#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/68/4116851.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_4116851
loop_
_publ_author_name
'Hye Jin Choi'
'Myunghyun Paik Suh'
_publ_section_title
;
 Self-Assembly of Molecular Brick Wall and Molecular Honeycomb from
 Nickel(II) Macrocycle and 1,3,5-Benzenetricarboxylate: Guest-Dependent
 Host Structures
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10622
_journal_page_last               10628
_journal_paper_doi               10.1021/ja980504l
_journal_volume                  120
_journal_year                    1998
_chemical_formula_sum            'C27 H64 N9 Ni1.5 O17'
_chemical_formula_weight         874.94
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                93.210(10)
_cell_angle_beta                 93.250(10)
_cell_angle_gamma                103.230(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7920(10)
_cell_length_b                   15.474(3)
_cell_length_c                   16.846(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2474.5(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.1265
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9373
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.641
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_F_000             934
_refine_diff_density_max         1.841
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       0.0118(23)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.038
_refine_ls_goodness_of_fit_obs   1.290
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         8690
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.040
_refine_ls_restrained_S_obs      1.293
_refine_ls_R_factor_all          0.1574
_refine_ls_R_factor_obs          0.0983
_refine_ls_shift/esd_max         4.163
_refine_ls_shift/esd_mean        0.172
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1905P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3078
_refine_ls_wR_factor_obs         0.2800
_reflns_number_observed          4796
_reflns_number_total             8690
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja980504l.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1905P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1905P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C27 H64 N9 Ni1.50 O17'
_cod_database_code               4116851
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.0000 0.0000 0.0000 0.0271(4) Uani 1 d S
N1A N -0.0092(7) 0.1214(4) 0.0526(4) 0.0318(14) Uani 1 d .
H1A H -0.0736(7) 0.1115(4) 0.0899(4) 0.038 Uiso 1 calc R
N2A N 0.1800(7) 0.0114(4) 0.0732(4) 0.035(2) Uani 1 d .
H2A H 0.2547(7) 0.0308(4) 0.0438(4) 0.042 Uiso 1 calc R
N3A N 0.1884(7) -0.1444(5) 0.0443(4) 0.041(2) Uani 1 d .
C1A C -0.0536(9) 0.1816(5) -0.0040(5) 0.040(2) Uani 1 d .
H1A H -0.0563(9) 0.2371(5) 0.0250(5) 0.048 Uiso 1 calc R
H1B H 0.0157(9) 0.1950(5) -0.0431(5) 0.048 Uiso 1 calc R
C2A C 0.1315(8) 0.1571(5) 0.0952(5) 0.042(2) Uani 1 d .
H2A1 H 0.1265(8) 0.2041(5) 0.1348(5) 0.050 Uiso 1 calc R
H2A2 H 0.1988(8) 0.1821(5) 0.0577(5) 0.050 Uiso 1 calc R
C3A C 0.1786(9) 0.0833(5) 0.1351(5) 0.038(2) Uani 1 d .
H3A1 H 0.2720(9) 0.1054(5) 0.1612(5) 0.046 Uiso 1 calc R
H3A2 H 0.1147(9) 0.0607(5) 0.1750(5) 0.046 Uiso 1 calc R
C4A C 0.1954(9) -0.0722(6) 0.1054(5) 0.039(2) Uani 1 d .
H4A H 0.2850(9) -0.0616(6) 0.1363(5) 0.047 Uiso 1 calc R
H4B H 0.1219(9) -0.0909(6) 0.1413(5) 0.047 Uiso 1 calc R
C5A C 0.3039(8) -0.1302(6) -0.0081(5) 0.042(2) Uani 1 d .
H5A H 0.3086(8) -0.0740(6) -0.0320(5) 0.051 Uiso 1 calc R
H5B H 0.2823(8) -0.1769(6) -0.0510(5) 0.051 Uiso 1 calc R
C6A C 0.4427(9) -0.1289(6) 0.0297(6) 0.048(2) Uani 1 d .
H6A H 0.4674(9) -0.0806(6) 0.0710(6) 0.058 Uiso 1 calc R
H6B H 0.4388(9) -0.1842(6) 0.0548(6) 0.058 Uiso 1 calc R
O1A O 0.5488(6) -0.1177(4) -0.0258(4) 0.056(2) Uani 1 d .
H11A H 0.5933(82) -0.0657(18) -0.0223(50) 0.084 Uiso 1 calc R
Ni2 Ni -0.5000 0.0000 0.5000 0.0320(4) Uani 1 d S
N1B N -0.3819(7) 0.1141(4) 0.4610(4) 0.039(2) Uani 1 d .
H1B H -0.4089(7) 0.1606(4) 0.4858(4) 0.046 Uiso 1 calc R
N2B N -0.6699(7) -0.0008(5) 0.4230(4) 0.040(2) Uani 1 d .
H2B H -0.7170(7) 0.0382(5) 0.4444(4) 0.047 Uiso 1 calc R
N3B N -0.5420(8) 0.1127(5) 0.3414(4) 0.048(2) Uani 1 d .
C1B C -0.2379(10) 0.1187(6) 0.4901(5) 0.050(2) Uani 1 d .
H1B1 H -0.1814(10) 0.1789(6) 0.4886(5) 0.060 Uiso 1 calc R
H1B2 H -0.1974(10) 0.0792(6) 0.4569(5) 0.060 Uiso 1 calc R
C2B C -0.4003(10) 0.1221(6) 0.3735(5) 0.044(2) Uani 1 d .
H2C H -0.3455(10) 0.1798(6) 0.3614(5) 0.053 Uiso 1 calc R
H2D H -0.3615(10) 0.0772(6) 0.3464(5) 0.053 Uiso 1 calc R
C3B C -0.6330(11) 0.0265(7) 0.3423(5) 0.049(2) Uani 1 d .
H3C H -0.5882(11) -0.0168(7) 0.3174(5) 0.059 Uiso 1 calc R
H3D H -0.7191(11) 0.0251(7) 0.3103(5) 0.059 Uiso 1 calc R
C4B C -0.7599(10) -0.0906(6) 0.4237(6) 0.055(2) Uani 1 d .
H4B1 H -0.7238(10) -0.1320(6) 0.3902(6) 0.065 Uiso 1 calc R
H4B2 H -0.8546(10) -0.0911(6) 0.4029(6) 0.065 Uiso 1 calc R
C5B C -0.6082(13) 0.1854(7) 0.3661(7) 0.071(3) Uani 1 d .
H5C H -0.5897(13) 0.1989(7) 0.4232(7) 0.085 Uiso 1 calc R
H5D H -0.7093(13) 0.1658(7) 0.3551(7) 0.085 Uiso 1 calc R
C6B C -0.5553(26) 0.2688(11) 0.3242(14) 0.179(11) Uani 1 d .
H6C H -0.4545(26) 0.2896(11) 0.3355(14) 0.215 Uiso 1 calc R
H6D H -0.5739(26) 0.2562(11) 0.2670(14) 0.215 Uiso 1 calc R
O1B O -0.6217(20) 0.3337(10) 0.3497(16) 0.235(10) Uani 1 d .
H11B H -0.7046(111) 0.3199(139) 0.3330(206) 0.352 Uiso 1 calc R
Ni3 Ni -0.5000 -0.5000 0.0000 0.0388(4) Uani 1 d S
N1C N -0.5635(8) -0.5850(4) 0.0879(4) 0.048(2) Uani 1 d .
H1C H -0.5345(8) -0.5543(4) 0.1359(4) 0.057 Uiso 1 calc R
N2C N -0.7031(9) -0.4849(5) -0.0094(5) 0.053(2) Uani 1 d .
H2C H -0.7486(9) -0.5205(5) -0.0522(5) 0.063 Uiso 1 calc R
N3C N -0.6435(10) -0.3553(5) -0.0912(5) 0.058(2) Uani 1 d .
C1C C -0.5058(12) -0.6648(6) 0.0854(6) 0.056(3) Uani 1 d .
H1E H -0.5398(12) -0.7005(6) 0.1289(6) 0.068 Uiso 1 calc R
H1F H -0.5401(12) -0.7002(6) 0.0359(6) 0.068 Uiso 1 calc R
C2C C -0.7211(11) -0.6037(6) 0.0792(6) 0.061(3) Uani 1 d .
H2C1 H -0.7592(11) -0.6265(6) 0.1278(6) 0.074 Uiso 1 calc R
H2C2 H -0.7563(11) -0.6487(6) 0.0359(6) 0.074 Uiso 1 calc R
C3C C -0.7684(10) -0.5201(6) 0.0625(6) 0.056(3) Uani 1 d .
H3C1 H -0.8701(10) -0.5332(6) 0.0540(6) 0.067 Uiso 1 calc R
H3C2 H -0.7400(10) -0.4764(6) 0.1075(6) 0.067 Uiso 1 calc R
C4C C -0.7123(13) -0.3907(6) -0.0234(6) 0.065(3) Uani 1 d .
H4E H -0.8107(13) -0.3890(6) -0.0301(6) 0.078 Uiso 1 calc R
H4F H -0.6713(13) -0.3525(6) 0.0236(6) 0.078 Uiso 1 calc R
C5C C -0.7144(16) -0.3917(8) -0.1695(7) 0.091(4) Uani 1 d U
H5E H -0.7636(16) -0.4534(8) -0.1674(7) 0.109 Uiso 1 calc R
H5F H -0.6469(16) -0.3880(8) -0.2099(7) 0.109 Uiso 1 calc R
C6C C -0.8270(28) -0.3286(19) -0.1892(12) 0.232(12) Uani 1 d U
H6C1 H -0.9029(28) -0.3366(19) -0.1538(12) 0.278 Uiso 1 calc R
H6C2 H -0.7814(28) -0.2660(19) -0.1896(12) 0.278 Uiso 1 calc R
O1C O -0.8661(39) -0.3656(29) -0.2590(20) 0.475(19) Uani 1 d .
H1C1 H -0.8359(710) -0.4107(309) -0.2649(171) 0.712 Uiso 1 calc R
O1 O -0.1287(5) -0.0717(3) 0.0851(3) 0.0347(13) Uani 1 d .
O2 O -0.1920(7) 0.0284(4) 0.1682(4) 0.048(2) Uani 1 d .
O3 O -0.4136(6) -0.0722(3) 0.4113(3) 0.0413(14) Uani 1 d .
O4 O -0.4930(9) -0.2164(4) 0.4261(4) 0.074(2) Uani 1 d .
O5 O -0.4319(7) -0.3859(3) 0.0835(3) 0.049(2) Uani 1 d .
O6 O -0.4759(9) -0.4344(4) 0.2029(4) 0.073(2) Uani 1 d .
C7 C -0.1922(7) -0.0511(5) 0.1440(4) 0.030(2) Uani 1 d .
C8 C -0.4363(9) -0.1524(5) 0.3877(5) 0.039(2) Uani 1 d .
C9 C -0.4376(10) -0.3746(5) 0.1580(5) 0.042(2) Uani 1 d .
C10 C -0.2767(8) -0.1252(5) 0.1874(4) 0.030(2) Uani 1 d .
C15 C -0.3159(8) -0.2120(5) 0.1536(4) 0.030(2) Uani 1 d .
H15 H -0.2904(8) -0.2244(5) 0.1027(4) 0.036 Uiso 1 calc R
C14 C -0.3920(8) -0.2806(5) 0.1939(4) 0.033(2) Uani 1 d .
C13 C -0.4269(9) -0.2622(5) 0.2714(5) 0.037(2) Uani 1 d .
H13 H -0.4744(9) -0.3080(5) 0.3001(5) 0.044 Uiso 1 calc R
C12 C -0.3895(8) -0.1733(5) 0.3062(4) 0.033(2) Uani 1 d .
C11 C -0.3162(8) -0.1066(5) 0.2641(4) 0.031(2) Uani 1 d .
H11 H -0.2925(8) -0.0484(5) 0.2866(4) 0.037 Uiso 1 calc R
OW1 O 0.9729(15) 0.1074(12) 0.3098(8) 0.189(7) Uani 1 d .
OW2 O 0.0796(33) 0.6999(10) 0.2111(8) 0.289(15) Uani 1 d .
OW3 O -0.0436(13) 0.6096(10) 0.1228(10) 0.178(6) Uani 1 d .
OW4 O 0.0775(10) 0.0729(8) 0.4597(8) 0.133(4) Uani 1 d .
OW5 O 0.5530(10) 0.0905(8) 0.1776(5) 0.105(3) Uani 1 d .
OW6 O 0.5991(35) 0.6404(14) 0.4661(11) 0.305(15) Uani 1 d .
OW7 O 0.8795(21) 0.7499(13) 0.4781(16) 0.285(13) Uani 1 d .
OW8 O 0.5727(49) 0.5096(15) 0.3433(10) 0.467(30) Uani 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
N1A Ni1 N1A 180.0 2 .
N1A Ni1 N2A 86.1(3) 2 2
N1A Ni1 N2A 93.9(3) . 2
N1A Ni1 N2A 93.9(3) 2 .
N1A Ni1 N2A 86.1(3) . .
N2A Ni1 N2A 180.0 2 .
N1A Ni1 O1 87.3(2) 2 .
N1A Ni1 O1 92.7(2) . .
N2A Ni1 O1 88.1(2) 2 .
N2A Ni1 O1 91.9(2) . .
N1A Ni1 O1 92.7(2) 2 2
N1A Ni1 O1 87.3(2) . 2
N2A Ni1 O1 91.9(2) 2 2
N2A Ni1 O1 88.1(2) . 2
O1 Ni1 O1 180.0 . 2
C1A N1A C2A 114.7(6) . .
C1A N1A Ni1 113.6(5) . .
C2A N1A Ni1 105.2(5) . .
C1A N1A H1A 107.7(4) . .
C2A N1A H1A 107.7(4) . .
Ni1 N1A H1A 107.7(2) . .
C4A N2A C3A 114.0(6) . .
C4A N2A Ni1 114.3(5) . .
C3A N2A Ni1 105.6(5) . .
C4A N2A H2A 107.5(4) . .
C3A N2A H2A 107.6(4) . .
Ni1 N2A H2A 107.5(2) . .
C1A N3A C5A 113.9(7) 2 .
C1A N3A C4A 116.5(6) 2 .
C5A N3A C4A 114.9(7) . .
N3A C1A N1A 112.9(6) 2 .
N3A C1A H1A 109.0(4) 2 .
N1A C1A H1A 108.9(4) . .
N3A C1A H1B 109.1(4) 2 .
N1A C1A H1B 109.0(4) . .
H1A C1A H1B 107.8 . .
N1A C2A C3A 109.4(6) . .
N1A C2A H2A1 109.7(4) . .
C3A C2A H2A1 109.8(4) . .
N1A C2A H2A2 109.8(4) . .
C3A C2A H2A2 109.9(4) . .
H2A1 C2A H2A2 108.2 . .
N2A C3A C2A 108.3(6) . .
N2A C3A H3A1 110.0(4) . .
C2A C3A H3A1 110.0(4) . .
N2A C3A H3A2 110.1(4) . .
C2A C3A H3A2 110.1(4) . .
H3A1 C3A H3A2 108.4 . .
N3A C4A N2A 113.7(6) . .
N3A C4A H4A 108.8(4) . .
N2A C4A H4A 108.8(4) . .
N3A C4A H4B 108.8(4) . .
N2A C4A H4B 108.8(4) . .
H4A C4A H4B 107.7 . .
N3A C5A C6A 115.7(8) . .
N3A C5A H5A 108.4(4) . .
C6A C5A H5A 108.5(5) . .
N3A C5A H5B 108.3(5) . .
C6A C5A H5B 108.3(5) . .
H5A C5A H5B 107.5 . .
O1A C6A C5A 112.3(8) . .
O1A C6A H6A 109.1(5) . .
C5A C6A H6A 109.0(5) . .
O1A C6A H6B 109.2(5) . .
C5A C6A H6B 109.2(5) . .
H6A C6A H6B 107.9 . .
C6A O1A H11A 109.5(5) . .
N1B Ni2 N1B 180.0 2_456 .
N1B Ni2 N2B 93.7(3) 2_456 2_456
N1B Ni2 N2B 86.3(3) . 2_456
N1B Ni2 N2B 86.3(3) 2_456 .
N1B Ni2 N2B 93.7(3) . .
N2B Ni2 N2B 180.0 2_456 .
N1B Ni2 O3 87.6(2) 2_456 2_456
N1B Ni2 O3 92.4(2) . 2_456
N2B Ni2 O3 90.5(2) 2_456 2_456
N2B Ni2 O3 89.5(2) . 2_456
N1B Ni2 O3 92.4(2) 2_456 .
N1B Ni2 O3 87.6(2) . .
N2B Ni2 O3 89.5(2) 2_456 .
N2B Ni2 O3 90.5(2) . .
O3 Ni2 O3 180.0 2_456 .
C1B N1B C2B 114.0(6) . .
C1B N1B Ni2 106.1(5) . .
C2B N1B Ni2 114.4(5) . .
C1B N1B H1B 107.3(5) . .
C2B N1B H1B 107.3(4) . .
Ni2 N1B H1B 107.3(2) . .
C4B N2B C3B 114.2(7) . .
C4B N2B Ni2 104.9(6) . .
C3B N2B Ni2 114.2(5) . .
C4B N2B H2B 107.7(5) . .
C3B N2B H2B 107.7(5) . .
Ni2 N2B H2B 107.7(2) . .
C3B N3B C2B 116.1(7) . .
C3B N3B C5B 113.4(8) . .
C2B N3B C5B 115.1(8) . .
N1B C1B C4B 107.8(7) . 2_456
N1B C1B H1B1 110.2(5) . .
C4B C1B H1B1 110.2(5) 2_456 .
N1B C1B H1B2 110.1(4) . .
C4B C1B H1B2 110.1(5) 2_456 .
H1B1 C1B H1B2 108.5 . .
N3B C2B N1B 116.0(6) . .
N3B C2B H2C 108.3(4) . .
N1B C2B H2C 108.3(4) . .
N3B C2B H2D 108.3(4) . .
N1B C2B H2D 108.3(4) . .
H2C C2B H2D 107.4 . .
N3B C3B N2B 114.6(7) . .
N3B C3B H3C 108.7(5) . .
N2B C3B H3C 108.7(5) . .
N3B C3B H3D 108.5(5) . .
N2B C3B H3D 108.6(5) . .
H3C C3B H3D 107.6 . .
N2B C4B C1B 108.9(7) . 2_456
N2B C4B H4B1 109.9(5) . .
C1B C4B H4B1 109.9(5) 2_456 .
N2B C4B H4B2 109.9(5) . .
C1B C4B H4B2 109.9(5) 2_456 .
H4B1 C4B H4B2 108.3 . .
N3B C5B C6B 112.6(10) . .
N3B C5B H5C 109.1(6) . .
C6B C5B H5C 109.1(11) . .
N3B C5B H5D 109.0(6) . .
C6B C5B H5D 109.1(11) . .
H5C C5B H5D 107.8 . .
O1B C6B C5B 109.6(15) . .
O1B C6B H6C 110.1(15) . .
C5B C6B H6C 109.7(11) . .
O1B C6B H6D 109.4(16) . .
C5B C6B H6D 109.8(11) . .
H6C C6B H6D 108.2 . .
C6B O1B H11B 110.0(16) . .
N2C Ni3 N2C 180.0 2_445 .
N2C Ni3 N1C 86.5(3) 2_445 2_445
N2C Ni3 N1C 93.5(3) . 2_445
N2C Ni3 N1C 93.5(3) 2_445 .
N2C Ni3 N1C 86.5(3) . .
N1C Ni3 N1C 180.0 2_445 .
N2C Ni3 O5 92.7(3) 2_445 2_445
N2C Ni3 O5 87.3(3) . 2_445
N1C Ni3 O5 93.3(2) 2_445 2_445
N1C Ni3 O5 86.7(2) . 2_445
N2C Ni3 O5 87.3(3) 2_445 .
N2C Ni3 O5 92.7(3) . .
N1C Ni3 O5 86.7(2) 2_445 .
N1C Ni3 O5 93.3(2) . .
O5 Ni3 O5 180.0 2_445 .
C1C N1C C2C 114.5(7) . .
C1C N1C Ni3 114.4(6) . .
C2C N1C Ni3 104.2(6) . .
C1C N1C H1C 107.8(5) . .
C2C N1C H1C 107.8(5) . .
Ni3 N1C H1C 107.8(2) . .
C3C N2C C4C 114.6(8) . .
C3C N2C Ni3 106.3(6) . .
C4C N2C Ni3 113.0(6) . .
C3C N2C H2C 107.5(5) . .
C4C N2C H2C 107.5(5) . .
Ni3 N2C H2C 107.5(2) . .
C1C N3C C4C 117.0(8) 2_445 .
C1C N3C C5C 116.7(10) 2_445 .
C4C N3C C5C 115.7(10) . .
N3C C1C N1C 113.0(8) 2_445 .
N3C C1C H1E 109.0(5) 2_445 .
N1C C1C H1E 109.0(5) . .
N3C C1C H1F 109.0(5) 2_445 .
N1C C1C H1F 108.9(5) . .
H1E C1C H1F 107.8 . .
N1C C2C C3C 110.3(7) . .
N1C C2C H2C1 109.6(5) . .
C3C C2C H2C1 109.5(5) . .
N1C C2C H2C2 109.6(5) . .
C3C C2C H2C2 109.7(6) . .
H2C1 C2C H2C2 108.1 . .
N2C C3C C2C 108.2(8) . .
N2C C3C H3C1 110.0(5) . .
C2C C3C H3C1 110.0(5) . .
N2C C3C H3C2 110.1(5) . .
C2C C3C H3C2 110.2(6) . .
H3C1 C3C H3C2 108.4 . .
N3C C4C N2C 114.5(9) . .
N3C C4C H4E 108.6(6) . .
N2C C4C H4E 108.6(6) . .
N3C C4C H4F 108.7(5) . .
N2C C4C H4F 108.7(5) . .
H4E C4C H4F 107.6 . .
N3C C5C C6C 104.9(11) . .
N3C C5C H5E 110.8(6) . .
C6C C5C H5E 110.5(11) . .
N3C C5C H5F 110.7(7) . .
C6C C5C H5F 111.2(11) . .
H5E C5C H5F 108.8 . .
O1C C6C C5C 94.5(25) . .
O1C C6C H6C1 110.2(24) . .
C5C C6C H6C1 113.0(12) . .
O1C C6C H6C2 115.9(24) . .
C5C C6C H6C2 112.4(10) . .
H6C1 C6C H6C2 110.1 . .
C6C O1C H1C1 124.7(20) . .
C7 O1 Ni1 135.7(5) . .
C8 O3 Ni2 133.7(5) . .
C9 O5 Ni3 133.0(5) . .
O1 C7 O2 124.3(7) . .
O1 C7 C10 118.0(6) . .
O2 C7 C10 117.6(6) . .
O3 C8 O4 125.4(7) . .
O3 C8 C12 116.8(7) . .
O4 C8 C12 117.8(7) . .
O6 C9 O5 125.2(7) . .
O6 C9 C14 118.1(7) . .
O5 C9 C14 116.7(7) . .
C15 C10 C11 119.1(7) . .
C15 C10 C7 121.6(6) . .
C11 C10 C7 119.3(6) . .
C14 C15 C10 121.7(7) . .
C14 C15 H15 119.2(4) . .
C10 C15 H15 119.1(4) . .
C15 C14 C13 119.0(7) . .
C15 C14 C9 122.6(7) . .
C13 C14 C9 118.4(7) . .
C14 C13 C12 119.9(7) . .
C14 C13 H13 120.1(4) . .
C12 C13 H13 120.1(4) . .
C11 C12 C13 119.6(7) . .
C11 C12 C8 120.5(7) . .
C13 C12 C8 119.8(7) . .
C12 C11 C10 120.7(7) . .
C12 C11 H11 119.6(4) . .
C10 C11 H11 119.6(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1A 2.055(6) 2
Ni1 N1A 2.055(6) .
Ni1 N2A 2.060(6) 2
Ni1 N2A 2.060(6) .
Ni1 O1 2.149(5) .
Ni1 O1 2.149(5) 2
N1A C1A 1.483(10) .
N1A C2A 1.488(10) .
N1A H1A 0.91 .
N2A C4A 1.467(10) .
N2A C3A 1.484(10) .
N2A H2A 0.91 .
N3A C1A 1.429(11) 2
N3A C5A 1.459(10) .
N3A C4A 1.463(11) .
C1A N3A 1.429(11) 2
C1A H1A 0.97 .
C1A H1B 0.97 .
C2A C3A 1.503(12) .
C2A H2A1 0.97 .
C2A H2A2 0.97 .
C3A H3A1 0.97 .
C3A H3A2 0.97 .
C4A H4A 0.97 .
C4A H4B 0.97 .
C5A C6A 1.463(12) .
C5A H5A 0.97 .
C5A H5B 0.97 .
C6A O1A 1.425(10) .
C6A H6A 0.97 .
C6A H6B 0.97 .
O1A H11A 0.82 .
Ni2 N1B 2.042(6) 2_456
Ni2 N1B 2.042(6) .
Ni2 N2B 2.047(7) 2_456
Ni2 N2B 2.047(7) .
Ni2 O3 2.141(5) 2_456
Ni2 O3 2.141(5) .
N1B C1B 1.451(11) .
N1B C2B 1.489(10) .
N1B H1B 0.91 .
N2B C4B 1.466(11) .
N2B C3B 1.486(10) .
N2B H2B 0.91 .
N3B C3B 1.426(12) .
N3B C2B 1.433(12) .
N3B C5B 1.474(13) .
C1B C4B 1.540(13) 2_456
C1B H1B1 0.97 .
C1B H1B2 0.97 .
C2B H2C 0.97 .
C2B H2D 0.97 .
C3B H3C 0.97 .
C3B H3D 0.97 .
C4B C1B 1.540(13) 2_456
C4B H4B1 0.97 .
C4B H4B2 0.97 .
C5B C6B 1.51(2) .
C5B H5C 0.97 .
C5B H5D 0.97 .
C6B O1B 1.38(2) .
C6B H6C 0.97 .
C6B H6D 0.97 .
O1B H11B 0.82 .
Ni3 N2C 2.054(8) 2_445
Ni3 N2C 2.054(8) .
Ni3 N1C 2.063(7) 2_445
Ni3 N1C 2.063(7) .
Ni3 O5 2.149(5) 2_445
Ni3 O5 2.149(5) .
N1C C1C 1.472(12) .
N1C C2C 1.500(13) .
N1C H1C 0.91 .
N2C C3C 1.475(12) .
N2C C4C 1.511(12) .
N2C H2C 0.91 .
N3C C1C 1.420(13) 2_445
N3C C4C 1.429(13) .
N3C C5C 1.475(13) .
C1C N3C 1.420(13) 2_445
C1C H1E 0.97 .
C1C H1F 0.97 .
C2C C3C 1.507(14) .
C2C H2C1 0.97 .
C2C H2C2 0.97 .
C3C H3C1 0.97 .
C3C H3C2 0.97 .
C4C H4E 0.97 .
C4C H4F 0.97 .
C5C C6C 1.66(3) .
C5C H5E 0.97 .
C5C H5F 0.97 .
C6C O1C 1.28(3) .
C6C H6C1 0.97 .
C6C H6C2 0.97 .
O1C H1C1 0.95 .
O1 C7 1.264(8) .
O2 C7 1.274(9) .
O3 C8 1.248(9) .
O4 C8 1.252(10) .
O5 C9 1.264(9) .
O6 C9 1.235(10) .
C7 C10 1.505(10) .
C8 C12 1.512(10) .
C9 C14 1.501(10) .
C10 C15 1.388(10) .
C10 C11 1.403(10) .
C15 C14 1.385(10) .
C15 H15 0.93 .
C14 C13 1.398(10) .
C13 C12 1.424(10) .
C13 H13 0.93 .
C12 C11 1.373(10) .
C11 H11 0.93 .
