) .
O2 Na1 C1 C2 -92.15(17) .
N2 Na1 C1 C2 33.07(14) .
N1 Na1 C1 C2 121.8(2) .
Ni1 Na1 C1 C2 81.01(15) .
O1 Na1 C1 N1 78.2(5) .
O2 Na1 C1 N1 146.10(15) .
C2 Na1 C1 N1 -121.8(2) .
N2 Na1 C1 N1 -88.69(15) .
Ni1 Na1 C1 N1 -40.75(12) .
O1 Na1 C1 C3 -39.3(6) .
O2 Na1 C1 C3 28.6(2) .
C2 Na1 C1 C3 120.7(3) .
N2 Na1 C1 C3 153.8(2) .
N1 Na1 C1 C3 -117.5(3) .
Ni1 Na1 C1 C3 -158.3(2) .
N1 C1 C2 N2 0.0(4) .
C3 C1 C2 N2 -174.5(3) .
Na1 C1 C2 N2 -64.7(2) .
N1 C1 C2 C4 175.9(3) .
C3 C1 C2 C4 1.4(5) .
Na1 C1 C2 C4 111.2(3) .
N1 C1 C2 Na1 64.7(2) .
C3 C1 C2 Na1 -109.8(3) .
C17 N2 C2 C1 -162.5(3) .
Ni1 N2 C2 C1 -2.4(3) .
Na1 N2 C2 C1 65.1(2) .
C17 N2 C2 C4 21.4(4) .
Ni1 N2 C2 C4 -178.5(2) .
Na1 N2 C2 C4 -111.0(3) .
C17 N2 C2 Na1 132.4(2) .
Ni1 N2 C2 Na1 -67.45(14) .
O1 Na1 C2 C1 165.5(3) .
O2 Na1 C2 C1 96.32(17) .
N2 Na1 C2 C1 -122.1(2) .
N1 Na1 C2 C1 -33.32(14) .
Ni1 Na1 C2 C1 -81.77(15) .
O1 Na1 C2 N2 -72.4(4) .
O2 Na1 C2 N2 -141.55(16) .
C1 Na1 C2 N2 122.1(2) .
N1 Na1 C2 N2 88.80(15) .
Ni1 Na1 C2 N2 40.35(12) .
O1 Na1 C2 C4 44.3(4) .
O2 Na1 C2 C4 -24.8(2) .
N2 Na1 C2 C4 116.7(3) .
C1 Na1 C2 C4 -121.2(3) .
N1 Na1 C2 C4 -154.5(2) .
Ni1 Na1 C2 C4 157.1(2) .
C1 N1 C5 C6 120.7(3) .
Ni1 N1 C5 C6 -82.6(3) .
Na1 N1 C5 C6 25.6(4) .
C1 N1 C5 C10 -60.1(3) .
Ni1 N1 C5 C10 96.6(3) .
Na1 N1 C5 C10 -155.2(2) .
C10 C5 C6 C7 1.0(4) .
N1 C5 C6 C7 -179.8(2) .
C10 C5 C6 C11 177.6(2) .
N1 C5 C6 C11 -3.1(4) .
C5 C6 C7 C8 1.3(5) .
C11 C6 C7 C8 -175.4(3) .
C6 C7 C8 C9 -1.8(5) .
C7 C8 C9 C10 0.0(5) .
C8 C9 C10 C5 2.2(5) .
C8 C9 C10 C14 -173.4(3) .
C6 C5 C10 C9 -2.6(4) .
N1 C5 C10 C9 178.1(3) .
C6 C5 C10 C14 172.8(3) .
N1 C5 C10 C14 -6.4(4) .
C7 C6 C11 C12 -27.2(4) .
C5 C6 C11 C12 156.2(3) .
C7 C6 C11 C13 97.2(3) .
C5 C6 C11 C13 -79.4(3) .
C9 C10 C14 C15 79.9(4) .
C5 C10 C14 C15 -95.6(4) .
C9 C10 C14 C16 -44.0(5) .
C5 C10 C14 C16 140.6(4) .
C2 N2 C17 C18 -114.2(3) .
Ni1 N2 C17 C18 88.5(3) .
Na1 N2 C17 C18 -19.7(4) .
C2 N2 C17 C22 65.0(3) .
Ni1 N2 C17 C22 -92.3(3) .
Na1 N2 C17 C22 159.5(2) .
C22 C17 C18 C19 -2.0(4) .
N2 C17 C18 C19 177.1(3) .
C22 C17 C18 C23 180.0(3) .
N2 C17 C18 C23 -0.9(4) .
C17 C18 C19 C20 0.1(5) .
C23 C18 C19 C20 178.2(3) .
C18 C19 C20 C21 1.0(5) .
C19 C20 C21 C22 -0.2(5) .
C20 C21 C22 C17 -1.7(5) .
C20 C21 C22 C26 175.1(3) .
C18 C17 C22 C21 2.8(4) .
N2 C17 C22 C21 -176.4(3) .
C18 C17 C22 C26 -173.9(3) .
N2 C17 C22 C26 7.0(4) .
C19 C18 C23 C25 -80.1(5) .
C17 C18 C23 C25 97.9(4) .
C19 C18 C23 C24 44.5(5) .
C17 C18 C23 C24 -137.5(4) .
C21 C22 C26 C27 -66.2(5) .
C17 C22 C26 C27 110.5(4) .
C21 C22 C26 C28 56.7(5) .
C17 C22 C26 C28 -126.7(4) .
C29 O2 C30 C31 -179.6(4) .
Na1 O2 C30 C31 31.5(6) .
C32 O1 C31 C30 -166.9(5) .
Na1 O1 C31 C30 38.9(5) .
O2 C30 C31 O1 -46.6(6) .
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 ' '
