#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/10/4321023.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_4321023
loop_
_publ_author_name
'Zengmin Li'
'Chet Jablonski'
_publ_section_title
;
 Synthesis, Characterization, and Structure of Macrocyclic Mono- and
 C2-Symmetric, Binuclear Nickel Calixsalen Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2456
_journal_page_last               2461
_journal_paper_doi               10.1021/ic990935k
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C58 H74.5 N4 Ni O4.25'
_chemical_formula_weight         954.45
_space_group_IT_number           144
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      144
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_cell_angle_alpha                90.0000(8)
_cell_angle_beta                 90.0000(5)
_cell_angle_gamma                120.00000(10)
_cell_formula_units_Z            3
_cell_length_a                   18.2566(2)
_cell_length_b                   18.2566(2)
_cell_length_c                   15.9244(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     4596.57(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_publication_material
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_refinement
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_solution
;
SHELXS86 (Sheldrick, 1985)
;
_diffrn_ambient_temperature      213.2
_diffrn_measurement_device       'Siemens P4 / SMART CCD'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.08348
_diffrn_reflns_av_sigmaI/netI    0.156
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       20
_diffrn_reflns_number            48854
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.29
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_T_max  0.934761
_exptl_absorpt_correction_T_min  0.826849
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.034
_exptl_crystal_density_meas      ?
_exptl_crystal_description       multifacet
_exptl_crystal_F_000             1537.50
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.67
_refine_diff_density_min         0.37
_refine_ls_extinction_coef       0.00000038(5)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.027
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     608
_refine_ls_number_reflns         4162
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0570
_refine_ls_wR_factor_ref         0.0490
_reflns_number_gt                4162
_reflns_number_total             6852
_reflns_threshold_expression     I>1.50σ(I)
_cod_data_source_file            ic990935k_1.cif
_cod_data_source_block           '_Template_texray.inf'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4596.57(8)
_cod_original_sg_symbol_H-M      'P 31       '
_cod_original_formula_sum        'C58 H74.50 N4 O4.25 Ni '
_cod_database_code               4321023
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -y,   +x-y, 1/3+z'
'   -x+y,   -x, 2/3+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Ni(1) 0.56510(5) 0.01225(5) 0.0590 0.0494(3) 1.000 . Uani d ?
O(1) 0.4555(2) 0.0411(3) 0.1027(3) 0.0509(13) 1.000 . Uani d ?
O(2) 0.3898(2) 0.5384(2) 0.2322(3) 0.057(1) 1.000 . Uani d ?
O(3) 0.9001(2) 0.1755(3) 0.3071(3) 0.063(2) 1.000 . Uani d ?
O(4) 0.6058(3) 0.0598(3) 0.1636(3) 0.063(2) 1.000 . Uani d ?
O(5) 0.293(2) 0.440(2) 0.868(2) 0.112(7) 0.250 S Uiso d ?
N(1) 0.5354(3) 0.4033(3) 0.2008(3) 0.051(2) 1.000 . Uani d ?
N(2) 0.7376(3) 0.2446(3) 0.2996(3) 0.046(2) 1.000 . Uani d ?
N(3) 0.6722(3) 0.0543(3) 0.0122(3) 0.046(2) 1.000 . Uani d ?
N(4) 0.5253(3) 0.0333(3) 0.0454(3) 0.049(2) 1.000 . Uani d ?
C(1) 0.3973(4) 0.1185(4) 0.0813(4) 0.046(2) 1.000 . Uani d ?
C(2) 0.4000(4) 0.1561(4) 0.0025(4) 0.045(2) 1.000 . Uani d ?
C(3) 0.3434(4) 0.2427(4) 0.0113(4) 0.046(2) 1.000 . Uani d ?
C(4) 0.2851(3) 0.2920(4) 0.0480(4) 0.046(2) 1.000 . Uani d ?
C(5) 0.2760(3) 0.2515(4) 0.1193(4) 0.046(2) 1.000 . Uani d ?
C(6) 0.3271(4) 0.1662(4) 0.1362(4) 0.049(2) 1.000 . Uani d ?
C(7) 0.2370(3) 0.3875(4) 0.0411(4) 0.048(2) 1.000 . Uani d ?
C(8) 0.2775(4) 0.4285(3) 0.0918(4) 0.042(2) 1.000 . Uani d ?
C(9) 0.3629(4) 0.3873(3) 0.1054(4) 0.047(2) 1.000 . Uani d ?
C(10) 0.4020(3) 0.4228(4) 0.1507(4) 0.043(2) 1.000 . Uani d ?
C(11) 0.3527(4) 0.5044(4) 0.1853(4) 0.047(2) 1.000 . Uani d ?
C(12) 0.2648(4) 0.5489(4) 0.1732(4) 0.045(2) 1.000 . Uani d ?
C(13) 0.2313(3) 0.5085(4) 0.1269(4) 0.047(2) 1.000 . Uani d ?
C(14) 0.4938(4) 0.3754(4) 0.1609(4) 0.052(2) 1.000 . Uani d ?
C(15) 0.6276(4) 0.3466(4) 0.2058(4) 0.053(2) 1.000 . Uani d ?
C(16) 0.6719(4) 0.3963(5) 0.1796(4) 0.067(3) 1.000 . Uani d ?
C(17) 0.6554(4) 0.4665(5) 0.2407(6) 0.082(3) 1.000 . Uani d ?
C(18) 0.6823(4) 0.4304(4) 0.3279(6) 0.079(3) 1.000 . Uani d ?
C(19) 0.6372(4) 0.3836(4) 0.3569(4) 0.064(2) 1.000 . Uani d ?
C(20) 0.6507(4) 0.3149(4) 0.2958(4) 0.050(2) 1.000 . Uani d ?
C(21) 0.7496(4) 0.1692(4) 0.3011(4) 0.049(2) 1.000 . Uani d ?
C(22) 0.8332(4) 0.0937(4) 0.3057(4) 0.047(2) 1.000 . Uani d ?
C(23) 0.9063(4) 0.0989(4) 0.3088(4) 0.051(2) 1.000 . Uani d ?
C(24) 0.9855(4) 0.0249(4) 0.3128(5) 0.064(2) 1.000 . Uani d ?
C(25) 0.9859(4) 0.0521(4) 0.3122(4) 0.059(2) 1.000 . Uani d ?
C(26) 0.9136(4) 0.0585(4) 0.3090(4) 0.049(2) 1.000 . Uani d ?
C(27) 0.8380(4) 0.0148(4) 0.3049(4) 0.051(2) 1.000 . Uani d ?
C(28) 0.9188(4) 0.1452(4) 0.3064(5) 0.063(2) 1.000 . Uani d ?
C(29) 0.8432(4) 0.1404(4) 0.2623(4) 0.048(2) 1.000 . Uani d ?
C(30) 0.8303(4) 0.1243(3) 0.1795(4) 0.047(2) 1.000 . Uani d ?
C(31) 0.7504(4) 0.1014(4) 0.1419(4) 0.047(2) 1.000 . Uani d ?
C(32) 0.6820(4) 0.0940(4) 0.1925(4) 0.055(2) 1.000 . Uani d ?
C(33) 0.7008(4) 0.1215(5) 0.2784(5) 0.070(3) 1.000 . Uani d ?
C(34) 0.7799(5) 0.1426(4) 0.3089(4) 0.069(2) 1.000 . Uani d ?
C(35) 0.7410(4) 0.0830(3) 0.0551(4) 0.043(2) 1.000 . Uani d ?
C(36) 0.6722(4) 0.0342(4) 0.0792(4) 0.049(2) 1.000 . Uani d ?
C(37) 0.7426(4) 0.1002(4) 0.1319(4) 0.067(2) 1.000 . Uani d ?
C(38) 0.7304(5) 0.0721(4) 0.2225(5) 0.071(3) 1.000 . Uani d ?
C(39) 0.6434(5) 0.0527(4) 0.2556(5) 0.073(3) 1.000 . Uani d ?
C(40) 0.5716(4) 0.0138(4) 0.2007(4) 0.058(2) 1.000 . Uani d ?
C(41) 0.5862(4) 0.0182(4) 0.1129(4) 0.049(2) 1.000 . Uani d ?
C(42) 0.4583(4) 0.1071(4) 0.0607(4) 0.046(2) 1.000 . Uani d ?
C(43) 0.3081(4) 0.1237(4) 0.2094(4) 0.065(2) 1.000 . Uani d ?
C(44) 0.3020(5) 0.0486(5) 0.1751(6) 0.089(3) 1.000 . Uani d ?
C(45) 0.3798(5) 0.0901(6) 0.2736(5) 0.100(3) 1.000 . Uani d ?
C(46) 0.2242(5) 0.1842(5) 0.2540(5) 0.086(3) 1.000 . Uani d ?
C(47) 0.2097(4) 0.6390(4) 0.2092(4) 0.055(2) 1.000 . Uani d ?
C(48) 0.2390(5) 0.6987(4) 0.1732(5) 0.074(3) 1.000 . Uani d ?
C(49) 0.1158(4) 0.6750(4) 0.1859(5) 0.085(3) 1.000 . Uani d ?
C(50) 0.2165(4) 0.6375(4) 0.3053(5) 0.068(2) 1.000 . Uani d ?
C(51) 1.0693(4) 0.0280(5) 0.3155(7) 0.092(3) 1.000 . Uani d ?
C(52) 1.0730(5) 0.0715(7) 0.2340(8) 0.125(4) 1.000 . Uani d ?
C(53) 1.1467(5) 0.0622(6) 0.3180(9) 0.143(4) 1.000 . Uani d ?
C(54) 1.0699(5) 0.0751(6) 0.3950(7) 0.124(4) 1.000 . Uani d ?
C(55) 0.6340(6) 0.1198(8) 0.3376(6) 0.116(4) 1.000 . Uani d ?
C(56) 0.5856(8) 0.1555(9) 0.2963(7) 0.159(6) 1.000 . Uani d ?
C(57) 0.6739(6) 0.1721(10) 0.4173(7) 0.192(6) 1.000 . Uani d ?
C(58) 0.5704(6) 0.0228(9) 0.3585(7) 0.144(5) 1.000 . Uani d ?
H(1) 0.3416 0.2657 0.0684 0.054 1.000 . Uiso c ?
H(2) 0.2329 0.2823 0.1711 0.054 1.000 . Uiso c ?
H(3) 0.2402 0.3982 0.0145 0.057 1.000 . Uiso c ?
H(4) 0.1817 0.4058 0.0680 0.057 1.000 . Uiso c ?
H(5) 0.3922 0.3387 0.0827 0.053 1.000 . Uiso c ?
H(6) 0.1810 0.5376 0.1188 0.059 1.000 . Uiso c ?
H(7) 0.5235 0.3123 0.1307 0.064 1.000 . Uiso c ?
H(8) 0.6398 0.2982 0.1689 0.063 1.000 . Uiso c ?
H(9) 0.6583 0.4101 0.1108 0.082 1.000 . Uiso c ?
H(10) 0.7328 0.3460 0.1735 0.082 1.000 . Uiso c ?
H(11) 0.5898 0.5075 0.2380 0.106 1.000 . Uiso c ?
H(12) 0.6910 0.4936 0.2323 0.106 1.000 . Uiso c ?
H(13) 0.6846 0.4717 0.3660 0.097 1.000 . Uiso c ?
H(14) 0.7372 0.4076 0.3256 0.097 1.000 . Uiso c ?
H(15) 0.6567 0.3532 0.4143 0.080 1.000 . Uiso c ?
H(16) 0.5736 0.4265 0.3512 0.080 1.000 . Uiso c ?
H(17) 0.6222 0.2995 0.3088 0.057 1.000 . Uiso c ?
H(18) 0.7083 0.1516 0.2956 0.059 1.000 . Uiso c ?
H(19) 1.0499 0.1079 0.3186 0.065 1.000 . Uiso c ?
H(20) 0.7891 0.0133 0.3024 0.059 1.000 . Uiso c ?
H(21) 0.9583 0.1714 0.2788 0.069 1.000 . Uiso c ?
H(22) 0.9182 0.1699 0.3723 0.069 1.000 . Uiso c ?
H(23) 0.8737 0.1253 0.1371 0.055 1.000 . Uiso c ?
H(24) 0.7985 0.1626 0.3686 0.090 1.000 . Uiso c ?
H(25) 0.7868 0.0928 0.0230 0.057 1.000 . Uiso c ?
H(26) 0.6728 0.0241 0.0791 0.059 1.000 . Uiso c ?
H(27) 0.7874 0.1003 0.1149 0.084 1.000 . Uiso c ?
H(28) 0.7348 0.1504 0.1294 0.084 1.000 . Uiso c ?
H(29) 0.7201 0.0232 0.2320 0.078 1.000 . Uiso c ?
H(30) 0.7761 0.1094 0.2610 0.078 1.000 . Uiso c ?
H(31) 0.6290 0.0275 0.3071 0.084 1.000 . Uiso c ?
H(32) 0.6470 0.1085 0.2464 0.084 1.000 . Uiso c ?
H(33) 0.5754 0.0712 0.1998 0.072 1.000 . Uiso c ?
H(34) 0.5180 0.0293 0.2301 0.072 1.000 . Uiso c ?
H(35) 0.5808 0.0716 0.1147 0.059 1.000 . Uiso c ?
H(36) 0.4334 0.1366 0.1240 0.058 1.000 . Uiso c ?
H(37) 0.3473 0.0072 0.1372 0.109 1.000 . Uiso c ?
H(38) 0.2808 0.0281 0.2257 0.109 1.000 . Uiso c ?
H(39) 0.2452 0.0826 0.1439 0.109 1.000 . Uiso c ?
H(40) 0.3711 0.0959 0.3222 0.109 1.000 . Uiso c ?
H(41) 0.4141 0.0742 0.2404 0.109 1.000 . Uiso c ?
H(42) 0.3867 0.1503 0.2822 0.109 1.000 . Uiso c ?
H(43) 0.1881 0.1959 0.2003 0.111 1.000 . Uiso c ?
H(44) 0.2330 0.2225 0.2697 0.111 1.000 . Uiso c ?
H(45) 0.2264 0.1752 0.3180 0.111 1.000 . Uiso c ?
H(46) 0.4484 0.5167 0.2312 0.068 1.000 . Uiso c ?
H(47) 0.3043 0.6812 0.1908 0.093 1.000 . Uiso c ?
H(48) 0.2063 0.7661 0.2090 0.093 1.000 . Uiso c ?
H(49) 0.2364 0.7010 0.1105 0.093 1.000 . Uiso c ?
H(50) 0.1132 0.6630 0.1288 0.093 1.000 . Uiso c ?
H(51) 0.0904 0.6440 0.2227 0.093 1.000 . Uiso c ?
H(52) 0.0878 0.7274 0.2050 0.093 1.000 . Uiso c ?
H(53) 0.1917 0.6151 0.3285 0.073 1.000 . Uiso c ?
H(54) 0.1764 0.6902 0.3195 0.073 1.000 . Uiso c ?
H(55) 0.2822 0.6103 0.3343 0.073 1.000 . Uiso c ?
H(56) 0.8341 0.2314 0.3090 0.076 1.000 . Uiso c ?
H(57) 1.0235 0.0882 0.1983 0.153 1.000 . Uiso c ?
H(58) 1.1214 0.0337 0.1992 0.153 1.000 . Uiso c ?
H(59) 1.0768 0.1207 0.2442 0.153 1.000 . Uiso c ?
H(60) 1.1332 0.0998 0.2860 0.172 1.000 . Uiso c ?
H(61) 1.1923 0.0615 0.2843 0.172 1.000 . Uiso c ?
H(62) 1.1635 0.0798 0.3695 0.172 1.000 . Uiso c ?
H(63) 1.0679 0.0455 0.4401 0.157 1.000 . Uiso c ?
H(64) 1.0206 0.1306 0.3918 0.157 1.000 . Uiso c ?
H(65) 1.1187 0.0800 0.3928 0.157 1.000 . Uiso c ?
H(66) 0.5440 0.1126 0.2600 0.191 1.000 . Uiso c ?
H(67) 0.6245 0.2015 0.2585 0.191 1.000 . Uiso c ?
H(68) 0.5637 0.1741 0.3348 0.191 1.000 . Uiso c ?
H(69) 0.6476 0.1365 0.4613 0.223 1.000 . Uiso c ?
H(70) 0.7317 0.1947 0.4147 0.223 1.000 . Uiso c ?
H(71) 0.6601 0.2170 0.4157 0.223 1.000 . Uiso c ?
H(72) 0.5656 0.0196 0.4163 0.198 1.000 . Uiso c ?
H(73) 0.5902 0.0101 0.3351 0.198 1.000 . Uiso c ?
H(74) 0.5168 0.0096 0.3335 0.198 1.000 . Uiso c ?
H(75) 0.2947 0.4161 0.8969 0.137 0.250 S Uiso d ?
H(76) 0.3063 0.4839 0.8947 0.137 0.250 S Uiso d ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 174 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
H 0 223 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N 0 12 0.004 0.003
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O 0 12 0.008 0.006
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Ni 0 3 0.285 1.113
;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_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(1) Ni(1) O(4) 89.0(2) . . . ?
O(1) Ni(1) N(3) 174.0(2) . . . ?
O(1) Ni(1) N(4) 91.3(2) . . . ?
O(4) Ni(1) N(3) 94.3(2) . . . ?
O(4) Ni(1) N(4) 179.1(3) . . . ?
N(3) Ni(1) N(4) 85.4(2) . . . ?
Ni(1) O(1) C(1) 122.8(4) . . . ?
C(11) O(2) H(46) 121.7 . . . no
C(23) O(3) H(56) 115.9 . . . no
Ni(1) O(4) C(32) 129.0(4) . . . ?
H(75) O(5) H(76) 101.6 . . . no
C(14) N(1) C(15) 116.5(6) . . . ?
C(20) N(2) C(21) 118.1(5) . . . ?
Ni(1) N(3) C(35) 124.4(5) . . . ?
Ni(1) N(3) C(36) 114.6(4) . . . ?
C(35) N(3) C(36) 119.6(5) . . . ?
Ni(1) N(4) C(41) 111.4(4) . . . ?
Ni(1) N(4) C(42) 125.9(5) . . . ?
C(41) N(4) C(42) 122.1(5) . . . ?
O(1) C(1) C(2) 122.2(6) . . . ?
O(1) C(1) C(6) 119.4(6) . . . ?
C(2) C(1) C(6) 118.4(6) . . . ?
C(1) C(2) C(3) 119.3(6) . . . ?
C(1) C(2) C(42) 120.9(6) . . . ?
C(3) C(2) C(42) 119.8(6) . . . ?
C(2) C(3) C(4) 121.5(6) . . . ?
C(2) C(3) H(1) 117.8 . . . no
C(4) C(3) H(1) 120.2 . . . no
C(3) C(4) C(5) 117.8(6) . . . ?
C(3) C(4) C(7) 121.3(6) . . . ?
C(5) C(4) C(7) 120.7(6) . . . ?
C(4) C(5) C(6) 123.9(6) . . . ?
C(4) C(5) H(2) 125.9 . . . no
C(6) C(5) H(2) 110.0 . . . no
C(1) C(6) C(5) 117.4(6) . . . ?
C(1) C(6) C(43) 121.1(6) . . . ?
C(5) C(6) C(43) 121.4(6) . . . ?
C(4) C(7) C(8) 112.5(5) . . . ?
C(4) C(7) H(3) 104.8 . . . no
C(4) C(7) H(4) 105.4 . . . no
C(8) C(7) H(3) 108.1 . . . no
C(8) C(7) H(4) 105.6 . . . no
H(3) C(7) H(4) 120.7 . . . no
C(7) C(8) C(9) 120.9(5) . . . ?
C(7) C(8) C(13) 122.8(5) . . . ?
C(9) C(8) C(13) 116.2(6) . . . ?
C(8) C(9) C(10) 122.5(5) . . . ?
C(8) C(9) H(5) 117.0 . . . no
C(10) C(9) H(5) 120.4 . . . no
C(9) C(10) C(11) 119.5(5) . . . ?
C(9) C(10) C(14) 119.2(6) . . . ?
C(11) C(10) C(14) 121.2(6) . . . ?
O(2) C(11) C(10) 120.0(5) . . . ?
O(2) C(11) C(12) 120.1(6) . . . ?
C(10) C(11) C(12) 119.9(6) . . . ?
C(11) C(12) C(13) 116.6(6) . . . ?
C(11) C(12) C(47) 120.8(6) . . . ?
C(13) C(12) C(47) 122.6(6) . . . ?
C(8) C(13) C(12) 125.3(6) . . . ?
C(8) C(13) H(6) 121.5 . . . no
C(12) C(13) H(6) 113.2 . . . no
N(1) C(14) C(10) 123.8(6) . . . ?
N(1) C(14) H(7) 123.4 . . . no
C(10) C(14) H(7) 112.8 . . . no
N(1) C(15) C(16) 108.8(5) . . . ?
N(1) C(15) C(20) 108.6(5) . . . ?
N(1) C(15) H(8) 105.3 . . . no
C(16) C(15) C(20) 110.5(5) . . . ?
C(16) C(15) H(8) 114.5 . . . no
C(20) C(15) H(8) 108.9 . . . no
C(15) C(16) C(17) 112.6(6) . . . ?
C(15) C(16) H(9) 105.9 . . . no
C(15) C(16) H(10) 98.7 . . . no
C(17) C(16) H(9) 120.5 . . . no
C(17) C(16) H(10) 118.8 . . . no
H(9) C(16) H(10) 97.2 . . . no
C(16) C(17) C(18) 109.8(6) . . . ?
C(16) C(17) H(11) 104.5 . . . no
C(16) C(17) H(12) 115.3 . . . no
C(18) C(17) H(11) 110.8 . . . no
C(18) C(17) H(12) 100.9 . . . no
H(11) C(17) H(12) 115.6 . . . no
C(17) C(18) C(19) 112.0(6) . . . ?
C(17) C(18) H(13) 111.3 . . . no
C(17) C(18) H(14) 102.5 . . . no
C(19) C(18) H(13) 118.9 . . . no
C(19) C(18) H(14) 123.9 . . . no
H(13) C(18) H(14) 85.0 . . . no
C(18) C(19) C(20) 111.2(6) . . . ?
C(18) C(19) H(15) 115.5 . . . no
C(18) C(19) H(16) 105.4 . . . no
C(20) C(19) H(15) 104.7 . . . no
C(20) C(19) H(16) 103.2 . . . no
H(15) C(19) H(16) 116.1 . . . no
N(2) C(20) C(15) 110.2(5) . . . ?
N(2) C(20) C(19) 110.9(5) . . . ?
N(2) C(20) H(17) 108.6 . . . no
C(15) C(20) C(19) 113.1(5) . . . ?
C(15) C(20) H(17) 107.3 . . . no
C(19) C(20) H(17) 106.5 . . . no
N(2) C(21) C(22) 123.4(6) . . . ?
N(2) C(21) H(18) 128.1 . . . no
C(22) C(21) H(18) 108.3 . . . no
C(21) C(22) C(23) 121.7(6) . . . ?
C(21) C(22) C(27) 118.0(6) . . . ?
C(23) C(22) C(27) 120.3(6) . . . ?
O(3) C(23) C(22) 119.1(6) . . . ?
O(3) C(23) C(24) 120.7(6) . . . ?
C(22) C(23) C(24) 120.1(7) . . . ?
C(23) C(24) C(25) 116.8(6) . . . ?
C(23) C(24) C(51) 121.7(7) . . . ?
C(25) C(24) C(51) 121.6(7) . . . ?
C(24) C(25) C(26) 123.9(6) . . . ?
C(24) C(25) H(19) 113.4 . . . no
C(26) C(25) H(19) 122.5 . . . no
C(25) C(26) C(27) 117.5(6) . . . ?
C(25) C(26) C(28) 121.2(6) . . . ?
C(27) C(26) C(28) 121.3(6) . . . ?
C(22) C(27) C(26) 121.4(6) . . . ?
C(22) C(27) H(20) 118.4 . . . no
C(26) C(27) H(20) 120.2 . . . no
C(26) C(28) C(29) 111.6(5) . . . ?
C(26) C(28) H(21) 102.2 . . . no
C(26) C(28) H(22) 111.7 . . . no
C(29) C(28) H(21) 108.4 . . . no
C(29) C(28) H(22) 105.2 . . . no
H(21) C(28) H(22) 117.8 . . . no
C(28) C(29) C(30) 121.5(6) . . . ?
C(28) C(29) C(34) 119.9(7) . . . ?
C(30) C(29) C(34) 118.1(6) . . . ?
C(29) C(30) C(31) 121.0(6) . . . ?
C(29) C(30) H(23) 126.0 . . . no
C(31) C(30) H(23) 113.0 . . . no
C(30) C(31) C(32) 120.3(6) . . . ?
C(30) C(31) C(35) 117.6(6) . . . ?
C(32) C(31) C(35) 122.0(6) . . . ?
O(4) C(32) C(31) 121.5(6) . . . ?
O(4) C(32) C(33) 121.3(6) . . . ?
C(31) C(32) C(33) 117.2(6) . . . ?
C(32) C(33) C(34) 117.7(6) . . . ?
C(32) C(33) C(55) 122.1(7) . . . ?
C(34) C(33) C(55) 119.9(7) . . . ?
C(29) C(34) C(33) 124.9(7) . . . ?
C(29) C(34) H(24) 112.2 . . . no
C(33) C(34) H(24) 122.9 . . . no
N(3) C(35) C(31) 126.4(6) . . . ?
N(3) C(35) H(25) 113.1 . . . no
C(31) C(35) H(25) 120.5 . . . no
N(3) C(36) C(37) 116.7(5) . . . ?
N(3) C(36) C(41) 105.0(5) . . . ?
N(3) C(36) H(26) 104.1 . . . no
C(37) C(36) C(41) 109.8(6) . . . ?
C(37) C(36) H(26) 111.6 . . . no
C(41) C(36) H(26) 109.1 . . . no
C(36) C(37) C(38) 109.9(6) . . . ?
C(36) C(37) H(27) 104.9 . . . no
C(36) C(37) H(28) 104.9 . . . no
C(38) C(37) H(27) 106.3 . . . no
C(38) C(37) H(28) 106.6 . . . no
H(27) C(37) H(28) 123.9 . . . no
C(37) C(38) C(39) 111.4(6) . . . ?
C(37) C(38) H(29) 117.0 . . . no
C(37) C(38) H(30) 115.5 . . . no
C(39) C(38) H(29) 92.3 . . . no
C(39) C(38) H(30) 111.5 . . . no
H(29) C(38) H(30) 106.8 . . . no
C(38) C(39) C(40) 111.2(6) . . . ?
C(38) C(39) H(31) 115.3 . . . no
C(38) C(39) H(32) 100.4 . . . no
C(40) C(39) H(31) 101.3 . . . no
C(40) C(39) H(32) 108.6 . . . no
H(31) C(39) H(32) 120.2 . . . no
C(39) C(40) C(41) 108.0(6) . . . ?
C(39) C(40) H(33) 109.2 . . . no
C(39) C(40) H(34) 106.7 . . . no
C(41) C(40) H(33) 106.4 . . . no
C(41) C(40) H(34) 121.0 . . . no
H(33) C(40) H(34) 105.2 . . . no
N(4) C(41) C(36) 103.6(5) . . . ?
N(4) C(41) C(40) 119.9(5) . . . ?
N(4) C(41) H(35) 102.8 . . . no
C(36) C(41) C(40) 111.6(6) . . . ?
C(36) C(41) H(35) 113.7 . . . no
C(40) C(41) H(35) 105.3 . . . no
N(4) C(42) C(2) 122.5(6) . . . ?
N(4) C(42) H(36) 127.1 . . . no
C(2) C(42) H(36) 109.9 . . . no
C(6) C(43) C(44) 108.6(6) . . . ?
C(6) C(43) C(45) 110.3(6) . . . ?
C(6) C(43) C(46) 112.5(6) . . . ?
C(44) C(43) C(45) 108.1(7) . . . ?
C(44) C(43) C(46) 108.3(6) . . . ?
C(45) C(43) C(46) 108.9(7) . . . ?
C(43) C(44) H(37) 119.4 . . . no
C(43) C(44) H(38) 104.6 . . . no
C(43) C(44) H(39) 97.8 . . . no
H(37) C(44) H(38) 120.8 . . . no
H(37) C(44) H(39) 111.5 . . . no
H(38) C(44) H(39) 98.4 . . . no
C(43) C(45) H(40) 122.0 . . . no
C(43) C(45) H(41) 93.8 . . . no
C(43) C(45) H(42) 100.0 . . . no
H(40) C(45) H(41) 144.1 . . . no
H(40) C(45) H(42) 82.4 . . . no
H(41) C(45) H(42) 89.1 . . . no
C(43) C(46) H(43) 94.0 . . . no
C(43) C(46) H(44) 101.5 . . . no
C(43) C(46) H(45) 113.3 . . . no
H(43) C(46) H(44) 116.5 . . . no
H(43) C(46) H(45) 145.2 . . . no
H(44) C(46) H(45) 80.2 . . . no
C(12) C(47) C(48) 110.1(6) . . . ?
C(12) C(47) C(49) 111.0(6) . . . ?
C(12) C(47) C(50) 110.2(5) . . . ?
C(48) C(47) C(49) 108.3(6) . . . ?
C(48) C(47) C(50) 109.2(6) . . . ?
C(49) C(47) C(50) 108.0(6) . . . ?
C(47) C(48) H(47) 113.9 . . . no
C(47) C(48) H(48) 112.1 . . . no
C(47) C(48) H(49) 111.9 . . . no
H(47) C(48) H(48) 95.0 . . . no
H(47) C(48) H(49) 106.7 . . . no
H(48) C(48) H(49) 116.1 . . . no
C(47) C(49) H(50) 107.8 . . . no
C(47) C(49) H(51) 109.1 . . . no
C(47) C(49) H(52) 107.3 . . . no
H(50) C(49) H(51) 108.7 . . . no
H(50) C(49) H(52) 121.0 . . . no
H(51) C(49) H(52) 102.5 . . . no
C(47) C(50) H(53) 113.0 . . . no
C(47) C(50) H(54) 102.4 . . . no
C(47) C(50) H(55) 118.0 . . . no
H(53) C(50) H(54) 93.6 . . . no
H(53) C(50) H(55) 108.6 . . . no
H(54) C(50) H(55) 118.7 . . . no
C(24) C(51) C(52) 107.0(8) . . . ?
C(24) C(51) C(53) 110.7(8) . . . ?
C(24) C(51) C(54) 108.9(8) . . . ?
C(52) C(51) C(53) 108.7(9) . . . ?
C(52) C(51) C(54) 113.1(9) . . . ?
C(53) C(51) C(54) 108.5(9) . . . ?
C(51) C(52) H(57) 112.3 . . . no
C(51) C(52) H(58) 111.7 . . . no
C(51) C(52) H(59) 112.8 . . . no
H(57) C(52) H(58) 104.9 . . . no
H(57) C(52) H(59) 107.3 . . . no
H(58) C(52) H(59) 107.3 . . . no
C(51) C(53) H(60) 108.6 . . . no
C(51) C(53) H(61) 107.3 . . . no
C(51) C(53) H(62) 112.3 . . . no
H(60) C(53) H(61) 103.5 . . . no
H(60) C(53) H(62) 113.1 . . . no
H(61) C(53) H(62) 111.5 . . . no
C(51) C(54) H(63) 107.8 . . . no
C(51) C(54) H(64) 106.4 . . . no
C(51) C(54) H(65) 107.2 . . . no
H(63) C(54) H(64) 111.8 . . . no
H(63) C(54) H(65) 114.0 . . . no
H(64) C(54) H(65) 109.3 . . . no
C(33) C(55) C(56) 111.1(10) . . . ?
C(33) C(55) C(57) 111.9(8) . . . ?
C(33) C(55) C(58) 106.3(9) . . . ?
C(56) C(55) C(57) 107.1(11) . . . ?
C(56) C(55) C(58) 108.4(9) . . . ?
C(57) C(55) C(58) 112.0(11) . . . ?
C(55) C(56) H(66) 108.0 . . . no
C(55) C(56) H(67) 108.0 . . . no
C(55) C(56) H(68) 109.9 . . . no
H(66) C(56) H(67) 105.3 . . . no
H(66) C(56) H(68) 113.9 . . . no
H(67) C(56) H(68) 111.5 . . . no
C(55) C(57) H(69) 106.0 . . . no
C(55) C(57) H(70) 108.9 . . . no
C(55) C(57) H(71) 105.1 . . . no
H(69) C(57) H(70) 115.5 . . . no
H(69) C(57) H(71) 110.7 . . . no
H(70) C(57) H(71) 110.0 . . . no
C(55) C(58) H(72) 105.8 . . . no
C(55) C(58) H(73) 109.6 . . . no
C(55) C(58) H(74) 105.9 . . . no
H(72) C(58) H(73) 114.8 . . . no
H(72) C(58) H(74) 110.0 . . . no
H(73) C(58) H(74) 110.4 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni(1) O(1) 1.867(4) . . ?
Ni(1) O(4) 1.854(5) . . ?
Ni(1) N(3) 1.862(5) . . ?
Ni(1) N(4) 1.838(6) . . ?
O(1) C(1) 1.319(7) . . ?
O(2) C(11) 1.350(7) . . ?
O(2) H(46) 0.94 . . no
O(3) C(23) 1.346(8) . . ?
O(3) H(56) 1.12 . . no
O(4) C(32) 1.292(7) . . ?
O(5) H(75) 0.65 . . no
O(5) H(76) 0.82 . . no
N(1) C(14) 1.276(8) . . ?
N(1) C(15) 1.472(8) . . ?
N(2) C(20) 1.461(7) . . ?
N(2) C(21) 1.281(7) . . ?
N(3) C(35) 1.288(7) . . ?
N(3) C(36) 1.501(8) . . ?
N(4) C(41) 1.494(8) . . ?
N(4) C(42) 1.313(8) . . ?
C(1) C(2) 1.442(9) . . ?
C(1) C(6) 1.431(8) . . ?
C(2) C(3) 1.409(8) . . ?
C(2) C(42) 1.412(8) . . ?
C(3) C(4) 1.370(8) . . ?
C(3) H(1) 1.00 . . no
C(4) C(5) 1.409(9) . . ?
C(4) C(7) 1.513(8) . . ?
C(5) C(6) 1.385(9) . . ?
C(5) H(2) 1.08 . . no
C(6) C(43) 1.533(9) . . ?
C(7) C(8) 1.521(8) . . ?
C(7) H(3) 0.92 . . no
C(7) H(4) 0.99 . . no
C(8) C(9) 1.367(8) . . ?
C(8) C(13) 1.387(8) . . ?
C(9) C(10) 1.383(8) . . ?
C(9) H(5) 0.85 . . no
C(10) C(11) 1.412(8) . . ?
C(10) C(14) 1.461(8) . . ?
C(11) C(12) 1.402(8) . . ?
C(12) C(13) 1.384(9) . . ?
C(12) C(47) 1.547(8) . . ?
C(13) H(6) 0.81 . . no
C(14) H(7) 1.11 . . no
C(15) C(16) 1.544(9) . . ?
C(15) C(20) 1.524(9) . . ?
C(15) H(8) 0.99 . . no
C(16) C(17) 1.514(11) . . ?
C(16) H(9) 1.12 . . no
C(16) H(10) 1.03 . . no
C(17) C(18) 1.509(12) . . ?
C(17) H(11) 1.05 . . no
C(17) H(12) 1.00 . . no
C(18) C(19) 1.525(11) . . ?
C(18) H(13) 0.98 . . no
C(18) H(14) 0.87 . . no
C(19) C(20) 1.507(9) . . ?
C(19) H(15) 1.04 . . no
C(19) H(16) 1.03 . . no
C(20) H(17) 0.73 . . no
C(21) C(22) 1.460(8) . . ?
C(21) H(18) 0.96 . . no
C(22) C(23) 1.384(9) . . ?
C(22) C(27) 1.400(9) . . ?
C(23) C(24) 1.403(9) . . ?
C(24) C(25) 1.402(9) . . ?
C(24) C(51) 1.560(10) . . ?
C(25) C(26) 1.383(9) . . ?
C(25) H(19) 1.11 . . no
C(26) C(27) 1.361(8) . . ?
C(26) C(28) 1.540(9) . . ?
C(27) H(20) 0.91 . . no
C(28) C(29) 1.510(9) . . ?
C(28) H(21) 0.77 . . no
C(28) H(22) 1.14 . . no
C(29) C(30) 1.346(9) . . ?
C(29) C(34) 1.390(9) . . ?
C(30) C(31) 1.432(9) . . ?
C(30) H(23) 1.03 . . no
C(31) C(32) 1.436(9) . . ?
C(31) C(35) 1.413(9) . . ?
C(32) C(33) 1.437(9) . . ?
C(33) C(34) 1.384(10) . . ?
C(33) C(55) 1.529(11) . . ?
C(34) H(24) 1.01 . . no
C(35) H(25) 0.92 . . no
C(36) C(37) 1.502(9) . . ?
C(36) C(41) 1.542(9) . . ?
C(36) H(26) 1.07 . . no
C(37) C(38) 1.510(10) . . ?
C(37) H(27) 0.86 . . no
C(37) H(28) 1.00 . . no
C(38) C(39) 1.538(11) . . ?
C(38) H(29) 0.83 . . no
C(38) H(30) 0.98 . . no
C(39) C(40) 1.538(9) . . ?
C(39) H(31) 0.91 . . no
C(39) H(32) 1.00 . . no
C(40) C(41) 1.486(9) . . ?
C(40) H(33) 1.08 . . no
C(40) H(34) 0.99 . . no
C(41) H(35) 1.03 . . no
C(42) H(36) 1.13 . . no
C(43) C(44) 1.530(10) . . ?
C(43) C(45) 1.527(11) . . ?
C(43) C(46) 1.543(10) . . ?
C(44) H(37) 1.00 . . no
C(44) H(38) 1.04 . . no
C(44) H(39) 1.03 . . no
C(45) H(40) 0.79 . . no
C(45) H(41) 0.76 . . no
C(45) H(42) 1.18 . . no
C(46) H(43) 1.03 . . no
C(46) H(44) 0.83 . . no
C(46) H(45) 1.03 . . no
C(47) C(48) 1.544(10) . . ?
C(47) C(49) 1.544(10) . . ?
C(47) C(50) 1.536(10) . . ?
C(48) H(47) 1.11 . . no
C(48) H(48) 1.21 . . no
C(48) H(49) 1.00 . . no
C(49) H(50) 0.94 . . no
C(49) H(51) 1.07 . . no
C(49) H(52) 0.88 . . no
C(50) H(53) 0.83 . . no
C(50) H(54) 0.90 . . no
C(50) H(55) 1.14 . . no
C(51) C(52) 1.54(2) . . ?
C(51) C(53) 1.543(12) . . ?
C(51) C(54) 1.53(1) . . ?
C(52) H(57) 0.98 . . no
C(52) H(58) 0.98 . . no
C(52) H(59) 0.95 . . no
C(53) H(60) 0.98 . . no
C(53) H(61) 1.00 . . no
C(53) H(62) 0.88 . . no
C(54) H(63) 0.91 . . no
C(54) H(64) 0.96 . . no
C(54) H(65) 0.94 . . no
C(55) C(56) 1.49(2) . . ?
C(55) C(57) 1.534(13) . . ?
C(55) C(58) 1.59(2) . . ?
C(56) H(66) 0.96 . . no
C(56) H(67) 0.99 . . no
C(56) H(68) 0.89 . . no
C(57) H(69) 0.91 . . no
C(57) H(70) 0.92 . . no
C(57) H(71) 0.97 . . no
C(58) H(72) 0.92 . . no
C(58) H(73) 0.92 . . no
C(58) H(74) 0.97 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O(2) C(39) 3.549(9) . 3_655 no
O(3) C(35) 3.457(7) . 2_645 no
O(4) O(5) 3.49(3) . 2_654 no
C(3) C(13) 3.511(9) . 3_654 no
C(3) C(12) 3.583(9) . 3_654 no
C(14) C(45) 3.585(11) . 3_654 no
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Ni(1) O(1) C(1) C(2) . . . . 24.4(8) no
Ni(1) O(1) C(1) C(6) . . . . 158.0(5) no
Ni(1) O(4) C(32) C(31) . . . . 1.4(10) no
Ni(1) O(4) C(32) C(33) . . . . 174.6(5) no
Ni(1) N(3) C(35) C(31) . . . . 11.6(9) no
Ni(1) N(3) C(36) C(37) . . . . 145.3(5) no
Ni(1) N(3) C(36) C(41) . . . . 23.4(6) no
Ni(1) N(4) C(41) C(36) . . . . 46.6(5) no
Ni(1) N(4) C(41) C(40) . . . . 171.8(5) no
Ni(1) N(4) C(42) C(2) . . . . 10.1(9) no
O(1) Ni(1) O(4) C(32) . . . . 163.2(6) no
O(1) Ni(1) N(3) C(35) . . . . 106.9(22) no
O(1) Ni(1) N(3) C(36) . . . . 59.2(24) no
O(1) Ni(1) N(4) C(41) . . . . 156.7(4) no
O(1) Ni(1) N(4) C(42) . . . . 32.1(5) no
O(1) C(1) C(2) C(3) . . . . 170.7(6) no
O(1) C(1) C(2) C(42) . . . . 9.6(9) no
O(1) C(1) C(6) C(5) . . . . 168.6(6) no
O(1) C(1) C(6) C(43) . . . . 13.0(9) no
O(2) C(11) C(10) C(9) . . . . 177.6(6) no
O(2) C(11) C(10) C(14) . . . . 3.2(10) no
O(2) C(11) C(12) C(13) . . . . 177.8(6) no
O(2) C(11) C(12) C(47) . . . . 3.3(9) no
O(3) C(23) C(22) C(21) . . . . 0.5(9) no
O(3) C(23) C(22) C(27) . . . . 178.1(6) no
O(3) C(23) C(24) C(25) . . . . 178.5(6) no
O(3) C(23) C(24) C(51) . . . . 0.2(11) no
O(4) Ni(1) O(1) C(1) . . . . 142.0(5) no
O(4) Ni(1) N(3) C(35) . . . . 16.4(5) no
O(4) Ni(1) N(3) C(36) . . . . 177.4(4) no
O(4) Ni(1) N(4) C(41) . . . . 43(14) no
O(4) Ni(1) N(4) C(42) . . . . 146(14) no
O(4) C(32) C(31) C(30) . . . . 168.0(6) no
O(4) C(32) C(31) C(35) . . . . 9.1(10) no
O(4) C(32) C(33) C(34) . . . . 168.1(7) no
O(4) C(32) C(33) C(55) . . . . 6.1(13) no
N(1) C(14) C(10) C(9) . . . . 179.2(7) no
N(1) C(14) C(10) C(11) . . . . 0.0(11) no
N(1) C(15) C(16) C(17) . . . . 65.9(7) no
N(1) C(15) C(20) N(2) . . . . 167.4(5) no
N(1) C(15) C(20) C(19) . . . . 67.9(7) no
N(2) C(20) C(15) C(16) . . . . 73.3(7) no
N(2) C(20) C(19) C(18) . . . . 71.4(7) no
N(2) C(21) C(22) C(23) . . . . 0.1(10) no
N(2) C(21) C(22) C(27) . . . . 178.5(6) no
N(3) Ni(1) O(1) C(1) . . . . 18.5(25) no
N(3) Ni(1) O(4) C(32) . . . . 11.8(6) no
N(3) Ni(1) N(4) C(41) . . . . 28.4(4) no
N(3) Ni(1) N(4) C(42) . . . . 142.8(5) no
N(3) C(35) C(31) C(30) . . . . 173.5(6) no
N(3) C(35) C(31) C(32) . . . . 3.6(10) no
N(3) C(36) C(37) C(38) . . . . 176.9(6) no
N(3) C(36) C(41) N(4) . . . . 42.1(6) no
N(3) C(36) C(41) C(40) . . . . 172.5(5) no
N(4) Ni(1) O(1) C(1) . . . . 38.8(5) no
N(4) Ni(1) O(4) C(32) . . . . 83(14) no
N(4) Ni(1) N(3) C(35) . . . . 164.5(5) no
N(4) Ni(1) N(3) C(36) . . . . 1.7(4) no
N(4) C(41) C(36) C(37) . . . . 168.4(5) no
N(4) C(41) C(40) C(39) . . . . 179.2(6) no
N(4) C(42) C(2) C(1) . . . . 17.5(9) no
N(4) C(42) C(2) C(3) . . . . 162.7(6) no
C(1) C(2) C(3) C(4) . . . . 0.6(9) no
C(1) C(6) C(5) C(4) . . . . 5.2(10) no
C(1) C(6) C(43) C(44) . . . . 53.5(9) no
C(1) C(6) C(43) C(45) . . . . 64.8(9) no
C(1) C(6) C(43) C(46) . . . . 173.4(7) no
C(2) C(1) C(6) C(5) . . . . 13.7(9) no
C(2) C(1) C(6) C(43) . . . . 164.7(6) no
C(2) C(3) C(4) C(5) . . . . 8.0(9) no
C(2) C(3) C(4) C(7) . . . . 167.3(6) no
C(2) C(42) N(4) C(41) . . . . 179.6(6) no
C(3) C(2) C(1) C(6) . . . . 11.7(9) no
C(3) C(4) C(5) C(6) . . . . 5.8(9) no
C(3) C(4) C(7) C(8) . . . . 96.0(7) no
C(4) C(3) C(2) C(42) . . . . 179.1(6) no
C(4) C(5) C(6) C(43) . . . . 173.1(6) no
C(4) C(7) C(8) C(9) . . . . 29.7(8) no
C(4) C(7) C(8) C(13) . . . . 150.1(6) no
C(5) C(4) C(7) C(8) . . . . 79.1(7) no
C(5) C(6) C(43) C(44) . . . . 124.8(7) no
C(5) C(6) C(43) C(45) . . . . 116.9(7) no
C(5) C(6) C(43) C(46) . . . . 4.9(10) no
C(6) C(1) C(2) C(42) . . . . 168.0(6) no
C(6) C(5) C(4) C(7) . . . . 169.6(6) no
C(7) C(8) C(9) C(10) . . . . 179.6(6) no
C(7) C(8) C(13) C(12) . . . . 179.8(6) no
C(8) C(9) C(10) C(11) . . . . 0.5(10) no
C(8) C(9) C(10) C(14) . . . . 178.7(6) no
C(8) C(13) C(12) C(11) . . . . 0.1(10) no
C(8) C(13) C(12) C(47) . . . . 178.8(6) no
C(9) C(8) C(13) C(12) . . . . 0.3(10) no
C(9) C(10) C(11) C(12) . . . . 0.2(10) no
C(10) C(9) C(8) C(13) . . . . 0.6(10) no
C(10) C(11) C(12) C(13) . . . . 0.0(9) no
C(10) C(11) C(12) C(47) . . . . 178.9(6) no
C(10) C(14) N(1) C(15) . . . . 179.2(6) no
C(11) C(12) C(47) C(48) . . . . 58.9(8) no
C(11) C(12) C(47) C(49) . . . . 178.8(6) no
C(11) C(12) C(47) C(50) . . . . 61.6(8) no
C(12) C(11) C(10) C(14) . . . . 178.9(6) no
C(13) C(12) C(47) C(48) . . . . 119.9(7) no
C(13) C(12) C(47) C(49) . . . . 0.0(9) no
C(13) C(12) C(47) C(50) . . . . 119.5(7) no
C(14) N(1) C(15) C(16) . . . . 130.4(7) no
C(14) N(1) C(15) C(20) . . . . 109.3(7) no
C(15) C(16) C(17) C(18) . . . . 56.3(8) no
C(15) C(20) N(2) C(21) . . . . 99.0(7) no
C(15) C(20) C(19) C(18) . . . . 53.0(7) no
C(16) C(15) C(20) C(19) . . . . 51.4(7) no
C(16) C(17) C(18) C(19) . . . . 57.3(8) no
C(17) C(16) C(15) C(20) . . . . 53.3(7) no
C(17) C(18) C(19) C(20) . . . . 55.9(8) no
C(19) C(20) N(2) C(21) . . . . 135.0(6) no
C(20) N(2) C(21) C(22) . . . . 179.4(6) no
C(21) C(22) C(23) C(24) . . . . 179.7(6) no
C(21) C(22) C(27) C(26) . . . . 180.0(6) no
C(22) C(23) C(24) C(25) . . . . 0.7(10) no
C(22) C(23) C(24) C(51) . . . . 179.3(7) no
C(22) C(27) C(26) C(25) . . . . 1.3(10) no
C(22) C(27) C(26) C(28) . . . . 178.7(6) no
C(23) C(22) C(27) C(26) . . . . 1.4(10) no
C(23) C(24) C(25) C(26) . . . . 0.7(11) no
C(23) C(24) C(51) C(52) . . . . 60.8(10) no
C(23) C(24) C(51) C(53) . . . . 179.0(9) no
C(23) C(24) C(51) C(54) . . . . 61.8(11) no
C(24) C(23) C(22) C(27) . . . . 1.1(10) no
C(24) C(25) C(26) C(27) . . . . 1.0(11) no
C(24) C(25) C(26) C(28) . . . . 178.4(7) no
C(25) C(24) C(51) C(52) . . . . 117.8(9) no
C(25) C(24) C(51) C(53) . . . . 0.4(13) no
C(25) C(24) C(51) C(54) . . . . 119.7(9) no
C(25) C(26) C(28) C(29) . . . . 152.3(7) no
C(26) C(25) C(24) C(51) . . . . 179.3(8) no
C(26) C(28) C(29) C(30) . . . . 67.5(8) no
C(26) C(28) C(29) C(34) . . . . 104.9(7) no
C(27) C(26) C(28) C(29) . . . . 25.0(9) no
C(28) C(29) C(30) C(31) . . . . 166.1(6) no
C(28) C(29) C(34) C(33) . . . . 166.0(7) no
C(29) C(30) C(31) C(32) . . . . 0.9(9) no
C(29) C(30) C(31) C(35) . . . . 178.1(6) no
C(29) C(34) C(33) C(32) . . . . 0.9(13) no
C(29) C(34) C(33) C(55) . . . . 175.2(9) no
C(30) C(29) C(34) C(33) . . . . 6.6(11) no
C(30) C(31) C(32) C(33) . . . . 8.2(9) no
C(31) C(30) C(29) C(34) . . . . 6.4(9) no
C(31) C(32) C(33) C(34) . . . . 8.1(11) no
C(31) C(32) C(33) C(55) . . . . 177.7(9) no
C(31) C(35) N(3) C(36) . . . . 177.2(6) no
C(32) C(33) C(55) C(56) . . . . 45.9(14) no
C(32) C(33) C(55) C(57) . . . . 165.6(10) no
C(32) C(33) C(55) C(58) . . . . 71.9(11) no
C(33) C(32) C(31) C(35) . . . . 174.7(6) no
C(34) C(33) C(55) C(56) . . . . 140.0(9) no
C(34) C(33) C(55) C(57) . . . . 20.3(16) no
C(34) C(33) C(55) C(58) . . . . 102.2(9) no
C(35) N(3) C(36) C(37) . . . . 47.8(8) no
C(35) N(3) C(36) C(41) . . . . 169.7(5) no
C(36) C(37) C(38) C(39) . . . . 56.1(8) no
C(36) C(41) N(4) C(42) . . . . 124.9(6) no
C(36) C(41) C(40) C(39) . . . . 59.4(8) no
C(37) C(36) C(41) C(40) . . . . 61.3(7) no
C(37) C(38) C(39) C(40) . . . . 56.1(8) no
C(38) C(37) C(36) C(41) . . . . 57.5(8) no
C(38) C(39) C(40) C(41) . . . . 56.7(8) no
C(40) C(41) N(4) C(42) . . . . 0.3(9) no
