#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:10:36 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179365 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/62/4326225.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_4326225
loop_
_publ_author_name
'Albert Escuer'
'Jordi Esteban'
'Olivier Roubeau'
_publ_section_title
;
 Ni5, Ni8, and Ni10 Clusters with 2,6-Diacetylpyridine-dioxime as a Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8893
_journal_page_last               8901
_journal_paper_doi               10.1021/ic200895q
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C78 H79 N30 Ni10 O18, N O3, 3(C H4 O)'
_chemical_formula_sum            'C81 H91 N31 Ni10 O24'
_chemical_formula_weight         2469.95
_chemical_name_systematic
; 
 ? 
;
_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                 108.18(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.335(3)
_cell_length_b                   33.125(7)
_cell_length_c                   21.821(4)
_cell_measurement_reflns_used    3143
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.06
_cell_measurement_theta_min      2.46
_cell_volume                     10531(4)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_data_reduction        'BRUKER APEX2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 KappaAPEXII'
_diffrn_measurement_method       'omega and phi scans'
_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  0.1025
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40878
_diffrn_reflns_theta_full        20.80
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    1.826
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       plate
_exptl_crystal_F_000             5064
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         5523
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0562
_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)+(0.0902P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1576
_reflns_number_gt                3730
_reflns_number_total             5523
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200895q_si_005_3.cif
_cod_data_source_block           je374
_cod_database_code               4326225
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
Ni1 Ni 0.5000 0.46763(5) 0.2500 0.0376(5) Uani 1 2 d S
Ni2 Ni 0.50731(9) 0.52966(4) 0.37528(5) 0.0345(4) Uani 1 1 d .
Ni3 Ni 0.60118(8) 0.60455(4) 0.30086(5) 0.0312(4) Uani 1 1 d .
Ni4 Ni 0.49410(9) 0.70149(4) 0.32224(5) 0.0338(4) Uani 1 1 d .
Ni5 Ni 0.66349(9) 0.77679(4) 0.34896(6) 0.0396(4) Uani 1 1 d .
Ni6 Ni 0.5000 0.83616(5) 0.2500 0.0430(6) Uani 1 2 d S
O1 O 0.4037(4) 0.46712(19) 0.2958(3) 0.0413(18) Uani 1 1 d .
O2 O 0.6388(4) 0.59754(19) 0.4003(3) 0.0370(17) Uani 1 1 d .
O3 O 0.5633(4) 0.51349(18) 0.3157(3) 0.0338(17) Uani 1 1 d .
O4 O 0.5897(4) 0.70021(18) 0.2758(3) 0.0310(16) Uani 1 1 d .
O5 O 0.4673(4) 0.60657(18) 0.2992(3) 0.0323(17) Uani 1 1 d .
O6 O 0.5419(4) 0.79206(18) 0.3201(3) 0.0393(18) Uani 1 1 d .
O7 O 0.6004(4) 0.7072(2) 0.4075(3) 0.0368(17) Uani 1 1 d .
O8 O 0.6319(5) 0.8387(2) 0.2541(3) 0.0413(18) Uani 1 1 d .
O9 O 0.5160(6) 0.8821(2) 0.3171(3) 0.050(2) Uani 1 1 d D
H9 H 0.481(13) 0.904(4) 0.302(10) 0.075 Uiso 0.50 1 d PD
N1 N 0.4550(6) 0.5357(2) 0.4392(3) 0.033(2) Uani 1 1 d .
N2 N 0.4168(5) 0.4890(2) 0.3475(4) 0.033(2) Uani 1 1 d .
N3 N 0.5779(6) 0.5754(2) 0.4178(3) 0.036(2) Uani 1 1 d .
N4 N 0.7311(5) 0.5992(3) 0.3017(3) 0.035(2) Uani 1 1 d .
N5 N 0.6231(6) 0.5417(2) 0.3043(3) 0.032(2) Uani 1 1 d .
N6 N 0.6459(6) 0.6665(2) 0.2930(3) 0.034(2) Uani 1 1 d .
N7 N 0.5691(6) 0.4226(3) 0.3095(4) 0.044(2) Uani 1 1 d .
N8 N 0.5953(9) 0.3590(3) 0.3625(5) 0.077(3) Uani 1 1 d D
N9 N 0.7403(10) 0.3403(4) 0.4475(7) 0.113(4) Uani 1 1 d U
N10 N 0.3996(5) 0.7065(3) 0.3679(3) 0.034(2) Uani 1 1 d .
N11 N 0.4493(5) 0.6402(2) 0.3319(3) 0.030(2) Uani 1 1 d .
N12 N 0.4836(6) 0.7638(2) 0.3338(4) 0.041(2) Uani 1 1 d .
N13 N 0.7857(6) 0.7733(3) 0.3813(4) 0.039(2) Uani 1 1 d .
N14 N 0.6685(6) 0.7299(2) 0.4028(4) 0.034(2) Uani 1 1 d .
N15 N 0.6916(7) 0.8184(2) 0.3000(4) 0.039(2) Uani 1 1 d .
C1 C 0.3847(7) 0.5110(3) 0.4371(4) 0.035(3) Uani 1 1 d .
C2 C 0.3443(7) 0.5141(3) 0.4857(5) 0.040(3) Uani 1 1 d .
H2A H 0.2955 0.4966 0.4865 0.048 Uiso 1 1 calc R
C3 C 0.3761(7) 0.5429(3) 0.5324(5) 0.040(3) Uani 1 1 d .
H3A H 0.3493 0.5450 0.5661 0.048 Uiso 1 1 calc R
C4 C 0.4457(7) 0.5686(3) 0.5316(4) 0.042(3) Uani 1 1 d .
H4A H 0.4658 0.5889 0.5637 0.050 Uiso 1 1 calc R
C5 C 0.4869(8) 0.5647(3) 0.4830(4) 0.042(3) Uani 1 1 d .
C6 C 0.3640(7) 0.4842(3) 0.3828(5) 0.033(3) Uani 1 1 d .
C7 C 0.2891(7) 0.4541(3) 0.3668(5) 0.047(3) Uani 1 1 d .
H7A H 0.3132 0.4278 0.3592 0.070 Uiso 1 1 calc R
H7B H 0.2406 0.4626 0.3279 0.070 Uiso 1 1 calc R
H7C H 0.2638 0.4519 0.4027 0.070 Uiso 1 1 calc R
C8 C 0.5588(6) 0.5881(3) 0.4689(4) 0.031(3) Uani 1 1 d .
C9 C 0.5999(7) 0.6242(3) 0.5068(4) 0.041(3) Uani 1 1 d .
H9A H 0.5908 0.6477 0.4781 0.062 Uiso 1 1 calc R
H9B H 0.6658 0.6198 0.5274 0.062 Uiso 1 1 calc R
H9C H 0.5704 0.6292 0.5400 0.062 Uiso 1 1 calc R
C10 C 0.7667(7) 0.5624(3) 0.3055(4) 0.037(3) Uani 1 1 d .
C11 C 0.8545(8) 0.5572(4) 0.3038(5) 0.053(3) Uani 1 1 d .
H11A H 0.8791 0.5308 0.3052 0.064 Uiso 1 1 calc R
C12 C 0.9066(8) 0.5900(4) 0.3003(5) 0.055(3) Uani 1 1 d .
H12A H 0.9677 0.5867 0.2992 0.065 Uiso 1 1 calc R
C13 C 0.8686(8) 0.6285(3) 0.2983(5) 0.046(3) Uani 1 1 d .
H13A H 0.9041 0.6519 0.2976 0.056 Uiso 1 1 calc R
C14 C 0.7798(7) 0.6319(3) 0.2973(4) 0.035(3) Uani 1 1 d .
C15 C 0.7065(8) 0.5299(3) 0.3123(4) 0.034(3) Uani 1 1 d .
C16 C 0.7437(7) 0.4883(3) 0.3311(5) 0.046(3) Uani 1 1 d .
H16A H 0.6943 0.4706 0.3349 0.069 Uiso 1 1 calc R
H16B H 0.7926 0.4894 0.3726 0.069 Uiso 1 1 calc R
H16C H 0.7684 0.4775 0.2980 0.069 Uiso 1 1 calc R
C17 C 0.7269(7) 0.6694(3) 0.2880(4) 0.027(2) Uani 1 1 d .
C18 C 0.7648(7) 0.7068(3) 0.2698(4) 0.040(3) Uani 1 1 d .
H18A H 0.7207 0.7288 0.2656 0.060 Uiso 1 1 calc R
H18B H 0.7764 0.7027 0.2286 0.060 Uiso 1 1 calc R
H18C H 0.8224 0.7136 0.3032 0.060 Uiso 1 1 calc R
C19 C 0.5880(8) 0.3934(4) 0.3356(5) 0.046(3) Uani 1 1 d D
C20 C 0.6662(13) 0.3486(5) 0.4006(9) 0.091(4) Uani 1 1 d DU
C21 C 0.3594(7) 0.6731(3) 0.3816(4) 0.032(3) Uani 1 1 d .
C22 C 0.2970(7) 0.6769(3) 0.4166(5) 0.046(3) Uani 1 1 d .
H22A H 0.2696 0.6535 0.4279 0.055 Uiso 1 1 calc R
C23 C 0.2756(8) 0.7145(3) 0.4344(5) 0.056(3) Uani 1 1 d .
H23A H 0.2324 0.7174 0.4573 0.067 Uiso 1 1 calc R
C24 C 0.3177(8) 0.7482(3) 0.4187(5) 0.051(3) Uani 1 1 d .
H24A H 0.3035 0.7744 0.4305 0.061 Uiso 1 1 calc R
C25 C 0.3809(7) 0.7432(3) 0.3854(4) 0.036(3) Uani 1 1 d .
C26 C 0.3838(7) 0.6366(3) 0.3558(4) 0.029(2) Uani 1 1 d U
C27 C 0.3244(6) 0.5999(3) 0.3519(4) 0.035(3) Uani 1 1 d .
H27A H 0.3476 0.5777 0.3317 0.052 Uiso 1 1 calc R
H27B H 0.2612 0.6062 0.3261 0.052 Uiso 1 1 calc R
H27C H 0.3258 0.5919 0.3955 0.052 Uiso 1 1 calc R
C28 C 0.4335(7) 0.7762(3) 0.3677(4) 0.035(3) Uani 1 1 d .
C29 C 0.4326(7) 0.8178(3) 0.3929(5) 0.045(3) Uani 1 1 d .
H29A H 0.4939 0.8298 0.4023 0.067 Uiso 1 1 calc R
H29B H 0.4154 0.8169 0.4325 0.067 Uiso 1 1 calc R
H29C H 0.3881 0.8342 0.3606 0.067 Uiso 1 1 calc R
C30 C 0.8221(8) 0.7446(4) 0.4263(5) 0.045(3) Uani 1 1 d .
C31 C 0.9147(9) 0.7421(4) 0.4527(5) 0.057(3) Uani 1 1 d .
H31A H 0.9410 0.7223 0.4846 0.068 Uiso 1 1 calc R
C32 C 0.9712(8) 0.7687(4) 0.4329(6) 0.063(3) Uani 1 1 d .
H32A H 1.0360 0.7671 0.4514 0.075 Uiso 1 1 calc R
C33 C 0.9328(9) 0.7976(3) 0.3861(5) 0.050(3) Uani 1 1 d .
H33A H 0.9703 0.8158 0.3719 0.060 Uiso 1 1 calc R
C34 C 0.8382(9) 0.7991(3) 0.3608(5) 0.047(3) Uani 1 1 d .
C35 C 0.7510(8) 0.7190(3) 0.4363(5) 0.038(3) Uani 1 1 d .
C36 C 0.7717(7) 0.6810(3) 0.4760(4) 0.041(3) Uani 1 1 d .
H36A H 0.7392 0.6582 0.4501 0.061 Uiso 1 1 calc R
H36B H 0.7516 0.6842 0.5141 0.061 Uiso 1 1 calc R
H36C H 0.8380 0.6759 0.4896 0.061 Uiso 1 1 calc R
C37 C 0.7802(8) 0.8255(3) 0.3111(5) 0.039(3) Uani 1 1 d .
C38 C 0.8186(8) 0.8558(3) 0.2749(5) 0.057(3) Uani 1 1 d .
H38A H 0.7681 0.8701 0.2436 0.085 Uiso 1 1 calc R
H38B H 0.8557 0.8418 0.2521 0.085 Uiso 1 1 calc R
H38C H 0.8571 0.8752 0.3054 0.085 Uiso 1 1 calc R
C39 C 0.6028(8) 0.8915(3) 0.3622(6) 0.065(4) Uani 1 1 d .
H39A H 0.5961 0.9140 0.3895 0.098 Uiso 1 1 calc R
H39B H 0.6457 0.8990 0.3390 0.098 Uiso 1 1 calc R
H39C H 0.6264 0.8678 0.3892 0.098 Uiso 1 1 calc R
N16 N 0.5000 0.9730(6) 0.2500 0.107(6) Uani 1 2 d S
O10 O 0.4446(6) 0.9535(3) 0.2739(4) 0.083(3) Uani 1 1 d .
O11 O 0.5000 1.0096(6) 0.2500 0.145(6) Uani 1 2 d SU
O1S O 0.4279(9) 0.8339(5) 0.5693(7) 0.187(6) Uani 1 1 d U
C1S C 0.4102(12) 0.8528(6) 0.6390(10) 0.154(7) Uani 1 1 d U
O2S O 0.3725(17) 0.9467(7) 0.4671(10) 0.140(8) Uani 0.50 1 d PU
C2S C 0.392(2) 0.9158(9) 0.4279(16) 0.119(8) Uani 0.50 1 d PU
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'
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
O1 Ni1 O1 179.0(4) 2_655 .
O1 Ni1 N7 89.6(3) 2_655 2_655
O1 Ni1 N7 89.7(3) . 2_655
O1 Ni1 N7 89.7(3) 2_655 .
O1 Ni1 N7 89.6(3) . .
N7 Ni1 N7 86.3(5) 2_655 .
O1 Ni1 O3 95.1(2) 2_655 .
O1 Ni1 O3 85.6(2) . .
N7 Ni1 O3 175.2(3) 2_655 .
N7 Ni1 O3 93.2(3) . .
O1 Ni1 O3 85.6(2) 2_655 2_655
O1 Ni1 O3 95.1(2) . 2_655
N7 Ni1 O3 93.2(3) 2_655 2_655
N7 Ni1 O3 175.2(3) . 2_655
O3 Ni1 O3 87.7(3) . 2_655
N1 Ni2 O3 169.1(3) . .
N1 Ni2 N2 82.5(4) . .
O3 Ni2 N2 91.3(3) . .
N1 Ni2 N3 82.0(4) . .
O3 Ni2 N3 104.6(3) . .
N2 Ni2 N3 163.9(3) . .
N4 Ni3 O5 176.7(3) . .
N4 Ni3 O2 91.7(3) . .
O5 Ni3 O2 88.4(2) . .
N4 Ni3 N5 76.3(4) . .
O5 Ni3 N5 100.4(3) . .
O2 Ni3 N5 82.1(2) . .
N4 Ni3 O5 100.7(3) . 2_655
O5 Ni3 O5 79.0(2) . 2_655
O2 Ni3 O5 166.4(3) . 2_655
N5 Ni3 O5 95.2(3) . 2_655
N4 Ni3 N6 75.4(4) . .
O5 Ni3 N6 107.8(3) . .
O2 Ni3 N6 101.3(3) . .
N5 Ni3 N6 151.6(3) . .
O5 Ni3 N6 87.5(3) 2_655 .
N10 Ni4 O4 176.4(3) . .
N10 Ni4 O7 92.0(3) . .
O4 Ni4 O7 87.8(2) . .
N10 Ni4 N12 76.3(3) . .
O4 Ni4 N12 100.1(3) . .
O7 Ni4 N12 82.5(3) . .
N10 Ni4 O4 101.4(3) . 2_655
O4 Ni4 O4 78.5(3) . 2_655
O7 Ni4 O4 165.6(2) . 2_655
N12 Ni4 O4 95.5(3) . 2_655
N10 Ni4 N11 74.3(3) . .
O4 Ni4 N11 109.2(3) . .
O7 Ni4 N11 100.5(3) . .
N12 Ni4 N11 150.5(3) . .
O4 Ni4 N11 88.2(3) 2_655 .
N13 Ni5 O6 167.6(3) . .
N13 Ni5 N15 82.7(4) . .
O6 Ni5 N15 89.5(4) . .
N13 Ni5 N14 82.5(4) . .
O6 Ni5 N14 105.8(3) . .
N15 Ni5 N14 164.5(4) . .
O8 Ni6 O8 175.1(4) . 2_655
O8 Ni6 O6 98.0(3) . 2_655
O8 Ni6 O6 85.4(3) 2_655 2_655
O8 Ni6 O6 85.4(3) . .
O8 Ni6 O6 98.0(3) 2_655 .
O6 Ni6 O6 90.1(3) 2_655 .
O8 Ni6 O9 92.4(3) . .
O8 Ni6 O9 84.0(3) 2_655 .
O6 Ni6 O9 169.3(3) 2_655 .
O6 Ni6 O9 93.2(3) . .
O8 Ni6 O9 84.0(3) . 2_655
O8 Ni6 O9 92.4(3) 2_655 2_655
O6 Ni6 O9 93.2(3) 2_655 2_655
O6 Ni6 O9 169.3(3) . 2_655
O9 Ni6 O9 85.5(4) . 2_655
N2 O1 Ni1 118.9(5) . .
N3 O2 Ni3 111.7(5) . .
N5 O3 Ni2 114.2(5) . .
N5 O3 Ni1 123.7(4) . .
Ni2 O3 Ni1 118.1(3) . .
N6 O4 Ni4 111.5(5) . .
N6 O4 Ni4 114.7(4) . 2_655
Ni4 O4 Ni4 101.4(3) . 2_655
N11 O5 Ni3 112.0(5) . .
N11 O5 Ni3 116.2(5) . 2_655
Ni3 O5 Ni3 100.9(2) . 2_655
N12 O6 Ni5 113.0(5) . .
N12 O6 Ni6 124.2(5) . .
Ni5 O6 Ni6 119.7(3) . .
N14 O7 Ni4 113.9(5) . .
N15 O8 Ni6 117.9(6) . .
C39 O9 Ni6 121.9(6) . .
C39 O9 H9 113(10) . .
Ni6 O9 H9 114(10) . .
C5 N1 C1 125.0(8) . .
C5 N1 Ni2 118.4(7) . .
C1 N1 Ni2 116.6(7) . .
C6 N2 O1 119.5(8) . .
C6 N2 Ni2 115.5(6) . .
O1 N2 Ni2 125.0(6) . .
C8 N3 O2 115.6(8) . .
C8 N3 Ni2 114.9(7) . .
O2 N3 Ni2 129.4(5) . .
C10 N4 C14 121.4(9) . .
C10 N4 Ni3 118.2(7) . .
C14 N4 Ni3 120.3(7) . .
C15 N5 O3 117.0(8) . .
C15 N5 Ni3 116.3(6) . .
O3 N5 Ni3 124.5(6) . .
C17 N6 O4 116.9(7) . .
C17 N6 Ni3 114.3(6) . .
O4 N6 Ni3 126.3(6) . .
C19 N7 Ni1 163.6(10) . .
C20 N8 C19 120.7(14) . .
C25 N10 C21 122.2(8) . .
C25 N10 Ni4 118.2(6) . .
C21 N10 Ni4 119.6(6) . .
C26 N11 O5 116.2(7) . .
C26 N11 Ni4 116.1(6) . .
O5 N11 Ni4 125.2(5) . .
C28 N12 O6 116.4(8) . .
C28 N12 Ni4 117.9(6) . .
O6 N12 Ni4 124.1(6) . .
C34 N13 C30 122.2(10) . .
C34 N13 Ni5 119.4(8) . .
C30 N13 Ni5 118.4(8) . .
C35 N14 O7 117.0(8) . .
C35 N14 Ni5 114.3(7) . .
O7 N14 Ni5 128.6(7) . .
O8 N15 C37 118.6(8) . .
O8 N15 Ni5 125.7(7) . .
C37 N15 Ni5 115.6(8) . .
N1 C1 C2 118.3(9) . .
N1 C1 C6 111.9(8) . .
C2 C1 C6 129.9(10) . .
C3 C2 C1 118.7(10) . .
C3 C2 H2A 120.6 . .
C1 C2 H2A 120.6 . .
C4 C3 C2 121.4(9) . .
C4 C3 H3A 119.3 . .
C2 C3 H3A 119.3 . .
C3 C4 C5 119.4(10) . .
C3 C4 H4A 120.3 . .
C5 C4 H4A 120.3 . .
N1 C5 C4 117.3(10) . .
N1 C5 C8 111.3(8) . .
C4 C5 C8 131.4(10) . .
N2 C6 C1 113.5(8) . .
N2 C6 C7 121.9(8) . .
C1 C6 C7 124.6(8) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N3 C8 C5 113.3(9) . .
N3 C8 C9 124.4(8) . .
C5 C8 C9 122.1(8) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N4 C10 C11 120.2(10) . .
N4 C10 C15 115.1(9) . .
C11 C10 C15 124.7(11) . .
C12 C11 C10 120.0(11) . .
C12 C11 H11A 120.0 . .
C10 C11 H11A 120.0 . .
C11 C12 C13 118.7(10) . .
C11 C12 H12A 120.6 . .
C13 C12 H12A 120.6 . .
C14 C13 C12 118.9(10) . .
C14 C13 H13A 120.6 . .
C12 C13 H13A 120.6 . .
N4 C14 C13 120.7(10) . .
N4 C14 C17 113.7(9) . .
C13 C14 C17 125.6(10) . .
N5 C15 C10 113.2(9) . .
N5 C15 C16 126.1(9) . .
C10 C15 C16 120.6(10) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N6 C17 C14 115.7(9) . .
N6 C17 C18 124.0(9) . .
C14 C17 C18 120.1(9) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N7 C19 N8 170.4(14) . .
N8 C20 N9 172.5(17) . .
N10 C21 C22 119.0(9) . .
N10 C21 C26 114.5(8) . .
C22 C21 C26 126.4(9) . .
C23 C22 C21 119.8(10) . .
C23 C22 H22A 120.1 . .
C21 C22 H22A 120.1 . .
C22 C23 C24 119.3(10) . .
C22 C23 H23A 120.4 . .
C24 C23 H23A 120.4 . .
C23 C24 C25 119.2(9) . .
C23 C24 H24A 120.4 . .
C25 C24 H24A 120.4 . .
N10 C25 C24 120.4(9) . .
N10 C25 C28 114.6(8) . .
C24 C25 C28 124.9(10) . .
N11 C26 C21 114.7(8) . .
N11 C26 C27 126.4(8) . .
C21 C26 C27 118.5(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 . .
N12 C28 C25 112.5(9) . .
N12 C28 C29 125.8(9) . .
C25 C28 C29 121.4(8) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N13 C30 C31 119.4(11) . .
N13 C30 C35 111.1(10) . .
C31 C30 C35 129.5(12) . .
C30 C31 C32 119.9(12) . .
C30 C31 H31A 120.1 . .
C32 C31 H31A 120.1 . .
C33 C32 C31 120.0(11) . .
C33 C32 H32A 120.0 . .
C31 C32 H32A 120.0 . .
C34 C33 C32 118.0(11) . .
C34 C33 H33A 121.0 . .
C32 C33 H33A 121.0 . .
N13 C34 C33 120.5(11) . .
N13 C34 C37 109.8(10) . .
C33 C34 C37 129.6(11) . .
N14 C35 C30 113.5(10) . .
N14 C35 C36 123.4(9) . .
C30 C35 C36 122.8(10) . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N15 C37 C34 112.5(10) . .
N15 C37 C38 124.7(11) . .
C34 C37 C38 122.8(11) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
O9 C39 H39A 109.5 . .
O9 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
O9 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
O11 N16 O10 119.9(8) . 2_655
O11 N16 O10 119.9(8) . .
O10 N16 O10 120.2(17) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.025(6) 2_655
Ni1 O1 2.025(6) .
Ni1 N7 2.042(9) 2_655
Ni1 N7 2.042(9) .
Ni1 O3 2.106(6) .
Ni1 O3 2.106(6) 2_655
Ni2 N1 1.823(7) .
Ni2 O3 1.848(5) .
Ni2 N2 1.892(8) .
Ni2 N3 1.924(8) .
Ni3 N4 1.995(8) .
Ni3 O5 2.044(6) .
Ni3 O2 2.077(6) .
Ni3 N5 2.107(8) .
Ni3 O5 2.109(6) 2_655
Ni3 N6 2.189(8) .
Ni4 N10 2.006(7) .
Ni4 O4 2.026(5) .
Ni4 O7 2.065(6) .
Ni4 N12 2.090(8) .
Ni4 O4 2.125(6) 2_655
Ni4 N11 2.176(7) .
Ni5 N13 1.789(9) .
Ni5 O6 1.842(6) .
Ni5 N15 1.874(8) .
Ni5 N14 1.935(8) .
Ni6 O8 1.999(7) .
Ni6 O8 1.999(7) 2_655
Ni6 O6 2.068(6) 2_655
Ni6 O6 2.068(6) .
Ni6 O9 2.073(7) .
Ni6 O9 2.073(7) 2_655
O1 N2 1.303(9) .
O2 N3 1.332(9) .
O3 N5 1.384(9) .
O4 N6 1.388(9) .
O4 Ni4 2.125(6) 2_655
O5 N11 1.395(9) .
O5 Ni3 2.109(6) 2_655
O6 N12 1.392(9) .
O7 N14 1.315(9) .
O8 N15 1.313(10) .
O9 C39 1.421(13) .
O9 H9 0.91(2) .
N1 C5 1.336(11) .
N1 C1 1.343(11) .
N2 C6 1.291(10) .
N3 C8 1.308(11) .
N4 C10 1.325(12) .
N4 C14 1.336(12) .
N5 C15 1.296(11) .
N6 C17 1.283(11) .
N7 C19 1.114(12) .
N8 C20 1.195(15) .
N8 C19 1.272(13) .
N9 C20 1.299(19) .
N10 C25 1.330(11) .
N10 C21 1.345(11) .
N11 C26 1.274(10) .
N12 C28 1.289(11) .
N13 C34 1.344(13) .
N13 C30 1.354(13) .
N14 C35 1.300(12) .
N15 C37 1.325(12) .
C1 C2 1.389(12) .
C1 C6 1.433(12) .
C2 C3 1.369(13) .
C2 H2A 0.9500 .
C3 C4 1.371(13) .
C3 H3A 0.9500 .
C4 C5 1.399(13) .
C4 H4A 0.9500 .
C5 C8 1.456(13) .
C6 C7 1.479(12) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C9 1.480(13) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.369(14) .
C10 C15 1.457(13) .
C11 C12 1.366(14) .
C11 H11A 0.9500 .
C12 C13 1.396(14) .
C12 H12A 0.9500 .
C13 C14 1.359(13) .
C13 H13A 0.9500 .
C14 C17 1.464(13) .
C15 C16 1.500(13) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.473(12) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C21 C22 1.403(12) .
C21 C26 1.432(12) .
C22 C23 1.377(13) .
C22 H22A 0.9500 .
C23 C24 1.384(13) .
C23 H23A 0.9500 .
C24 C25 1.392(12) .
C24 H24A 0.9500 .
C25 C28 1.480(13) .
C26 C27 1.504(12) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.485(12) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C31 1.358(14) .
C30 C35 1.452(14) .
C31 C32 1.396(15) .
C31 H31A 0.9500 .
C32 C33 1.390(15) .
C32 H32A 0.9500 .
C33 C34 1.382(15) .
C33 H33A 0.9500 .
C34 C37 1.459(14) .
C35 C36 1.503(13) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.506(13) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
N16 O11 1.21(2) .
N16 O10 1.300(11) 2_655
N16 O10 1.300(11) .
O1S C1S 1.74(2) .
O2S C2S 1.42(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
1 0.000 0.243 0.750 103.4 20.0
2 0.000 0.500 0.500 267.6 70.8
3 0.000 0.500 1.000 267.6 74.2
4 0.000 0.757 0.250 103.4 19.4
5 0.500 0.000 0.500 267.6 70.8
6 0.500 1.000 0.000 267.5 74.2
7 0.500 0.257 0.250 103.4 19.4
8 0.500 0.743 0.750 103.4 20.0
