#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/68/4116852.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_4116852
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 H66 N9 Ni1.5 O18'
_chemical_formula_weight         892.95
_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    0.644
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_F_000             954
_refine_diff_density_max         1.660
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.0000(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.909
_refine_ls_goodness_of_fit_obs   1.120
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         8490
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.223
_refine_ls_restrained_S_obs      1.123
_refine_ls_R_factor_all          0.1514
_refine_ls_R_factor_obs          0.0782
_refine_ls_shift/esd_max         1.137
_refine_ls_shift/esd_mean        0.045
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1309P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2782
_refine_ls_wR_factor_obs         0.1887
_reflns_number_observed          4609
_reflns_number_total             8690
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja980504l_bis_1.cif
_cod_data_source_block           '[Ni(C12N6H30O2)]3[C6H3(COO)3]2.18H20,brick'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1309P)^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^)+(0.1309P)^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 H66 N9 Ni1.50 O18'
_cod_database_code               4116852
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(3) Uani 1 d S
N1A N -0.0089(5) 0.1215(3) 0.0528(3) 0.0312(11) Uani 1 d .
H1A H -0.0730(5) 0.1115(3) 0.0902(3) 0.037 Uiso 1 calc R
N2A N 0.1794(5) 0.0114(3) 0.0731(3) 0.0347(12) Uani 1 d .
H2A H 0.2542(5) 0.0307(3) 0.0438(3) 0.042 Uiso 1 calc R
N3A N 0.1881(5) -0.1444(3) 0.0442(3) 0.0404(12) Uani 1 d .
C1A C -0.0538(7) 0.1814(4) -0.0034(4) 0.0400(15) Uani 1 d .
H1A H -0.0570(7) 0.2367(4) 0.0257(4) 0.048 Uiso 1 calc R
H1B H 0.0157(7) 0.1952(4) -0.0424(4) 0.048 Uiso 1 calc R
C2A C 0.1302(6) 0.1576(4) 0.0948(4) 0.041(2) Uani 1 d .
H2A1 H 0.1247(6) 0.2043(4) 0.1345(4) 0.049 Uiso 1 calc R
H2A2 H 0.1973(6) 0.1828(4) 0.0573(4) 0.049 Uiso 1 calc R
C3A C 0.1778(6) 0.0832(4) 0.1346(3) 0.0374(14) Uani 1 d .
H3A1 H 0.2711(6) 0.1053(4) 0.1608(3) 0.045 Uiso 1 calc R
H3A2 H 0.1140(6) 0.0604(4) 0.1746(3) 0.045 Uiso 1 calc R
C4A C 0.1949(7) -0.0723(4) 0.1057(4) 0.0386(14) Uani 1 d .
H4A H 0.2845(7) -0.0617(4) 0.1367(4) 0.046 Uiso 1 calc R
H4B H 0.1212(7) -0.0910(4) 0.1414(4) 0.046 Uiso 1 calc R
C5A C 0.3031(6) -0.1291(4) -0.0084(4) 0.0416(15) Uani 1 d .
H5A H 0.3076(6) -0.0725(4) -0.0314(4) 0.050 Uiso 1 calc R
H5B H 0.2816(6) -0.1751(4) -0.0518(4) 0.050 Uiso 1 calc R
C6A C 0.4442(7) -0.1282(5) 0.0301(4) 0.050(2) Uani 1 d .
H6A H 0.4697(7) -0.0799(5) 0.0713(4) 0.060 Uiso 1 calc R
H6B H 0.4400(7) -0.1836(5) 0.0553(4) 0.060 Uiso 1 calc R
O11A O 0.5487(5) -0.1177(3) -0.0259(3) 0.0568(13) Uani 1 d .
H11A H 0.5856(67) -0.0647(6) -0.0274(40) 0.085 Uiso 1 calc R
Ni2 Ni -0.5000 0.0000 0.5000 0.0319(3) Uani 1 d S
N1B N -0.3821(5) 0.1145(3) 0.4610(3) 0.0399(13) Uani 1 d .
H1B H -0.4095(5) 0.1609(3) 0.4857(3) 0.048 Uiso 1 calc R
N2B N -0.6702(5) -0.0014(3) 0.4227(3) 0.0385(12) Uani 1 d .
H2B H -0.7180(5) 0.0371(3) 0.4442(3) 0.046 Uiso 1 calc R
N3B N -0.5424(6) 0.1136(4) 0.3414(3) 0.0472(14) Uani 1 d .
C1B C -0.2365(7) 0.1190(5) 0.4913(4) 0.050(2) Uani 1 d .
H1B1 H -0.1796(7) 0.1790(5) 0.4902(4) 0.060 Uiso 1 calc R
H1B2 H -0.1956(7) 0.0792(5) 0.4587(4) 0.060 Uiso 1 calc R
C2B C -0.4005(7) 0.1225(4) 0.3732(4) 0.045(2) Uani 1 d .
H2C H -0.3453(7) 0.1800(4) 0.3609(4) 0.054 Uiso 1 calc R
H2D H -0.3623(7) 0.0773(4) 0.3459(4) 0.054 Uiso 1 calc R
C3B C -0.6342(8) 0.0264(5) 0.3424(4) 0.047(2) Uani 1 d .
H3C H -0.5897(8) -0.0168(5) 0.3170(4) 0.057 Uiso 1 calc R
H3D H -0.7206(8) 0.0252(5) 0.3107(4) 0.057 Uiso 1 calc R
C4B C -0.7583(7) -0.0913(5) 0.4240(4) 0.051(2) Uani 1 d .
H4B1 H -0.7202(7) -0.1326(5) 0.3914(4) 0.062 Uiso 1 calc R
H4B2 H -0.8526(7) -0.0929(5) 0.4020(4) 0.062 Uiso 1 calc R
C5B C -0.6066(10) 0.1859(5) 0.3665(5) 0.068(2) Uani 1 d .
H5C H -0.5909(10) 0.1969(5) 0.4239(5) 0.081 Uiso 1 calc R
H5D H -0.7074(10) 0.1671(5) 0.3539(5) 0.081 Uiso 1 calc R
C6B C -0.5531(18) 0.2690(8) 0.3296(10) 0.160(7) Uani 1 d .
H6C H -0.4536(18) 0.2904(8) 0.3449(10) 0.192 Uiso 1 calc R
H6D H -0.5642(18) 0.2580(8) 0.2721(10) 0.192 Uiso 1 calc R
O1B O -0.6242(15) 0.3340(7) 0.3526(12) 0.212(6) Uani 1 d .
H11B H -0.7092(14) 0.3131(70) 0.3467(198) 0.318 Uiso 1 calc R
Ni3 Ni -0.5000 -0.5000 0.0000 0.0386(3) Uani 1 d S
N1C N -0.5644(7) -0.5845(3) 0.0879(3) 0.0491(15) Uani 1 d .
H1C H -0.5359(7) -0.5538(3) 0.1359(3) 0.059 Uiso 1 calc R
N2C N -0.7029(6) -0.4845(3) -0.0090(3) 0.0514(15) Uani 1 d .
H2C H -0.7484(6) -0.5204(3) -0.0516(3) 0.062 Uiso 1 calc R
N3C N -0.6446(8) -0.3559(4) -0.0908(4) 0.061(2) Uani 1 d .
C1C C -0.5048(9) -0.6646(4) 0.0854(4) 0.058(2) Uani 1 d .
H1E H -0.5381(9) -0.7002(4) 0.1290(4) 0.069 Uiso 1 calc R
H1F H -0.5392(9) -0.7002(4) 0.0360(4) 0.069 Uiso 1 calc R
C2C C -0.7208(8) -0.6034(5) 0.0786(5) 0.061(2) Uani 1 d .
H2C1 H -0.7596(8) -0.6267(5) 0.1268(5) 0.073 Uiso 1 calc R
H2C2 H -0.7553(8) -0.6479(5) 0.0348(5) 0.073 Uiso 1 calc R
C3C C -0.7681(8) -0.5194(5) 0.0623(5) 0.060(2) Uani 1 d .
H3C1 H -0.8697(8) -0.5323(5) 0.0537(5) 0.072 Uiso 1 calc R
H3C2 H -0.7395(8) -0.4759(5) 0.1073(5) 0.072 Uiso 1 calc R
C4C C -0.7135(9) -0.3911(5) -0.0234(5) 0.064(2) Uani 1 d .
H4E H -0.8121(9) -0.3901(5) -0.0305(5) 0.077 Uiso 1 calc R
H4F H -0.6734(9) -0.3526(5) 0.0236(5) 0.077 Uiso 1 calc R
C5C C -0.7154(12) -0.3907(6) -0.1700(6) 0.093(3) Uani 1 d DU
H5E H -0.7654(12) -0.4523(6) -0.1682(6) 0.112 Uiso 1 calc R
H5F H -0.6465(12) -0.3877(6) -0.2096(6) 0.112 Uiso 1 calc R
C6C C -0.8216(21) -0.3319(13) -0.1925(10) 0.224(10) Uani 1 d DU
H6C1 H -0.8976(21) -0.3396(13) -0.1571(10) 0.268 Uiso 1 calc R
H6C2 H -0.7744(21) -0.2693(13) -0.1905(10) 0.268 Uiso 1 calc R
O1C O -0.8695(47) -0.3637(23) -0.2680(15) 0.409(17) Uani 1 d D
H1C1 H -0.8397(737) -0.4078(336) -0.2797(180) 0.614 Uiso 1 calc R
O1 O -0.1287(4) -0.0715(2) 0.0852(2) 0.0334(9) Uani 1 d .
O2 O -0.1906(5) 0.0283(3) 0.1684(3) 0.0476(11) Uani 1 d .
O3 O -0.4140(5) -0.0723(3) 0.4111(2) 0.0410(10) Uani 1 d .
O4 O -0.4945(7) -0.2161(3) 0.4253(3) 0.074(2) Uani 1 d .
O5 O -0.4324(5) -0.3859(3) 0.0837(2) 0.0479(12) Uani 1 d .
O6 O -0.4769(7) -0.4348(3) 0.2026(3) 0.074(2) Uani 1 d .
C7 C -0.1918(6) -0.0507(4) 0.1436(3) 0.0284(12) Uani 1 d .
C8 C -0.4368(7) -0.1534(4) 0.3875(3) 0.0389(15) Uani 1 d .
C9 C -0.4379(7) -0.3751(4) 0.1579(3) 0.043(2) Uani 1 d .
C10 C -0.2770(6) -0.1249(3) 0.1870(3) 0.0286(12) Uani 1 d .
C11 C -0.3156(6) -0.1068(4) 0.2637(3) 0.0316(13) Uani 1 d .
H11 H -0.2911(6) -0.0488(4) 0.2867(3) 0.038 Uiso 1 calc R
C12 C -0.3902(6) -0.1746(4) 0.3061(3) 0.0334(13) Uani 1 d .
C13 C -0.4258(6) -0.2616(4) 0.2715(3) 0.0365(14) Uani 1 d .
H13 H -0.4731(6) -0.3075(4) 0.3002(3) 0.044 Uiso 1 calc R
C14 C -0.3910(6) -0.2801(4) 0.1943(3) 0.0347(13) Uani 1 d .
C15 C -0.3161(6) -0.2122(4) 0.1535(3) 0.0293(12) Uani 1 d .
H15 H -0.2911(6) -0.2250(4) 0.1024(3) 0.035 Uiso 1 calc R
OW1 O 0.9736(11) 0.1083(8) 0.3080(5) 0.167(4) Uani 1 d .
OW2 O 0.0765(25) 0.6998(8) 0.2105(6) 0.288(11) Uani 1 d .
OW3 O -0.0477(10) 0.6080(8) 0.1201(8) 0.192(5) Uani 1 d .
OW4 O 0.0784(8) 0.0730(6) 0.4594(6) 0.130(3) Uani 1 d .
OW5 O 0.5536(8) 0.0898(6) 0.1777(3) 0.111(3) Uani 1 d .
OW6 O 0.5995(21) 0.6423(10) 0.4677(8) 0.254(8) Uani 1 d .
OW7 O 0.8842(15) 0.7578(10) 0.4717(12) 0.275(9) Uani 1 d .
OW8 O 0.5744(34) 0.5090(11) 0.3444(7) 0.373(17) Uani 1 d .
OW9 O 0.0804(20) 0.2797(10) 0.2931(12) 0.277(9) 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
N2A Ni1 N2A 180.0 2 .
N2A Ni1 N1A 94.1(2) 2 .
N2A Ni1 N1A 85.9(2) . .
N2A Ni1 N1A 85.9(2) 2 2
N2A Ni1 N1A 94.1(2) . 2
N1A Ni1 N1A 180.0 . 2
N2A Ni1 O1 88.2(2) 2 .
N2A Ni1 O1 91.8(2) . .
N1A Ni1 O1 92.6(2) . .
N1A Ni1 O1 87.4(2) 2 .
N2A Ni1 O1 91.8(2) 2 2
N2A Ni1 O1 88.2(2) . 2
N1A Ni1 O1 87.4(2) . 2
N1A Ni1 O1 92.6(2) 2 2
O1 Ni1 O1 180.0 . 2
C2A N1A C1A 114.5(5) . .
C2A N1A Ni1 105.7(3) . .
C1A N1A Ni1 113.6(3) . .
C2A N1A H1A 107.6(3) . .
C1A N1A H1A 107.6(3) . .
Ni1 N1A H1A 107.59(12) . .
C4A N2A C3A 113.9(4) . .
C4A N2A Ni1 114.4(4) . .
C3A N2A Ni1 105.5(3) . .
C4A N2A H2A 107.6(3) . .
C3A N2A H2A 107.6(3) . .
Ni1 N2A H2A 107.57(13) . .
C1A N3A C5A 113.5(5) 2 .
C1A N3A C4A 116.6(5) 2 .
C5A N3A C4A 114.7(5) . .
N3A C1A N1A 113.4(5) 2 .
N3A C1A H1A 108.9(3) 2 .
N1A C1A H1A 108.9(3) . .
N3A C1A H1B 108.9(3) 2 .
N1A C1A H1B 108.9(3) . .
H1A C1A H1B 107.7 . .
N1A C2A C3A 108.9(5) . .
N1A C2A H2A1 109.9(3) . .
C3A C2A H2A1 109.9(3) . .
N1A C2A H2A2 109.9(3) . .
C3A C2A H2A2 109.9(3) . .
H2A1 C2A H2A2 108.3 . .
N2A C3A C2A 108.6(5) . .
N2A C3A H3A1 110.0(3) . .
C2A C3A H3A1 110.0(3) . .
N2A C3A H3A2 110.0(3) . .
C2A C3A H3A2 110.0(3) . .
H3A1 C3A H3A2 108.3 . .
N3A C4A N2A 113.4(5) . .
N3A C4A H4A 108.9(3) . .
N2A C4A H4A 108.9(3) . .
N3A C4A H4B 108.9(3) . .
N2A C4A H4B 108.9(3) . .
H4A C4A H4B 107.7 . .
N3A C5A C6A 115.3(5) . .
N3A C5A H5A 108.5(3) . .
C6A C5A H5A 108.5(4) . .
N3A C5A H5B 108.4(3) . .
C6A C5A H5B 108.5(4) . .
H5A C5A H5B 107.5 . .
O11A C6A C5A 111.7(6) . .
O11A C6A H6A 109.3(3) . .
C5A C6A H6A 109.3(4) . .
O11A C6A H6B 109.3(4) . .
C5A C6A H6B 109.3(4) . .
H6A C6A H6B 107.9 . .
C6A O11A H11A 109.5(4) . .
N1B Ni2 N1B 180.0 2_456 .
N1B Ni2 N2B 93.7(2) 2_456 2_456
N1B Ni2 N2B 86.3(2) . 2_456
N1B Ni2 N2B 86.3(2) 2_456 .
N1B Ni2 N2B 93.7(2) . .
N2B Ni2 N2B 180.0 2_456 .
N1B Ni2 O3 92.2(2) 2_456 .
N1B Ni2 O3 87.8(2) . .
N2B Ni2 O3 89.8(2) 2_456 .
N2B Ni2 O3 90.2(2) . .
N1B Ni2 O3 87.8(2) 2_456 2_456
N1B Ni2 O3 92.2(2) . 2_456
N2B Ni2 O3 90.2(2) 2_456 2_456
N2B Ni2 O3 89.8(2) . 2_456
O3 Ni2 O3 180.0 . 2_456
C1B N1B C2B 114.6(5) . .
C1B N1B Ni2 105.6(4) . .
C2B N1B Ni2 114.4(4) . .
C1B N1B H1B 107.3(3) . .
C2B N1B H1B 107.3(3) . .
Ni2 N1B H1B 107.30(14) . .
C4B N2B C3B 114.8(5) . .
C4B N2B Ni2 104.3(4) . .
C3B N2B Ni2 114.5(4) . .
C4B N2B H2B 107.6(3) . .
C3B N2B H2B 107.6(3) . .
Ni2 N2B H2B 107.63(14) . .
C2B N3B C3B 115.9(5) . .
C2B N3B C5B 114.9(6) . .
C3B N3B C5B 113.8(6) . .
N1B C1B C4B 107.2(5) . 2_456
N1B C1B H1B1 110.3(3) . .
C4B C1B H1B1 110.3(4) 2_456 .
N1B C1B H1B2 110.3(3) . .
C4B C1B H1B2 110.2(4) 2_456 .
H1B1 C1B H1B2 108.5 . .
N3B C2B N1B 115.6(5) . .
N3B C2B H2C 108.4(3) . .
N1B C2B H2C 108.4(3) . .
N3B C2B H2D 108.4(3) . .
N1B C2B H2D 108.4(3) . .
H2C C2B H2D 107.4 . .
N3B C3B N2B 114.7(5) . .
N3B C3B H3C 108.6(4) . .
N2B C3B H3C 108.6(3) . .
N3B C3B H3D 108.6(4) . .
N2B C3B H3D 108.6(3) . .
H3C C3B H3D 107.6 . .
N2B C4B C1B 109.9(5) . 2_456
N2B C4B H4B1 109.7(3) . .
C1B C4B H4B1 109.7(4) 2_456 .
N2B C4B H4B2 109.7(4) . .
C1B C4B H4B2 109.7(4) 2_456 .
H4B1 C4B H4B2 108.2 . .
N3B C5B C6B 114.1(8) . .
N3B C5B H5C 108.7(4) . .
C6B C5B H5C 108.7(8) . .
N3B C5B H5D 108.7(4) . .
C6B C5B H5D 108.7(8) . .
H5C C5B H5D 107.6 . .
O1B C6B C5B 111.4(11) . .
O1B C6B H6C 109.3(10) . .
C5B C6B H6C 109.4(8) . .
O1B C6B H6D 109.4(11) . .
C5B C6B H6D 109.3(8) . .
H6C C6B H6D 108.0 . .
C6B O1B H11B 109.5(10) . .
N2C Ni3 N2C 180.0 2_445 .
N2C Ni3 N1C 93.9(2) 2_445 .
N2C Ni3 N1C 86.1(2) . .
N2C Ni3 N1C 86.1(2) 2_445 2_445
N2C Ni3 N1C 93.9(2) . 2_445
N1C Ni3 N1C 180.0 . 2_445
N2C Ni3 O5 87.7(2) 2_445 .
N2C Ni3 O5 92.3(2) . .
N1C Ni3 O5 93.0(2) . .
N1C Ni3 O5 87.0(2) 2_445 .
N2C Ni3 O5 92.3(2) 2_445 2_445
N2C Ni3 O5 87.7(2) . 2_445
N1C Ni3 O5 87.0(2) . 2_445
N1C Ni3 O5 93.0(2) 2_445 2_445
O5 Ni3 O5 180.0 . 2_445
C1C N1C C2C 114.9(5) . .
C1C N1C Ni3 113.8(4) . .
C2C N1C Ni3 104.1(4) . .
C1C N1C H1C 107.9(4) . .
C2C N1C H1C 107.9(3) . .
Ni3 N1C H1C 107.90(14) . .
C3C N2C C4C 114.5(6) . .
C3C N2C Ni3 106.5(5) . .
C4C N2C Ni3 113.6(5) . .
C3C N2C H2C 107.3(4) . .
C4C N2C H2C 107.3(4) . .
Ni3 N2C H2C 107.26(15) . .
C1C N3C C4C 117.4(6) 2_445 .
C1C N3C C5C 116.4(7) 2_445 .
C4C N3C C5C 116.3(7) . .
N3C C1C N1C 113.3(6) 2_445 .
N3C C1C H1E 108.9(4) 2_445 .
N1C C1C H1E 108.9(3) . .
N3C C1C H1F 108.9(4) 2_445 .
N1C C1C H1F 108.9(4) . .
H1E C1C H1F 107.7 . .
N1C C2C C3C 110.2(5) . .
N1C C2C H2C1 109.6(4) . .
C3C C2C H2C1 109.6(4) . .
N1C C2C H2C2 109.6(3) . .
C3C C2C H2C2 109.6(4) . .
H2C1 C2C H2C2 108.1 . .
N2C C3C C2C 107.8(6) . .
N2C C3C H3C1 110.2(4) . .
C2C C3C H3C1 110.1(4) . .
N2C C3C H3C2 110.1(4) . .
C2C C3C H3C2 110.1(4) . .
H3C1 C3C H3C2 108.4 . .
N3C C4C N2C 114.4(6) . .
N3C C4C H4E 108.7(5) . .
N2C C4C H4E 108.7(4) . .
N3C C4C H4F 108.7(4) . .
N2C C4C H4F 108.6(4) . .
H4E C4C H4F 107.6 . .
N3C C5C C6C 107.8(8) . .
N3C C5C H5E 110.1(5) . .
C6C C5C H5E 109.9(9) . .
N3C C5C H5F 110.2(6) . .
C6C C5C H5F 110.3(9) . .
H5E C5C H5F 108.5 . .
O1C C6C C5C 102.7(16) . .
O1C C6C H6C1 111.7(23) . .
C5C C6C H6C1 111.3(10) . .
O1C C6C H6C2 111.0(21) . .
C5C C6C H6C2 110.9(9) . .
H6C1 C6C H6C2 109.1 . .
C6C O1C H1C1 110.0(13) . .
C7 O1 Ni1 135.5(4) . .
C8 O3 Ni2 133.7(4) . .
C9 O5 Ni3 132.9(4) . .
O1 C7 O2 124.8(5) . .
O1 C7 C10 117.9(5) . .
O2 C7 C10 117.3(5) . .
O4 C8 O3 125.2(5) . .
O4 C8 C12 118.0(5) . .
O3 C8 C12 116.7(5) . .
O6 C9 O5 125.4(5) . .
O6 C9 C14 118.1(5) . .
O5 C9 C14 116.5(5) . .
C15 C10 C11 118.5(5) . .
C15 C10 C7 121.8(5) . .
C11 C10 C7 119.6(5) . .
C12 C11 C10 120.8(5) . .
C12 C11 H11 119.6(3) . .
C10 C11 H11 119.6(3) . .
C11 C12 C13 119.3(5) . .
C11 C12 C8 120.2(5) . .
C13 C12 C8 120.4(5) . .
C14 C13 C12 120.4(5) . .
C14 C13 H13 119.8(3) . .
C12 C13 H13 119.8(3) . .
C15 C14 C13 119.4(5) . .
C15 C14 C9 122.1(5) . .
C13 C14 C9 118.5(5) . .
C14 C15 C10 121.5(5) . .
C14 C15 H15 119.3(3) . .
C10 C15 H15 119.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N2A 2.054(5) 2
Ni1 N2A 2.054(5) .
Ni1 N1A 2.057(4) .
Ni1 N1A 2.057(4) 2
Ni1 O1 2.148(3) .
Ni1 O1 2.148(3) 2
N1A C2A 1.471(7) .
N1A C1A 1.479(7) .
N1A H1A 0.91 .
N2A C4A 1.471(7) .
N2A C3A 1.480(7) .
N2A H2A 0.91 .
N3A C1A 1.427(8) 2
N3A C5A 1.457(8) .
N3A C4A 1.466(8) .
C1A N3A 1.427(8) 2
C1A H1A 0.97 .
C1A H1B 0.97 .
C2A C3A 1.513(9) .
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 1.489(9) .
C5A H5A 0.97 .
C5A H5B 0.97 .
C6A O11A 1.419(8) .
C6A H6A 0.97 .
C6A H6B 0.97 .
O11A H11A 0.82 .
Ni2 N1B 2.046(5) 2_456
Ni2 N1B 2.046(5) .
Ni2 N2B 2.051(5) 2_456
Ni2 N2B 2.051(5) .
Ni2 O3 2.142(4) .
Ni2 O3 2.142(4) 2_456
N1B C1B 1.472(8) .
N1B C2B 1.496(8) .
N1B H1B 0.91 .
N2B C4B 1.462(8) .
N2B C3B 1.480(8) .
N2B H2B 0.91 .
N3B C2B 1.434(9) .
N3B C3B 1.442(9) .
N3B C5B 1.457(9) .
C1B C4B 1.512(10) 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 1.512(10) 2_456
C4B H4B1 0.97 .
C4B H4B2 0.97 .
C5B C6B 1.461(14) .
C5B H5C 0.97 .
C5B H5D 0.97 .
C6B O1B 1.398(14) .
C6B H6C 0.97 .
C6B H6D 0.97 .
O1B H11B 0.82 .
Ni3 N2C 2.053(6) 2_445
Ni3 N2C 2.053(6) .
Ni3 N1C 2.061(5) .
Ni3 N1C 2.061(5) 2_445
Ni3 O5 2.150(4) .
Ni3 O5 2.150(4) 2_445
N1C C1C 1.486(9) .
N1C C2C 1.490(10) .
N1C H1C 0.91 .
N2C C3C 1.463(9) .
N2C C4C 1.505(9) .
N2C H2C 0.91 .
N3C C1C 1.420(10) 2_445
N3C C4C 1.425(10) .
N3C C5C 1.482(10) .
C1C N3C 1.420(10) 2_445
C1C H1E 0.97 .
C1C H1F 0.97 .
C2C C3C 1.510(11) .
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 1.575(12) .
C5C H5E 0.97 .
C5C H5F 0.97 .
C6C O1C 1.356(14) .
C6C H6C1 0.97 .
C6C H6C2 0.97 .
O1C H1C1 0.82 .
O1 C7 1.257(6) .
O2 C7 1.266(6) .
O3 C8 1.261(7) .
O4 C8 1.234(7) .
O5 C9 1.258(7) .
O6 C9 1.232(7) .
C7 C10 1.507(7) .
C8 C12 1.512(8) .
C9 C14 1.518(8) .
C10 C15 1.395(7) .
C10 C11 1.399(7) .
C11 C12 1.391(8) .
C11 H11 0.93 .
C12 C13 1.396(8) .
C13 C14 1.394(8) .
C13 H13 0.93 .
C14 C15 1.378(8) .
C15 H15 0.93 .
