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#$Date: 2025-08-20 17:59:05 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301833 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/11/79/4117952.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_4117952
loop_
_publ_author_name
'Radu Custelcean'
'Peter V. Bonnesen'
'Nathan C. Duncan'
'Xiaohua Zhang'
'Lori A. Watson'
'Gary Van Berkel'
'Whitney B. Parson'
'Benjamin P. Hay'
_publ_contact_author_email       custelceanr@ornl.gov
_publ_contact_author_name        'Radu Custelcean'
_publ_contact_author_phone       865-574-5018
_publ_section_title
;
 Urea-Functionalized M4L6 Cage Receptors: Anion-Templated Self-Assembly
 and Selective Guest Exchange in Aqueous Solutions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8525
_journal_page_last               8534
_journal_paper_doi               10.1021/ja300677w
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C138 H120 N36 Ni4 O10 S'
_chemical_formula_weight         2709.60
_chemical_name_common            1a
_space_group_IT_number           146
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   27.4685(19)
_cell_length_b                   27.4685(19)
_cell_length_c                   19.581(3)
_cell_measurement_temperature    173(2)
_cell_volume                     12795(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17932
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.9608
_exptl_absorpt_correction_T_min  0.9560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         5343
_refine_ls_number_restraints     378
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0643P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                4231
_reflns_number_total             5343
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja300677w_si_002_2.cif
_cod_data_source_block           1a
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               4117952
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.3333 0.6667 -0.01496(8) 0.1049(7) Uani 1 3 d S
Ni2 Ni 0.52265(4) 0.94426(3) 0.47281(6) 0.0848(3) Uani 1 1 d .
S1 S 0.3333 0.6667 0.35412(12) 0.0483(7) Uani 1 3 d S
O1 O 0.3333 0.6667 0.4286(3) 0.0546(17) Uani 1 3 d S
O2 O 0.29166(14) 0.61150(14) 0.32980(17) 0.0514(9) Uani 1 1 d .
O3 O 0.4712(2) 0.8583(2) 0.1892(3) 0.1020(17) Uani 1 1 d .
O4 O 0.26566(18) 0.78866(19) 0.5278(2) 0.0784(13) Uani 1 1 d .
N1 N 0.2623(4) 0.6545(4) -0.0695(4) 0.133(3) Uani 1 1 d D
N2 N 0.3128(3) 0.7180(3) 0.0375(3) 0.100(2) Uani 1 1 d D
N3 N 0.3812(3) 0.7963(2) 0.2265(3) 0.0802(17) Uani 1 1 d .
H3 H 0.3607 0.7685 0.2546 0.096 Uiso 1 1 calc R
N4 N 0.4565(3) 0.7856(2) 0.2578(3) 0.0798(17) Uani 1 1 d .
H4 H 0.4314 0.7557 0.2801 0.096 Uiso 1 1 calc R
N9 N 0.2962(2) 0.7778(2) 0.4227(3) 0.0664(14) Uani 1 1 d .
H9 H 0.3056 0.7571 0.3978 0.080 Uiso 1 1 calc R
N10 N 0.28656(19) 0.7212(2) 0.5122(3) 0.0611(14) Uani 1 1 d .
H10 H 0.3009 0.7063 0.4845 0.073 Uiso 1 1 calc R
C1 C 0.2415(5) 0.6240(5) -0.1282(5) 0.154(4) Uani 1 1 d D
H1 H 0.2613 0.6078 -0.1490 0.185 Uiso 1 1 calc R
C2 C 0.1924(6) 0.6161(7) -0.1579(6) 0.182(6) Uani 1 1 d D
H2 H 0.1758 0.5917 -0.1958 0.218 Uiso 1 1 calc R
C3 C 0.1689(6) 0.6451(6) -0.1301(7) 0.181(6) Uani 1 1 d D
H3A H 0.1372 0.6436 -0.1517 0.218 Uiso 1 1 calc R
C4 C 0.1897(5) 0.6759(5) -0.0727(5) 0.143(4) Uani 1 1 d D
H4A H 0.1702 0.6925 -0.0522 0.172 Uiso 1 1 calc R
C5 C 0.2389(4) 0.6838(4) -0.0431(5) 0.111(3) Uani 1 1 d D
C6 C 0.2661(4) 0.7183(4) 0.0168(4) 0.103(3) Uani 1 1 d D
C7 C 0.2474(4) 0.7501(5) 0.0499(5) 0.117(3) Uani 1 1 d D
H7 H 0.2143 0.7490 0.0336 0.140 Uiso 1 1 calc R
C8 C 0.2743(4) 0.7832(3) 0.1049(4) 0.092(2) Uani 1 1 d D
H8 H 0.2615 0.8060 0.1258 0.110 Uiso 1 1 calc R
C9 C 0.3215(3) 0.7820(3) 0.1290(4) 0.081(2) Uani 1 1 d D
C10 C 0.3381(3) 0.7494(3) 0.0928(4) 0.085(2) Uani 1 1 d D
H10A H 0.3707 0.7493 0.1088 0.103 Uiso 1 1 calc R
C11 C 0.3538(3) 0.8198(3) 0.1893(4) 0.090(2) Uani 1 1 d .
H11A H 0.3819 0.8575 0.1723 0.108 Uiso 1 1 calc R
H11B H 0.3274 0.8242 0.2197 0.108 Uiso 1 1 calc R
C12 C 0.4397(4) 0.8144(4) 0.2219(4) 0.082(2) Uani 1 1 d .
N6 N 0.5975(3) 0.9654(3) 0.5204(4) 0.117(3) Uani 1 1 d D
C13 C 0.6179(4) 1.0001(3) 0.5766(5) 0.140(4) Uani 1 1 d D
H13 H 0.5972 1.0150 0.5979 0.168 Uiso 1 1 calc R
C14 C 0.6705(5) 1.0121(5) 0.6004(6) 0.183(6) Uani 1 1 d D
H14 H 0.6858 1.0355 0.6394 0.219 Uiso 1 1 calc R
C15 C 0.7010(4) 0.9913(5) 0.5693(7) 0.185(6) Uani 1 1 d D
H15 H 0.7365 1.0000 0.5875 0.222 Uiso 1 1 calc R
C16 C 0.6808(3) 0.9579(5) 0.5118(6) 0.171(5) Uani 1 1 d D
H16 H 0.7031 0.9464 0.4871 0.205 Uiso 1 1 calc R
C17 C 0.6257(4) 0.9416(4) 0.4915(5) 0.123(4) Uani 1 1 d D
N5 N 0.5494(3) 0.8981(2) 0.4152(3) 0.0773(17) Uani 1 1 d D
C18 C 0.5992(3) 0.9044(3) 0.4357(4) 0.087(2) Uani 1 1 d D
C19 C 0.6225(3) 0.8779(3) 0.3997(5) 0.090(2) Uani 1 1 d D
H19 H 0.6579 0.8830 0.4137 0.108 Uiso 1 1 calc R
C20 C 0.5960(4) 0.8443(3) 0.3442(5) 0.092(2) Uani 1 1 d D
H20 H 0.6131 0.8271 0.3194 0.110 Uiso 1 1 calc R
C21 C 0.5439(3) 0.8360(3) 0.3252(3) 0.073(2) Uani 1 1 d D
C22 C 0.5236(3) 0.8649(3) 0.3614(4) 0.073(2) Uani 1 1 d D
H22 H 0.4887 0.8610 0.3474 0.087 Uiso 1 1 calc R
C23 C 0.5128(3) 0.8006(3) 0.2619(3) 0.078(2) Uani 1 1 d .
H23A H 0.5323 0.8221 0.2203 0.093 Uiso 1 1 calc R
H23B H 0.5153 0.7659 0.2622 0.093 Uiso 1 1 calc R
N7 N 0.5583(3) 1.0089(2) 0.4004(3) 0.0905(19) Uani 1 1 d D
C24 C 0.6131(3) 1.0496(3) 0.3937(6) 0.139(4) Uani 1 1 d D
H24 H 0.6392 1.0517 0.4271 0.166 Uiso 1 1 calc R
C25 C 0.6332(4) 1.0886(3) 0.3398(7) 0.180(6) Uani 1 1 d D
H25 H 0.6714 1.1179 0.3381 0.216 Uiso 1 1 calc R
C26 C 0.5953(5) 1.0828(4) 0.2892(7) 0.196(7) Uani 1 1 d D
H26 H 0.6071 1.1060 0.2498 0.236 Uiso 1 1 calc R
C27 C 0.5418(4) 1.0435(4) 0.2978(5) 0.141(4) Uani 1 1 d D
H27 H 0.5152 1.0415 0.2652 0.169 Uiso 1 1 calc R
C28 C 0.5222(3) 1.0054(3) 0.3511(5) 0.097(3) Uani 1 1 d D
N8 N 0.4538(2) 0.9238(2) 0.4114(3) 0.0688(15) Uani 1 1 d D
C29 C 0.4648(3) 0.9603(3) 0.3605(4) 0.078(2) Uani 1 1 d D
C30 C 0.4222(4) 0.9544(3) 0.3169(4) 0.093(2) Uani 1 1 d D
H30 H 0.4305 0.9804 0.2805 0.111 Uiso 1 1 calc R
C31 C 0.3681(3) 0.9110(3) 0.3264(4) 0.081(2) Uani 1 1 d D
H31 H 0.3389 0.9055 0.2960 0.097 Uiso 1 1 calc R
C32 C 0.3574(3) 0.8759(3) 0.3807(3) 0.0657(18) Uani 1 1 d D
C33 C 0.4003(3) 0.8825(2) 0.4200(3) 0.0585(17) Uani 1 1 d D
H33 H 0.3924 0.8565 0.4561 0.070 Uiso 1 1 calc R
C34 C 0.2969(2) 0.8269(3) 0.3912(4) 0.078(2) Uani 1 1 d .
H34A H 0.2761 0.8396 0.4209 0.094 Uiso 1 1 calc R
H34B H 0.2774 0.8158 0.3466 0.094 Uiso 1 1 calc R
C35 C 0.2810(3) 0.7631(3) 0.4911(4) 0.0596(18) Uani 1 1 d .
N11 N 0.0135(3) 0.5137(3) 0.5431(4) 0.100(2) Uani 1 1 d D
C36 C -0.0408(4) 0.4708(5) 0.5376(6) 0.163(5) Uani 1 1 d D
H36 H -0.0629 0.4693 0.4995 0.195 Uiso 1 1 calc R
C37 C -0.0632(5) 0.4303(5) 0.5865(8) 0.190(6) Uani 1 1 d D
H37 H -0.1003 0.3996 0.5810 0.228 Uiso 1 1 calc R
C38 C -0.0330(5) 0.4331(5) 0.6438(8) 0.177(6) Uani 1 1 d D
H38 H -0.0496 0.4056 0.6787 0.213 Uiso 1 1 calc R
C39 C 0.0223(4) 0.4769(5) 0.6502(5) 0.139(4) Uani 1 1 d D
H39 H 0.0439 0.4803 0.6897 0.166 Uiso 1 1 calc R
C40 C 0.0448(4) 0.5153(4) 0.5969(5) 0.105(3) Uani 1 1 d D
N12 N 0.1180(3) 0.5945(3) 0.5421(3) 0.0714(16) Uani 1 1 d D
C41 C 0.1045(3) 0.5618(3) 0.5984(5) 0.083(2) Uani 1 1 d D
C42 C 0.1434(4) 0.5701(3) 0.6470(4) 0.093(2) Uani 1 1 d D
H42 H 0.1326 0.5453 0.6850 0.111 Uiso 1 1 calc R
C43 C 0.1991(4) 0.6145(3) 0.6422(4) 0.086(2) Uani 1 1 d D
H43 H 0.2258 0.6207 0.6769 0.103 Uiso 1 1 calc R
C44 C 0.2139(3) 0.6488(3) 0.5856(4) 0.0581(17) Uani 1 1 d D
C45 C 0.1715(3) 0.6358(3) 0.5392(4) 0.070(2) Uani 1 1 d D
H45 H 0.1815 0.6593 0.5000 0.084 Uiso 1 1 calc R
C46 C 0.2694(3) 0.6983(3) 0.5814(3) 0.0749(19) Uani 1 1 d .
H46A H 0.2972 0.6887 0.5995 0.090 Uiso 1 1 calc R
H46B H 0.2704 0.7279 0.6111 0.090 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 Ni1 N2 96.8(3) . 2_665
N2 Ni1 N2 96.8(3) . 3_565
N2 Ni1 N2 96.8(3) 2_665 3_565
N2 Ni1 N1 79.1(4) . .
N2 Ni1 N1 88.0(3) 2_665 .
N2 Ni1 N1 174.1(3) 3_565 .
N2 Ni1 N1 88.0(3) . 3_565
N2 Ni1 N1 174.0(3) 2_665 3_565
N2 Ni1 N1 79.1(4) 3_565 3_565
N1 Ni1 N1 96.4(3) . 3_565
N2 Ni1 N1 174.0(3) . 2_665
N2 Ni1 N1 79.1(4) 2_665 2_665
N2 Ni1 N1 88.0(3) 3_565 2_665
N1 Ni1 N1 96.4(3) . 2_665
N1 Ni1 N1 96.4(3) 3_565 2_665
N12 Ni2 N6 92.8(2) 3_565 .
N12 Ni2 N8 93.3(2) 3_565 .
N6 Ni2 N8 171.3(3) . .
N12 Ni2 N11 78.2(3) 3_565 3_565
N6 Ni2 N11 94.4(3) . 3_565
N8 Ni2 N11 92.9(2) . 3_565
N12 Ni2 N5 96.3(3) 3_565 .
N6 Ni2 N5 79.0(3) . .
N8 Ni2 N5 94.2(2) . .
N11 Ni2 N5 171.3(3) 3_565 .
N12 Ni2 N7 170.9(3) 3_565 .
N6 Ni2 N7 95.1(3) . .
N8 Ni2 N7 79.3(2) . .
N11 Ni2 N7 96.8(3) 3_565 .
N5 Ni2 N7 89.5(2) . .
O2 S1 O2 109.75(16) 3_565 .
O2 S1 O2 109.75(16) 3_565 2_665
O2 S1 O2 109.75(16) . 2_665
O2 S1 O1 109.19(16) 3_565 .
O2 S1 O1 109.19(16) . .
O2 S1 O1 109.19(16) 2_665 .
C5 N1 C1 120.4(9) . .
C5 N1 Ni1 112.9(6) . .
C1 N1 Ni1 126.5(9) . .
C10 N2 C6 115.1(7) . .
C10 N2 Ni1 128.2(7) . .
C6 N2 Ni1 116.5(6) . .
C11 N3 C12 124.9(7) . .
C12 N4 C23 122.0(6) . .
C35 N9 C34 122.0(6) . .
C35 N10 C46 121.1(5) . .
N1 C1 C2 121.7(10) . .
C3 C2 C1 116.7(11) . .
C4 C3 C2 121.5(12) . .
C3 C4 C5 121.4(11) . .
N1 C5 C4 117.5(9) . .
N1 C5 C6 116.9(9) . .
C4 C5 C6 125.5(11) . .
N2 C6 C7 121.4(7) . .
N2 C6 C5 114.6(10) . .
C7 C6 C5 124.1(10) . .
C8 C7 C6 123.0(8) . .
C7 C8 C9 116.9(7) . .
C10 C9 C8 116.9(7) . .
C10 C9 C11 124.5(7) . .
C8 C9 C11 118.4(8) . .
N2 C10 C9 126.6(7) . .
N3 C11 C9 110.4(6) . .
O3 C12 N4 125.2(8) . .
O3 C12 N3 118.8(9) . .
N4 C12 N3 115.7(8) . .
C17 N6 C13 122.1(8) . .
C17 N6 Ni2 113.9(5) . .
C13 N6 Ni2 124.0(7) . .
N6 C13 C14 116.6(9) . .
C15 C14 C13 122.0(9) . .
C14 C15 C16 120.8(8) . .
C15 C16 C17 116.9(9) . .
N6 C17 C16 120.7(8) . .
N6 C17 C18 117.0(8) . .
C16 C17 C18 122.0(10) . .
C22 N5 C18 118.6(7) . .
C22 N5 Ni2 127.6(5) . .
C18 N5 Ni2 113.8(6) . .
N5 C18 C19 119.2(7) . .
N5 C18 C17 116.3(8) . .
C19 C18 C17 124.4(8) . .
C20 C19 C18 121.8(7) . .
C19 C20 C21 118.8(7) . .
C22 C21 C20 116.8(6) . .
C22 C21 C23 121.5(7) . .
C20 C21 C23 121.4(8) . .
N5 C22 C21 124.7(6) . .
N4 C23 C21 114.6(6) . .
C28 N7 C24 117.4(7) . .
C28 N7 Ni2 114.0(5) . .
C24 N7 Ni2 128.2(6) . .
N7 C24 C25 123.4(8) . .
C26 C25 C24 117.5(8) . .
C27 C26 C25 117.8(10) . .
C26 C27 C28 124.3(9) . .
N7 C28 C27 119.4(7) . .
N7 C28 C29 114.7(7) . .
C27 C28 C29 125.9(8) . .
C29 N8 C33 117.9(6) . .
C29 N8 Ni2 113.4(5) . .
C33 N8 Ni2 128.5(5) . .
N8 C29 C30 120.6(6) . .
N8 C29 C28 118.4(7) . .
C30 C29 C28 121.0(8) . .
C31 C30 C29 119.8(7) . .
C32 C31 C30 118.5(7) . .
C33 C32 C31 119.1(6) . .
C33 C32 C34 122.2(6) . .
C31 C32 C34 118.6(6) . .
C32 C33 N8 124.0(6) . .
N9 C34 C32 111.7(5) . .
O4 C35 N10 123.4(7) . .
O4 C35 N9 122.4(7) . .
N10 C35 N9 114.1(6) . .
C40 N11 C36 119.7(9) . .
C40 N11 Ni2 114.5(5) . 2_665
C36 N11 Ni2 125.8(8) . 2_665
C37 C36 N11 120.1(10) . .
C36 C37 C38 121.0(11) . .
C37 C38 C39 119.3(11) . .
C40 C39 C38 117.8(9) . .
N11 C40 C39 121.9(8) . .
N11 C40 C41 117.1(8) . .
C39 C40 C41 121.0(10) . .
C45 N12 C41 114.8(6) . .
C45 N12 Ni2 126.8(5) . 2_665
C41 N12 Ni2 118.4(6) . 2_665
N12 C41 C42 121.9(7) . .
N12 C41 C40 111.7(8) . .
C42 C41 C40 126.2(9) . .
C41 C42 C43 121.3(7) . .
C44 C43 C42 117.9(7) . .
C43 C44 C45 115.7(6) . .
C43 C44 C46 119.9(7) . .
C45 C44 C46 124.1(7) . .
N12 C45 C44 128.3(6) . .
C44 C46 N10 114.6(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N2 2.038(7) .
Ni1 N2 2.038(7) 2_665
Ni1 N2 2.038(7) 3_565
Ni1 N1 2.099(8) .
Ni1 N1 2.099(8) 3_565
Ni1 N1 2.099(8) 2_665
Ni2 N12 2.051(6) 3_565
Ni2 N6 2.060(8) .
Ni2 N8 2.068(5) .
Ni2 N11 2.084(7) 3_565
Ni2 N5 2.087(6) .
Ni2 N7 2.094(6) .
S1 O2 1.449(3) 3_565
S1 O2 1.449(3) .
S1 O2 1.449(3) 2_665
S1 O1 1.459(6) .
O3 C12 1.253(9) .
O4 C35 1.218(7) .
N1 C5 1.359(9) .
N1 C1 1.367(9) .
N2 C10 1.342(8) .
N2 C6 1.352(9) .
N3 C11 1.414(9) .
N3 C12 1.427(10) .
N4 C12 1.302(10) .
N4 C23 1.390(8) .
N9 C35 1.401(8) .
N9 C34 1.474(8) .
N10 C35 1.301(8) .
N10 C46 1.469(8) .
C1 C2 1.384(10) .
C2 C3 1.365(11) .
C3 C4 1.351(10) .
C4 C5 1.384(10) .
C5 C6 1.457(12) .
C6 C7 1.375(9) .
C7 C8 1.364(9) .
C8 C9 1.395(8) .
C9 C10 1.385(8) .
C9 C11 1.530(10) .
N6 C17 1.361(9) .
N6 C13 1.378(9) .
C13 C14 1.391(10) .
C14 C15 1.370(10) .
C15 C16 1.383(10) .
C16 C17 1.403(9) .
C17 C18 1.423(11) .
N5 C22 1.341(8) .
N5 C18 1.349(7) .
C18 C19 1.380(8) .
C19 C20 1.374(8) .
C20 C21 1.384(8) .
C21 C22 1.372(8) .
C21 C23 1.544(9) .
N7 C28 1.352(8) .
N7 C24 1.360(8) .
C24 C25 1.406(10) .
C25 C26 1.388(11) .
C26 C27 1.328(9) .
C27 C28 1.383(9) .
C28 C29 1.450(10) .
N8 C29 1.338(7) .
N8 C33 1.343(7) .
C29 C30 1.390(8) .
C30 C31 1.377(8) .
C31 C32 1.363(8) .
C32 C33 1.343(7) .
C32 C34 1.543(9) .
N11 C40 1.346(8) .
N11 C36 1.366(9) .
N11 Ni2 2.083(7) 2_665
C36 C37 1.361(11) .
C37 C38 1.375(11) .
C38 C39 1.393(11) .
C39 C40 1.391(9) .
C40 C41 1.492(11) .
N12 C45 1.335(7) .
N12 C41 1.351(8) .
N12 Ni2 2.051(6) 2_665
C41 C42 1.362(8) .
C42 C43 1.405(8) .
C43 C44 1.377(8) .
C44 C45 1.377(7) .
C44 C46 1.452(9) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139121128
