#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:01:10 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301838 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/10/4321024.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_4321024
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            'C46 H48 Cl4 N4 Ni2 O8'
_chemical_formula_weight         1044.12
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                106.29(2)
_cell_angle_beta                 91
_cell_angle_gamma                68
_cell_formula_units_Z            1
_cell_length_a                   10.366(4)
_cell_length_b                   12.170(3)
_cell_length_c                   10.021(2)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    299.2
_cell_measurement_theta_max      11.4
_cell_measurement_theta_min      10.2
_cell_volume                     1119.6(6)
_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      0.02525
_diffrn_orient_matrix_UB_12      0.09135
_diffrn_orient_matrix_UB_13      0.03062
_diffrn_orient_matrix_UB_21      0.08200
_diffrn_orient_matrix_UB_22      0.00993
_diffrn_orient_matrix_UB_23      0.05888
_diffrn_orient_matrix_UB_31      0.05864
_diffrn_orient_matrix_UB_32      0.00739
_diffrn_orient_matrix_UB_33      0.08048
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Xray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.03297
_diffrn_reflns_av_sigmaI/netI    0.082
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       11
_diffrn_reflns_number            3564
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.83
_diffrn_standards_decay_%        38.80
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.132
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   '\y scans (North,Phillips & Matthews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             540.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.55
_refine_diff_density_min         0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.740
_refine_ls_goodness_of_fit_ref   1.940
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     354
_refine_ls_number_reflns         2385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0520
_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) + 0.00007|Fo|²]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0580
_refine_ls_wR_factor_ref         0.0530
_reflns_number_gt                2385
_reflns_number_total             3326
_reflns_threshold_expression     I>2.00σ(I)
_cod_data_source_file            ic990935k_2.cif
_cod_data_source_block           '_zl0383'
_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        1126.3(5)
_cod_original_sg_symbol_H-M      'P 1        '
_cod_original_formula_sum        'C46 H48 Cl4 N4 O8 Ni2 '
_cod_database_code               4321024
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +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) 0.4673 0.1620 0.5523 0.0413(4) 1.000 . Uani c ?
Ni(2) 0.2745(1) 0.2789(1) 0.9015(1) 0.0421(5) 1.000 . Uani d ?
Cl(1) 0.7461(9) 0.7029(5) 0.5702(6) 0.236(3) 1.000 . Uani d ?
Cl(2) 0.8567(6) 0.7785(5) 0.3745(7) 0.186(2) 1.000 . Uani d ?
Cl(3) 0.0835(8) 0.7276(6) 0.8659(6) 0.197(3) 1.000 . Uani d ?
Cl(4) -0.1434(5) 0.6931(5) 0.9633(6) 0.195(2) 1.000 . Uani d ?
O(1) 0.4377(9) 0.0152(7) 0.4872(8) 0.052(3) 1.000 . Uani d ?
O(2) 0.0000(9) -0.0716(7) 0.2031(9) 0.061(3) 1.000 . Uani d ?
O(3) -0.1965(9) 0.2075(8) 0.4177(8) 0.062(3) 1.000 . Uani d ?
O(4) 0.1437(9) 0.3663(8) 0.8019(8) 0.049(3) 1.000 . Uani d ?
O(5) 0.298(1) 0.4261(7) 0.978(1) 0.065(3) 1.000 . Uani d ?
O(6) 0.7411(9) 0.5079(8) 1.224(1) 0.077(3) 1.000 . Uani d ?
O(7) 0.9437(9) 0.2166(8) 1.0287(8) 0.061(3) 1.000 . Uani d ?
O(8) 0.6086(8) 0.0751(8) 0.6416(9) 0.052(3) 1.000 . Uani d ?
N(1) 0.260(1) 0.1241(8) 0.816(1) 0.047(3) 1.000 . Uani d ?
N(2) 0.400(1) 0.1983(9) 1.0133(9) 0.042(3) 1.000 . Uani d ?
N(3) 0.509(1) 0.2995(7) 0.6103(9) 0.039(3) 1.000 . Uani d ?
N(4) 0.324(1) 0.2501(8) 0.466(1) 0.045(3) 1.000 . Uani d ?
C(1) 0.336(1) 0.002(1) 0.412(1) 0.042(3) 1.000 . Uiso d ?
C(2) 0.241(1) 0.088(1) 0.355(1) 0.037(3) 1.000 . Uiso d ?
C(3) 0.131(1) 0.065(1) 0.283(1) 0.044(3) 1.000 . Uiso d ?
C(4) 0.111(1) -0.046(1) 0.264(1) 0.047(3) 1.000 . Uiso d ?
C(5) 0.206(1) -0.133(1) 0.308(1) 0.052(3) 1.000 . Uiso d ?
C(6) 0.314(1) -0.116(1) 0.379(1) 0.049(3) 1.000 . Uiso d ?
C(7) -0.125(1) 0.020(1) 0.220(1) 0.050(3) 1.000 . Uiso d ?
C(8) -0.193(1) 0.084(1) 0.366(1) 0.061(4) 1.000 . Uiso d ?
C(9) -0.111(1) 0.233(1) 0.521(1) 0.048(3) 1.000 . Uiso d ?
C(10) -0.010(1) 0.156(1) 0.582(1) 0.047(3) 1.000 . Uiso d ?
C(11) 0.073(1) 0.195(1) 0.678(1) 0.050(4) 1.000 . Uiso d ?
C(12) 0.067(1) 0.320(1) 0.718(1) 0.046(3) 1.000 . Uiso d ?
C(13) -0.038(1) 0.402(1) 0.653(1) 0.047(3) 1.000 . Uiso d ?
C(14) -0.124(1) 0.360(1) 0.558(1) 0.048(3) 1.000 . Uiso d ?
C(15) 0.176(1) 0.1060(9) 0.731(1) 0.039(3) 1.000 . Uiso d ?
C(16) 0.3690(9) 0.0247(8) 0.8526(9) 0.048(2) 1.000 . Uiso d ?
C(17) 0.348(1) -0.095(1) 0.832(1) 0.053(3) 1.000 . Uiso d ?
C(18) 0.464(1) -0.1859(8) 0.884(1) 0.057(2) 1.000 . Uiso d ?
C(19) 0.4844(9) -0.1306(8) 1.0381(9) 0.047(2) 1.000 . Uiso d ?
C(20) 0.510(1) -0.012(1) 1.058(1) 0.054(3) 1.000 . Uiso d ?
C(21) 0.3902(9) 0.0784(7) 1.0071(9) 0.045(2) 1.000 . Uiso d ?
C(22) 0.487(1) 0.237(1) 1.085(1) 0.045(3) 1.000 . Uiso d ?
C(23) 0.500(1) 0.353(1) 1.101(1) 0.042(3) 1.000 . Uiso d ?
C(24) 0.403(1) 0.442(1) 1.046(1) 0.046(4) 1.000 . Uiso d ?
C(25) 0.418(1) 0.553(1) 1.059(1) 0.052(3) 1.000 . Uiso d ?
C(26) 0.530(1) 0.5716(9) 1.117(1) 0.047(3) 1.000 . Uiso d ?
C(27) 0.629(1) 0.481(1) 1.173(1) 0.051(3) 1.000 . Uiso d ?
C(28) 0.615(1) 0.375(1) 1.169(1) 0.047(3) 1.000 . Uiso d ?
C(29) 0.879(1) 0.409(1) 1.222(1) 0.063(4) 1.000 . Uiso d ?
C(30) 0.951(1) 0.336(1) 1.077(1) 0.057(3) 1.000 . Uiso d ?
C(31) 0.857(1) 0.189(1) 0.927(1) 0.042(3) 1.000 . Uiso d ?
C(32) 0.771(1) 0.271(1) 0.869(1) 0.044(3) 1.000 . Uiso d ?
C(33) 0.680(1) 0.236(1) 0.772(1) 0.040(3) 1.000 . Uiso d ?
C(34) 0.690(1) 0.114(1) 0.731(1) 0.038(3) 1.000 . Uiso d ?
C(35) 0.784(1) 0.034(1) 0.793(1) 0.052(4) 1.000 . Uiso d ?
C(36) 0.867(1) 0.068(1) 0.884(1) 0.052(3) 1.000 . Uiso d ?
C(37) 0.597(1) 0.322(1) 0.702(1) 0.044(3) 1.000 . Uiso d ?
C(38) 0.4392(9) 0.3897(7) 0.5325(8) 0.041(2) 1.000 . Uiso d ?
C(39) 0.434(1) 0.5228(9) 0.594(1) 0.050(3) 1.000 . Uiso d ?
C(40) 0.351(1) 0.6004(8) 0.4996(9) 0.055(2) 1.000 . Uiso d ?
C(41) 0.211(1) 0.5957(8) 0.476(1) 0.054(2) 1.000 . Uiso d ?
C(42) 0.221(1) 0.461(1) 0.417(1) 0.048(3) 1.000 . Uiso d ?
C(43) 0.3006(9) 0.3840(7) 0.5108(9) 0.041(2) 1.000 . Uiso d ?
C(44) 0.237(1) 0.213(1) 0.388(1) 0.042(3) 1.000 . Uiso d ?
C(45) 0.721(2) 0.778(1) 0.453(2) 0.101(6) 1.000 . Uani d ?
C(46) 0.034(1) 0.662(1) 0.980(1) 0.080(4) 1.000 . Uani d ?
H(1) 0.0671 0.1261 0.2414 0.053 1.000 . Uiso c ?
H(2) 0.2016 -0.2110 0.2984 0.072 1.000 . Uiso c ?
H(3) 0.3864 -0.1799 0.4068 0.055 1.000 . Uiso c ?
H(4) -0.1162 0.0826 0.1833 0.056 1.000 . Uiso c ?
H(5) -0.1878 0.0120 0.1654 0.056 1.000 . Uiso c ?
H(6) -0.1442 0.0392 0.4277 0.070 1.000 . Uiso c ?
H(7) -0.2877 0.0885 0.3695 0.070 1.000 . Uiso c ?
H(8) 0.0113 0.0747 0.5568 0.056 1.000 . Uiso c ?
H(9) -0.0498 0.4841 0.6762 0.060 1.000 . Uiso c ?
H(10) -0.1910 0.4179 0.5208 0.061 1.000 . Uiso c ?
H(11) 0.1777 0.0251 0.6970 0.053 1.000 . Uiso c ?
H(12) 0.4524 0.0057 0.7998 0.057 1.000 . Uiso c ?
H(13) 0.2597 -0.0762 0.8842 0.075 1.000 . Uiso c ?
H(14) 0.3354 -0.1268 0.7359 0.075 1.000 . Uiso c ?
H(15) 0.4453 -0.2595 0.8724 0.079 1.000 . Uiso c ?
H(16) 0.5477 -0.2084 0.8257 0.079 1.000 . Uiso c ?
H(17) 0.4044 -0.1144 1.0939 0.067 1.000 . Uiso c ?
H(18) 0.5631 -0.1890 1.0654 0.067 1.000 . Uiso c ?
H(19) 0.5186 -0.0242 1.1536 0.058 1.000 . Uiso c ?
H(20) 0.5945 -0.0276 1.0053 0.058 1.000 . Uiso c ?
H(21) 0.3068 0.0951 1.0609 0.054 1.000 . Uiso c ?
H(22) 0.5525 0.1839 1.1308 0.047 1.000 . Uiso c ?
H(23) 0.3610 0.6157 1.0248 0.076 1.000 . Uiso c ?
H(24) 0.5484 0.6458 1.1278 0.065 1.000 . Uiso c ?
H(25) 0.6722 0.3156 1.2056 0.060 1.000 . Uiso c ?
H(26) 0.9390 0.4480 1.2726 0.084 1.000 . Uiso c ?
H(27) 0.8676 0.3547 1.2659 0.084 1.000 . Uiso c ?
H(28) 1.0465 0.3260 1.0768 0.076 1.000 . Uiso c ?
H(29) 0.9084 0.3809 1.0122 0.076 1.000 . Uiso c ?
H(30) 0.7609 0.3562 0.8934 0.058 1.000 . Uiso c ?
H(31) 0.7897 -0.0523 0.7659 0.064 1.000 . Uiso c ?
H(32) 0.9307 0.0097 0.9248 0.064 1.000 . Uiso c ?
H(33) 0.6003 0.4014 0.7252 0.060 1.000 . Uiso c ?
H(34) 0.4885 0.3602 0.4421 0.049 1.000 . Uiso c ?
H(35) 0.3803 0.5579 0.6830 0.072 1.000 . Uiso c ?
H(36) 0.5198 0.5262 0.6007 0.072 1.000 . Uiso c ?
H(37) 0.3417 0.6835 0.5416 0.073 1.000 . Uiso c ?
H(38) 0.4055 0.5700 0.4123 0.073 1.000 . Uiso c ?
H(39) 0.1577 0.6313 0.5609 0.078 1.000 . Uiso c ?
H(40) 0.1729 0.6384 0.4103 0.078 1.000 . Uiso c ?
H(41) 0.1288 0.4621 0.4134 0.072 1.000 . Uiso c ?
H(42) 0.2657 0.4280 0.3253 0.072 1.000 . Uiso c ?
H(43) 0.2494 0.4197 0.5968 0.047 1.000 . Uiso c ?
H(44) 0.1711 0.2707 0.3516 0.061 1.000 . Uiso c ?
H(45) 0.6697 0.7406 0.3852 0.122 1.000 . Uiso c ?
H(46) 0.6605 0.8598 0.5000 0.122 1.000 . Uiso c ?
H(47) 0.0835 0.5733 0.9576 0.103 1.000 . Uiso c ?
H(48) 0.0480 0.6958 1.0764 0.103 1.000 . Uiso c ?
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 46 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
H 0 48 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N 0 4 0.004 0.003
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O 0 8 0.008 0.006
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Ni 0 2 0.285 1.113
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl 0 4 0.132 0.159
;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
1 2 1
1 3 0
1 2 2
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(8) 84.8(5) . . . ?
O(1) Ni(1) N(3) 176.0(6) . . . ?
O(1) Ni(1) N(4) 95.3(6) . . . ?
O(8) Ni(1) N(3) 93.1(6) . . . ?
O(8) Ni(1) N(4) 178.8(5) . . . ?
N(3) Ni(1) N(4) 86.9(6) . . . ?
O(4) Ni(2) O(5) 84.5(5) . . . ?
O(4) Ni(2) N(1) 96.4(6) . . . ?
O(4) Ni(2) N(2) 176.1(5) . . . ?
O(5) Ni(2) N(1) 176.6(6) . . . ?
O(5) Ni(2) N(2) 93.4(5) . . . ?
N(1) Ni(2) N(2) 85.9(6) . . . ?
Ni(1) O(1) C(1) 124(1) . . . ?
C(4) O(2) C(7) 119(1) . . . ?
C(8) O(3) C(9) 119(1) . . . ?
Ni(2) O(4) C(12) 124(1) . . . ?
Ni(2) O(5) C(24) 127(1) . . . ?
C(27) O(6) C(29) 122(1) . . . ?
C(30) O(7) C(31) 122(1) . . . ?
Ni(1) O(8) C(34) 130(1) . . . ?
Ni(2) N(1) C(15) 125(1) . . . ?
Ni(2) N(1) C(16) 112(1) . . . ?
C(15) N(1) C(16) 123(1) . . . ?
Ni(2) N(2) C(21) 111.6(9) . . . ?
Ni(2) N(2) C(22) 126(1) . . . ?
C(21) N(2) C(22) 123(1) . . . ?
Ni(1) N(3) C(37) 128(1) . . . ?
Ni(1) N(3) C(38) 112.2(9) . . . ?
C(37) N(3) C(38) 119(1) . . . ?
Ni(1) N(4) C(43) 112(1) . . . ?
Ni(1) N(4) C(44) 129(1) . . . ?
C(43) N(4) C(44) 119(1) . . . ?
O(1) C(1) C(2) 127(2) . . . ?
O(1) C(1) C(6) 119(2) . . . ?
C(2) C(1) C(6) 114(2) . . . ?
C(1) C(2) C(3) 122(2) . . . ?
C(1) C(2) C(44) 121(2) . . . ?
C(3) C(2) C(44) 116(2) . . . ?
C(2) C(3) C(4) 122(2) . . . ?
C(2) C(3) H(1) 120.7 . . . no
C(4) C(3) H(1) 117.6 . . . no
O(2) C(4) C(3) 125(2) . . . ?
O(2) C(4) C(5) 118(2) . . . ?
C(3) C(4) C(5) 117(2) . . . ?
C(4) C(5) C(6) 124(2) . . . ?
C(4) C(5) H(2) 123.1 . . . no
C(6) C(5) H(2) 113.2 . . . no
C(1) C(6) C(5) 122(2) . . . ?
C(1) C(6) H(3) 114.4 . . . no
C(5) C(6) H(3) 123.8 . . . no
O(2) C(7) C(8) 118(1) . . . ?
O(2) C(7) H(4) 108.3 . . . no
O(2) C(7) H(5) 108.3 . . . no
C(8) C(7) H(4) 107.2 . . . no
C(8) C(7) H(5) 107.7 . . . no
H(4) C(7) H(5) 107.3 . . . no
O(3) C(8) C(7) 113(1) . . . ?
O(3) C(8) H(6) 108.1 . . . no
O(3) C(8) H(7) 106.9 . . . no
C(7) C(8) H(6) 110.2 . . . no
C(7) C(8) H(7) 110.3 . . . no
H(6) C(8) H(7) 108.3 . . . no
O(3) C(9) C(10) 131(2) . . . ?
O(3) C(9) C(14) 112(1) . . . ?
C(10) C(9) C(14) 117(2) . . . ?
C(9) C(10) C(11) 124(2) . . . ?
C(9) C(10) H(8) 112.4 . . . no
C(11) C(10) H(8) 123.7 . . . no
C(10) C(11) C(12) 122(2) . . . ?
C(10) C(11) C(15) 118(2) . . . ?
C(12) C(11) C(15) 120(2) . . . ?
O(4) C(12) C(11) 127(2) . . . ?
O(4) C(12) C(13) 117(2) . . . ?
C(11) C(12) C(13) 115(2) . . . ?
C(12) C(13) C(14) 122(2) . . . ?
C(12) C(13) H(9) 119.9 . . . no
C(14) C(13) H(9) 118.5 . . . no
C(9) C(14) C(13) 120(2) . . . ?
C(9) C(14) H(10) 121.8 . . . no
C(13) C(14) H(10) 117.8 . . . no
N(1) C(15) C(11) 127(2) . . . ?
N(1) C(15) H(11) 117.3 . . . no
C(11) C(15) H(11) 115.6 . . . no
N(1) C(16) C(17) 118(1) . . . ?
N(1) C(16) C(21) 106(1) . . . ?
N(1) C(16) H(12) 108.6 . . . no
C(17) C(16) C(21) 110(1) . . . ?
C(17) C(16) H(12) 106.7 . . . no
C(21) C(16) H(12) 107.2 . . . no
C(16) C(17) C(18) 112(1) . . . ?
C(16) C(17) H(13) 107.7 . . . no
C(16) C(17) H(14) 109.2 . . . no
C(18) C(17) H(13) 108.7 . . . no
C(18) C(17) H(14) 112.7 . . . no
H(13) C(17) H(14) 106.1 . . . no
C(17) C(18) C(19) 112(1) . . . ?
C(17) C(18) H(15) 109.8 . . . no
C(17) C(18) H(16) 107.1 . . . no
C(19) C(18) H(15) 110.9 . . . no
C(19) C(18) H(16) 110.3 . . . no
H(15) C(18) H(16) 107.0 . . . no
C(18) C(19) C(20) 111(1) . . . ?
C(18) C(19) H(17) 109.0 . . . no
C(18) C(19) H(18) 108.9 . . . no
C(20) C(19) H(17) 109.4 . . . no
C(20) C(19) H(18) 108.8 . . . no
H(17) C(19) H(18) 109.5 . . . no
C(19) C(20) C(21) 109(1) . . . ?
C(19) C(20) H(19) 111.1 . . . no
C(19) C(20) H(20) 110.5 . . . no
C(21) C(20) H(19) 109.4 . . . no
C(21) C(20) H(20) 108.3 . . . no
H(19) C(20) H(20) 108.3 . . . no
N(2) C(21) C(16) 104(1) . . . ?
N(2) C(21) C(20) 117(1) . . . ?
N(2) C(21) H(21) 107.7 . . . no
C(16) C(21) C(20) 112(1) . . . ?
C(16) C(21) H(21) 107.2 . . . no
C(20) C(21) H(21) 108.2 . . . no
N(2) C(22) C(23) 126(2) . . . ?
N(2) C(22) H(22) 118.4 . . . no
C(23) C(22) H(22) 115.2 . . . no
C(22) C(23) C(24) 120(2) . . . ?
C(22) C(23) C(28) 119(2) . . . ?
C(24) C(23) C(28) 121(2) . . . ?
O(5) C(24) C(23) 124(2) . . . ?
O(5) C(24) C(25) 116(2) . . . ?
C(23) C(24) C(25) 120(2) . . . ?
C(24) C(25) C(26) 119(2) . . . ?
C(24) C(25) H(23) 125.9 . . . no
C(26) C(25) H(23) 114.5 . . . no
C(25) C(26) C(27) 121(2) . . . ?
C(25) C(26) H(24) 123.9 . . . no
C(27) C(26) H(24) 115.3 . . . no
O(6) C(27) C(26) 115(2) . . . ?
O(6) C(27) C(28) 123(2) . . . ?
C(26) C(27) C(28) 122(2) . . . ?
C(23) C(28) C(27) 117(2) . . . ?
C(23) C(28) H(25) 117.3 . . . no
C(27) C(28) H(25) 125.8 . . . no
O(6) C(29) C(30) 114(2) . . . ?
O(6) C(29) H(26) 107.6 . . . no
O(6) C(29) H(27) 108.7 . . . no
C(30) C(29) H(26) 107.5 . . . no
C(30) C(29) H(27) 108.6 . . . no
H(26) C(29) H(27) 110.0 . . . no
O(7) C(30) C(29) 114(1) . . . ?
O(7) C(30) H(28) 108.2 . . . no
O(7) C(30) H(29) 108.4 . . . no
C(29) C(30) H(28) 109.4 . . . no
C(29) C(30) H(29) 108.9 . . . no
H(28) C(30) H(29) 108.1 . . . no
O(7) C(31) C(32) 124(2) . . . ?
O(7) C(31) C(36) 116(2) . . . ?
C(32) C(31) C(36) 120(2) . . . ?
C(31) C(32) C(33) 119(2) . . . ?
C(31) C(32) H(30) 124.2 . . . no
C(33) C(32) H(30) 116.4 . . . no
C(32) C(33) C(34) 119(2) . . . ?
C(32) C(33) C(37) 118(2) . . . ?
C(34) C(33) C(37) 121(2) . . . ?
O(8) C(34) C(33) 122(2) . . . ?
O(8) C(34) C(35) 120(2) . . . ?
C(33) C(34) C(35) 117(2) . . . ?
C(34) C(35) C(36) 122(2) . . . ?
C(34) C(35) H(31) 117.5 . . . no
C(36) C(35) H(31) 120.1 . . . no
C(31) C(36) C(35) 121(2) . . . ?
C(31) C(36) H(32) 119.7 . . . no
C(35) C(36) H(32) 119.4 . . . no
N(3) C(37) C(33) 124(1) . . . ?
N(3) C(37) H(33) 116.7 . . . no
C(33) C(37) H(33) 119.2 . . . no
N(3) C(38) C(39) 118(1) . . . ?
N(3) C(38) C(43) 106(1) . . . ?
N(3) C(38) H(34) 107.9 . . . no
C(39) C(38) C(43) 113(1) . . . ?
C(39) C(38) H(34) 105.5 . . . no
C(43) C(38) H(34) 107.0 . . . no
C(38) C(39) C(40) 108(1) . . . ?
C(38) C(39) H(35) 108.2 . . . no
C(38) C(39) H(36) 112.4 . . . no
C(40) C(39) H(35) 105.5 . . . no
C(40) C(39) H(36) 110.0 . . . no
H(35) C(39) H(36) 112.5 . . . no
C(39) C(40) C(41) 114(1) . . . ?
C(39) C(40) H(37) 108.0 . . . no
C(39) C(40) H(38) 106.8 . . . no
C(41) C(40) H(37) 109.0 . . . no
C(41) C(40) H(38) 109.8 . . . no
H(37) C(40) H(38) 108.8 . . . no
C(40) C(41) C(42) 111(1) . . . ?
C(40) C(41) H(39) 108.7 . . . no
C(40) C(41) H(40) 107.8 . . . no
C(42) C(41) H(39) 109.2 . . . no
C(42) C(41) H(40) 108.4 . . . no
H(39) C(41) H(40) 111.8 . . . no
C(41) C(42) C(43) 110(1) . . . ?
C(41) C(42) H(41) 108.0 . . . no
C(41) C(42) H(42) 109.2 . . . no
C(43) C(42) H(41) 109.6 . . . no
C(43) C(42) H(42) 110.2 . . . no
H(41) C(42) H(42) 109.6 . . . no
N(4) C(43) C(38) 106(1) . . . ?
N(4) C(43) C(42) 118(1) . . . ?
N(4) C(43) H(43) 108.2 . . . no
C(38) C(43) C(42) 112(1) . . . ?
C(38) C(43) H(43) 107.3 . . . no
C(42) C(43) H(43) 105.5 . . . no
N(4) C(44) C(2) 122(2) . . . ?
N(4) C(44) H(44) 117.0 . . . no
C(2) C(44) H(44) 120.6 . . . no
Cl(1) C(45) Cl(2) 119(2) . . . ?
Cl(1) C(45) H(45) 104.2 . . . no
Cl(1) C(45) H(46) 105.0 . . . no
Cl(2) C(45) H(45) 109.9 . . . no
Cl(2) C(45) H(46) 110.7 . . . no
H(45) C(45) H(46) 107.8 . . . no
Cl(3) C(46) Cl(4) 105(1) . . . ?
Cl(3) C(46) H(47) 113.3 . . . no
Cl(3) C(46) H(48) 113.6 . . . no
Cl(4) C(46) H(47) 109.0 . . . no
Cl(4) C(46) H(48) 109.0 . . . no
H(47) C(46) H(48) 106.6 . . . 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) 1.86(1) . . ?
Ni(1) O(8) 1.84(1) . . ?
Ni(1) N(3) 1.81(1) . . ?
Ni(1) N(4) 1.84(1) . . ?
Ni(2) O(4) 1.85(1) . . ?
Ni(2) O(5) 1.84(1) . . ?
Ni(2) N(1) 1.89(1) . . ?
Ni(2) N(2) 1.87(1) . . ?
Cl(1) C(45) 1.64(2) . . ?
Cl(2) C(45) 1.63(2) . . ?
Cl(3) C(46) 1.75(2) . . ?
Cl(4) C(46) 1.75(2) . . ?
O(1) C(1) 1.31(2) . . ?
O(2) C(4) 1.38(2) . . ?
O(2) C(7) 1.34(2) . . ?
O(3) C(8) 1.44(2) . . ?
O(3) C(9) 1.38(2) . . ?
O(4) C(12) 1.30(2) . . ?
O(5) C(24) 1.31(2) . . ?
O(6) C(27) 1.36(2) . . ?
O(6) C(29) 1.50(2) . . ?
O(7) C(30) 1.42(2) . . ?
O(7) C(31) 1.39(2) . . ?
O(8) C(34) 1.32(2) . . ?
N(1) C(15) 1.24(2) . . ?
N(1) C(16) 1.45(2) . . ?
N(2) C(21) 1.48(2) . . ?
N(2) C(22) 1.28(2) . . ?
N(3) C(37) 1.32(2) . . ?
N(3) C(38) 1.48(1) . . ?
N(4) C(43) 1.49(2) . . ?
N(4) C(44) 1.30(2) . . ?
C(1) C(2) 1.39(2) . . ?
C(1) C(6) 1.48(2) . . ?
C(2) C(3) 1.40(2) . . ?
C(2) C(44) 1.45(2) . . ?
C(3) C(4) 1.41(2) . . ?
C(3) H(1) 0.98 . . no
C(4) C(5) 1.33(2) . . ?
C(5) C(6) 1.36(2) . . ?
C(5) H(2) 0.94 . . no
C(6) H(3) 0.96 . . no
C(7) C(8) 1.50(2) . . ?
C(7) H(4) 0.97 . . no
C(7) H(5) 0.96 . . no
C(8) H(6) 0.95 . . no
C(8) H(7) 0.97 . . no
C(9) C(10) 1.38(2) . . ?
C(9) C(14) 1.44(2) . . ?
C(10) C(11) 1.38(2) . . ?
C(10) H(8) 0.95 . . no
C(11) C(12) 1.43(2) . . ?
C(11) C(15) 1.42(2) . . ?
C(12) C(13) 1.46(2) . . ?
C(13) C(14) 1.41(2) . . ?
C(13) H(9) 0.92 . . no
C(14) H(10) 0.94 . . no
C(15) H(11) 0.94 . . no
C(16) C(17) 1.51(2) . . ?
C(16) C(21) 1.55(2) . . ?
C(16) H(12) 0.95 . . no
C(17) C(18) 1.51(2) . . ?
C(17) H(13) 0.99 . . no
C(17) H(14) 0.95 . . no
C(18) C(19) 1.54(2) . . ?
C(18) H(15) 0.96 . . no
C(18) H(16) 0.97 . . no
C(19) C(20) 1.52(2) . . ?
C(19) H(17) 0.94 . . no
C(19) H(18) 0.96 . . no
C(20) C(21) 1.52(2) . . ?
C(20) H(19) 0.95 . . no
C(20) H(20) 0.97 . . no
C(21) H(21) 0.96 . . no
C(22) C(23) 1.42(2) . . ?
C(22) H(22) 0.96 . . no
C(23) C(24) 1.41(2) . . ?
C(23) C(28) 1.43(2) . . ?
C(24) C(25) 1.39(2) . . ?
C(25) C(26) 1.35(2) . . ?
C(25) H(23) 0.93 . . no
C(26) C(27) 1.44(2) . . ?
C(26) H(24) 0.97 . . no
C(27) C(28) 1.35(2) . . ?
C(28) H(25) 0.91 . . no
C(29) C(30) 1.52(2) . . ?
C(29) H(26) 0.96 . . no
C(29) H(27) 0.93 . . no
C(30) H(28) 0.95 . . no
C(30) H(29) 0.96 . . no
C(31) C(32) 1.34(2) . . ?
C(31) C(36) 1.37(2) . . ?
C(32) C(33) 1.43(2) . . ?
C(32) H(30) 0.96 . . no
C(33) C(34) 1.39(2) . . ?
C(33) C(37) 1.43(2) . . ?
C(34) C(35) 1.38(2) . . ?
C(35) C(36) 1.32(2) . . ?
C(35) H(31) 0.99 . . no
C(36) H(32) 0.96 . . no
C(37) H(33) 0.94 . . no
C(38) C(39) 1.55(2) . . ?
C(38) C(43) 1.47(2) . . ?
C(38) H(34) 0.96 . . no
C(39) C(40) 1.55(2) . . ?
C(39) H(35) 0.96 . . no
C(39) H(36) 0.90 . . no
C(40) C(41) 1.48(2) . . ?
C(40) H(37) 0.95 . . no
C(40) H(38) 0.96 . . no
C(41) C(42) 1.54(2) . . ?
C(41) H(39) 0.93 . . no
C(41) H(40) 0.95 . . no
C(42) C(43) 1.53(2) . . ?
C(42) H(41) 0.95 . . no
C(42) H(42) 0.95 . . no
C(43) H(43) 0.93 . . no
C(44) H(44) 0.93 . . no
C(45) H(45) 0.97 . . no
C(45) H(46) 0.95 . . no
C(46) H(47) 0.97 . . no
C(46) H(48) 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
Ni(2) C(30) 3.58(2) . 1_455 no
Cl(2) O(2) 3.52(1) . 1_665 no
Cl(2) C(8) 3.59(2) . 1_665 no
Cl(3) O(2) 3.48(1) . 1_566 no
O(1) C(45) 3.23(3) . 1_545 no
O(2) C(46) 3.28(2) . 1_544 no
O(3) C(37) 3.26(2) . 1_455 no
O(3) N(3) 3.31(2) . 1_455 no
O(4) C(46) 3.31(2) . . no
O(5) C(46) 3.16(2) . . no
O(6) C(45) 3.38(2) . 1_556 no
O(7) C(15) 3.51(2) . 1_655 no
O(7) N(1) 3.60(2) . 1_655 no
O(8) C(45) 3.35(2) . 1_545 no
O(8) C(8) 3.54(2) . 1_655 no
C(7) C(36) 3.57(2) . 1_454 no
C(9) C(37) 3.24(2) . 1_455 no
C(9) C(33) 3.36(2) . 1_455 no
C(9) C(32) 3.57(2) . 1_455 no
C(10) C(32) 3.34(1) . 1_455 no
C(10) C(33) 3.46(2) . 1_455 no
C(11) C(32) 3.40(2) . 1_455 no
C(11) C(31) 3.44(2) . 1_455 no
C(14) C(37) 3.50(2) . 1_455 no
C(14) C(29) 3.58(2) . 1_454 no
C(15) C(31) 3.55(2) . 1_455 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) . . . . 7(2) no
Ni(1) O(1) C(1) C(6) . . . . 173(1) no
Ni(1) O(8) C(34) C(33) . . . . 0(2) no
Ni(1) O(8) C(34) C(35) . . . . 176(1) no
Ni(1) N(3) C(37) C(33) . . . . 1(2) no
Ni(1) N(3) C(38) C(39) . . . . 164.9(9) no
Ni(1) N(3) C(38) C(43) . . . . 38(1) no
Ni(1) N(4) C(43) C(38) . . . . 34(1) no
Ni(1) N(4) C(43) C(42) . . . . 160.5(9) no
Ni(1) N(4) C(44) C(2) . . . . 0(2) no
Ni(2) O(4) C(12) C(11) . . . . 5(2) no
Ni(2) O(4) C(12) C(13) . . . . 176(1) no
Ni(2) O(5) C(24) C(23) . . . . 16(2) no
Ni(2) O(5) C(24) C(25) . . . . 162(1) no
Ni(2) N(1) C(15) C(11) . . . . 0(3) no
Ni(2) N(1) C(16) C(17) . . . . 161.3(9) no
Ni(2) N(1) C(16) C(21) . . . . 37(1) no
Ni(2) N(2) C(21) C(16) . . . . 39(1) no
Ni(2) N(2) C(21) C(20) . . . . 163(1) no
Ni(2) N(2) C(22) C(23) . . . . 4(2) no
O(1) Ni(1) O(8) C(34) . . . . 175(1) no
O(1) Ni(1) N(3) C(37) . . . . 66(9) no
O(1) Ni(1) N(3) C(38) . . . . 109(8) no
O(1) Ni(1) N(4) C(43) . . . . 172.2(9) no
O(1) Ni(1) N(4) C(44) . . . . 0(1) no
O(1) C(1) C(2) C(3) . . . . 176(1) no
O(1) C(1) C(2) C(44) . . . . 7(3) no
O(1) C(1) C(6) C(5) . . . . 177(1) no
O(2) C(4) C(3) C(2) . . . . 176(2) no
O(2) C(4) C(5) C(6) . . . . 175(1) no
O(2) C(7) C(8) O(3) . . . . 110(2) no
O(3) C(9) C(10) C(11) . . . . 176(2) no
O(3) C(9) C(14) C(13) . . . . 175(1) no
O(4) Ni(2) O(5) C(24) . . . . 163(2) no
O(4) Ni(2) N(1) C(15) . . . . 5(1) no
O(4) Ni(2) N(1) C(16) . . . . 169.9(9) no
O(4) Ni(2) N(2) C(21) . . . . 110(9) no
O(4) Ni(2) N(2) C(22) . . . . 72(9) no
O(4) C(12) C(11) C(10) . . . . 177(2) no
O(4) C(12) C(11) C(15) . . . . 2(3) no
O(4) C(12) C(13) C(14) . . . . 178(1) no
O(5) Ni(2) O(4) C(12) . . . . 176(1) no
O(5) Ni(2) N(1) C(15) . . . . 110(11) no
O(5) Ni(2) N(1) C(16) . . . . 65(11) no
O(5) Ni(2) N(2) C(21) . . . . 167(1) no
O(5) Ni(2) N(2) C(22) . . . . 14(1) no
O(5) C(24) C(23) C(22) . . . . 0(3) no
O(5) C(24) C(23) C(28) . . . . 178(2) no
O(5) C(24) C(25) C(26) . . . . 175(2) no
O(6) C(27) C(26) C(25) . . . . 177(1) no
O(6) C(27) C(28) C(23) . . . . 174(2) no
O(6) C(29) C(30) O(7) . . . . 104(2) no
O(7) C(31) C(32) C(33) . . . . 176(1) no
O(7) C(31) C(36) C(35) . . . . 177(1) no
O(8) Ni(1) O(1) C(1) . . . . 176(1) no
O(8) Ni(1) N(3) C(37) . . . . 9(1) no
O(8) Ni(1) N(3) C(38) . . . . 165.8(9) no
O(8) Ni(1) N(4) C(43) . . . . 78(30) no
O(8) Ni(1) N(4) C(44) . . . . 94(30) no
O(8) C(34) C(33) C(32) . . . . 180(1) no
O(8) C(34) C(33) C(37) . . . . 11(2) no
O(8) C(34) C(35) C(36) . . . . 179(1) no
N(1) Ni(2) O(4) C(12) . . . . 7(1) no
N(1) Ni(2) O(5) C(24) . . . . 58(11) no
N(1) Ni(2) N(2) C(21) . . . . 16.1(9) no
N(1) Ni(2) N(2) C(22) . . . . 162(1) no
N(1) C(15) C(11) C(10) . . . . 179(2) no
N(1) C(15) C(11) C(12) . . . . 4(3) no
N(1) C(16) C(17) C(18) . . . . 176(1) no
N(1) C(16) C(21) N(2) . . . . 48(1) no
N(1) C(16) C(21) C(20) . . . . 175(1) no
N(2) Ni(2) O(4) C(12) . . . . 119(9) no
N(2) Ni(2) O(5) C(24) . . . . 20(1) no
N(2) Ni(2) N(1) C(15) . . . . 172(1) no
N(2) Ni(2) N(1) C(16) . . . . 13(1) no
N(2) C(21) C(16) C(17) . . . . 176(1) no
N(2) C(21) C(20) C(19) . . . . 178(1) no
N(2) C(22) C(23) C(24) . . . . 6(3) no
N(2) C(22) C(23) C(28) . . . . 171(2) no
N(3) Ni(1) O(1) C(1) . . . . 127(8) no
N(3) Ni(1) O(8) C(34) . . . . 9(1) no
N(3) Ni(1) N(4) C(43) . . . . 11(1) no
N(3) Ni(1) N(4) C(44) . . . . 176(1) no
N(3) C(37) C(33) C(32) . . . . 180(1) no
N(3) C(37) C(33) C(34) . . . . 11(2) no
N(3) C(38) C(39) C(40) . . . . 177(1) no
N(3) C(38) C(43) N(4) . . . . 44(1) no
N(3) C(38) C(43) C(42) . . . . 173(1) no
N(4) Ni(1) O(1) C(1) . . . . 3(1) no
N(4) Ni(1) O(8) C(34) . . . . 80(30) no
N(4) Ni(1) N(3) C(37) . . . . 170(1) no
N(4) Ni(1) N(3) C(38) . . . . 15.4(9) no
N(4) C(43) C(38) C(39) . . . . 174(1) no
N(4) C(43) C(42) C(41) . . . . 178(1) no
N(4) C(44) C(2) C(1) . . . . 3(2) no
N(4) C(44) C(2) C(3) . . . . 173(1) no
C(1) C(2) C(3) C(4) . . . . 0(3) no
C(1) C(6) C(5) C(4) . . . . 2(3) no
C(2) C(1) C(6) C(5) . . . . 4(2) no
C(2) C(3) C(4) C(5) . . . . 5(2) no
C(2) C(44) N(4) C(43) . . . . 172(1) no
C(3) C(2) C(1) C(6) . . . . 5(2) no
C(3) C(4) O(2) C(7) . . . . 34(2) no
C(3) C(4) C(5) C(6) . . . . 6(2) no
C(4) O(2) C(7) C(8) . . . . 62(2) no
C(4) C(3) C(2) C(44) . . . . 170(1) no
C(5) C(4) O(2) C(7) . . . . 147(2) no
C(6) C(1) C(2) C(44) . . . . 173(1) no
C(7) C(8) O(3) C(9) . . . . 109(2) no
C(8) O(3) C(9) C(10) . . . . 5(2) no
C(8) O(3) C(9) C(14) . . . . 178(1) no
C(9) C(10) C(11) C(12) . . . . 4(3) no
C(9) C(10) C(11) C(15) . . . . 179(1) no
C(9) C(14) C(13) C(12) . . . . 0(2) no
C(10) C(9) C(14) C(13) . . . . 1(2) no
C(10) C(11) C(12) C(13) . . . . 3(2) no
C(11) C(10) C(9) C(14) . . . . 3(2) no
C(11) C(12) C(13) C(14) . . . . 1(2) no
C(11) C(15) N(1) C(16) . . . . 174(1) no
C(13) C(12) C(11) C(15) . . . . 177(2) no
C(15) N(1) C(16) C(17) . . . . 24(2) no
C(15) N(1) C(16) C(21) . . . . 148(1) no
C(16) C(17) C(18) C(19) . . . . 55(2) no
C(16) C(21) N(2) C(22) . . . . 139(1) no
C(16) C(21) C(20) C(19) . . . . 57(1) no
C(17) C(16) C(21) C(20) . . . . 56(1) no
C(17) C(18) C(19) C(20) . . . . 56(2) no
C(18) C(17) C(16) C(21) . . . . 54(1) no
C(18) C(19) C(20) C(21) . . . . 57(1) no
C(20) C(21) N(2) C(22) . . . . 15(2) no
C(21) N(2) C(22) C(23) . . . . 177(1) no
C(22) C(23) C(24) C(25) . . . . 178(2) no
C(22) C(23) C(28) C(27) . . . . 175(1) no
C(23) C(24) C(25) C(26) . . . . 4(2) no
C(23) C(28) C(27) C(26) . . . . 3(2) no
C(24) C(23) C(28) C(27) . . . . 2(2) no
C(24) C(25) C(26) C(27) . . . . 4(2) no
C(25) C(24) C(23) C(28) . . . . 1(2) no
C(25) C(26) C(27) C(28) . . . . 0(2) no
C(26) C(27) O(6) C(29) . . . . 150(1) no
C(27) O(6) C(29) C(30) . . . . 68(2) no
C(28) C(27) O(6) C(29) . . . . 27(2) no
C(29) C(30) O(7) C(31) . . . . 106(2) no
C(30) O(7) C(31) C(32) . . . . 2(2) no
C(30) O(7) C(31) C(36) . . . . 176(1) no
C(31) C(32) C(33) C(34) . . . . 6(2) no
C(31) C(32) C(33) C(37) . . . . 175(1) no
C(31) C(36) C(35) C(34) . . . . 4(3) no
C(32) C(31) C(36) C(35) . . . . 6(2) no
C(32) C(33) C(34) C(35) . . . . 4(2) no
C(33) C(32) C(31) C(36) . . . . 7(2) no
C(33) C(34) C(35) C(36) . . . . 3(3) no
C(33) C(37) N(3) C(38) . . . . 173(1) no
C(35) C(34) C(33) C(37) . . . . 173(2) no
C(37) N(3) C(38) C(39) . . . . 20(2) no
C(37) N(3) C(38) C(43) . . . . 147(1) no
C(38) C(39) C(40) C(41) . . . . 54(1) no
C(38) C(43) N(4) C(44) . . . . 152(1) no
C(38) C(43) C(42) C(41) . . . . 55(1) no
C(39) C(38) C(43) C(42) . . . . 57(1) no
C(39) C(40) C(41) C(42) . . . . 55(2) no
C(40) C(39) C(38) C(43) . . . . 54(1) no
C(40) C(41) C(42) C(43) . . . . 54(2) no
C(42) C(43) N(4) C(44) . . . . 26(2) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139134110
