#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/10/4321025.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_4321025
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            'C60.7 H83.4 Cl1.4 N5 Ni2 O4'
_chemical_formula_weight         1114.19
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.531(2)
_cell_length_b                   22.819(3)
_cell_length_c                   13.373(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299.2
_cell_measurement_theta_max      29.8
_cell_measurement_theta_min      27.4
_cell_volume                     5960.1(11)
_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      299.2
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       ω2θ
_diffrn_orient_matrix_UB_11      0.00264
_diffrn_orient_matrix_UB_12      0.04199
_diffrn_orient_matrix_UB_13      0.02103
_diffrn_orient_matrix_UB_21      0.00011
_diffrn_orient_matrix_UB_22      0.01235
_diffrn_orient_matrix_UB_23      0.07175
_diffrn_orient_matrix_UB_31      0.05113
_diffrn_orient_matrix_UB_32      0.00214
_diffrn_orient_matrix_UB_33      0.00124
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Xray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.00000
_diffrn_reflns_av_sigmaI/netI    0.077
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4946
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.07
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        1.86
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.735
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   '\y scans (North,Phillips & Matthews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2377.60
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.89
_refine_diff_density_min         0.61
_refine_ls_extinction_coef       0.00000024(2)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   3.144
_refine_ls_goodness_of_fit_ref   3.600
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     641
_refine_ls_number_reflns         3752
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00001|Fo|²]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0670
_refine_ls_wR_factor_ref         0.0650
_reflns_number_gt                3752
_reflns_number_total             4946
_reflns_threshold_expression     I>2.00σ(I)
_cod_data_source_file            ic990935k_3.cif
_cod_data_source_block           '_zl0405_________________'
_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        5960(1)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C60.70 H83.40 Cl1.40 N5 O4 Ni2 '
_cod_database_code               4321025
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_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) 0.89589(6) 0.08704(5) 0.70077(9) 0.0540(3) 1.000 . Uani d ?
Ni(2) 1.14210(5) 0.25768(4) 0.43326(8) 0.0453(3) 1.000 . Uani d ?
Cl(1) 0.1175 0.1912 0.4213 0.377 0.700 ST Uani d ?
Cl(2) 0.0500 0.2277 0.5400 0.336 0.700 ST Uani d ?
O(1) 0.9682(2) 0.0346(2) 0.7059(4) 0.058(2) 1.000 . Uani d ?
O(2) 0.8676(2) 0.0519(2) 0.5816(4) 0.062(2) 1.000 . Uani d ?
O(3) 1.1174(2) 0.2113(2) 0.3253(3) 0.052(1) 1.000 . Uani d ?
O(4) 1.2103(2) 0.2049(2) 0.4670(3) 0.051(1) 1.000 . Uani d ?
N(1) 0.9159(3) 0.1188(3) 0.8249(4) 0.056(2) 1.000 . Uani d ?
N(2) 0.8382(3) 0.1519(2) 0.6832(4) 0.053(2) 1.000 . Uani d ?
N(3) 1.0836(3) 0.3161(2) 0.3948(4) 0.048(2) 1.000 . Uani d ?
N(4) 1.1499(3) 0.2983(2) 0.5513(4) 0.045(2) 1.000 . Uani d ?
N(5) 0.4960(7) 0.2449(5) 0.824(1) 0.168(6) 1.000 . Uani d ?
C(1) 1.0255(4) 0.0458(3) 0.7544(6) 0.062(2) 1.000 . Uani d ?
C(2) 1.0860(4) 0.0138(3) 0.7252(6) 0.060(2) 1.000 . Uani d ?
C(3) 1.1455(4) 0.0355(3) 0.7703(6) 0.073(3) 1.000 . Uani d ?
C(4) 1.1536(4) 0.0795(3) 0.8375(5) 0.060(2) 1.000 . Uani d ?
C(5) 1.0982(4) 0.1024(3) 0.8704(5) 0.060(2) 1.000 . Uani d ?
C(6) 1.0327(4) 0.0875(3) 0.8316(5) 0.055(2) 1.000 . Uani d ?
C(7) 0.9741(4) 0.1180(3) 0.8672(5) 0.061(2) 1.000 . Uani d ?
C(8) 0.8562(4) 0.1539(3) 0.8642(5) 0.060(2) 1.000 . Uani d ?
C(9) 0.8691(4) 0.1931(4) 0.9544(5) 0.081(3) 1.000 . Uani d ?
C(10) 0.8026(5) 0.2253(4) 0.9772(6) 0.097(4) 1.000 . Uani d ?
C(11) 0.7747(4) 0.2585(4) 0.8857(6) 0.085(3) 1.000 . Uani d ?
C(12) 0.7655(4) 0.2207(3) 0.7936(6) 0.070(3) 1.000 . Uani d ?
C(13) 0.8352(4) 0.1915(3) 0.7725(5) 0.056(2) 1.000 . Uani d ?
C(14) 0.8215(4) 0.1711(3) 0.5969(5) 0.054(2) 1.000 . Uani d ?
C(15) 0.8274(4) 0.1408(3) 0.5053(5) 0.051(2) 1.000 . Uani d ?
C(16) 0.8438(3) 0.0798(3) 0.5024(5) 0.053(2) 1.000 . Uani d ?
C(17) 0.8358(3) 0.0503(3) 0.4089(6) 0.057(2) 1.000 . Uani d ?
C(18) 0.8310(3) 0.0846(3) 0.3240(5) 0.054(2) 1.000 . Uani d ?
C(19) 0.8270(3) 0.1463(3) 0.3267(5) 0.051(2) 1.000 . Uani d ?
C(20) 0.8209(3) 0.1720(3) 0.4181(5) 0.048(2) 1.000 . Uani d ?
C(21) 0.8392(3) 0.1819(3) 0.2327(5) 0.057(2) 1.000 . Uani d ?
C(22) 0.9140(3) 0.1980(3) 0.2320(5) 0.052(2) 1.000 . Uani d ?
C(23) 0.9627(3) 0.1537(3) 0.2137(5) 0.048(2) 1.000 . Uani d ?
C(24) 1.0320(3) 0.1575(3) 0.2373(4) 0.043(2) 1.000 . Uani d ?
C(25) 1.0552(3) 0.2096(3) 0.2891(5) 0.050(2) 1.000 . Uani d ?
C(26) 1.0080(3) 0.2564(3) 0.2965(5) 0.051(2) 1.000 . Uani d ?
C(27) 0.9371(3) 0.2482(3) 0.2699(5) 0.057(2) 1.000 . Uani d ?
C(28) 1.0283(3) 0.3106(3) 0.3442(5) 0.051(2) 1.000 . Uani d ?
C(29) 1.1038(3) 0.3724(3) 0.4430(5) 0.049(2) 1.000 . Uani d ?
C(30) 1.0566(3) 0.4256(3) 0.4341(6) 0.062(2) 1.000 . Uani d ?
C(31) 1.0899(5) 0.4755(3) 0.4882(6) 0.078(3) 1.000 . Uani d ?
C(32) 1.1048(4) 0.4607(3) 0.5978(6) 0.074(3) 1.000 . Uani d ?
C(33) 1.1487(4) 0.4057(3) 0.6083(5) 0.066(2) 1.000 . Uani d ?
C(34) 1.1133(3) 0.3544(3) 0.5514(5) 0.048(2) 1.000 . Uani d ?
C(35) 1.1669(3) 0.2745(3) 0.6351(5) 0.049(2) 1.000 . Uani d ?
C(36) 1.2011(3) 0.2176(3) 0.6423(5) 0.047(2) 1.000 . Uani d ?
C(37) 1.2256(3) 0.1888(3) 0.5573(5) 0.045(2) 1.000 . Uani d ?
C(38) 1.2690(3) 0.1406(3) 0.5750(6) 0.051(2) 1.000 . Uani d ?
C(39) 1.2737(3) 0.1182(3) 0.6712(6) 0.056(2) 1.000 . Uani d ?
C(40) 1.2399(4) 0.1425(3) 0.7536(5) 0.055(2) 1.000 . Uani d ?
C(41) 1.2063(4) 0.1938(3) 0.7397(5) 0.057(2) 1.000 . Uani d ?
C(42) 1.2260(4) 0.1078(3) 0.8504(6) 0.065(3) 1.000 . Uani d ?
C(43) 1.0829(4) 0.0370(3) 0.6433(6) 0.069(3) 1.000 . Uani d ?
C(44) 1.0317(4) 0.0833(3) 0.6698(6) 0.083(3) 1.000 . Uani d ?
C(45) 1.0675(4) 0.0051(4) 0.5427(6) 0.080(3) 1.000 . Uani d ?
C(46) 1.1503(4) 0.0685(4) 0.6265(7) 0.099(3) 1.000 . Uani d ?
C(47) 0.8367(4) 0.0178(3) 0.4054(6) 0.067(3) 1.000 . Uani d ?
C(48) 0.7859(5) 0.0418(3) 0.4792(7) 0.087(3) 1.000 . Uani d ?
C(49) 0.9094(5) 0.0387(4) 0.4194(8) 0.110(4) 1.000 . Uani d ?
C(50) 0.8147(5) 0.0391(4) 0.2998(7) 0.095(3) 1.000 . Uani d ?
C(51) 1.0797(4) 0.1056(3) 0.2193(5) 0.058(2) 1.000 . Uani d ?
C(52) 1.1468(4) 0.1247(3) 0.1728(6) 0.078(3) 1.000 . Uani d ?
C(53) 1.0453(4) 0.0598(3) 0.1515(6) 0.077(3) 1.000 . Uani d ?
C(54) 1.0915(4) 0.0777(3) 0.3259(6) 0.079(3) 1.000 . Uani d ?
C(55) 1.3088(4) 0.1119(3) 0.4910(6) 0.062(2) 1.000 . Uani d ?
C(56) 1.3564(4) 0.0613(3) 0.5262(6) 0.076(3) 1.000 . Uani d ?
C(57) 1.2598(4) 0.0876(3) 0.4186(6) 0.080(3) 1.000 . Uani d ?
C(58) 1.3557(4) 0.1576(3) 0.4410(7) 0.088(3) 1.000 . Uani d ?
C(59) 0.5079(7) 0.2107(5) 0.874(1) 0.120(6) 1.000 . Uani d ?
C(60) 0.5220(6) 0.1649(5) 0.9393(9) 0.129(5) 1.000 . Uani d ?
C(61) 0.0458 0.2302 0.4140 0.165 0.700 ST Uani d ?
H(1) 1.1919 0.0114 0.7465 0.086 1.000 . Uiso c ?
H(2) 1.1024 0.1327 0.9235 0.073 1.000 . Uiso c ?
H(3) 0.9796 0.1422 0.9327 0.070 1.000 . Uiso c ?
H(4) 0.8214 0.1265 0.8785 0.069 1.000 . Uiso c ?
H(5) 0.8847 0.1704 1.0096 0.094 1.000 . Uiso c ?
H(6) 0.9054 0.2208 0.9379 0.094 1.000 . Uiso c ?
H(7) 0.7677 0.1952 0.9902 0.098 1.000 . Uiso c ?
H(8) 0.8066 0.2497 1.0299 0.098 1.000 . Uiso c ?
H(9) 0.7323 0.2772 0.9027 0.124 1.000 . Uiso c ?
H(10) 0.8073 0.2899 0.8711 0.124 1.000 . Uiso c ?
H(11) 0.7325 0.1912 0.8037 0.078 1.000 . Uiso c ?
H(12) 0.7516 0.2438 0.7359 0.078 1.000 . Uiso c ?
H(13) 0.8678 0.2247 0.7656 0.081 1.000 . Uiso c ?
H(14) 1.1913 0.0082 0.8091 0.103 1.000 . Uiso c ?
H(15) 1.2227 0.0079 0.7026 0.103 1.000 . Uiso c ?
H(16) 1.2282 0.0260 0.7063 0.103 1.000 . Uiso c ?
H(17) 0.8024 0.2118 0.5959 0.064 1.000 . Uiso c ?
H(18) 0.8282 0.0671 0.2564 0.070 1.000 . Uiso c ?
H(19) 0.8127 0.2140 0.4218 0.057 1.000 . Uiso c ?
H(20) 0.8266 0.1590 0.1761 0.066 1.000 . Uiso c ?
H(21) 0.8099 0.2162 0.2341 0.066 1.000 . Uiso c ?
H(22) 0.9468 0.1160 0.1796 0.065 1.000 . Uiso c ?
H(23) 0.9085 0.2809 0.2799 0.071 1.000 . Uiso c ?
H(24) 0.9961 0.3422 0.3422 0.063 1.000 . Uiso c ?
H(25) 1.1486 0.3840 0.4201 0.060 1.000 . Uiso c ?
H(26) 1.0456 0.4347 0.3705 0.077 1.000 . Uiso c ?
H(27) 1.0126 0.4158 0.4710 0.077 1.000 . Uiso c ?
H(28) 1.1313 0.4850 0.4577 0.085 1.000 . Uiso c ?
H(29) 1.0605 0.5096 0.4894 0.085 1.000 . Uiso c ?
H(30) 1.1260 0.4921 0.6286 0.087 1.000 . Uiso c ?
H(31) 1.0617 0.4522 0.6295 0.087 1.000 . Uiso c ?
H(32) 1.1945 0.4116 0.5823 0.076 1.000 . Uiso c ?
H(33) 1.1555 0.3956 0.6796 0.076 1.000 . Uiso c ?
H(34) 1.0676 0.3484 0.5815 0.062 1.000 . Uiso c ?
H(35) 1.1561 0.0024 0.7047 0.103 1.000 . Uiso c ?
H(36) 1.2313 0.0083 0.7221 0.103 1.000 . Uiso c ?
H(37) 1.1558 0.2967 0.6972 0.057 1.000 . Uiso c ?
H(38) 1.3002 0.0810 0.6772 0.073 1.000 . Uiso c ?
H(39) 1.1892 0.2135 0.7965 0.075 1.000 . Uiso c ?
H(40) 1.2279 0.1301 0.9082 0.076 1.000 . Uiso c ?
H(41) 1.2604 0.0754 0.8584 0.076 1.000 . Uiso c ?
H(42) 1.2082 0.0198 0.7870 0.103 1.000 . Uiso c ?
H(43) 1.0263 0.0856 0.7385 0.098 1.000 . Uiso c ?
H(44) 0.9879 0.0713 0.6400 0.098 1.000 . Uiso c ?
H(45) 1.0425 0.1207 0.6420 0.098 1.000 . Uiso c ?
H(46) 1.0517 0.0324 0.5576 0.093 1.000 . Uiso c ?
H(47) 1.1098 0.0014 0.5035 0.093 1.000 . Uiso c ?
H(48) 1.0360 0.0265 0.5046 0.093 1.000 . Uiso c ?
H(49) 1.1728 0.0783 0.6923 0.117 1.000 . Uiso c ?
H(50) 1.1484 0.1046 0.5915 0.117 1.000 . Uiso c ?
H(51) 1.1848 0.0443 0.5935 0.117 1.000 . Uiso c ?
H(52) 0.8068 0.0333 0.5494 0.103 1.000 . Uiso c ?
H(53) 0.7456 0.0240 0.4771 0.103 1.000 . Uiso c ?
H(54) 0.7841 0.0834 0.4785 0.103 1.000 . Uiso c ?
H(55) 0.9168 0.0442 0.4958 0.103 1.000 . Uiso c ?
H(56) 0.9160 0.0790 0.3961 0.103 1.000 . Uiso c ?
H(57) 0.9426 0.0149 0.3981 0.103 1.000 . Uiso c ?
H(58) 0.7763 0.0667 0.3091 0.105 1.000 . Uiso c ?
H(59) 0.7967 0.0064 0.2644 0.105 1.000 . Uiso c ?
H(60) 0.8491 0.0575 0.2653 0.105 1.000 . Uiso c ?
H(61) 1.2063 0.0508 0.7559 0.103 1.000 . Uiso c ?
H(62) 1.1873 0.1134 0.2120 0.085 1.000 . Uiso c ?
H(63) 1.1551 0.1040 0.1072 0.085 1.000 . Uiso c ?
H(64) 1.1491 0.1644 0.1596 0.085 1.000 . Uiso c ?
H(65) 1.0154 0.0357 0.1859 0.089 1.000 . Uiso c ?
H(66) 1.0217 0.0805 0.0991 0.089 1.000 . Uiso c ?
H(67) 1.0799 0.0356 0.1181 0.089 1.000 . Uiso c ?
H(68) 1.0574 0.0490 0.3389 0.090 1.000 . Uiso c ?
H(69) 1.1358 0.0573 0.3271 0.090 1.000 . Uiso c ?
H(70) 1.0917 0.1068 0.3738 0.090 1.000 . Uiso c ?
H(71) 1.3282 0.0298 0.5518 0.085 1.000 . Uiso c ?
H(72) 1.3838 0.0462 0.4738 0.085 1.000 . Uiso c ?
H(73) 1.3837 0.0760 0.5781 0.085 1.000 . Uiso c ?
H(74) 1.2372 0.1149 0.3785 0.083 1.000 . Uiso c ?
H(75) 1.2832 0.0600 0.3649 0.083 1.000 . Uiso c ?
H(76) 1.2268 0.0605 0.4466 0.083 1.000 . Uiso c ?
H(77) 1.3956 0.1414 0.4078 0.103 1.000 . Uiso c ?
H(78) 1.3328 0.1826 0.3984 0.103 1.000 . Uiso c ?
H(79) 1.3755 0.1819 0.4962 0.103 1.000 . Uiso c ?
H(80) 0.5189 0.1741 1.0114 0.134 1.000 . Uiso c ?
H(81) 0.4931 0.1299 0.9317 0.134 1.000 . Uiso c ?
H(82) 0.5695 0.1484 0.9333 0.134 1.000 . Uiso c ?
H(83) 0.0504 0.2681 0.3851 0.198 0.700 S Uiso d ?
H(84) 0.0077 0.2107 0.3848 0.198 0.700 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 0 242 0.017 0.009
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
H 0 333 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O 0 16 0.047 0.032
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N 0 20 0.029 0.018
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Ni 0 8 2.956 0.509
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl 0 5 0.348 0.702
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 6 0
4 4 1
4 4 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(2) 88.8(4) . . . ?
O(1) Ni(1) N(1) 93.4(4) . . . ?
O(1) Ni(1) N(2) 166.6(4) . . . ?
O(2) Ni(1) N(1) 174.1(5) . . . ?
O(2) Ni(1) N(2) 93.1(4) . . . ?
N(1) Ni(1) N(2) 86.0(5) . . . ?
O(3) Ni(2) O(4) 90.3(4) . . . ?
O(3) Ni(2) N(3) 92.0(4) . . . ?
O(3) Ni(2) N(4) 168.2(4) . . . ?
O(4) Ni(2) N(3) 172.7(4) . . . ?
O(4) Ni(2) N(4) 93.4(4) . . . ?
N(3) Ni(2) N(4) 85.7(4) . . . ?
Cl(2) Cl(1) C(61) 48.865(4) . . . ?
Cl(1) Cl(2) C(61) 47.914(4) . . . ?
Ni(1) O(1) C(1) 122.6(9) . . . ?
Ni(1) O(2) C(16) 125.5(8) . . . ?
Ni(2) O(3) C(25) 123.1(8) . . . ?
Ni(2) O(4) C(37) 125.2(8) . . . ?
Ni(1) N(1) C(7) 126(1) . . . ?
Ni(1) N(1) C(8) 110.9(8) . . . ?
C(7) N(1) C(8) 123(1) . . . ?
Ni(1) N(2) C(13) 113.6(8) . . . ?
Ni(1) N(2) C(14) 122.6(9) . . . ?
C(13) N(2) C(14) 120(1) . . . ?
Ni(2) N(3) C(28) 127.2(9) . . . ?
Ni(2) N(3) C(29) 110.0(7) . . . ?
C(28) N(3) C(29) 122(1) . . . ?
Ni(2) N(4) C(34) 113.6(8) . . . ?
Ni(2) N(4) C(35) 123.7(8) . . . ?
C(34) N(4) C(35) 119(1) . . . ?
O(1) C(1) C(2) 118(1) . . . ?
O(1) C(1) C(6) 125(1) . . . ?
C(2) C(1) C(6) 117(1) . . . ?
C(1) C(2) C(3) 113(1) . . . ?
C(1) C(2) C(43) 122(1) . . . ?
C(3) C(2) C(43) 126(1) . . . ?
C(2) C(3) C(4) 130(1) . . . ?
C(2) C(3) H(1) 112.3 . . . no
C(2) C(3) H(35) 65.7 . . . no
C(2) C(3) H(61) 145.0 . . . no
C(4) C(3) H(1) 117.6 . . . no
C(4) C(3) H(35) 163.5 . . . no
C(4) C(3) H(61) 77.6 . . . no
H(1) C(3) H(35) 47.1 . . . no
H(1) C(3) H(61) 47.0 . . . no
H(35) C(3) H(61) 85.9 . . . no
C(3) C(4) C(5) 116(1) . . . ?
C(3) C(4) C(42) 119(1) . . . ?
C(5) C(4) C(42) 124(1) . . . ?
C(4) C(5) C(6) 122(1) . . . ?
C(4) C(5) H(2) 117.3 . . . no
C(6) C(5) H(2) 120.2 . . . no
C(1) C(6) C(5) 121(1) . . . ?
C(1) C(6) C(7) 120(1) . . . ?
C(5) C(6) C(7) 119(1) . . . ?
N(1) C(7) C(6) 125(1) . . . ?
N(1) C(7) H(3) 117.3 . . . no
C(6) C(7) H(3) 117.3 . . . no
N(1) C(8) C(9) 117(1) . . . ?
N(1) C(8) C(13) 103(1) . . . ?
N(1) C(8) H(4) 106.1 . . . no
C(9) C(8) C(13) 110(1) . . . ?
C(9) C(8) H(4) 110.3 . . . no
C(13) C(8) H(4) 109.7 . . . no
C(8) C(9) C(10) 108(1) . . . ?
C(8) C(9) H(5) 110.3 . . . no
C(8) C(9) H(6) 108.8 . . . no
C(10) C(9) H(5) 112.4 . . . no
C(10) C(9) H(6) 110.6 . . . no
H(5) C(9) H(6) 107.1 . . . no
C(9) C(10) C(11) 112(1) . . . ?
C(9) C(10) H(7) 106.8 . . . no
C(9) C(10) H(8) 112.4 . . . no
C(11) C(10) H(7) 103.8 . . . no
C(11) C(10) H(8) 110.4 . . . no
H(7) C(10) H(8) 110.7 . . . no
C(10) C(11) C(12) 114(1) . . . ?
C(10) C(11) H(9) 109.6 . . . no
C(10) C(11) H(10) 106.8 . . . no
C(12) C(11) H(9) 110.2 . . . no
C(12) C(11) H(10) 109.4 . . . no
H(9) C(11) H(10) 106.4 . . . no
C(11) C(12) C(13) 107(1) . . . ?
C(11) C(12) H(11) 111.8 . . . no
C(11) C(12) H(12) 111.6 . . . no
C(13) C(12) H(11) 108.8 . . . no
C(13) C(12) H(12) 109.7 . . . no
H(11) C(12) H(12) 108.1 . . . no
N(2) C(13) C(8) 107(1) . . . ?
N(2) C(13) C(12) 116(1) . . . ?
N(2) C(13) H(13) 111.1 . . . no
C(8) C(13) C(12) 109(1) . . . ?
C(8) C(13) H(13) 108.9 . . . no
C(12) C(13) H(13) 104.8 . . . no
N(2) C(14) C(15) 126(1) . . . ?
N(2) C(14) H(17) 115.2 . . . no
C(15) C(14) H(17) 118.3 . . . no
C(14) C(15) C(16) 121(1) . . . ?
C(14) C(15) C(20) 118(1) . . . ?
C(16) C(15) C(20) 120(1) . . . ?
O(2) C(16) C(15) 122(1) . . . ?
O(2) C(16) C(17) 121(1) . . . ?
C(15) C(16) C(17) 117(1) . . . ?
C(16) C(17) C(18) 117(1) . . . ?
C(16) C(17) C(47) 120(1) . . . ?
C(18) C(17) C(47) 123(1) . . . ?
C(17) C(18) C(19) 123(1) . . . ?
C(17) C(18) H(18) 121.7 . . . no
C(19) C(18) H(18) 115.1 . . . no
C(18) C(19) C(20) 117(1) . . . ?
C(18) C(19) C(21) 120(1) . . . ?
C(20) C(19) C(21) 122(1) . . . ?
C(15) C(20) C(19) 122(1) . . . ?
C(15) C(20) H(19) 118.9 . . . no
C(19) C(20) H(19) 118.9 . . . no
C(19) C(21) C(22) 107(1) . . . ?
C(19) C(21) H(20) 109.0 . . . no
C(19) C(21) H(21) 108.9 . . . no
C(22) C(21) H(20) 112.3 . . . no
C(22) C(21) H(21) 112.1 . . . no
H(20) C(21) H(21) 107.8 . . . no
C(21) C(22) C(23) 119(1) . . . ?
C(21) C(22) C(27) 122(1) . . . ?
C(23) C(22) C(27) 117(1) . . . ?
C(22) C(23) C(24) 125(1) . . . ?
C(22) C(23) H(22) 118.5 . . . no
C(24) C(23) H(22) 116.6 . . . no
C(23) C(24) C(25) 118(1) . . . ?
C(23) C(24) C(51) 121(1) . . . ?
C(25) C(24) C(51) 121(1) . . . ?
O(3) C(25) C(24) 119(1) . . . ?
O(3) C(25) C(26) 124(1) . . . ?
C(24) C(25) C(26) 117(1) . . . ?
C(25) C(26) C(27) 121(1) . . . ?
C(25) C(26) C(28) 120(1) . . . ?
C(27) C(26) C(28) 119(1) . . . ?
C(22) C(27) C(26) 122(1) . . . ?
C(22) C(27) H(23) 122.4 . . . no
C(26) C(27) H(23) 115.5 . . . no
N(3) C(28) C(26) 123(1) . . . ?
N(3) C(28) H(24) 119.7 . . . no
C(26) C(28) H(24) 116.9 . . . no
N(3) C(29) C(30) 119(1) . . . ?
N(3) C(29) C(34) 102.2(9) . . . ?
N(3) C(29) H(25) 109.8 . . . no
C(30) C(29) C(34) 111(1) . . . ?
C(30) C(29) H(25) 107.7 . . . no
C(34) C(29) H(25) 105.6 . . . no
C(29) C(30) C(31) 108(1) . . . ?
C(29) C(30) H(26) 113.5 . . . no
C(29) C(30) H(27) 107.3 . . . no
C(31) C(30) H(26) 112.7 . . . no
C(31) C(30) H(27) 107.5 . . . no
H(26) C(30) H(27) 107.8 . . . no
C(30) C(31) C(32) 112(1) . . . ?
C(30) C(31) H(28) 110.1 . . . no
C(30) C(31) H(29) 111.2 . . . no
C(32) C(31) H(28) 107.8 . . . no
C(32) C(31) H(29) 105.9 . . . no
H(28) C(31) H(29) 109.6 . . . no
C(31) C(32) C(33) 112(1) . . . ?
C(31) C(32) H(30) 109.9 . . . no
C(31) C(32) H(31) 107.4 . . . no
C(33) C(32) H(30) 110.3 . . . no
C(33) C(32) H(31) 106.5 . . . no
H(30) C(32) H(31) 110.6 . . . no
C(32) C(33) C(34) 109(1) . . . ?
C(32) C(33) H(32) 111.7 . . . no
C(32) C(33) H(33) 110.8 . . . no
C(34) C(33) H(32) 109.9 . . . no
C(34) C(33) H(33) 110.9 . . . no
H(32) C(33) H(33) 104.6 . . . no
N(4) C(34) C(29) 107(1) . . . ?
N(4) C(34) C(33) 116(1) . . . ?
N(4) C(34) H(34) 108.7 . . . no
C(29) C(34) C(33) 108(1) . . . ?
C(29) C(34) H(34) 108.4 . . . no
C(33) C(34) H(34) 107.8 . . . no
N(4) C(35) C(36) 123(1) . . . ?
N(4) C(35) H(37) 117.0 . . . no
C(36) C(35) H(37) 119.7 . . . no
C(35) C(36) C(37) 121(1) . . . ?
C(35) C(36) C(41) 116(1) . . . ?
C(37) C(36) C(41) 123(1) . . . ?
O(4) C(37) C(36) 123(1) . . . ?
O(4) C(37) C(38) 121(1) . . . ?
C(36) C(37) C(38) 116(1) . . . ?
C(37) C(38) C(39) 119(1) . . . ?
C(37) C(38) C(55) 121(1) . . . ?
C(39) C(38) C(55) 120(1) . . . ?
C(38) C(39) C(40) 124(1) . . . ?
C(38) C(39) H(38) 115.0 . . . no
C(40) C(39) H(38) 121.2 . . . no
C(39) C(40) C(41) 118(1) . . . ?
C(39) C(40) C(42) 123(1) . . . ?
C(41) C(40) C(42) 118(1) . . . ?
C(36) C(41) C(40) 120(1) . . . ?
C(36) C(41) H(39) 122.1 . . . no
C(40) C(41) H(39) 118.3 . . . no
C(4) C(42) C(40) 106(1) . . . ?
C(4) C(42) H(40) 110.8 . . . no
C(4) C(42) H(41) 108.2 . . . no
C(40) C(42) H(40) 114.3 . . . no
C(40) C(42) H(41) 110.4 . . . no
H(40) C(42) H(41) 106.9 . . . no
C(2) C(43) C(44) 112(1) . . . ?
C(2) C(43) C(45) 105(1) . . . ?
C(2) C(43) C(46) 114(1) . . . ?
C(44) C(43) C(45) 114(1) . . . ?
C(44) C(43) C(46) 106(1) . . . ?
C(45) C(43) C(46) 105(1) . . . ?
C(43) C(44) H(43) 110.5 . . . no
C(43) C(44) H(44) 106.7 . . . no
C(43) C(44) H(45) 112.9 . . . no
H(43) C(44) H(44) 108.7 . . . no
H(43) C(44) H(45) 111.2 . . . no
H(44) C(44) H(45) 106.5 . . . no
C(43) C(45) H(46) 108.0 . . . no
C(43) C(45) H(47) 109.9 . . . no
C(43) C(45) H(48) 110.6 . . . no
H(46) C(45) H(47) 108.4 . . . no
H(46) C(45) H(48) 112.2 . . . no
H(47) C(45) H(48) 107.8 . . . no
C(43) C(46) H(49) 110.6 . . . no
C(43) C(46) H(50) 116.7 . . . no
C(43) C(46) H(51) 113.4 . . . no
H(49) C(46) H(50) 104.8 . . . no
H(49) C(46) H(51) 102.7 . . . no
H(50) C(46) H(51) 107.4 . . . no
C(17) C(47) C(48) 110(1) . . . ?
C(17) C(47) C(49) 109(1) . . . ?
C(17) C(47) C(50) 110(1) . . . ?
C(48) C(47) C(49) 115(2) . . . ?
C(48) C(47) C(50) 107(1) . . . ?
C(49) C(47) C(50) 106(1) . . . ?
C(47) C(48) H(52) 105.4 . . . no
C(47) C(48) H(53) 113.4 . . . no
C(47) C(48) H(54) 112.6 . . . no
H(52) C(48) H(53) 106.8 . . . no
H(52) C(48) H(54) 102.2 . . . no
H(53) C(48) H(54) 115.2 . . . no
C(47) C(49) H(55) 106.9 . . . no
C(47) C(49) H(56) 112.4 . . . no
C(47) C(49) H(57) 116.8 . . . no
H(55) C(49) H(56) 100.4 . . . no
H(55) C(49) H(57) 106.7 . . . no
H(56) C(49) H(57) 112.0 . . . no
C(47) C(50) H(58) 107.1 . . . no
C(47) C(50) H(59) 108.0 . . . no
C(47) C(50) H(60) 113.5 . . . no
H(58) C(50) H(59) 106.3 . . . no
H(58) C(50) H(60) 109.1 . . . no
H(59) C(50) H(60) 112.4 . . . no
C(24) C(51) C(52) 112(1) . . . ?
C(24) C(51) C(53) 111(1) . . . ?
C(24) C(51) C(54) 105(1) . . . ?
C(52) C(51) C(53) 109(1) . . . ?
C(52) C(51) C(54) 111(1) . . . ?
C(53) C(51) C(54) 109(1) . . . ?
C(51) C(52) H(62) 113.8 . . . no
C(51) C(52) H(63) 111.2 . . . no
C(51) C(52) H(64) 113.7 . . . no
H(62) C(52) H(63) 102.1 . . . no
H(62) C(52) H(64) 108.7 . . . no
H(63) C(52) H(64) 106.5 . . . no
C(51) C(53) H(65) 112.8 . . . no
C(51) C(53) H(66) 107.8 . . . no
C(51) C(53) H(67) 110.5 . . . no
H(65) C(53) H(66) 110.7 . . . no
H(65) C(53) H(67) 109.0 . . . no
H(66) C(53) H(67) 105.9 . . . no
C(51) C(54) H(68) 109.9 . . . no
C(51) C(54) H(69) 109.5 . . . no
C(51) C(54) H(70) 109.8 . . . no
H(68) C(54) H(69) 106.8 . . . no
H(68) C(54) H(70) 111.8 . . . no
H(69) C(54) H(70) 109.0 . . . no
C(38) C(55) C(56) 114(1) . . . ?
C(38) C(55) C(57) 109(1) . . . ?
C(38) C(55) C(58) 109(1) . . . ?
C(56) C(55) C(57) 108(1) . . . ?
C(56) C(55) C(58) 106(1) . . . ?
C(57) C(55) C(58) 111(1) . . . ?
C(55) C(56) H(71) 108.5 . . . no
C(55) C(56) H(72) 112.6 . . . no
C(55) C(56) H(73) 107.5 . . . no
H(71) C(56) H(72) 108.1 . . . no
H(71) C(56) H(73) 109.1 . . . no
H(72) C(56) H(73) 110.9 . . . no
C(55) C(57) H(74) 115.7 . . . no
C(55) C(57) H(75) 112.9 . . . no
C(55) C(57) H(76) 114.8 . . . no
H(74) C(57) H(75) 102.2 . . . no
H(74) C(57) H(76) 109.6 . . . no
H(75) C(57) H(76) 99.8 . . . no
C(55) C(58) H(77) 114.8 . . . no
C(55) C(58) H(78) 113.5 . . . no
C(55) C(58) H(79) 106.6 . . . no
H(77) C(58) H(78) 110.0 . . . no
H(77) C(58) H(79) 103.8 . . . no
H(78) C(58) H(79) 107.5 . . . no
N(5) C(59) C(60) 178(3) . . . ?
C(59) C(60) H(80) 116.1 . . . no
C(59) C(60) H(81) 115.7 . . . no
C(59) C(60) H(82) 114.5 . . . no
H(80) C(60) H(81) 103.8 . . . no
H(80) C(60) H(82) 102.3 . . . no
H(81) C(60) H(82) 102.6 . . . no
Cl(1) C(61) Cl(2) 83.22 . . . ?
Cl(1) C(61) H(83) 115.6 . . . no
Cl(1) C(61) H(84) 115.6 . . . no
Cl(2) C(61) H(83) 115.6 . . . no
Cl(2) C(61) H(84) 115.6 . . . no
H(83) C(61) H(84) 109.5 . . . 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) 1.853(8) . . ?
Ni(1) O(2) 1.869(9) . . ?
Ni(1) N(1) 1.85(1) . . ?
Ni(1) N(2) 1.87(1) . . ?
Ni(2) O(3) 1.855(8) . . ?
Ni(2) O(4) 1.852(8) . . ?
Ni(2) N(3) 1.83(1) . . ?
Ni(2) N(4) 1.837(9) . . ?
Cl(1) Cl(2) 2.2257(1) . . ?
Cl(1) C(61) 1.6634(1) . . ?
Cl(2) C(61) 1.6881(2) . . ?
O(1) C(1) 1.32(1) . . ?
O(2) C(16) 1.32(1) . . ?
O(3) C(25) 1.31(1) . . ?
O(4) C(37) 1.30(1) . . ?
N(1) C(7) 1.27(2) . . ?
N(1) C(8) 1.51(2) . . ?
N(2) C(13) 1.50(2) . . ?
N(2) C(14) 1.28(2) . . ?
N(3) C(28) 1.28(1) . . ?
N(3) C(29) 1.49(1) . . ?
N(4) C(34) 1.47(1) . . ?
N(4) C(35) 1.29(1) . . ?
N(5) C(59) 1.05(3) . . ?
C(1) C(2) 1.44(2) . . ?
C(1) C(6) 1.41(2) . . ?
C(2) C(3) 1.40(2) . . ?
C(2) C(43) 1.60(2) . . ?
C(3) C(4) 1.36(2) . . ?
C(3) H(1) 1.11 . . no
C(3) H(35) 1.25 . . no
C(3) H(61) 1.25 . . no
C(4) C(5) 1.28(2) . . ?
C(4) C(42) 1.56(2) . . ?
C(5) C(6) 1.42(2) . . ?
C(5) H(2) 0.99 . . no
C(6) C(7) 1.42(2) . . ?
C(7) H(3) 1.04 . . no
C(8) C(9) 1.52(2) . . ?
C(8) C(13) 1.55(2) . . ?
C(8) H(4) 0.94 . . no
C(9) C(10) 1.52(2) . . ?
C(9) H(5) 0.95 . . no
C(9) H(6) 0.98 . . no
C(10) C(11) 1.54(2) . . ?
C(10) H(7) 0.98 . . no
C(10) H(8) 0.90 . . no
C(11) C(12) 1.51(2) . . ?
C(11) H(9) 0.96 . . no
C(11) H(10) 0.98 . . no
C(12) C(13) 1.54(2) . . ?
C(12) H(11) 0.94 . . no
C(12) H(12) 0.97 . . no
C(13) H(13) 0.99 . . no
C(14) C(15) 1.41(2) . . ?
C(14) H(17) 1.00 . . no
C(15) C(16) 1.43(2) . . ?
C(15) C(20) 1.37(2) . . ?
C(16) C(17) 1.43(2) . . ?
C(17) C(18) 1.38(2) . . ?
C(17) C(47) 1.55(2) . . ?
C(18) C(19) 1.41(2) . . ?
C(18) H(18) 0.99 . . no
C(19) C(20) 1.36(2) . . ?
C(19) C(21) 1.52(2) . . ?
C(20) H(19) 0.97 . . no
C(21) C(22) 1.51(2) . . ?
C(21) H(20) 0.95 . . no
C(21) H(21) 0.97 . . no
C(22) C(23) 1.41(2) . . ?
C(22) C(27) 1.33(2) . . ?
C(23) C(24) 1.39(2) . . ?
C(23) H(22) 1.02 . . no
C(24) C(25) 1.45(2) . . ?
C(24) C(51) 1.53(2) . . ?
C(25) C(26) 1.41(2) . . ?
C(26) C(27) 1.44(2) . . ?
C(26) C(28) 1.45(2) . . ?
C(27) H(23) 0.94 . . no
C(28) H(24) 0.96 . . no
C(29) C(30) 1.53(2) . . ?
C(29) C(34) 1.52(2) . . ?
C(29) H(25) 0.96 . . no
C(30) C(31) 1.50(2) . . ?
C(30) H(26) 0.90 . . no
C(30) H(27) 1.02 . . no
C(31) C(32) 1.53(2) . . ?
C(31) H(28) 0.93 . . no
C(31) H(29) 0.97 . . no
C(32) C(33) 1.53(2) . . ?
C(32) H(30) 0.92 . . no
C(32) H(31) 0.96 . . no
C(33) C(34) 1.56(2) . . ?
C(33) H(32) 0.97 . . no
C(33) H(33) 0.99 . . no
C(34) H(34) 0.99 . . no
C(35) C(36) 1.46(2) . . ?
C(35) H(37) 1.00 . . no
C(36) C(37) 1.40(2) . . ?
C(36) C(41) 1.42(2) . . ?
C(37) C(38) 1.41(2) . . ?
C(38) C(39) 1.39(2) . . ?
C(38) C(55) 1.51(2) . . ?
C(39) C(40) 1.40(2) . . ?
C(39) H(38) 1.00 . . no
C(40) C(41) 1.35(2) . . ?
C(40) C(42) 1.54(2) . . ?
C(41) H(39) 0.94 . . no
C(42) H(40) 0.93 . . no
C(42) H(41) 1.00 . . no
C(43) C(44) 1.50(2) . . ?
C(43) C(45) 1.56(2) . . ?
C(43) C(46) 1.52(2) . . ?
C(44) H(43) 0.93 . . no
C(44) H(44) 0.98 . . no
C(44) H(45) 0.95 . . no
C(45) H(46) 0.93 . . no
C(45) H(47) 0.98 . . no
C(45) H(48) 0.94 . . no
C(46) H(49) 1.01 . . no
C(46) H(50) 0.95 . . no
C(46) H(51) 0.98 . . no
C(47) C(48) 1.50(2) . . ?
C(47) C(49) 1.51(2) . . ?
C(47) C(50) 1.55(2) . . ?
C(48) H(52) 1.04 . . no
C(48) H(53) 0.89 . . no
C(48) H(54) 0.95 . . no
C(49) H(55) 1.04 . . no
C(49) H(56) 0.98 . . no
C(49) H(57) 0.89 . . no
C(50) H(58) 0.99 . . no
C(50) H(59) 0.95 . . no
C(50) H(60) 0.92 . . no
C(51) C(52) 1.51(2) . . ?
C(51) C(53) 1.54(2) . . ?
C(51) C(54) 1.58(2) . . ?
C(52) H(62) 0.98 . . no
C(52) H(63) 1.01 . . no
C(52) H(64) 0.92 . . no
C(53) H(65) 0.92 . . no
C(53) H(66) 0.96 . . no
C(53) H(67) 0.98 . . no
C(54) H(68) 0.95 . . no
C(54) H(69) 0.98 . . no
C(54) H(70) 0.92 . . no
C(55) C(56) 1.56(2) . . ?
C(55) C(57) 1.47(2) . . ?
C(55) C(58) 1.54(2) . . ?
C(56) H(71) 0.97 . . no
C(56) H(72) 0.95 . . no
C(56) H(73) 0.94 . . no
C(57) H(74) 0.93 . . no
C(57) H(75) 1.06 . . no
C(57) H(76) 0.97 . . no
C(58) H(77) 0.97 . . no
C(58) H(78) 0.92 . . no
C(58) H(79) 1.00 . . no
C(59) C(60) 1.39(3) . . ?
C(60) H(80) 0.99 . . no
C(60) H(81) 0.98 . . no
C(60) H(82) 1.00 . . no
C(61) H(83) 0.95 . . no
C(61) H(84) 0.95 . . 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
Ni(1) C(60) 3.57(2) . 2_453 no
Ni(2) C(60) 3.59(2) . 2_453 no
Cl(2) C(26) 3.55(1) . 4_455 no
O(1) C(32) 3.43(2) . 4_353 no
N(4) C(20) 3.43(2) . 3_444 no
N(4) C(59) 3.56(2) . 2_453 no
N(5) C(61) 3.38(3) . 3_556 no
N(5) C(35) 3.45(3) . 2_456 no
C(20) C(35) 3.32(2) . 3_544 no
C(20) C(36) 3.53(2) . 3_544 no
C(35) C(59) 3.43(3) . 2_453 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) . . . . 157.9(9) no
Ni(1) O(1) C(1) C(6) . . . . 21(2) no
Ni(1) O(2) C(16) C(15) . . . . 10(2) no
Ni(1) O(2) C(16) C(17) . . . . 168.0(9) no
Ni(1) N(1) C(7) C(6) . . . . 7(2) no
Ni(1) N(1) C(8) C(9) . . . . 167.6(9) no
Ni(1) N(1) C(8) C(13) . . . . 47(1) no
Ni(1) N(2) C(13) C(8) . . . . 23(1) no
Ni(1) N(2) C(13) C(12) . . . . 144.8(9) no
Ni(1) N(2) C(14) C(15) . . . . 17(2) no
Ni(2) O(3) C(25) C(24) . . . . 153.7(9) no
Ni(2) O(3) C(25) C(26) . . . . 27(2) no
Ni(2) O(4) C(37) C(36) . . . . 12(2) no
Ni(2) O(4) C(37) C(38) . . . . 167.9(8) no
Ni(2) N(3) C(28) C(26) . . . . 9(2) no
Ni(2) N(3) C(29) C(30) . . . . 171(1) no
Ni(2) N(3) C(29) C(34) . . . . 48(1) no
Ni(2) N(4) C(34) C(29) . . . . 22(1) no
Ni(2) N(4) C(34) C(33) . . . . 143.2(9) no
Ni(2) N(4) C(35) C(36) . . . . 19(2) no
O(1) Ni(1) O(2) C(16) . . . . 140(1) no
O(1) Ni(1) N(1) C(7) . . . . 24(1) no
O(1) Ni(1) N(1) C(8) . . . . 164.3(8) no
O(1) Ni(1) N(2) C(13) . . . . 90(2) no
O(1) Ni(1) N(2) C(14) . . . . 68(2) no
O(1) C(1) C(2) C(3) . . . . 171(1) no
O(1) C(1) C(2) C(43) . . . . 5(2) no
O(1) C(1) C(6) C(5) . . . . 171(1) no
O(1) C(1) C(6) C(7) . . . . 5(2) no
O(2) Ni(1) O(1) C(1) . . . . 155(1) no
O(2) Ni(1) N(1) C(7) . . . . 136(4) no
O(2) Ni(1) N(1) C(8) . . . . 52(5) no
O(2) Ni(1) N(2) C(13) . . . . 171.6(9) no
O(2) Ni(1) N(2) C(14) . . . . 30(1) no
O(2) C(16) C(15) C(14) . . . . 14(2) no
O(2) C(16) C(15) C(20) . . . . 162(1) no
O(2) C(16) C(17) C(18) . . . . 161(1) no
O(2) C(16) C(17) C(47) . . . . 16(2) no
O(3) Ni(2) O(4) C(37) . . . . 139(1) no
O(3) Ni(2) N(3) C(28) . . . . 27(1) no
O(3) Ni(2) N(3) C(29) . . . . 160.6(8) no
O(3) Ni(2) N(4) C(34) . . . . 84(2) no
O(3) Ni(2) N(4) C(35) . . . . 76(2) no
O(3) C(25) C(24) C(23) . . . . 170(1) no
O(3) C(25) C(24) C(51) . . . . 3(2) no
O(3) C(25) C(26) C(27) . . . . 170(1) no
O(3) C(25) C(26) C(28) . . . . 2(2) no
O(4) Ni(2) O(3) C(25) . . . . 152(1) no
O(4) Ni(2) N(3) C(28) . . . . 135(3) no
O(4) Ni(2) N(3) C(29) . . . . 53(4) no
O(4) Ni(2) N(4) C(34) . . . . 168.1(8) no
O(4) Ni(2) N(4) C(35) . . . . 32(1) no
O(4) C(37) C(36) C(35) . . . . 12(2) no
O(4) C(37) C(36) C(41) . . . . 167(1) no
O(4) C(37) C(38) C(39) . . . . 168(1) no
O(4) C(37) C(38) C(55) . . . . 10(2) no
N(1) Ni(1) O(1) C(1) . . . . 30(1) no
N(1) Ni(1) O(2) C(16) . . . . 108(4) no
N(1) Ni(1) N(2) C(13) . . . . 2.6(9) no
N(1) Ni(1) N(2) C(14) . . . . 156(1) no
N(1) C(7) C(6) C(1) . . . . 13(2) no
N(1) C(7) C(6) C(5) . . . . 163(1) no
N(1) C(8) C(9) C(10) . . . . 178(1) no
N(1) C(8) C(13) N(2) . . . . 42(1) no
N(1) C(8) C(13) C(12) . . . . 168(1) no
N(2) Ni(1) O(1) C(1) . . . . 57(2) no
N(2) Ni(1) O(2) C(16) . . . . 27(1) no
N(2) Ni(1) N(1) C(7) . . . . 143(1) no
N(2) Ni(1) N(1) C(8) . . . . 29.1(9) no
N(2) C(13) C(8) C(9) . . . . 168(1) no
N(2) C(13) C(12) C(11) . . . . 180(1) no
N(2) C(14) C(15) C(16) . . . . 10(2) no
N(2) C(14) C(15) C(20) . . . . 166(1) no
N(3) Ni(2) O(3) C(25) . . . . 35(1) no
N(3) Ni(2) O(4) C(37) . . . . 112(3) no
N(3) Ni(2) N(4) C(34) . . . . 4.6(8) no
N(3) Ni(2) N(4) C(35) . . . . 155(1) no
N(3) C(28) C(26) C(25) . . . . 12(2) no
N(3) C(28) C(26) C(27) . . . . 160(1) no
N(3) C(29) C(30) C(31) . . . . 179(1) no
N(3) C(29) C(34) N(4) . . . . 43(1) no
N(3) C(29) C(34) C(33) . . . . 169(1) no
N(4) Ni(2) O(3) C(25) . . . . 43(2) no
N(4) Ni(2) O(4) C(37) . . . . 29(1) no
N(4) Ni(2) N(3) C(28) . . . . 141(1) no
N(4) Ni(2) N(3) C(29) . . . . 31.0(8) no
N(4) C(34) C(29) C(30) . . . . 171.3(9) no
N(4) C(34) C(33) C(32) . . . . 178(1) no
N(4) C(35) C(36) C(37) . . . . 8(2) no
N(4) C(35) C(36) C(41) . . . . 170(1) no
C(1) C(2) C(3) C(4) . . . . 2(2) no
C(1) C(2) C(43) C(44) . . . . 55(2) no
C(1) C(2) C(43) C(45) . . . . 69(2) no
C(1) C(2) C(43) C(46) . . . . 176(1) no
C(1) C(6) C(5) C(4) . . . . 0(2) no
C(2) C(1) C(6) C(5) . . . . 8(2) no
C(2) C(1) C(6) C(7) . . . . 177(1) no
C(2) C(3) C(4) C(5) . . . . 5(2) no
C(2) C(3) C(4) C(42) . . . . 161(1) no
C(3) C(2) C(1) C(6) . . . . 8(2) no
C(3) C(2) C(43) C(44) . . . . 130(2) no
C(3) C(2) C(43) C(45) . . . . 106(2) no
C(3) C(2) C(43) C(46) . . . . 9(2) no
C(3) C(4) C(5) C(6) . . . . 7(2) no
C(3) C(4) C(42) C(40) . . . . 70(2) no
C(4) C(3) C(2) C(43) . . . . 178(1) no
C(4) C(5) C(6) C(7) . . . . 176(1) no
C(4) C(42) C(40) C(39) . . . . 92(2) no
C(4) C(42) C(40) C(41) . . . . 74(2) no
C(5) C(4) C(42) C(40) . . . . 95(2) no
C(6) C(1) C(2) C(43) . . . . 176(1) no
C(6) C(5) C(4) C(42) . . . . 159(1) no
C(6) C(7) N(1) C(8) . . . . 178(1) no
C(7) N(1) C(8) C(9) . . . . 5(2) no
C(7) N(1) C(8) C(13) . . . . 126(1) no
C(8) C(9) C(10) C(11) . . . . 54(2) no
C(8) C(13) N(2) C(14) . . . . 178(1) no
C(8) C(13) C(12) C(11) . . . . 60(2) no
C(9) C(8) C(13) C(12) . . . . 66(2) no
C(9) C(10) C(11) C(12) . . . . 54(2) no
C(10) C(9) C(8) C(13) . . . . 61(2) no
C(10) C(11) C(12) C(13) . . . . 55(2) no
C(12) C(13) N(2) C(14) . . . . 56(2) no
C(13) N(2) C(14) C(15) . . . . 174(1) no
C(14) C(15) C(16) C(17) . . . . 168(1) no
C(14) C(15) C(20) C(19) . . . . 179(1) no
C(15) C(16) C(17) C(18) . . . . 17(2) no
C(15) C(16) C(17) C(47) . . . . 166(1) no
C(15) C(20) C(19) C(18) . . . . 9(2) no
C(15) C(20) C(19) C(21) . . . . 163(1) no
C(16) C(15) C(20) C(19) . . . . 2(2) no
C(16) C(17) C(18) C(19) . . . . 6(2) no
C(16) C(17) C(47) C(48) . . . . 52(2) no
C(16) C(17) C(47) C(49) . . . . 74(2) no
C(16) C(17) C(47) C(50) . . . . 170(1) no
C(17) C(16) C(15) C(20) . . . . 15(2) no
C(17) C(18) C(19) C(20) . . . . 7(2) no
C(17) C(18) C(19) C(21) . . . . 165(1) no
C(18) C(17) C(47) C(48) . . . . 131(2) no
C(18) C(17) C(47) C(49) . . . . 102(2) no
C(18) C(17) C(47) C(50) . . . . 13(2) no
C(18) C(19) C(21) C(22) . . . . 93(1) no
C(19) C(18) C(17) C(47) . . . . 177(1) no
C(19) C(21) C(22) C(23) . . . . 71(2) no
C(19) C(21) C(22) C(27) . . . . 93(2) no
C(20) C(19) C(21) C(22) . . . . 78(2) no
C(21) C(22) C(23) C(24) . . . . 161(1) no
C(21) C(22) C(27) C(26) . . . . 161(1) no
C(22) C(23) C(24) C(25) . . . . 3(2) no
C(22) C(23) C(24) C(51) . . . . 177(1) no
C(22) C(27) C(26) C(25) . . . . 4(2) no
C(22) C(27) C(26) C(28) . . . . 175(1) no
C(23) C(22) C(27) C(26) . . . . 3(2) no
C(23) C(24) C(25) C(26) . . . . 10(2) no
C(23) C(24) C(51) C(52) . . . . 136(1) no
C(23) C(24) C(51) C(53) . . . . 14(2) no
C(23) C(24) C(51) C(54) . . . . 103(1) no
C(24) C(23) C(22) C(27) . . . . 4(2) no
C(24) C(25) C(26) C(27) . . . . 11(2) no
C(24) C(25) C(26) C(28) . . . . 178(1) no
C(25) C(24) C(51) C(52) . . . . 51(2) no
C(25) C(24) C(51) C(53) . . . . 173(1) no
C(25) C(24) C(51) C(54) . . . . 70(2) no
C(26) C(25) C(24) C(51) . . . . 176(1) no
C(26) C(28) N(3) C(29) . . . . 180(1) no
C(28) N(3) C(29) C(30) . . . . 1(2) no
C(28) N(3) C(29) C(34) . . . . 125(1) no
C(29) C(30) C(31) C(32) . . . . 57(2) no
C(29) C(34) N(4) C(35) . . . . 177(1) no
C(29) C(34) C(33) C(32) . . . . 58(2) no
C(30) C(29) C(34) C(33) . . . . 63(1) no
C(30) C(31) C(32) C(33) . . . . 56(2) no
C(31) C(30) C(29) C(34) . . . . 62(2) no
C(31) C(32) C(33) C(34) . . . . 55(2) no
C(33) C(34) N(4) C(35) . . . . 56(2) no
C(34) N(4) C(35) C(36) . . . . 178(1) no
C(35) C(36) C(37) C(38) . . . . 168(1) no
C(35) C(36) C(41) C(40) . . . . 177(1) no
C(36) C(37) C(38) C(39) . . . . 12(2) no
C(36) C(37) C(38) C(55) . . . . 169(1) no
C(36) C(41) C(40) C(39) . . . . 6(2) no
C(36) C(41) C(40) C(42) . . . . 161(1) no
C(37) C(36) C(41) C(40) . . . . 4(2) no
C(37) C(38) C(39) C(40) . . . . 3(2) no
C(37) C(38) C(55) C(56) . . . . 177(1) no
C(37) C(38) C(55) C(57) . . . . 62(2) no
C(37) C(38) C(55) C(58) . . . . 59(2) no
C(38) C(37) C(36) C(41) . . . . 13(2) no
C(38) C(39) C(40) C(41) . . . . 6(2) no
C(38) C(39) C(40) C(42) . . . . 160(1) no
C(39) C(38) C(55) C(56) . . . . 5(2) no
C(39) C(38) C(55) C(57) . . . . 116(2) no
C(39) C(38) C(55) C(58) . . . . 123(1) no
C(40) C(39) C(38) C(55) . . . . 179(1) no
