#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:22:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179243 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/63/4316309.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_4316309
loop_
_publ_author_name
'Jae Jeong Ryoo'
'Jong Won Shin'
'Hwan-Seok Dho'
'Kil Sik Min'
_publ_section_title
;
 Self-Assembly and Chiral Recognition of a Two-Dimensional Coordination
 Polymer from a Chiral Nickel(II) Macrocyclic Complex and Trimesic Acid
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7232
_journal_page_last               7234
_journal_paper_doi               10.1021/ic101127z
_journal_volume                  49
_journal_year                    2010
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C90 H120 N18 Ni3 O12'
_chemical_formula_sum            'C90 H120 N18 Ni3 O12'
_chemical_formula_weight         1822.17
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 103.945(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.5120(10)
_cell_length_b                   21.4370(10)
_cell_length_c                   19.5470(10)
_cell_measurement_temperature    294(2)
_cell_volume                     6715.1(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.858
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.90000
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8835
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.38
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    0.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.807
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.173
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.564
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     939
_refine_ls_number_reflns         8835
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.563
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.1098
_refine_ls_shift/su_max          1.750
_refine_ls_shift/su_mean         0.141
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3038
_refine_ls_wR_factor_ref         0.3479
_reflns_number_gt                7113
_reflns_number_total             8835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101127z_si_002.cif
_cod_data_source_block           new
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4316309
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1A Ni 0.63487(8) 0.20155(11) 1.23681(6) 0.0791(7) Uani 1 1 d . . .
N1A N 0.5836(9) 0.3298(8) 1.3150(7) 0.107(4) Uani 1 1 d . . .
N2A N 0.6756(8) 0.2923(7) 1.2416(6) 0.095(4) Uani 1 1 d . . .
H2A H 0.6450 0.3121 1.2027 0.114 Uiso 1 1 calc R . .
N3A N 0.7347(6) 0.1835(8) 1.1956(5) 0.094(4) Uani 1 1 d . . .
H3A H 0.7754 0.1674 1.2311 0.113 Uiso 1 1 calc R . .
N4A N 0.6844(8) 0.0751(8) 1.1576(6) 0.097(4) Uani 1 1 d . . .
N5A N 0.5946(7) 0.1133(7) 1.2334(6) 0.092(4) Uani 1 1 d . . .
H5A H 0.6272 0.0929 1.2709 0.110 Uiso 1 1 calc R . .
N6A N 0.5359(6) 0.2229(7) 1.2785(5) 0.085(3) Uani 1 1 d . . .
H6A H 0.4944 0.2378 1.2428 0.102 Uiso 1 1 calc R . .
C1A C 0.5533(10) 0.2718(12) 1.3360(7) 0.113(7) Uani 1 1 d . . .
H1A1 H 0.5023 0.2797 1.3509 0.136 Uiso 1 1 calc R . .
H1A2 H 0.5941 0.2554 1.3762 0.136 Uiso 1 1 calc R . .
C2A C 0.6684(11) 0.3305(11) 1.3049(10) 0.120(6) Uani 1 1 d . . .
H2A1 H 0.7065 0.3140 1.3467 0.144 Uiso 1 1 calc R . .
H2A2 H 0.6846 0.3732 1.2986 0.144 Uiso 1 1 calc R . .
C3A C 0.7629(10) 0.2871(10) 1.2325(9) 0.108(5) Uani 1 1 d . . .
H3A1 H 0.7817 0.3274 1.2200 0.129 Uiso 1 1 calc R . .
H3A2 H 0.8001 0.2737 1.2764 0.129 Uiso 1 1 calc R . .
C4A C 0.7649(10) 0.2418(11) 1.1769(9) 0.117(6) Uani 1 1 d . . .
H4A1 H 0.7303 0.2562 1.1323 0.141 Uiso 1 1 calc R . .
H4A2 H 0.8216 0.2370 1.1717 0.141 Uiso 1 1 calc R . .
C5A C 0.7144(10) 0.1345(12) 1.1389(7) 0.119(7) Uani 1 1 d . . .
H5A1 H 0.6725 0.1515 1.0997 0.142 Uiso 1 1 calc R . .
H5A2 H 0.7642 0.1270 1.1221 0.142 Uiso 1 1 calc R . .
C6A C 0.6006(10) 0.0781(9) 1.1674(8) 0.104(5) Uani 1 1 d . . .
H6A1 H 0.5648 0.0983 1.1268 0.125 Uiso 1 1 calc R . .
H6A2 H 0.5800 0.0360 1.1700 0.125 Uiso 1 1 calc R . .
C7A C 0.5081(10) 0.1159(11) 1.2446(11) 0.121(6) Uani 1 1 d . . .
H7A1 H 0.4923 0.0756 1.2598 0.145 Uiso 1 1 calc R . .
H7A2 H 0.4685 0.1272 1.2011 0.145 Uiso 1 1 calc R . .
C8A C 0.5083(10) 0.1643(12) 1.3001(9) 0.121(7) Uani 1 1 d . . .
H8A1 H 0.4525 0.1687 1.3074 0.145 Uiso 1 1 calc R . .
H8A2 H 0.5452 0.1513 1.3443 0.145 Uiso 1 1 calc R . .
C9A C 0.5210(14) 0.3627(13) 1.2604(12) 0.144(3) Uani 1 1 d . . .
H9A H 0.5086 0.3393 1.2160 0.173 Uiso 1 1 calc R . .
C10A C 0.439(2) 0.3751(16) 1.2863(14) 0.167(5) Uani 1 1 d . . .
C11A C 0.3694(19) 0.3606(16) 1.2450(14) 0.167(5) Uani 1 1 d . . .
H11A H 0.3614 0.3417 1.2011 0.200 Uiso 1 1 calc R . .
C12A C 0.3094(19) 0.3778(15) 1.2777(14) 0.167(5) Uani 1 1 d . . .
H12A H 0.2551 0.3740 1.2504 0.200 Uiso 1 1 calc R . .
C13A C 0.315(2) 0.3952(16) 1.3302(15) 0.167(5) Uani 1 1 d . . .
H13A H 0.2643 0.4028 1.3420 0.200 Uiso 1 1 calc R . .
C14A C 0.3703(19) 0.4052(16) 1.3716(14) 0.167(5) Uani 1 1 d . . .
H14A H 0.3702 0.4202 1.4162 0.200 Uiso 1 1 calc R . .
C15A C 0.4393(18) 0.3928(15) 1.3488(13) 0.167(5) Uani 1 1 d . . .
H15A H 0.4907 0.3974 1.3808 0.200 Uiso 1 1 calc R . .
C16A C 0.562(2) 0.4338(16) 1.2503(18) 0.190(5) Uani 1 1 d . . .
H16A H 0.5803 0.4536 1.2954 0.285 Uiso 1 1 calc R . .
H16B H 0.5208 0.4592 1.2199 0.285 Uiso 1 1 calc R . .
H16C H 0.6092 0.4287 1.2297 0.285 Uiso 1 1 calc R . .
C17A C 0.7419(15) 0.0371(15) 1.2094(12) 0.144(3) Uani 1 1 d . . .
H17A H 0.7481 0.0554 1.2563 0.173 Uiso 1 1 calc R . .
C18A C 0.7069(13) -0.0301(11) 1.2092(9) 0.119(6) Uani 1 1 d . . .
C19A C 0.6893(14) -0.0513(18) 1.2672(12) 0.163(10) Uani 1 1 d . . .
H19A H 0.6958 -0.0258 1.3066 0.196 Uiso 1 1 calc R . .
C20A C 0.658(2) -0.1183(18) 1.269(2) 0.172(11) Uani 1 1 d . . .
H20A H 0.6573 -0.1370 1.3118 0.207 Uiso 1 1 calc R . .
C21A C 0.633(2) -0.1479(18) 1.212(3) 0.197(13) Uani 1 1 d . . .
H21A H 0.5995 -0.1831 1.2080 0.237 Uiso 1 1 calc R . .
C22A C 0.6612(18) -0.123(3) 1.151(2) 0.201(17) Uani 1 1 d . . .
H22A H 0.6555 -0.1479 1.1113 0.241 Uiso 1 1 calc R . .
C23A C 0.6958(17) -0.0641(14) 1.1504(18) 0.156(9) Uani 1 1 d . . .
H23A H 0.7107 -0.0489 1.1105 0.187 Uiso 1 1 calc R . .
C24A C 0.826(2) 0.0323(17) 1.1933(19) 0.190(5) Uani 1 1 d . . .
H24A H 0.8648 0.0127 1.2321 0.285 Uiso 1 1 calc R . .
H24B H 0.8462 0.0733 1.1861 0.285 Uiso 1 1 calc R . .
H24C H 0.8222 0.0079 1.1515 0.285 Uiso 1 1 calc R . .
Ni1B Ni 0.13729(8) 0.18495(13) 0.73561(7) 0.0953(8) Uani 1 1 d . . .
N1B N 0.0572(15) 0.3135(14) 0.781(2) 0.224(16) Uani 1 1 d . . .
N2B N 0.0701(7) 0.2000(13) 0.8096(6) 0.139(8) Uani 1 1 d . . .
H2B H 0.1079 0.2077 0.8510 0.167 Uiso 1 1 calc R . .
N3B N 0.1221(8) 0.0920(10) 0.7500(8) 0.125(6) Uani 1 1 d . . .
H3B H 0.0818 0.0766 0.7136 0.150 Uiso 1 1 calc R . .
N4B N 0.2273(11) 0.0604(11) 0.6913(9) 0.133(6) Uani 1 1 d . . .
N5B N 0.2032(6) 0.1745(9) 0.6623(5) 0.108(5) Uani 1 1 d . . .
H5B H 0.1656 0.1658 0.6211 0.129 Uiso 1 1 calc R . .
N6B N 0.1515(9) 0.2800(11) 0.7156(8) 0.130(6) Uani 1 1 d . . .
H6B H 0.1941 0.2949 0.7504 0.156 Uiso 1 1 calc R . .
C1B C 0.0808(14) 0.3138(15) 0.7178(16) 0.164(10) Uani 1 1 d . . .
H1B1 H 0.0896 0.3568 0.7058 0.197 Uiso 1 1 calc R . .
H1B2 H 0.0347 0.2977 0.6815 0.197 Uiso 1 1 calc R . .
C2B C 0.0136(11) 0.2566(16) 0.7947(9) 0.157(11) Uani 1 1 d . . .
H2B1 H -0.0103 0.2638 0.8347 0.189 Uiso 1 1 calc R . .
H2B2 H -0.0318 0.2480 0.7541 0.189 Uiso 1 1 calc R . .
C3B C 0.0285(11) 0.1363(18) 0.8185(9) 0.181(14) Uani 1 1 d . . .
H3B1 H 0.0113 0.1352 0.8625 0.217 Uiso 1 1 calc R . .
H3B2 H -0.0200 0.1293 0.7799 0.217 Uiso 1 1 calc R . .
C4B C 0.0915(16) 0.0897(18) 0.8182(12) 0.174(13) Uani 1 1 d . . .
H4B1 H 0.0688 0.0487 0.8231 0.209 Uiso 1 1 calc R . .
H4B2 H 0.1384 0.0965 0.8582 0.209 Uiso 1 1 calc R . .
C5B C 0.1974(17) 0.0589(16) 0.7551(13) 0.159(10) Uani 1 1 d . . .
H5B1 H 0.2399 0.0763 0.7935 0.190 Uiso 1 1 calc R . .
H5B2 H 0.1890 0.0157 0.7668 0.190 Uiso 1 1 calc R . .
C6B C 0.2636(9) 0.1179(12) 0.6779(9) 0.115(6) Uani 1 1 d . . .
H6B1 H 0.2881 0.1122 0.6380 0.138 Uiso 1 1 calc R . .
H6B2 H 0.3085 0.1280 0.7184 0.138 Uiso 1 1 calc R . .
C7B C 0.2420(9) 0.2309(11) 0.6515(8) 0.109(6) Uani 1 1 d . . .
H7B1 H 0.2614 0.2286 0.6085 0.131 Uiso 1 1 calc R . .
H7B2 H 0.2896 0.2388 0.6905 0.131 Uiso 1 1 calc R . .
C8B C 0.1814(13) 0.2801(14) 0.6462(11) 0.138(8) Uani 1 1 d . . .
H8B1 H 0.1346 0.2730 0.6062 0.166 Uiso 1 1 calc R . .
H8B2 H 0.2064 0.3200 0.6400 0.166 Uiso 1 1 calc R . .
C9B C 0.0741(15) 0.3571(14) 0.8275(12) 0.144(3) Uani 1 1 d D . .
H9B H 0.1160 0.3816 0.8113 0.173 Uiso 1 1 calc R . .
C10B C -0.009(4) 0.406(4) 0.811(5) 0.52(5) Uani 1 1 d GD . .
C11B C -0.032(3) 0.399(3) 0.868(5) 0.52(5) Uani 1 1 d G . .
H11B H -0.0441 0.3593 0.8822 0.623 Uiso 1 1 calc R . .
C12B C -0.039(3) 0.446(6) 0.905(4) 0.52(5) Uani 1 1 d G . .
H12B H -0.0556 0.4411 0.9469 0.623 Uiso 1 1 calc R . .
C13B C -0.022(4) 0.500(4) 0.886(5) 0.52(5) Uani 1 1 d G . .
H13B H -0.0272 0.5345 0.9129 0.623 Uiso 1 1 calc R . .
C14B C 0.001(4) 0.507(3) 0.829(6) 0.52(5) Uani 1 1 d G . .
H14B H 0.0127 0.5462 0.8143 0.623 Uiso 1 1 calc R . .
C15B C 0.007(3) 0.459(5) 0.791(4) 0.52(5) Uani 1 1 d G . .
H15B H 0.0243 0.4644 0.7497 0.623 Uiso 1 1 calc R . .
C16B C 0.115(3) 0.340(4) 0.890(2) 0.38(4) Uani 1 1 d . . .
H16D H 0.0828 0.3498 0.9232 0.572 Uiso 1 1 calc R . .
H16E H 0.1674 0.3608 0.9020 0.572 Uiso 1 1 calc R . .
H16F H 0.1238 0.2954 0.8897 0.572 Uiso 1 1 calc R . .
C17B C 0.1647(15) 0.0345(14) 0.6189(11) 0.144(3) Uani 1 1 d . . .
H17B H 0.1182 0.0634 0.6020 0.173 Uiso 1 1 calc R . .
C18B C 0.2164(10) 0.0299(11) 0.5691(11) 0.150(9) Uani 1 1 d G . .
C19B C 0.2894(14) -0.0079(13) 0.5831(14) 0.235(19) Uani 1 1 d G . .
H19B H 0.3072 -0.0277 0.6265 0.282 Uiso 1 1 calc R . .
C20B C 0.3354(16) -0.0155(14) 0.5307(17) 0.24(2) Uani 1 1 d G . .
H20B H 0.3831 -0.0401 0.5398 0.293 Uiso 1 1 calc R . .
C21B C 0.3082(18) 0.0148(16) 0.4643(16) 0.44(5) Uani 1 1 d G . .
H21B H 0.3382 0.0098 0.4300 0.523 Uiso 1 1 calc R . .
C22B C 0.2352(17) 0.0526(17) 0.4503(12) 0.35(4) Uani 1 1 d G . .
H22B H 0.2175 0.0723 0.4069 0.415 Uiso 1 1 calc R . .
C23B C 0.1893(12) 0.0601(13) 0.5027(11) 0.176(11) Uani 1 1 d G . .
H23B H 0.1416 0.0848 0.4936 0.212 Uiso 1 1 calc R . .
C24B C 0.131(2) -0.0350(17) 0.6298(18) 0.190(5) Uani 1 1 d . . .
H24D H 0.1074 -0.0535 0.5846 0.285 Uiso 1 1 calc R . .
H24E H 0.0887 -0.0324 0.6561 0.285 Uiso 1 1 calc R . .
H24F H 0.1763 -0.0602 0.6551 0.285 Uiso 1 1 calc R . .
Ni1C Ni 0.63865(7) 0.18490(9) 0.73932(7) 0.0786(7) Uani 1 1 d . . .
N1C N 0.5000(10) 0.2895(9) 0.6521(8) 0.118(5) Uani 1 1 d . . .
N2C N 0.6456(7) 0.2799(7) 0.7191(7) 0.092(4) Uani 1 1 d . . .
H2C H 0.6631 0.2842 0.6786 0.110 Uiso 1 1 calc R . .
N3C N 0.7475(6) 0.1986(9) 0.8131(5) 0.102(5) Uani 1 1 d . . .
H3C H 0.7341 0.2023 0.8555 0.122 Uiso 1 1 calc R . .
N4C N 0.7675(10) 0.0844(11) 0.8333(7) 0.129(6) Uani 1 1 d . . .
N5C N 0.6299(7) 0.0932(7) 0.7546(6) 0.087(3) Uani 1 1 d . . .
H5C H 0.6062 0.0891 0.7918 0.104 Uiso 1 1 calc R . .
N6C N 0.5280(6) 0.1756(7) 0.6630(5) 0.086(4) Uani 1 1 d . . .
H6C H 0.5406 0.1748 0.6202 0.103 Uiso 1 1 calc R . .
C1C C 0.4678(7) 0.2281(9) 0.6626(7) 0.095(5) Uani 1 1 d . . .
H1C1 H 0.4515 0.2280 0.7071 0.114 Uiso 1 1 calc R . .
H1C2 H 0.4180 0.2206 0.6255 0.114 Uiso 1 1 calc R . .
C2C C 0.5654(12) 0.3086(11) 0.7086(11) 0.118(6) Uani 1 1 d . . .
H2C1 H 0.5467 0.3029 0.7516 0.142 Uiso 1 1 calc R . .
H2C2 H 0.5731 0.3530 0.7034 0.142 Uiso 1 1 calc R . .
C3C C 0.7138(12) 0.3024(10) 0.7788(10) 0.117(6) Uani 1 1 d . . .
H3C1 H 0.6907 0.3118 0.8188 0.140 Uiso 1 1 calc R . .
H3C2 H 0.7368 0.3407 0.7649 0.140 Uiso 1 1 calc R . .
C4C C 0.7822(10) 0.2553(13) 0.8003(10) 0.131(8) Uani 1 1 d . . .
H4C1 H 0.8114 0.2504 0.7631 0.157 Uiso 1 1 calc R . .
H4C2 H 0.8220 0.2693 0.8425 0.157 Uiso 1 1 calc R . .
C5C C 0.8032(10) 0.1423(13) 0.8179(9) 0.123(7) Uani 1 1 d . . .
H5C1 H 0.8191 0.1378 0.7735 0.147 Uiso 1 1 calc R . .
H5C2 H 0.8538 0.1498 0.8542 0.147 Uiso 1 1 calc R . .
C6C C 0.7140(12) 0.0584(9) 0.7754(9) 0.107(5) Uani 1 1 d . . .
H6C1 H 0.7039 0.0151 0.7855 0.128 Uiso 1 1 calc R . .
H6C2 H 0.7401 0.0590 0.7360 0.128 Uiso 1 1 calc R . .
C7C C 0.5685(10) 0.0680(9) 0.6929(8) 0.096(4) Uani 1 1 d . . .
H7C1 H 0.5490 0.0274 0.7038 0.115 Uiso 1 1 calc R . .
H7C2 H 0.5937 0.0636 0.6531 0.115 Uiso 1 1 calc R . .
C8C C 0.4957(9) 0.1145(9) 0.6752(8) 0.094(5) Uani 1 1 d . . .
H8C1 H 0.4549 0.1009 0.6335 0.113 Uiso 1 1 calc R . .
H8C2 H 0.4685 0.1168 0.7140 0.113 Uiso 1 1 calc R . .
C9C C 0.5067(14) 0.3015(14) 0.5794(11) 0.144(3) Uani 1 1 d . . .
H9C H 0.5516 0.2746 0.5715 0.173 Uiso 1 1 calc R . .
C10C C 0.4348(14) 0.284(2) 0.5304(13) 0.203(8) Uani 1 1 d . . .
C11C C 0.4312(15) 0.233(2) 0.4830(13) 0.203(8) Uani 1 1 d . . .
H11C H 0.4837 0.2164 0.4840 0.243 Uiso 1 1 calc R . .
C12C C 0.3632(13) 0.199(2) 0.4323(12) 0.203(8) Uani 1 1 d . . .
H12C H 0.3661 0.1618 0.4091 0.243 Uiso 1 1 calc R . .
C13C C 0.2860(15) 0.243(2) 0.4274(14) 0.203(8) Uani 1 1 d . . .
H13C H 0.2382 0.2342 0.3923 0.243 Uiso 1 1 calc R . .
C14C C 0.2840(15) 0.293(2) 0.4720(13) 0.203(8) Uani 1 1 d . . .
H14C H 0.2348 0.3154 0.4664 0.243 Uiso 1 1 calc R . .
C15C C 0.3595(14) 0.312(2) 0.5300(13) 0.203(8) Uani 1 1 d . . .
H15C H 0.3549 0.3409 0.5639 0.243 Uiso 1 1 calc R . .
C16C C 0.537(2) 0.3712(16) 0.5751(18) 0.190(5) Uani 1 1 d . . .
H16G H 0.5462 0.3788 0.5292 0.285 Uiso 1 1 calc R . .
H16H H 0.5880 0.3777 0.6102 0.285 Uiso 1 1 calc R . .
H16I H 0.4951 0.3993 0.5833 0.285 Uiso 1 1 calc R . .
C17C C 0.7469(15) 0.0755(15) 0.9017(11) 0.144(3) Uani 1 1 d . . .
H17C H 0.6996 0.1042 0.8968 0.173 Uiso 1 1 calc R . .
C18C C 0.708(3) 0.0151(17) 0.9194(12) 0.25(2) Uani 1 1 d G . .
C19C C 0.626(3) 0.004(2) 0.927(2) 0.48(5) Uani 1 1 d G . .
H19C H 0.5887 0.0370 0.9238 0.573 Uiso 1 1 calc R . .
C20C C 0.602(4) -0.057(3) 0.941(2) 0.59(11) Uani 1 1 d G . .
H20C H 0.5479 -0.0641 0.9460 0.705 Uiso 1 1 calc R . .
C21C C 0.658(4) -0.107(2) 0.9460(15) 0.46(8) Uani 1 1 d G . .
H21C H 0.6422 -0.1469 0.9548 0.551 Uiso 1 1 calc R . .
C22C C 0.740(4) -0.096(2) 0.938(2) 0.41(6) Uani 1 1 d G . .
H22C H 0.7773 -0.1287 0.9416 0.492 Uiso 1 1 calc R . .
C23C C 0.764(3) -0.0348(19) 0.925(2) 0.42(5) Uani 1 1 d G . .
H23C H 0.8181 -0.0276 0.9194 0.510 Uiso 1 1 calc R . .
C24C C 0.812(2) 0.1079(17) 0.9605(17) 0.190(5) Uani 1 1 d . . .
H24G H 0.8649 0.1078 0.9487 0.285 Uiso 1 1 calc R . .
H24H H 0.8161 0.0860 1.0041 0.285 Uiso 1 1 calc R . .
H24I H 0.7946 0.1501 0.9654 0.285 Uiso 1 1 calc R . .
O1 O 0.4334(6) 0.2401(8) 1.1339(4) 0.133(5) Uani 1 1 d . . .
O2 O 0.5651(5) 0.2236(6) 1.1334(4) 0.095(3) Uani 1 1 d . . .
O3 O 0.6519(5) 0.2252(8) 0.9143(5) 0.131(5) Uani 1 1 d . . .
O4 O 0.5618(5) 0.1988(6) 0.8141(4) 0.087(3) Uani 1 1 d . . .
O5 O 0.2568(5) 0.1941(7) 0.8129(4) 0.102(4) Uani 1 1 d . . .
O6 O 0.2232(6) 0.2022(15) 0.9141(5) 0.218(12) Uani 1 1 d . . .
O7 O 0.7033(5) 0.1845(6) 1.3407(4) 0.096(3) Uani 1 1 d . . .
O8 O 0.8311(5) 0.1568(7) 1.3375(4) 0.108(4) Uani 1 1 d . . .
O9 O 0.7144(5) 0.1722(7) 0.6652(4) 0.098(3) Uani 1 1 d . . .
O10 O 0.6225(5) 0.1622(8) 0.5630(4) 0.131(5) Uani 1 1 d . . .
O11 O 0.0513(5) 0.1685(9) 0.5580(4) 0.139(6) Uani 1 1 d . . .
O12 O 0.0193(4) 0.1800(7) 0.6602(4) 0.101(4) Uani 1 1 d . . .
C1 C 0.3845(6) 0.2169(8) 0.9872(5) 0.085(4) Uani 1 1 d . . .
H1 H 0.3423 0.2195 1.0112 0.101 Uiso 1 1 calc R . .
C2 C 0.4684(6) 0.2235(7) 1.0258(5) 0.071(3) Uani 1 1 d . . .
C3 C 0.5286(6) 0.2206(7) 0.9883(5) 0.073(3) Uani 1 1 d . . .
H3 H 0.5841 0.2248 1.0125 0.088 Uiso 1 1 calc R . .
C4 C 0.5107(6) 0.2118(7) 0.9168(5) 0.069(3) Uani 1 1 d . . .
C5 C 0.4286(6) 0.2029(8) 0.8804(5) 0.076(3) Uani 1 1 d . . .
H5 H 0.4158 0.1942 0.8323 0.092 Uiso 1 1 calc R . .
C6 C 0.3636(6) 0.2072(10) 0.9171(6) 0.094(5) Uani 1 1 d . . .
C7 C 0.4901(7) 0.2307(8) 1.1034(6) 0.091(5) Uani 1 1 d . . .
C8 C 0.5799(7) 0.2087(8) 0.8793(5) 0.083(4) Uani 1 1 d . . .
C9 C 0.2725(7) 0.2008(14) 0.8759(7) 0.136(8) Uani 1 1 d . . .
C10 C 0.7790(7) 0.1673(8) 1.3681(5) 0.081(4) Uani 1 1 d . . .
C11 C 0.6938(7) 0.1672(9) 0.5982(6) 0.091(5) Uani 1 1 d . . .
C12 C 0.7634(6) 0.1709(7) 0.5610(5) 0.072(3) Uani 1 1 d . . .
C13 C 0.8471(6) 0.1718(6) 0.5953(5) 0.068(3) Uani 1 1 d . . .
H13 H 0.8629 0.1738 0.6443 0.081 Uiso 1 1 calc R . .
C14 C 0.9085(6) 0.1698(7) 0.5565(5) 0.077(4) Uani 1 1 d . . .
C15 C 0.8848(6) 0.1682(8) 0.4856(5) 0.082(4) Uani 1 1 d . . .
H15 H 0.9256 0.1674 0.4600 0.098 Uiso 1 1 calc R . .
C16 C 0.8011(6) 0.1677(7) 0.4496(6) 0.077(4) Uani 1 1 d . . .
C17 C 0.7422(6) 0.1698(7) 0.4873(5) 0.073(3) Uani 1 1 d . . .
H17 H 0.6861 0.1705 0.4636 0.087 Uiso 1 1 calc R . .
C18 C 0.0005(7) 0.1721(8) 0.5946(6) 0.086(4) Uani 1 1 d . . .
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'
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
_geom_angle_publ_flag
N5A Ni1A N2A 179.2(5) . . ?
N5A Ni1A N3A 95.8(6) . . ?
N2A Ni1A N3A 84.9(6) . . ?
N5A Ni1A N6A 86.2(5) . . ?
N2A Ni1A N6A 93.1(5) . . ?
N3A Ni1A N6A 178.0(6) . . ?
N5A Ni1A O7 88.0(5) . . ?
N2A Ni1A O7 91.5(5) . . ?
N3A Ni1A O7 92.9(4) . . ?
N6A Ni1A O7 87.1(3) . . ?
N5A Ni1A O2 94.5(5) . . ?
N2A Ni1A O2 85.9(5) . . ?
N3A Ni1A O2 88.4(4) . . ?
N6A Ni1A O2 91.5(3) . . ?
O7 Ni1A O2 177.0(5) . . ?
C9A N1A C1A 112.9(16) . . ?
C9A N1A C2A 115.1(16) . . ?
C1A N1A C2A 117.3(15) . . ?
C2A N2A C3A 113.9(12) . . ?
C2A N2A Ni1A 117.5(11) . . ?
C3A N2A Ni1A 103.8(11) . . ?
C2A N2A H2A 107.0 . . ?
C3A N2A H2A 107.0 . . ?
Ni1A N2A H2A 107.1 . . ?
C4A N3A C5A 116.9(13) . . ?
C4A N3A Ni1A 107.6(10) . . ?
C5A N3A Ni1A 111.4(9) . . ?
C4A N3A H3A 106.8 . . ?
C5A N3A H3A 106.7 . . ?
Ni1A N3A H3A 106.8 . . ?
C5A N4A C17A 117.6(16) . . ?
C5A N4A C6A 113.1(14) . . ?
C17A N4A C6A 114.7(16) . . ?
C6A N5A C7A 113.8(13) . . ?
C6A N5A Ni1A 114.2(10) . . ?
C7A N5A Ni1A 106.3(12) . . ?
C6A N5A H5A 107.4 . . ?
C7A N5A H5A 107.5 . . ?
Ni1A N5A H5A 107.4 . . ?
C8A N6A C1A 113.9(13) . . ?
C8A N6A Ni1A 105.2(10) . . ?
C1A N6A Ni1A 115.1(9) . . ?
C8A N6A H6A 107.3 . . ?
C1A N6A H6A 107.5 . . ?
Ni1A N6A H6A 107.5 . . ?
N1A C1A N6A 113.9(12) . . ?
N1A C1A H1A1 108.8 . . ?
N6A C1A H1A1 108.8 . . ?
N1A C1A H1A2 108.7 . . ?
N6A C1A H1A2 108.8 . . ?
H1A1 C1A H1A2 107.7 . . ?
N1A C2A N2A 111.9(13) . . ?
N1A C2A H2A1 109.3 . . ?
N2A C2A H2A1 109.3 . . ?
N1A C2A H2A2 109.2 . . ?
N2A C2A H2A2 109.3 . . ?
H2A1 C2A H2A2 107.9 . . ?
C4A C3A N2A 109.4(13) . . ?
C4A C3A H3A1 109.9 . . ?
N2A C3A H3A1 109.8 . . ?
C4A C3A H3A2 109.7 . . ?
N2A C3A H3A2 109.8 . . ?
H3A1 C3A H3A2 108.2 . . ?
N3A C4A C3A 108.5(13) . . ?
N3A C4A H4A1 110.0 . . ?
C3A C4A H4A1 109.8 . . ?
N3A C4A H4A2 110.2 . . ?
C3A C4A H4A2 109.9 . . ?
H4A1 C4A H4A2 108.3 . . ?
N4A C5A N3A 117.2(13) . . ?
N4A C5A H5A1 108.0 . . ?
N3A C5A H5A1 107.9 . . ?
N4A C5A H5A2 108.0 . . ?
N3A C5A H5A2 108.0 . . ?
H5A1 C5A H5A2 107.3 . . ?
N5A C6A N4A 113.4(11) . . ?
N5A C6A H6A1 109.0 . . ?
N4A C6A H6A1 108.8 . . ?
N5A C6A H6A2 108.9 . . ?
N4A C6A H6A2 109.0 . . ?
H6A1 C6A H6A2 107.7 . . ?
N5A C7A C8A 107.2(14) . . ?
N5A C7A H7A1 110.1 . . ?
C8A C7A H7A1 110.3 . . ?
N5A C7A H7A2 110.4 . . ?
C8A C7A H7A2 110.1 . . ?
H7A1 C7A H7A2 108.5 . . ?
N6A C8A C7A 109.7(13) . . ?
N6A C8A H8A1 110.0 . . ?
C7A C8A H8A1 109.8 . . ?
N6A C8A H8A2 109.6 . . ?
C7A C8A H8A2 109.6 . . ?
H8A1 C8A H8A2 108.2 . . ?
N1A C9A C10A 110.8(18) . . ?
N1A C9A C16A 106(2) . . ?
C10A C9A C16A 106(2) . . ?
N1A C9A H9A 111.2 . . ?
C10A C9A H9A 110.9 . . ?
C16A C9A H9A 111.0 . . ?
C11A C10A C15A 118(3) . . ?
C11A C10A C9A 118(2) . . ?
C15A C10A C9A 123(3) . . ?
C10A C11A C12A 107(3) . . ?
C10A C11A H11A 126.5 . . ?
C12A C11A H11A 126.9 . . ?
C13A C12A C11A 130(4) . . ?
C13A C12A H12A 115.2 . . ?
C11A C12A H12A 114.6 . . ?
C12A C13A C14A 130(4) . . ?
C12A C13A H13A 114.7 . . ?
C14A C13A H13A 115.8 . . ?
C13A C14A C15A 110(3) . . ?
C13A C14A H14A 124.2 . . ?
C15A C14A H14A 125.6 . . ?
C10A C15A C14A 125(3) . . ?
C10A C15A H15A 117.8 . . ?
C14A C15A H15A 117.6 . . ?
C9A C16A H16A 109.4 . . ?
C9A C16A H16B 109.6 . . ?
H16A C16A H16B 109.5 . . ?
C9A C16A H16C 109.4 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C18A C17A N4A 109.7(19) . . ?
C18A C17A C24A 107(2) . . ?
N4A C17A C24A 112(2) . . ?
C18A C17A H17A 109.3 . . ?
N4A C17A H17A 109.3 . . ?
C24A C17A H17A 109.0 . . ?
C19A C18A C17A 119(2) . . ?
C19A C18A C23A 123(3) . . ?
C17A C18A C23A 119(2) . . ?
C18A C19A C20A 119(3) . . ?
C18A C19A H19A 120.3 . . ?
C20A C19A H19A 120.3 . . ?
C21A C20A C19A 119(4) . . ?
C21A C20A H20A 120.2 . . ?
C19A C20A H20A 120.6 . . ?
C20A C21A C22A 116(4) . . ?
C20A C21A H21A 122.6 . . ?
C22A C21A H21A 121.8 . . ?
C21A C22A C23A 123(3) . . ?
C21A C22A H22A 118.3 . . ?
C23A C22A H22A 118.3 . . ?
C18A C23A C22A 117(3) . . ?
C18A C23A H23A 121.5 . . ?
C22A C23A H23A 121.2 . . ?
C17A C24A H24A 109.4 . . ?
C17A C24A H24B 109.9 . . ?
H24A C24A H24B 109.4 . . ?
C17A C24A H24C 109.5 . . ?
H24A C24A H24C 109.4 . . ?
H24B C24A H24C 109.4 . . ?
N5B Ni1B N3B 95.5(7) . . ?
N5B Ni1B N6B 82.6(7) . . ?
N3B Ni1B N6B 177.3(6) . . ?
N5B Ni1B N2B 177.3(10) . . ?
N3B Ni1B N2B 87.2(9) . . ?
N6B Ni1B N2B 94.7(9) . . ?
N5B Ni1B O12 93.6(3) . . ?
N3B Ni1B O12 85.7(6) . . ?
N6B Ni1B O12 92.5(6) . . ?
N2B Ni1B O12 86.3(4) . . ?
N5B Ni1B O5 87.0(3) . . ?
N3B Ni1B O5 96.5(5) . . ?
N6B Ni1B O5 85.3(5) . . ?
N2B Ni1B O5 92.9(4) . . ?
O12 Ni1B O5 177.6(6) . . ?
C9B N1B C1B 124(3) . . ?
C9B N1B C2B 121(3) . . ?
C1B N1B C2B 115(2) . . ?
C3B N2B C2B 117.2(15) . . ?
C3B N2B Ni1B 105.6(15) . . ?
C2B N2B Ni1B 113.8(13) . . ?
C3B N2B H2B 106.6 . . ?
C2B N2B H2B 106.4 . . ?
Ni1B N2B H2B 106.6 . . ?
C5B N3B C4B 112.9(18) . . ?
C5B N3B Ni1B 111.4(16) . . ?
C4B N3B Ni1B 103.2(18) . . ?
C5B N3B H3B 109.8 . . ?
C4B N3B H3B 109.6 . . ?
Ni1B N3B H3B 109.7 . . ?
C6B N4B C5B 115.2(19) . . ?
C6B N4B C17B 110.0(17) . . ?
C5B N4B C17B 117.5(19) . . ?
C7B N5B C6B 114.0(12) . . ?
C7B N5B Ni1B 110.9(12) . . ?
C6B N5B Ni1B 112.3(10) . . ?
C7B N5B H5B 106.3 . . ?
C6B N5B H5B 106.4 . . ?
Ni1B N5B H5B 106.3 . . ?
C1B N6B C8B 118.4(19) . . ?
C1B N6B Ni1B 111.7(17) . . ?
C8B N6B Ni1B 103.7(15) . . ?
C1B N6B H6B 107.5 . . ?
C8B N6B H6B 107.5 . . ?
Ni1B N6B H6B 107.5 . . ?
N1B C1B N6B 117(3) . . ?
N1B C1B H1B1 107.8 . . ?
N6B C1B H1B1 108.2 . . ?
N1B C1B H1B2 108.3 . . ?
N6B C1B H1B2 108.3 . . ?
H1B1 C1B H1B2 107.4 . . ?
N2B C2B N1B 113.1(17) . . ?
N2B C2B H2B1 109.1 . . ?
N1B C2B H2B1 109.2 . . ?
N2B C2B H2B2 108.8 . . ?
N1B C2B H2B2 108.7 . . ?
H2B1 C2B H2B2 107.8 . . ?
C4B C3B N2B 105.6(18) . . ?
C4B C3B H3B1 110.7 . . ?
N2B C3B H3B1 110.5 . . ?
C4B C3B H3B2 110.8 . . ?
N2B C3B H3B2 110.6 . . ?
H3B1 C3B H3B2 108.7 . . ?
C3B C4B N3B 112(2) . . ?
C3B C4B H4B1 109.1 . . ?
N3B C4B H4B1 109.2 . . ?
C3B C4B H4B2 109.5 . . ?
N3B C4B H4B2 109.3 . . ?
H4B1 C4B H4B2 108.0 . . ?
N4B C5B N3B 114(2) . . ?
N4B C5B H5B1 108.5 . . ?
N3B C5B H5B1 108.9 . . ?
N4B C5B H5B2 108.9 . . ?
N3B C5B H5B2 108.9 . . ?
H5B1 C5B H5B2 107.6 . . ?
N4B C6B N5B 115.7(13) . . ?
N4B C6B H6B1 108.5 . . ?
N5B C6B H6B1 108.3 . . ?
N4B C6B H6B2 108.2 . . ?
N5B C6B H6B2 108.4 . . ?
H6B1 C6B H6B2 107.4 . . ?
N5B C7B C8B 107.8(14) . . ?
N5B C7B H7B1 110.0 . . ?
C8B C7B H7B1 110.2 . . ?
N5B C7B H7B2 110.1 . . ?
C8B C7B H7B2 110.3 . . ?
H7B1 C7B H7B2 108.5 . . ?
C7B C8B N6B 107.4(16) . . ?
C7B C8B H8B1 110.4 . . ?
N6B C8B H8B1 110.2 . . ?
C7B C8B H8B2 110.0 . . ?
N6B C8B H8B2 110.3 . . ?
H8B1 C8B H8B2 108.5 . . ?
N1B C9B C16B 115(5) . . ?
N1B C9B C10B 107(3) . . ?
C16B C9B C10B 125(5) . . ?
N1B C9B H9B 101.7 . . ?
C16B C9B H9B 102.9 . . ?
C10B C9B H9B 102.3 . . ?
C11B C10B C15B 120.0 . . ?
C11B C10B C9B 100(7) . . ?
C15B C10B C9B 113(7) . . ?
C10B C11B C12B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C13B C12B C11B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C12B C13B C14B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C13B C14B C15B 120.00(6) . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C14B C15B C10B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C10B C15B H15B 120.0 . . ?
C9B C16B H16D 111.2 . . ?
C9B C16B H16E 109.0 . . ?
H16D C16B H16E 109.4 . . ?
C9B C16B H16F 108.3 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.4 . . ?
C18B C17B C24B 108(2) . . ?
C18B C17B N4B 104.7(18) . . ?
C24B C17B N4B 111(2) . . ?
C18B C17B H17B 110.7 . . ?
C24B C17B H17B 111.6 . . ?
N4B C17B H17B 110.5 . . ?
C19B C18B C23B 120.0 . . ?
C19B C18B C17B 121.4(17) . . ?
C23B C18B C17B 118.4(17) . . ?
C18B C19B C20B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C21B C20B C19B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C20B C21B C22B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C23B C22B C21B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C22B C23B C18B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C18B C23B H23B 120.0 . . ?
C17B C24B H24D 110.8 . . ?
C17B C24B H24E 109.7 . . ?
H24D C24B H24E 108.1 . . ?
C17B C24B H24F 111.6 . . ?
H24D C24B H24F 108.0 . . ?
H24E C24B H24F 108.4 . . ?
N3C Ni1C N5C 96.9(6) . . ?
N3C Ni1C N6C 177.1(7) . . ?
N5C Ni1C N6C 86.0(5) . . ?
N3C Ni1C N2C 85.1(6) . . ?
N5C Ni1C N2C 177.6(5) . . ?
N6C Ni1C N2C 92.1(5) . . ?
N3C Ni1C O9 86.5(3) . . ?
N5C Ni1C O9 92.9(5) . . ?
N6C Ni1C O9 93.3(3) . . ?
N2C Ni1C O9 85.8(5) . . ?
N3C Ni1C O4 93.5(3) . . ?
N5C Ni1C O4 87.7(5) . . ?
N6C Ni1C O4 86.6(3) . . ?
N2C Ni1C O4 93.5(5) . . ?
O9 Ni1C O4 179.4(5) . . ?
C9C N1C C2C 118.9(18) . . ?
C9C N1C C1C 114.2(18) . . ?
C2C N1C C1C 113.0(14) . . ?
C2C N2C C3C 118.1(16) . . ?
C2C N2C Ni1C 110.9(11) . . ?
C3C N2C Ni1C 103.5(11) . . ?
C2C N2C H2C 107.9 . . ?
C3C N2C H2C 108.0 . . ?
Ni1C N2C H2C 108.0 . . ?
C4C N3C C5C 116.0(13) . . ?
C4C N3C Ni1C 109.3(11) . . ?
C5C N3C Ni1C 110.4(11) . . ?
C4C N3C H3C 106.8 . . ?
C5C N3C H3C 107.0 . . ?
Ni1C N3C H3C 106.9 . . ?
C5C N4C C17C 120(2) . . ?
C5C N4C C6C 113.1(15) . . ?
C17C N4C C6C 117(2) . . ?
C7C N5C C6C 115.9(14) . . ?
C7C N5C Ni1C 107.3(10) . . ?
C6C N5C Ni1C 115.0(11) . . ?
C7C N5C H5C 105.9 . . ?
C6C N5C H5C 106.0 . . ?
Ni1C N5C H5C 105.9 . . ?
C8C N6C C1C 114.0(10) . . ?
C8C N6C Ni1C 105.3(9) . . ?
C1C N6C Ni1C 113.6(9) . . ?
C8C N6C H6C 108.0 . . ?
C1C N6C H6C 107.8 . . ?
Ni1C N6C H6C 108.0 . . ?
N6C C1C N1C 114.6(11) . . ?
N6C C1C H1C1 108.4 . . ?
N1C C1C H1C1 108.4 . . ?
N6C C1C H1C2 108.8 . . ?
N1C C1C H1C2 108.8 . . ?
H1C1 C1C H1C2 107.6 . . ?
N1C C2C N2C 119.8(18) . . ?
N1C C2C H2C1 107.1 . . ?
N2C C2C H2C1 107.3 . . ?
N1C C2C H2C2 107.6 . . ?
N2C C2C H2C2 107.4 . . ?
H2C1 C2C H2C2 107.0 . . ?
N2C C3C C4C 112.1(16) . . ?
N2C C3C H3C1 109.2 . . ?
C4C C3C H3C1 109.1 . . ?
N2C C3C H3C2 109.2 . . ?
C4C C3C H3C2 109.1 . . ?
H3C1 C3C H3C2 107.9 . . ?
N3C C4C C3C 108.9(13) . . ?
N3C C4C H4C1 109.8 . . ?
C3C C4C H4C1 109.8 . . ?
N3C C4C H4C2 110.0 . . ?
C3C C4C H4C2 110.1 . . ?
H4C1 C4C H4C2 108.3 . . ?
N4C C5C N3C 115.4(13) . . ?
N4C C5C H5C1 108.4 . . ?
N3C C5C H5C1 108.5 . . ?
N4C C5C H5C2 108.5 . . ?
N3C C5C H5C2 108.4 . . ?
H5C1 C5C H5C2 107.5 . . ?
N4C C6C N5C 112.3(15) . . ?
N4C C6C H6C1 108.9 . . ?
N5C C6C H6C1 109.0 . . ?
N4C C6C H6C2 109.3 . . ?
N5C C6C H6C2 109.2 . . ?
H6C1 C6C H6C2 107.9 . . ?
N5C C7C C8C 107.0(13) . . ?
N5C C7C H7C1 110.4 . . ?
C8C C7C H7C1 110.2 . . ?
N5C C7C H7C2 110.3 . . ?
C8C C7C H7C2 110.3 . . ?
H7C1 C7C H7C2 108.6 . . ?
N6C C8C C7C 108.8(11) . . ?
N6C C8C H8C1 109.9 . . ?
C7C C8C H8C1 110.0 . . ?
N6C C8C H8C2 109.9 . . ?
C7C C8C H8C2 110.0 . . ?
H8C1 C8C H8C2 108.3 . . ?
C10C C9C N1C 112(2) . . ?
C10C C9C C16C 117(3) . . ?
N1C C9C C16C 108(2) . . ?
C10C C9C H9C 106.4 . . ?
N1C C9C H9C 106.5 . . ?
C16C C9C H9C 106.7 . . ?
C11C C10C C15C 116(3) . . ?
C11C C10C C9C 124(3) . . ?
C15C C10C C9C 121(4) . . ?
C10C C11C C12C 135(3) . . ?
C10C C11C C15C 31.5(14) . . ?
C12C C11C C15C 103(2) . . ?
C10C C11C H11C 112.9 . . ?
C12C C11C H11C 112.1 . . ?
C15C C11C H11C 144.5 . . ?
C13C C12C C11C 103(4) . . ?
C13C C12C H12C 128.5 . . ?
C11C C12C H12C 128.2 . . ?
C14C C13C C12C 124(3) . . ?
C14C C13C H13C 118.5 . . ?
C12C C13C H13C 117.2 . . ?
C13C C14C C15C 122(3) . . ?
C13C C14C H14C 118.3 . . ?
C15C C14C H14C 119.5 . . ?
C10C C15C C14C 118(4) . . ?
C10C C15C C11C 33(2) . . ?
C14C C15C C11C 85(2) . . ?
C10C C15C H15C 121.6 . . ?
C14C C15C H15C 120.6 . . ?
C11C C15C H15C 153.8 . . ?
C9C C16C H16G 109.4 . . ?
C9C C16C H16H 109.6 . . ?
H16G C16C H16H 109.4 . . ?
C9C C16C H16I 109.7 . . ?
H16G C16C H16I 109.4 . . ?
H16H C16C H16I 109.4 . . ?
N4C C17C C24C 110(2) . . ?
N4C C17C C18C 121(2) . . ?
C24C C17C C18C 118(2) . . ?
N4C C17C H17C 101.3 . . ?
C24C C17C H17C 100.7 . . ?
C18C C17C H17C 99.8 . . ?
C19C C18C C23C 120.0 . . ?
C19C C18C C17C 130(3) . . ?
C23C C18C C17C 110(3) . . ?
C18C C19C C20C 120.0 . . ?
C18C C19C H19C 120.0 . . ?
C20C C19C H19C 120.0 . . ?
C19C C20C C21C 120.0 . . ?
C19C C20C H20C 120.0 . . ?
C21C C20C H20C 120.0 . . ?
C20C C21C C22C 120.0 . . ?
C20C C21C H21C 120.0 . . ?
C22C C21C H21C 120.0 . . ?
C21C C22C C23C 120.0 . . ?
C21C C22C H22C 120.0 . . ?
C23C C22C H22C 120.0 . . ?
C22C C23C C18C 120.0 . . ?
C22C C23C H23C 120.0 . . ?
C18C C23C H23C 120.0 . . ?
C17C C24C H24G 109.7 . . ?
C17C C24C H24H 108.7 . . ?
H24G C24C H24H 109.3 . . ?
C17C C24C H24I 110.4 . . ?
H24G C24C H24I 109.3 . . ?
H24H C24C H24I 109.4 . . ?
C7 O2 Ni1A 136.4(8) . . ?
C8 O4 Ni1C 132.2(7) . . ?
C9 O5 Ni1B 130.7(7) . . ?
C10 O7 Ni1A 133.9(7) . . ?
C11 O9 Ni1C 130.4(7) . . ?
C18 O12 Ni1B 132.0(7) . . ?
C6 C1 C2 122.4(10) . . ?
C6 C1 H1 118.9 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 116.9(9) . . ?
C1 C2 C7 121.3(10) . . ?
C3 C2 C7 121.7(9) . . ?
C4 C3 C2 123.1(9) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.4 . . ?
C3 C4 C5 119.2(9) . . ?
C3 C4 C8 120.2(8) . . ?
C5 C4 C8 120.6(9) . . ?
C4 C5 C6 119.5(9) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 118.8(9) . . ?
C1 C6 C9 121.8(10) . . ?
C5 C6 C9 119.4(10) . . ?
O1 C7 O2 125.0(10) . . ?
O1 C7 C2 119.0(10) . . ?
O2 C7 C2 115.9(10) . . ?
O4 C8 O3 123.8(10) . . ?
O4 C8 C4 118.8(9) . . ?
O3 C8 C4 116.6(10) . . ?
O5 C9 O6 127.9(11) . . ?
O5 C9 C6 119.3(10) . . ?
O6 C9 C6 112.9(11) . . ?
O8 C10 O7 126.5(10) . . ?
O8 C10 C16 120.1(10) . 1_556 ?
O7 C10 C16 113.1(10) . 1_556 ?
O10 C11 O9 124.8(10) . . ?
O10 C11 C12 118.6(10) . . ?
O9 C11 C12 116.5(9) . . ?
C17 C12 C13 118.2(9) . . ?
C17 C12 C11 117.9(9) . . ?
C13 C12 C11 123.9(9) . . ?
C14 C13 C12 120.3(9) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 119.2(9) . . ?
C15 C14 C18 120.8(9) . 1_655 ?
C13 C14 C18 120.0(9) . 1_655 ?
C16 C15 C14 121.8(10) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C17 C16 C15 118.7(10) . . ?
C17 C16 C10 122.6(9) . 1_554 ?
C15 C16 C10 118.7(9) . 1_554 ?
C16 C17 C12 121.8(9) . . ?
C16 C17 H17 119.1 . . ?
C12 C17 H17 119.1 . . ?
O12 C18 O11 124.6(10) . . ?
O12 C18 C14 118.4(9) . 1_455 ?
O11 C18 C14 116.9(10) . 1_455 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1A N5A 2.002(15) . ?
Ni1A N2A 2.053(15) . ?
Ni1A N3A 2.038(10) . ?
Ni1A N6A 2.046(10) . ?
Ni1A O7 2.104(8) . ?
Ni1A O2 2.125(8) . ?
N1A C9A 1.47(3) . ?
N1A C1A 1.44(3) . ?
N1A C2A 1.46(2) . ?
N2A C2A 1.51(2) . ?
N2A C3A 1.50(2) . ?
N2A H2A 0.9100 . ?
N3A C4A 1.43(3) . ?
N3A C5A 1.51(2) . ?
N3A H3A 0.9100 . ?
N4A C5A 1.45(3) . ?
N4A C17A 1.46(3) . ?
N4A C6A 1.44(2) . ?
N5A C6A 1.516(18) . ?
N5A C7A 1.498(18) . ?
N5A H5A 0.9100 . ?
N6A C8A 1.44(3) . ?
N6A C1A 1.51(2) . ?
N6A H6A 0.9100 . ?
C1A H1A1 0.9700 . ?
C1A H1A2 0.9700 . ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
C3A C4A 1.46(3) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C4A H4A1 0.9700 . ?
C4A H4A2 0.9700 . ?
C5A H5A1 0.9700 . ?
C5A H5A2 0.9700 . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C7A C8A 1.50(3) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C8A H8A1 0.9700 . ?
C8A H8A2 0.9700 . ?
C9A C10A 1.58(3) . ?
C9A C16A 1.70(4) . ?
C9A H9A 0.9800 . ?
C10A C11A 1.27(4) . ?
C10A C15A 1.28(3) . ?
C11A C12A 1.35(3) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.08(3) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.09(4) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.35(3) . ?
C14A H14A 0.9300 . ?
C15A H15A 0.9300 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C17A C18A 1.55(4) . ?
C17A C24A 1.51(4) . ?
C17A H17A 0.9800 . ?
C18A C19A 1.32(3) . ?
C18A C23A 1.34(3) . ?
C19A C20A 1.53(4) . ?
C19A H19A 0.9300 . ?
C20A C21A 1.27(5) . ?
C20A H20A 0.9300 . ?
C21A C22A 1.47(5) . ?
C21A H21A 0.9300 . ?
C22A C23A 1.39(5) . ?
C22A H22A 0.9300 . ?
C23A H23A 0.9300 . ?
C24A H24A 0.9610 . ?
C24A H24B 0.9610 . ?
C24A H24C 0.9610 . ?
Ni1B N5B 2.010(10) . ?
Ni1B N3B 2.04(2) . ?
Ni1B N6B 2.10(2) . ?
Ni1B N2B 2.049(13) . ?
Ni1B O12 2.143(7) . ?
Ni1B O5 2.186(7) . ?
N1B C9B 1.28(3) . ?
N1B C1B 1.38(4) . ?
N1B C2B 1.47(4) . ?
N2B C3B 1.56(4) . ?
N2B C2B 1.51(3) . ?
N2B H2B 0.9100 . ?
N3B C5B 1.41(3) . ?
N3B C4B 1.54(2) . ?
N3B H3B 0.9100 . ?
N4B C6B 1.42(3) . ?
N4B C5B 1.45(3) . ?
N4B C17B 1.64(3) . ?
N5B C7B 1.41(3) . ?
N5B C6B 1.55(3) . ?
N5B H5B 0.9100 . ?
N6B C1B 1.38(3) . ?
N6B C8B 1.55(2) . ?
N6B H6B 0.9100 . ?
C1B H1B1 0.9700 . ?
C1B H1B2 0.9700 . ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
C3B C4B 1.44(4) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
C4B H4B1 0.9700 . ?
C4B H4B2 0.9700 . ?
C5B H5B1 0.9700 . ?
C5B H5B2 0.9700 . ?
C6B H6B1 0.9700 . ?
C6B H6B2 0.9700 . ?
C7B C8B 1.44(3) . ?
C7B H7B1 0.9700 . ?
C7B H7B2 0.9700 . ?
C8B H8B1 0.9700 . ?
C8B H8B2 0.9700 . ?
C9B C16B 1.29(4) . ?
C9B C10B 1.69(2) . ?
C9B H9B 0.9800 . ?
C10B C11B 1.27(3) . ?
C10B C15B 1.27(3) . ?
C11B C12B 1.27(3) . ?
C11B H11B 0.9405 . ?
C12B C13B 1.27(3) . ?
C12B H12B 0.9405 . ?
C13B C14B 1.27(3) . ?
C13B H13B 0.9405 . ?
C14B C15B 1.27(3) . ?
C14B H14B 0.9405 . ?
C15B H15B 0.9405 . ?
C16B H16D 0.9603 . ?
C16B H16E 0.9602 . ?
C16B H16F 0.9602 . ?
C17B C18B 1.44(3) . ?
C17B C24B 1.62(4) . ?
C17B H17B 0.9800 . ?
C18B C19B 1.423(13) . ?
C18B C23B 1.423(13) . ?
C19B C20B 1.423(13) . ?
C19B H19B 0.9302 . ?
C20B C21B 1.423(13) . ?
C20B H20B 0.9302 . ?
C21B C22B 1.423(13) . ?
C21B H21B 0.9302 . ?
C22B C23B 1.423(13) . ?
C22B H22B 0.9302 . ?
C23B H23B 0.9302 . ?
C24B H24D 0.9739 . ?
C24B H24E 0.9725 . ?
C24B H24F 0.9751 . ?
Ni1C N3C 2.036(10) . ?
Ni1C N5C 1.999(15) . ?
Ni1C N6C 2.070(10) . ?
Ni1C N2C 2.082(15) . ?
Ni1C O9 2.148(8) . ?
Ni1C O4 2.175(8) . ?
N1C C9C 1.47(2) . ?
N1C C2C 1.41(3) . ?
N1C C1C 1.45(2) . ?
N2C C2C 1.43(2) . ?
N2C C3C 1.49(2) . ?
N2C H2C 0.9100 . ?
N3C C4C 1.39(3) . ?
N3C C5C 1.51(3) . ?
N3C H3C 0.9100 . ?
N4C C5C 1.44(3) . ?
N4C C17C 1.47(3) . ?
N4C C6C 1.37(2) . ?
N5C C7C 1.477(19) . ?
N5C C6C 1.54(2) . ?
N5C H5C 0.9100 . ?
N6C C8C 1.46(2) . ?
N6C C1C 1.50(2) . ?
N6C H6C 0.9100 . ?
C1C H1C1 0.9700 . ?
C1C H1C2 0.9700 . ?
C2C H2C1 0.9700 . ?
C2C H2C2 0.9700 . ?
C3C C4C 1.50(3) . ?
C3C H3C1 0.9700 . ?
C3C H3C2 0.9700 . ?
C4C H4C1 0.9700 . ?
C4C H4C2 0.9700 . ?
C5C H5C1 0.9700 . ?
C5C H5C2 0.9700 . ?
C6C H6C1 0.9700 . ?
C6C H6C2 0.9700 . ?
C7C C8C 1.54(2) . ?
C7C H7C1 0.9700 . ?
C7C H7C2 0.9700 . ?
C8C H8C1 0.9700 . ?
C8C H8C2 0.9700 . ?
C9C C10C 1.39(3) . ?
C9C C16C 1.58(4) . ?
C9C H9C 0.9800 . ?
C10C C11C 1.43(6) . ?
C10C C15C 1.38(4) . ?
C11C C12C 1.49(4) . ?
C11C C15C 2.37(6) . ?
C11C H11C 0.9300 . ?
C12C C13C 1.56(5) . ?
C12C H12C 0.9300 . ?
C13C C14C 1.39(6) . ?
C13C H13C 0.9300 . ?
C14C C15C 1.52(4) . ?
C14C H14C 0.9300 . ?
C15C H15C 0.9300 . ?
C16C H16G 0.9610 . ?
C16C H16H 0.9610 . ?
C16C H16I 0.9610 . ?
C17C C24C 1.54(4) . ?
C17C C18C 1.53(4) . ?
C17C H17C 0.9800 . ?
C18C C19C 1.41(3) . ?
C18C C23C 1.41(3) . ?
C19C C20C 1.41(3) . ?
C19C H19C 0.9369 . ?
C20C C21C 1.41(3) . ?
C20C H20C 0.9369 . ?
C21C C22C 1.41(3) . ?
C21C H21C 0.9369 . ?
C22C C23C 1.41(3) . ?
C22C H22C 0.9369 . ?
C23C H23C 0.9369 . ?
C24C H24G 0.9612 . ?
C24C H24H 0.9610 . ?
C24C H24I 0.9612 . ?
O1 C7 1.241(15) . ?
O2 C7 1.245(14) . ?
O3 C8 1.271(15) . ?
O4 C8 1.254(13) . ?
O5 C9 1.206(16) . ?
O6 C9 1.229(17) . ?
O7 C10 1.289(14) . ?
O8 C10 1.183(14) . ?
O9 C11 1.274(14) . ?
O10 C11 1.218(14) . ?
O11 C18 1.230(14) . ?
O12 C18 1.256(13) . ?
C1 C6 1.347(15) . ?
C1 C2 1.415(15) . ?
C1 H1 0.9300 . ?
C2 C3 1.371(15) . ?
C2 C7 1.481(15) . ?
C3 C4 1.370(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(14) . ?
C4 C8 1.500(14) . ?
C5 C6 1.431(15) . ?
C5 H5 0.9300 . ?
C6 C9 1.533(15) . ?
C10 C16 1.545(14) 1_556 ?
C11 C12 1.502(15) . ?
C12 C17 1.398(14) . ?
C12 C13 1.384(14) . ?
C13 C14 1.405(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.348(14) . ?
C14 C18 1.523(15) 1_655 ?
C15 C16 1.392(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.356(15) . ?
C16 C10 1.545(14) 1_554 ?
C17 H17 0.9300 . ?
C18 C14 1.523(15) 1_455 ?
