#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/41/4114110.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_4114110
loop_
_publ_author_name
'Yuichi Shimazaki'
'Fumito Tani'
'Kôichi Fukui'
'Yoshinori Naruta'
'Osamu Yamauchi'
_publ_contact_author_address
;
Faculty of Engineering, Kansai University, Suita, Osaka 564-8680, Japan    
;
_publ_contact_author_email       osamuy@ipcku.kansai-u.ac.jp
_publ_contact_author_fax         (+81)6-6330-3770
_publ_contact_author_name        'Osamu Yamauchi'
_publ_section_title
;
 One-Electron Oxidized Nickel(II)-(Disalicylidene)diamine Complex:
 Temperature-Dependent Tautomerism between Ni(III)-Phenolate and
 Ni(II)-Phenoxyl Radical States
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10512
_journal_page_last               10513
_journal_paper_doi               10.1021/ja035806o
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C36 H52 N2 Ni O2'
_chemical_formula_weight         603.52
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             'Mon Dec 16 17:08:27 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.0978(2)
_cell_length_b                   26.1707(6)
_cell_length_c                   26.6031(7)
_cell_measurement_reflns_used    70405
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_cell_volume                     7030.3(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    MULTAN88
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9894
_diffrn_measured_fraction_theta_max 0.9894
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.120
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            44132
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.12
_refine_diff_density_min         -1.29
_refine_ls_abs_structure_Flack   0.49(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     776
_refine_ls_number_reflns         8757
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.4504
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.08000(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2174
_reflns_number_gt                4161
_reflns_number_total             8757
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja035806osi20030501_073820.cif
_cod_data_source_block           Ni(tbu-salcn)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C36 H52 N2 O2 Ni '
_cod_database_code               4114110
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-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_calc_flag
Ni(1) Ni 0.9788(1) 0.19813(5) 0.28407(5) 0.0211(3) Uani 1.00 d
Ni(2) Ni 0.5009(1) 0.10925(5) 0.27861(5) 0.0250(3) Uani 1.00 d
O(1) O 1.0510(7) 0.2424(2) 0.2372(3) 0.026(2) Uani 1.00 d
O(2) O 0.9114(7) 0.2562(2) 0.3152(3) 0.027(2) Uani 1.00 d
O(3) O 0.4484(7) 0.0471(2) 0.3053(3) 0.030(2) Uani 1.00 d
O(4) O 0.5911(7) 0.0708(3) 0.2315(3) 0.028(2) Uani 1.00 d
N(1) N 1.0620(9) 0.1408(3) 0.2579(3) 0.026(2) Uani 1.00 d
N(2) N 0.8905(9) 0.1531(3) 0.3270(4) 0.028(2) Uani 1.00 d
N(3) N 0.3975(9) 0.1474(3) 0.3219(3) 0.029(2) Uani 1.00 d
N(4) N 0.5687(9) 0.1709(3) 0.2561(3) 0.031(2) Uani 1.00 d
C(1) C 1.127(1) 0.2315(4) 0.1973(4) 0.024(2) Uani 1.00 d
C(2) C 1.160(1) 0.2704(4) 0.1608(4) 0.026(3) Uani 1.00 d
C(3) C 1.250(1) 0.2587(4) 0.1249(4) 0.028(3) Uani 1.00 d
C(4) C 1.312(1) 0.2111(4) 0.1180(4) 0.027(3) Uani 1.00 d
C(5) C 1.278(1) 0.1734(4) 0.1523(4) 0.025(3) Uani 1.00 d
C(6) C 1.184(1) 0.1819(4) 0.1908(4) 0.026(3) Uani 1.00 d
C(7) C 1.148(1) 0.1394(4) 0.2215(4) 0.029(3) Uani 1.00 d
C(8) C 1.037(2) 0.0933(4) 0.2856(6) 0.063(4) Uani 1.00 d
C(9) C 1.068(1) 0.0423(4) 0.2644(5) 0.035(3) Uani 1.00 d
C(10) C 1.027(2) 0.0002(4) 0.2996(6) 0.081(5) Uani 1.00 d
C(11) C 0.903(2) 0.0058(5) 0.3240(7) 0.068(5) Uani 1.00 d
C(12) C 0.870(1) 0.0576(4) 0.3462(5) 0.035(3) Uani 1.00 d
C(13) C 0.912(2) 0.0992(4) 0.3108(6) 0.073(5) Uani 1.00 d
C(14) C 0.815(1) 0.1660(4) 0.3633(4) 0.028(3) Uani 1.00 d
C(15) C 0.7861(10) 0.2161(4) 0.3803(4) 0.023(2) Uani 1.00 d
C(16) C 0.6984(9) 0.2218(4) 0.4220(4) 0.023(2) Uani 1.00 d
C(17) C 0.664(1) 0.2690(4) 0.4402(4) 0.027(3) Uani 1.00 d
C(18) C 0.7224(10) 0.3122(4) 0.4169(4) 0.025(3) Uani 1.00 d
C(19) C 0.8127(10) 0.3095(4) 0.3769(4) 0.024(2) Uani 1.00 d
C(20) C 0.8394(10) 0.2595(4) 0.3559(4) 0.022(2) Uani 1.00 d
C(21) C 1.092(1) 0.3230(4) 0.1644(5) 0.029(2) Uani 1.00 d
C(22) C 1.128(1) 0.3560(4) 0.1193(4) 0.032(3) Uani 1.00 d
C(23) C 1.129(1) 0.3508(4) 0.2133(5) 0.032(3) Uani 1.00 d
C(24) C 0.940(1) 0.3156(4) 0.1621(5) 0.033(3) Uani 1.00 d
C(25) C 1.4076(10) 0.2027(5) 0.0752(4) 0.030(3) Uani 1.00 d
C(26) C 1.463(1) 0.1476(4) 0.0748(4) 0.035(3) Uani 1.00 d
C(27) C 1.339(1) 0.2112(5) 0.0256(4) 0.045(4) Uani 1.00 d
C(28) C 1.524(1) 0.2400(4) 0.0802(5) 0.039(3) Uani 1.00 d
C(29) C 0.571(1) 0.2761(4) 0.4843(4) 0.029(3) Uani 1.00 d
C(30) C 0.513(1) 0.2256(4) 0.5031(4) 0.036(3) Uani 1.00 d
C(31) C 0.454(1) 0.3124(4) 0.4693(4) 0.030(3) Uani 1.00 d
C(32) C 0.646(1) 0.3010(5) 0.5278(4) 0.036(3) Uani 1.00 d
C(33) C 0.876(1) 0.3576(4) 0.3544(5) 0.032(2) Uani 1.00 d
C(34) C 1.028(1) 0.3521(4) 0.3562(4) 0.033(3) Uani 1.00 d
C(35) C 0.831(1) 0.3662(4) 0.3001(4) 0.036(3) Uani 1.00 d
C(36) C 0.841(1) 0.4051(4) 0.3848(5) 0.043(4) Uani 1.00 d
C(37) C 0.382(1) 0.0380(4) 0.3463(4) 0.028(3) Uani 1.00 d
C(38) C 0.368(1) -0.0133(4) 0.3653(4) 0.028(3) Uani 1.00 d
C(39) C 0.291(1) -0.0212(4) 0.4083(4) 0.029(3) Uani 1.00 d
C(40) C 0.225(1) 0.0186(4) 0.4345(5) 0.030(3) Uani 1.00 d
C(41) C 0.241(1) 0.0671(4) 0.4177(4) 0.027(3) Uani 1.00 d
C(42) C 0.320(1) 0.0766(4) 0.3743(4) 0.033(3) Uani 1.00 d
C(43) C 0.330(1) 0.1293(4) 0.3584(4) 0.025(3) Uani 1.00 d
C(44) C 0.390(1) 0.2010(4) 0.3058(5) 0.040(3) Uani 1.00 d
C(45) C 0.336(1) 0.2406(4) 0.3440(5) 0.032(3) Uani 1.00 d
C(46) C 0.343(1) 0.2948(5) 0.3221(6) 0.054(4) Uani 1.00 d
C(47) C 0.475(1) 0.3075(4) 0.3014(5) 0.056(4) Uani 1.00 d
C(48) C 0.530(1) 0.2689(4) 0.2637(4) 0.038(3) Uani 1.00 d
C(49) C 0.525(1) 0.2155(4) 0.2864(5) 0.045(3) Uani 1.00 d
C(50) C 0.655(1) 0.1764(4) 0.2220(5) 0.034(3) Uani 1.00 d
C(51) C 0.705(1) 0.1386(4) 0.1891(4) 0.031(3) Uani 1.00 d
C(52) C 0.787(1) 0.1551(4) 0.1493(5) 0.031(3) Uani 1.00 d
C(53) C 0.826(1) 0.1213(5) 0.1110(4) 0.036(3) Uani 1.00 d
C(54) C 0.781(1) 0.0703(5) 0.1158(5) 0.039(3) Uani 1.00 d
C(55) C 0.701(1) 0.0513(4) 0.1546(4) 0.033(3) Uani 1.00 d
C(56) C 0.660(1) 0.0866(4) 0.1941(4) 0.027(3) Uani 1.00 d
C(57) C 0.439(1) -0.0578(4) 0.3399(5) 0.037(3) Uani 1.00 d
C(58) C 0.420(1) -0.1092(4) 0.3671(5) 0.043(4) Uani 1.00 d
C(59) C 0.385(1) -0.0633(5) 0.2845(5) 0.048(4) Uani 1.00 d
C(60) C 0.592(1) -0.0464(5) 0.3373(5) 0.044(4) Uani 1.00 d
C(61) C 0.139(1) 0.0045(4) 0.4824(4) 0.037(3) Uani 1.00 d
C(62) C 0.031(1) -0.0339(5) 0.4669(5) 0.054(4) Uani 1.00 d
C(63) C 0.072(1) 0.0514(4) 0.5032(5) 0.040(4) Uani 1.00 d
C(64) C 0.228(1) -0.0174(5) 0.5228(5) 0.048(4) Uani 1.00 d
C(65) C 0.909(1) 0.1361(5) 0.0673(5) 0.045(3) Uani 1.00 d
C(66) C 0.830(1) 0.1325(6) 0.0183(5) 0.055(4) Uani 1.00 d
C(67) C 1.034(1) 0.1033(5) 0.0637(6) 0.063(5) Uani 1.00 d
C(68) C 0.955(1) 0.1936(5) 0.0702(5) 0.044(3) Uani 1.00 d
C(69) C 0.652(1) -0.0031(5) 0.1553(5) 0.038(3) Uani 1.00 d
C(70) C 0.702(1) -0.0316(4) 0.2024(5) 0.044(4) Uani 1.00 d
C(71) C 0.703(1) -0.0328(4) 0.1099(5) 0.046(4) Uani 1.00 d
C(72) C 0.499(1) -0.0042(5) 0.1532(5) 0.047(3) Uani 1.00 d
H(1) H 1.2775 0.2866 0.1015 0.0360 Uiso 1.00 calc
H(2) H 1.3211 0.1405 0.1481 0.0347 Uiso 1.00 calc
H(3) H 1.1872 0.1063 0.2132 0.0370 Uiso 1.00 calc
H(4) H 1.0982 0.0950 0.3153 0.0732 Uiso 1.00 calc
H(5) H 1.0153 0.0392 0.2332 0.0409 Uiso 1.00 calc
H(6) H 1.1583 0.0403 0.2544 0.0409 Uiso 1.00 calc
H(7) H 1.0320 -0.0315 0.2827 0.0816 Uiso 1.00 calc
H(8) H 1.0964 -0.0004 0.3259 0.0816 Uiso 1.00 calc
H(9) H 0.8377 -0.0032 0.3001 0.0919 Uiso 1.00 calc
H(10) H 0.9004 -0.0197 0.3508 0.0919 Uiso 1.00 calc
H(11) H 0.7772 0.0585 0.3539 0.0433 Uiso 1.00 calc
H(12) H 0.9179 0.0619 0.3770 0.0433 Uiso 1.00 calc
H(13) H 0.8474 0.0936 0.2809 0.0991 Uiso 1.00 calc
H(14) H 0.7763 0.1389 0.3846 0.0355 Uiso 1.00 calc
H(15) H 0.6619 0.1915 0.4384 0.0331 Uiso 1.00 calc
H(16) H 0.7045 0.3455 0.4320 0.0348 Uiso 1.00 calc
H(17) H 1.2217 0.3593 0.1163 0.0423 Uiso 1.00 calc
H(18) H 1.0971 0.3388 0.0888 0.0423 Uiso 1.00 calc
H(19) H 1.0884 0.3885 0.1205 0.0423 Uiso 1.00 calc
H(20) H 1.1051 0.3314 0.2427 0.0428 Uiso 1.00 calc
H(21) H 1.2214 0.3583 0.2153 0.0428 Uiso 1.00 calc
H(22) H 1.0825 0.3836 0.2164 0.0428 Uiso 1.00 calc
H(23) H 0.8904 0.3457 0.1643 0.0496 Uiso 1.00 calc
H(24) H 0.9149 0.2980 0.1309 0.0496 Uiso 1.00 calc
H(25) H 0.9096 0.2925 0.1890 0.0496 Uiso 1.00 calc
H(26) H 1.3961 0.1236 0.0711 0.0470 Uiso 1.00 calc
H(27) H 1.5265 0.1437 0.0474 0.0470 Uiso 1.00 calc
H(28) H 1.5115 0.1415 0.1054 0.0470 Uiso 1.00 calc
H(29) H 1.3026 0.2443 0.0240 0.0506 Uiso 1.00 calc
H(30) H 1.3974 0.2058 -0.0019 0.0506 Uiso 1.00 calc
H(31) H 1.2671 0.1866 0.0225 0.0506 Uiso 1.00 calc
H(32) H 1.5710 0.2328 0.1110 0.0490 Uiso 1.00 calc
H(33) H 1.5862 0.2350 0.0531 0.0490 Uiso 1.00 calc
H(34) H 1.4948 0.2737 0.0803 0.0490 Uiso 1.00 calc
H(35) H 0.4582 0.2311 0.5323 0.0444 Uiso 1.00 calc
H(36) H 0.4661 0.2080 0.4787 0.0444 Uiso 1.00 calc
H(37) H 0.5869 0.2043 0.5145 0.0444 Uiso 1.00 calc
H(38) H 0.4895 0.3449 0.4598 0.0366 Uiso 1.00 calc
H(39) H 0.4080 0.2986 0.4406 0.0366 Uiso 1.00 calc
H(40) H 0.3940 0.3165 0.4959 0.0366 Uiso 1.00 calc
H(41) H 0.7210 0.2826 0.5368 0.0490 Uiso 1.00 calc
H(42) H 0.6783 0.3357 0.5164 0.0490 Uiso 1.00 calc
H(43) H 0.5916 0.3080 0.5561 0.0490 Uiso 1.00 calc
H(44) H 1.0591 0.3487 0.3899 0.0338 Uiso 1.00 calc
H(45) H 1.0577 0.3227 0.3375 0.0338 Uiso 1.00 calc
H(46) H 1.0717 0.3816 0.3416 0.0338 Uiso 1.00 calc
H(47) H 0.8802 0.3959 0.2858 0.0438 Uiso 1.00 calc
H(48) H 0.8522 0.3381 0.2791 0.0438 Uiso 1.00 calc
H(49) H 0.7406 0.3742 0.2976 0.0438 Uiso 1.00 calc
H(50) H 0.8671 0.4012 0.4185 0.0507 Uiso 1.00 calc
H(51) H 0.8876 0.4346 0.3710 0.0507 Uiso 1.00 calc
H(52) H 0.7488 0.4122 0.3829 0.0507 Uiso 1.00 calc
H(53) H 0.2800 -0.0558 0.4220 0.0375 Uiso 1.00 calc
H(54) H 0.1931 0.0938 0.4342 0.0324 Uiso 1.00 calc
H(55) H 0.2798 0.1544 0.3779 0.0310 Uiso 1.00 calc
H(56) H 0.3309 0.2043 0.2784 0.0478 Uiso 1.00 calc
H(57) H 0.2468 0.2318 0.3541 0.0372 Uiso 1.00 calc
H(58) H 0.3885 0.2386 0.3756 0.0372 Uiso 1.00 calc
H(59) H 0.2810 0.2972 0.2956 0.0647 Uiso 1.00 calc
H(60) H 0.3201 0.3195 0.3476 0.0647 Uiso 1.00 calc
H(61) H 0.4727 0.3415 0.2862 0.0665 Uiso 1.00 calc
H(62) H 0.5387 0.3107 0.3293 0.0665 Uiso 1.00 calc
H(63) H 0.4773 0.2704 0.2335 0.0478 Uiso 1.00 calc
H(64) H 0.6197 0.2775 0.2542 0.0478 Uiso 1.00 calc
H(65) H 0.5820 0.2156 0.3147 0.0533 Uiso 1.00 calc
H(66) H 0.6897 0.2116 0.2180 0.0393 Uiso 1.00 calc
H(67) H 0.8194 0.1900 0.1480 0.0374 Uiso 1.00 calc
H(68) H 0.8081 0.0446 0.0905 0.0469 Uiso 1.00 calc
H(69) H 0.3264 -0.1170 0.3690 0.0485 Uiso 1.00 calc
H(70) H 0.4645 -0.1360 0.3515 0.0485 Uiso 1.00 calc
H(71) H 0.4504 -0.1064 0.4018 0.0485 Uiso 1.00 calc
H(72) H 0.2975 -0.0698 0.2836 0.0614 Uiso 1.00 calc
H(73) H 0.4055 -0.0317 0.2658 0.0614 Uiso 1.00 calc
H(74) H 0.4355 -0.0898 0.2672 0.0614 Uiso 1.00 calc
H(75) H 0.6399 -0.0720 0.3206 0.0629 Uiso 1.00 calc
H(76) H 0.6086 -0.0140 0.3196 0.0629 Uiso 1.00 calc
H(77) H 0.6285 -0.0417 0.3706 0.0629 Uiso 1.00 calc
H(78) H -0.0295 -0.0446 0.4939 0.0805 Uiso 1.00 calc
H(79) H -0.0298 -0.0212 0.4403 0.0805 Uiso 1.00 calc
H(80) H 0.0638 -0.0665 0.4529 0.0805 Uiso 1.00 calc
H(81) H 0.1355 0.0765 0.5127 0.0516 Uiso 1.00 calc
H(82) H 0.0161 0.0655 0.4777 0.0516 Uiso 1.00 calc
H(83) H 0.0198 0.0424 0.5314 0.0516 Uiso 1.00 calc
H(84) H 0.1791 -0.0262 0.5518 0.0597 Uiso 1.00 calc
H(85) H 0.2755 -0.0461 0.5109 0.0597 Uiso 1.00 calc
H(86) H 0.2942 0.0082 0.5332 0.0597 Uiso 1.00 calc
H(87) H 0.7537 0.1565 0.0193 0.0630 Uiso 1.00 calc
H(88) H 0.8813 0.1424 -0.0101 0.0630 Uiso 1.00 calc
H(89) H 0.7953 0.0997 0.0138 0.0630 Uiso 1.00 calc
H(90) H 1.0162 0.0694 0.0604 0.0681 Uiso 1.00 calc
H(91) H 1.0914 0.1151 0.0367 0.0681 Uiso 1.00 calc
H(92) H 1.0886 0.1084 0.0946 0.0681 Uiso 1.00 calc
H(93) H 1.0052 0.2004 0.0996 0.0524 Uiso 1.00 calc
H(94) H 1.0072 0.2029 0.0413 0.0524 Uiso 1.00 calc
H(95) H 0.8790 0.2167 0.0705 0.0524 Uiso 1.00 calc
H(96) H 0.6694 -0.0139 0.2319 0.0520 Uiso 1.00 calc
H(97) H 0.6642 -0.0652 0.2027 0.0520 Uiso 1.00 calc
H(98) H 0.7935 -0.0332 0.2033 0.0520 Uiso 1.00 calc
H(99) H 0.6720 -0.0673 0.1108 0.0504 Uiso 1.00 calc
H(100) H 0.6798 -0.0170 0.0801 0.0504 Uiso 1.00 calc
H(101) H 0.8008 -0.0350 0.1114 0.0504 Uiso 1.00 calc
H(102) H 0.4611 0.0139 0.1808 0.0516 Uiso 1.00 calc
H(103) H 0.4690 0.0109 0.1226 0.0516 Uiso 1.00 calc
H(104) H 0.4671 -0.0389 0.1543 0.0516 Uiso 1.00 calc
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Ni Ni 0.339 1.112
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) Ni(1) O(2) 86.1(3) yes
O(1) Ni(1) N(1) 94.3(3) yes
O(1) Ni(1) N(2) 174.0(4) yes
O(2) Ni(1) N(1) 173.6(4) yes
O(2) Ni(1) N(2) 94.0(3) yes
N(1) Ni(1) N(2) 86.3(4) yes
O(3) Ni(2) O(4) 85.6(3) yes
O(3) Ni(2) N(3) 94.3(4) yes
O(3) Ni(2) N(4) 174.1(4) yes
O(4) Ni(2) N(3) 174.8(4) yes
O(4) Ni(2) N(4) 94.2(4) yes
N(3) Ni(2) N(4) 86.5(4) yes
Ni(1) O(1) C(1) 128.7(6) yes
Ni(1) O(2) C(20) 128.7(6) yes
Ni(2) O(3) C(37) 129.0(7) yes
Ni(2) O(4) C(56) 128.2(7) yes
C(73) O(5) C(74) 77.4(10) yes
Ni(1) N(1) C(7) 127.3(7) yes
Ni(1) N(1) C(8) 114.8(7) yes
C(7) N(1) C(8) 117.6(9) yes
Ni(1) N(2) C(13) 110.7(7) yes
Ni(1) N(2) C(14) 125.4(7) yes
C(13) N(2) C(14) 123.8(10) yes
Ni(2) N(3) C(43) 125.0(8) yes
Ni(2) N(3) C(44) 111.3(7) yes
C(43) N(3) C(44) 123.4(10) yes
Ni(2) N(4) C(49) 113.5(7) yes
Ni(2) N(4) C(50) 125.8(8) yes
C(49) N(4) C(50) 120.3(10) yes
O(1) C(1) C(2) 120.7(9) yes
O(1) C(1) C(6) 121.3(9) yes
C(2) C(1) C(6) 117.9(10) yes
C(1) C(2) C(3) 117.8(10) yes
C(1) C(2) C(21) 119.2(9) yes
C(3) C(2) C(21) 123.0(10) yes
C(2) C(3) C(4) 126(1) yes
C(3) C(4) C(5) 115.9(10) yes
C(3) C(4) C(25) 120.7(10) yes
C(5) C(4) C(25) 123.4(10) yes
C(4) C(5) C(6) 121.9(10) yes
C(1) C(6) C(5) 120.0(10) yes
C(1) C(6) C(7) 122.5(10) yes
C(5) C(6) C(7) 117.5(9) yes
N(1) C(7) C(6) 124.8(9) yes
N(1) C(8) C(9) 122(1) yes
N(1) C(8) C(13) 107(1) yes
C(9) C(8) C(13) 117(1) yes
C(8) C(9) C(10) 111(1) yes
C(9) C(10) C(11) 116(1) yes
C(10) C(11) C(12) 117(1) yes
C(11) C(12) C(13) 110(1) yes
N(2) C(13) C(8) 111(1) yes
N(2) C(13) C(12) 117(1) yes
C(8) C(13) C(12) 117(1) yes
N(2) C(14) C(15) 127(1) yes
C(14) C(15) C(16) 118.3(9) yes
C(14) C(15) C(20) 121.1(10) yes
C(16) C(15) C(20) 120.7(10) yes
C(15) C(16) C(17) 121.8(9) yes
C(16) C(17) C(18) 117.2(9) yes
C(16) C(17) C(29) 122.8(10) yes
C(18) C(17) C(29) 119.9(9) yes
C(17) C(18) C(19) 124.1(9) yes
C(18) C(19) C(20) 117.4(9) yes
C(18) C(19) C(33) 121.6(9) yes
C(20) C(19) C(33) 120.9(9) yes
O(2) C(20) C(15) 122.7(9) yes
O(2) C(20) C(19) 118.9(9) yes
C(15) C(20) C(19) 118.5(9) yes
C(2) C(21) C(22) 110.4(9) yes
C(2) C(21) C(23) 111.4(9) yes
C(2) C(21) C(24) 109.1(9) yes
C(22) C(21) C(23) 109.8(9) yes
C(22) C(21) C(24) 106(1) yes
C(23) C(21) C(24) 109(1) yes
C(4) C(25) C(26) 111.9(9) yes
C(4) C(25) C(27) 110.2(9) yes
C(4) C(25) C(28) 109.5(9) yes
C(26) C(25) C(27) 107.2(10) yes
C(26) C(25) C(28) 108.5(9) yes
C(27) C(25) C(28) 109.5(10) yes
C(17) C(29) C(30) 112.7(9) yes
C(17) C(29) C(31) 110.1(9) yes
C(17) C(29) C(32) 109.5(9) yes
C(30) C(29) C(31) 108.7(9) yes
C(30) C(29) C(32) 108.0(9) yes
C(31) C(29) C(32) 107.8(9) yes
C(19) C(33) C(34) 109.0(9) yes
C(19) C(33) C(35) 111.6(10) yes
C(19) C(33) C(36) 111.5(9) yes
C(34) C(33) C(35) 109.5(10) yes
C(34) C(33) C(36) 106(1) yes
C(35) C(33) C(36) 108.2(10) yes
O(3) C(37) C(38) 120.8(10) yes
O(3) C(37) C(42) 122(1) yes
C(38) C(37) C(42) 116(1) yes
C(37) C(38) C(39) 118.5(10) yes
C(37) C(38) C(57) 120(1) yes
C(39) C(38) C(57) 120(1) yes
C(38) C(39) C(40) 123.8(9) yes
C(39) C(40) C(41) 117(1) yes
C(39) C(40) C(61) 118.9(9) yes
C(41) C(40) C(61) 123(1) yes
C(40) C(41) C(42) 119(1) yes
C(37) C(42) C(41) 123(1) yes
C(37) C(42) C(43) 119(1) yes
C(41) C(42) C(43) 116(1) yes
N(3) C(43) C(42) 128.0(10) yes
N(3) C(44) C(45) 117.8(10) yes
N(3) C(44) C(49) 107.3(9) yes
C(45) C(44) C(49) 112(1) yes
C(44) C(45) C(46) 110(1) yes
C(45) C(46) C(47) 112(1) yes
C(46) C(47) C(48) 114(1) yes
C(47) C(48) C(49) 109.6(10) yes
N(4) C(49) C(44) 104.9(9) yes
N(4) C(49) C(48) 119(1) yes
C(44) C(49) C(48) 113.3(9) yes
N(4) C(50) C(51) 127(1) yes
C(50) C(51) C(52) 117(1) yes
C(50) C(51) C(56) 119(1) yes
C(52) C(51) C(56) 123(1) yes
C(51) C(52) C(53) 120(1) yes
C(52) C(53) C(54) 116(1) yes
C(52) C(53) C(65) 123(1) yes
C(54) C(53) C(65) 119(1) yes
C(53) C(54) C(55) 125(1) yes
C(54) C(55) C(56) 118(1) yes
C(54) C(55) C(69) 122(1) yes
C(56) C(55) C(69) 119(1) yes
O(4) C(56) C(51) 123.3(10) yes
O(4) C(56) C(55) 120(1) yes
C(51) C(56) C(55) 115(1) yes
C(38) C(57) C(58) 113(1) yes
C(38) C(57) C(59) 108.7(9) yes
C(38) C(57) C(60) 109(1) yes
C(58) C(57) C(59) 108.4(10) yes
C(58) C(57) C(60) 107.9(10) yes
C(59) C(57) C(60) 108(1) yes
C(40) C(61) C(62) 108.8(10) yes
C(40) C(61) C(63) 110.6(9) yes
C(40) C(61) C(64) 109(1) yes
C(62) C(61) C(63) 107(1) yes
C(62) C(61) C(64) 111(1) yes
C(63) C(61) C(64) 108(1) yes
C(53) C(65) C(66) 110.8(9) yes
C(53) C(65) C(67) 111(1) yes
C(53) C(65) C(68) 112(1) yes
C(66) C(65) C(67) 110(1) yes
C(66) C(65) C(68) 104(1) yes
C(67) C(65) C(68) 107.2(9) yes
C(55) C(69) C(70) 111.0(10) yes
C(55) C(69) C(71) 111(1) yes
C(55) C(69) C(72) 110.4(10) yes
C(70) C(69) C(71) 106.7(9) yes
C(70) C(69) C(72) 110(1) yes
C(71) C(69) C(72) 107(1) yes
O(5) C(74) O(6) 125(1) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ni(1) O(1) 1.851(7) yes
Ni(1) O(2) 1.860(7) yes
Ni(1) N(1) 1.854(8) yes
Ni(1) N(2) 1.868(9) yes
Ni(2) O(3) 1.854(7) yes
Ni(2) O(4) 1.847(7) yes
Ni(2) N(3) 1.847(9) yes
Ni(2) N(4) 1.853(9) yes
O(1) C(1) 1.34(1) yes
O(2) C(20) 1.31(1) yes
O(3) C(37) 1.30(1) yes
O(4) C(56) 1.28(1) yes
O(5) C(73) 1.35(2) yes
O(5) C(74) 1.70(2) yes
O(6) C(74) 1.53(2) yes
N(1) C(7) 1.31(1) yes
N(1) C(8) 1.47(1) yes
N(2) C(13) 1.49(1) yes
N(2) C(14) 1.27(1) yes
N(3) C(43) 1.28(1) yes
N(3) C(44) 1.47(1) yes
N(4) C(49) 1.48(1) yes
N(4) C(50) 1.26(1) yes
C(1) C(2) 1.44(1) yes
C(1) C(6) 1.43(1) yes
C(2) C(3) 1.36(1) yes
C(2) C(21) 1.54(1) yes
C(3) C(4) 1.41(1) yes
C(4) C(5) 1.39(1) yes
C(4) C(25) 1.51(1) yes
C(5) C(6) 1.41(1) yes
C(6) C(7) 1.43(1) yes
C(8) C(9) 1.48(2) yes
C(8) C(13) 1.44(2) yes
C(9) C(10) 1.50(2) yes
C(10) C(11) 1.42(2) yes
C(11) C(12) 1.52(2) yes
C(12) C(13) 1.50(2) yes
C(14) C(15) 1.42(1) yes
C(15) C(16) 1.43(1) yes
C(15) C(20) 1.41(1) yes
C(16) C(17) 1.37(1) yes
C(17) C(18) 1.42(1) yes
C(17) C(29) 1.51(1) yes
C(18) C(19) 1.40(1) yes
C(19) C(20) 1.45(1) yes
C(19) C(33) 1.53(1) yes
C(21) C(22) 1.52(2) yes
C(21) C(23) 1.54(2) yes
C(21) C(24) 1.54(1) yes
C(25) C(26) 1.55(2) yes
C(25) C(27) 1.51(2) yes
C(25) C(28) 1.53(2) yes
C(29) C(30) 1.53(1) yes
C(29) C(31) 1.56(1) yes
C(29) C(32) 1.53(1) yes
C(33) C(34) 1.55(2) yes
C(33) C(35) 1.53(2) yes
C(33) C(36) 1.52(1) yes
C(37) C(38) 1.44(1) yes
C(37) C(42) 1.40(2) yes
C(38) C(39) 1.40(2) yes
C(38) C(57) 1.52(1) yes
C(39) C(40) 1.42(1) yes
C(40) C(41) 1.36(1) yes
C(40) C(61) 1.58(2) yes
C(41) C(42) 1.42(1) yes
C(42) C(43) 1.45(1) yes
C(44) C(45) 1.55(2) yes
C(44) C(49) 1.50(2) yes
C(45) C(46) 1.53(2) yes
C(46) C(47) 1.49(2) yes
C(47) C(48) 1.53(2) yes
C(48) C(49) 1.52(1) yes
C(50) C(51) 1.42(1) yes
C(51) C(52) 1.41(2) yes
C(51) C(56) 1.44(1) yes
C(52) C(53) 1.40(2) yes
C(53) C(54) 1.41(2) yes
C(53) C(65) 1.49(2) yes
C(54) C(55) 1.40(2) yes
C(55) C(56) 1.46(1) yes
C(55) C(69) 1.51(2) yes
C(57) C(58) 1.54(2) yes
C(57) C(59) 1.58(2) yes
C(57) C(60) 1.58(2) yes
C(61) C(62) 1.54(2) yes
C(61) C(63) 1.51(2) yes
C(61) C(64) 1.51(2) yes
C(65) C(66) 1.53(2) yes
C(65) C(67) 1.53(2) yes
C(65) C(68) 1.58(2) yes
C(69) C(70) 1.54(2) yes
C(69) C(71) 1.52(2) yes
C(69) C(72) 1.55(2) yes
