#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/68/4116853.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_4116853
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            'C32 H67 N10 Ni1.5 O16'
_chemical_formula_weight         936.02
_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                113.4120(10)
_cell_angle_beta                 97.5100(10)
_cell_angle_gamma                94.5240(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9520(6)
_cell_length_b                   16.7476(10)
_cell_length_c                   18.8263(11)
_cell_measurement_temperature    293(2)
_cell_volume                     2825.1(3)
_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  0.0704
_diffrn_reflns_av_sigmaI/netI    0.1393
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11755
_diffrn_reflns_theta_max         23.44
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.565
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_F_000             998
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.058
_refine_ls_goodness_of_fit_obs   1.168
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         7796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.225
_refine_ls_restrained_S_obs      1.168
_refine_ls_R_factor_all          0.1776
_refine_ls_R_factor_obs          0.1010
_refine_ls_shift/esd_max         -1.157
_refine_ls_shift/esd_mean        0.031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1563P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3355
_refine_ls_wR_factor_obs         0.2436
_reflns_number_observed          4502
_reflns_number_total             7848
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja980504l_bis_2.cif
_cod_data_source_block
'[Ni(C12N6H30O2)]3[C6H3(COO)3]2.14H20.2C5H5N,honeycomb'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1563P)^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^)+(0.1563P)^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        'C32 H67 N10 Ni1.50 O16'
_cod_database_code               4116853
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 0.5000 0.5000 0.0000 0.0347(4) Uani 1 d S
Ni2 Ni 1.0000 0.5000 0.5000 0.0386(5) Uani 1 d S
Ni3 Ni 1.0000 0.0000 0.0000 0.0410(5) Uani 1 d S
O1 O 0.6118(6) 0.4396(3) 0.0651(3) 0.0427(15) Uani 1 d .
O3 O 0.9244(6) 0.4371(4) 0.3758(3) 0.047(2) Uani 1 d .
O5 O 0.9240(6) 0.1196(4) 0.0555(3) 0.052(2) Uani 1 d .
N1A N 0.5910(7) 0.6249(4) 0.0783(4) 0.042(2) Uani 1 d .
H1A H 0.6588(7) 0.6189(4) 0.1125(4) 0.051 Uiso 1 calc R
N2A N 0.3507(7) 0.5204(5) 0.0678(4) 0.046(2) Uani 1 d .
H2A H 0.2799(7) 0.5368(5) 0.0434(4) 0.055 Uiso 1 calc R
N1B N 1.0486(8) 0.3856(5) 0.5056(4) 0.049(2) Uani 1 d .
H1B H 1.0340(8) 0.3438(5) 0.4553(4) 0.059 Uiso 1 calc R
N2B N 1.1844(8) 0.5314(5) 0.4728(4) 0.054(2) Uani 1 d .
H2B H 1.1798(8) 0.4991(5) 0.4204(4) 0.064 Uiso 1 calc R
N1C N 0.8417(8) -0.0608(5) 0.0292(4) 0.052(2) Uani 1 d .
H1C H 0.7825(8) -0.0214(5) 0.0460(4) 0.062 Uiso 1 calc R
N2C N 1.1067(8) 0.0206(5) 0.1074(4) 0.047(2) Uani 1 d .
H2C H 1.1629(8) -0.0213(5) 0.0990(4) 0.056 Uiso 1 calc R
C10 C 0.7548(8) 0.3933(5) 0.1451(4) 0.033(2) Uani 1 d .
C11 C 0.8106(8) 0.4107(5) 0.2235(4) 0.036(2) Uani 1 d .
H11 H 0.8140(8) 0.4662(5) 0.2636(4) 0.043 Uiso 1 calc R
C12 C 0.8604(8) 0.3434(5) 0.2399(4) 0.032(2) Uani 1 d .
C13 C 0.8671(8) 0.2641(5) 0.1802(4) 0.030(2) Uani 1 d .
H13 H 0.9050(8) 0.2208(5) 0.1918(4) 0.036 Uiso 1 calc R
C14 C 0.8187(8) 0.2481(5) 0.1037(4) 0.036(2) Uani 1 d .
C15 C 0.7584(8) 0.3107(5) 0.0857(4) 0.032(2) Uani 1 d .
H15 H 0.7201(8) 0.2980(5) 0.0339(4) 0.038 Uiso 1 calc R
C7 C 0.6982(9) 0.4640(6) 0.1266(5) 0.036(2) Uani 1 d .
C8 C 0.9123(10) 0.3597(6) 0.3246(5) 0.044(2) Uani 1 d .
C9 C 0.8361(9) 0.1621(5) 0.0372(5) 0.040(2) Uani 1 d .
O2 O 0.7454(7) 0.5430(4) 0.1710(4) 0.055(2) Uani 1 d .
O4 O 0.9437(8) 0.2958(4) 0.3381(3) 0.066(2) Uani 1 d .
O6 O 1.2309(7) -0.1401(4) 0.0290(3) 0.058(2) Uani 1 d .
N3A N 0.2453(8) 0.3660(6) 0.0066(5) 0.056(2) Uani 1 d .
N3B N 1.2917(9) 0.4194(6) 0.5014(5) 0.063(2) Uani 1 d .
N3C N 1.2900(9) 0.1241(5) 0.1056(5) 0.065(2) Uani 1 d .
C1A C 0.6552(10) 0.6763(6) 0.0395(6) 0.054(3) Uani 1 d .
H1A1 H 0.5836(10) 0.6870(6) 0.0056(6) 0.065 Uiso 1 calc R
H1A2 H 0.6994(10) 0.7329(6) 0.0796(6) 0.065 Uiso 1 calc R
C2A C 0.4845(9) 0.6652(6) 0.1234(5) 0.047(2) Uani 1 d .
H2A1 H 0.5263(9) 0.7155(6) 0.1714(5) 0.056 Uiso 1 calc R
H2A2 H 0.4209(9) 0.6849(6) 0.0924(5) 0.056 Uiso 1 calc R
C3A C 0.4117(10) 0.5978(6) 0.1423(6) 0.057(3) Uani 1 d .
H3A1 H 0.3400(10) 0.6219(6) 0.1713(6) 0.068 Uiso 1 calc R
H3A2 H 0.4750(10) 0.5798(6) 0.1749(6) 0.068 Uiso 1 calc R
C4A C 0.2971(9) 0.4420(6) 0.0772(6) 0.051(2) Uani 1 d .
H4A1 H 0.3696(9) 0.4273(6) 0.1075(6) 0.062 Uiso 1 calc R
H4A2 H 0.2244(9) 0.4566(6) 0.1078(6) 0.062 Uiso 1 calc R
C5A C 0.1249(10) 0.3727(7) -0.0430(7) 0.070(3) Uani 1 d .
H5A1 H 0.1423(10) 0.4256(7) -0.0518(7) 0.083 Uiso 1 calc R
H5A2 H 0.1102(10) 0.3228(7) -0.0937(7) 0.083 Uiso 1 calc R
C6A C 0.0018(11) 0.3752(10) -0.0093(9) 0.099(4) Uani 1 d .
H6A1 H -0.0129(11) 0.3241(10) 0.0024(9) 0.119 Uiso 1 calc R
H6A2 H 0.0140(11) 0.4271(10) 0.0398(9) 0.119 Uiso 1 calc R
C1B C 0.9459(11) 0.3592(7) 0.5465(6) 0.058(3) Uani 1 d .
H1B1 H 0.9693(11) 0.3939(7) 0.6028(6) 0.069 Uiso 1 calc R
H1B2 H 0.9443(11) 0.2976(7) 0.5364(6) 0.069 Uiso 1 calc R
C2B C 1.1937(11) 0.3906(7) 0.5394(6) 0.061(3) Uani 1 d .
H2B1 H 1.2099(11) 0.4306(7) 0.5946(6) 0.074 Uiso 1 calc R
H2B2 H 1.2093(11) 0.3329(7) 0.5363(6) 0.074 Uiso 1 calc R
C3B C 1.3028(11) 0.5115(8) 0.5134(6) 0.070(3) Uani 1 d .
H3B1 H 1.3141(11) 0.5482(8) 0.5693(6) 0.084 Uiso 1 calc R
H3B2 H 1.3839(11) 0.5262(8) 0.4951(6) 0.084 Uiso 1 calc R
C4B C 1.1914(11) 0.6253(7) 0.4852(6) 0.065(3) Uani 1 d .
H4B1 H 1.2605(11) 0.6393(7) 0.4584(6) 0.078 Uiso 1 calc R
H4B2 H 1.2168(11) 0.6630(7) 0.5409(6) 0.078 Uiso 1 calc R
C5B C 1.2993(13) 0.3591(8) 0.4223(7) 0.083(4) Uani 1 d .
H5B1 H 1.2106(13) 0.3492(8) 0.3894(7) 0.100 Uiso 1 calc R
H5B2 H 1.3650(13) 0.3871(8) 0.4024(7) 0.100 Uiso 1 calc R
C6B C 1.3374(23) 0.2753(13) 0.4137(10) 0.152(8) Uani 1 d .
H6B1 H 1.2693(23) 0.2463(13) 0.4314(10) 0.182 Uiso 1 calc R
H6B2 H 1.3338(23) 0.2397(13) 0.3582(10) 0.182 Uiso 1 calc R
C1C C 0.7639(11) -0.1392(6) -0.0363(7) 0.066(3) Uani 1 d .
H1C1 H 0.6880(11) -0.1610(6) -0.0183(7) 0.079 Uiso 1 calc R
H1C2 H 0.8227(11) -0.1845(6) -0.0517(7) 0.079 Uiso 1 calc R
C2C C 0.9019(12) -0.0773(7) 0.0976(6) 0.068(3) Uani 1 d .
H2C1 H 0.9466(12) -0.1295(7) 0.0799(6) 0.082 Uiso 1 calc R
H2C2 H 0.8305(12) -0.0867(7) 0.1250(6) 0.082 Uiso 1 calc R
C3C C 1.0061(11) 0.0026(7) 0.1527(6) 0.063(3) Uani 1 d .
H3C1 H 0.9597(11) 0.0534(7) 0.1750(6) 0.076 Uiso 1 calc R
H3C2 H 1.0528(11) -0.0089(7) 0.1954(6) 0.076 Uiso 1 calc R
C4C C 1.1948(12) 0.1060(6) 0.1471(5) 0.057(3) Uani 1 d .
H4C1 H 1.1366(12) 0.1518(6) 0.1595(5) 0.068 Uiso 1 calc R
H4C2 H 1.2438(12) 0.1094(6) 0.1965(5) 0.068 Uiso 1 calc R
C5C C 1.4020(11) 0.0724(7) 0.0937(7) 0.077(4) Uani 1 d .
H5C1 H 1.3751(11) 0.0195(7) 0.1008(7) 0.093 Uiso 1 calc R
H5C2 H 1.4146(11) 0.0544(7) 0.0396(7) 0.093 Uiso 1 calc R
C6C C 1.5287(13) 0.1136(9) 0.1428(11) 0.137(7) Uani 1 d .
H6C1 H 1.5159(13) 0.1351(9) 0.1971(11) 0.164 Uiso 1 calc R
H6C2 H 1.5599(13) 0.1640(9) 0.1330(11) 0.164 Uiso 1 calc R
O11A O -0.1172(8) 0.3765(7) -0.0611(6) 0.105(3) Uani 1 d .
H11A H -0.0993(61) 0.3638(131) -0.1053(30) 0.157 Uiso 1 calc R
O1B O 1.4531(17) 0.2766(11) 0.4499(9) 0.184(6) Uani 1 d .
H1B H 1.4577(117) 0.3062(180) 0.4971(24) 0.276 Uiso 1 calc R
O1C O 1.6320(8) 0.0582(5) 0.1322(6) 0.096(3) Uani 1 d .
H1C H 1.7001(61) 0.0838(41) 0.1660(59) 0.143 Uiso 1 calc R
N1 N 0.2307(16) 0.3800(14) 0.2292(9) 0.130(5) Uani 1 d .
C1 C 0.2327(20) 0.4708(17) 0.2705(11) 0.094(5) Uani 1 d .
H1 H 0.1506(20) 0.4939(17) 0.2736(11) 0.113 Uiso 1 calc R
C2 C 0.3391(33) 0.5190(12) 0.3019(10) 0.108(7) Uani 1 d .
H2 H 0.3351(33) 0.5790(12) 0.3255(10) 0.130 Uiso 1 calc R
C3 C 0.4493(31) 0.4962(18) 0.3052(11) 0.142(11) Uani 1 d .
H3 H 0.5257(31) 0.5378(18) 0.3337(11) 0.170 Uiso 1 calc R
C4 C 0.4659(18) 0.4075(19) 0.2668(12) 0.120(6) Uani 1 d .
H4 H 0.5524(18) 0.3901(19) 0.2678(12) 0.144 Uiso 1 calc R
C5 C 0.3512(22) 0.3476(10) 0.2281(9) 0.104(5) Uani 1 d .
H5 H 0.3555(22) 0.2878(10) 0.2023(9) 0.124 Uiso 1 calc R
OW1 O 0.7895(11) 0.1340(6) 0.2838(6) 0.122(3) Uani 1 d .
OW2 O 0.5190(11) 0.8826(7) 0.0975(7) 0.137(4) Uani 1 d .
OW3 O 0.0376(11) 0.5870(8) 0.2093(9) 0.161(5) Uani 1 d .
OW4 O 0.2010(14) 0.8002(8) 0.1442(8) 0.163(5) Uani 1 d .
OW5 O 0.7406(22) 0.6876(12) 0.3048(9) 0.256(9) Uani 1 d .
OW6 O 0.5944(19) 0.1385(11) 0.3804(11) 0.226(8) Uani 1 d .
OW7 O 0.5169(24) 0.7052(14) 0.3951(12) 0.270(10) 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'
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'
H H 0.0000 0.0000 '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_665
N2A Ni1 N1A 85.3(3) . .
N2A Ni1 N1A 94.7(3) 2_665 .
N2A Ni1 N1A 94.7(3) . 2_665
N2A Ni1 N1A 85.3(3) 2_665 2_665
N1A Ni1 N1A 180.0 . 2_665
N2A Ni1 O1 92.4(2) . .
N2A Ni1 O1 87.6(3) 2_665 .
N1A Ni1 O1 92.6(2) . .
N1A Ni1 O1 87.4(2) 2_665 .
N2A Ni1 O1 87.6(3) . 2_665
N2A Ni1 O1 92.4(3) 2_665 2_665
N1A Ni1 O1 87.4(2) . 2_665
N1A Ni1 O1 92.6(2) 2_665 2_665
O1 Ni1 O1 180.0 . 2_665
N2B Ni2 N2B 180.0 2_766 .
N2B Ni2 N1B 85.6(3) 2_766 .
N2B Ni2 N1B 94.4(3) . .
N2B Ni2 N1B 94.4(3) 2_766 2_766
N2B Ni2 N1B 85.6(3) . 2_766
N1B Ni2 N1B 180.000(2) . 2_766
N2B Ni2 O3 87.0(3) 2_766 2_766
N2B Ni2 O3 93.0(3) . 2_766
N1B Ni2 O3 86.8(2) . 2_766
N1B Ni2 O3 93.2(2) 2_766 2_766
N2B Ni2 O3 93.0(3) 2_766 .
N2B Ni2 O3 87.0(3) . .
N1B Ni2 O3 93.2(2) . .
N1B Ni2 O3 86.8(2) 2_766 .
O3 Ni2 O3 180.000(1) 2_766 .
N2C Ni3 N2C 180.0 2_755 .
N2C Ni3 N1C 94.1(3) 2_755 .
N2C Ni3 N1C 85.9(3) . .
N2C Ni3 N1C 85.9(3) 2_755 2_755
N2C Ni3 N1C 94.1(3) . 2_755
N1C Ni3 N1C 180.0 . 2_755
N2C Ni3 O5 92.1(2) 2_755 .
N2C Ni3 O5 87.9(2) . .
N1C Ni3 O5 87.8(3) . .
N1C Ni3 O5 92.2(3) 2_755 .
N2C Ni3 O5 87.9(2) 2_755 2_755
N2C Ni3 O5 92.1(2) . 2_755
N1C Ni3 O5 92.2(3) . 2_755
N1C Ni3 O5 87.8(3) 2_755 2_755
O5 Ni3 O5 180.0 . 2_755
C7 O1 Ni1 137.2(5) . .
C8 O3 Ni2 134.3(5) . .
C9 O5 Ni3 137.5(5) . .
C2A N1A C1A 115.3(7) . .
C2A N1A Ni1 105.8(5) . .
C1A N1A Ni1 113.0(5) . .
C2A N1A H1A 107.5(4) . .
C1A N1A H1A 107.5(4) . .
Ni1 N1A H1A 107.5(2) . .
C4A N2A C3A 115.3(7) . .
C4A N2A Ni1 113.6(5) . .
C3A N2A Ni1 105.1(6) . .
C4A N2A H2A 107.5(5) . .
C3A N2A H2A 107.5(5) . .
Ni1 N2A H2A 107.5(2) . .
C2B N1B C1B 115.1(7) . .
C2B N1B Ni2 114.1(6) . .
C1B N1B Ni2 106.4(5) . .
C2B N1B H1B 106.9(5) . .
C1B N1B H1B 106.9(5) . .
Ni2 N1B H1B 106.9(2) . .
C3B N2B C4B 114.5(8) . .
C3B N2B Ni2 115.1(6) . .
C4B N2B Ni2 105.7(6) . .
C3B N2B H2B 107.1(5) . .
C4B N2B H2B 107.0(5) . .
Ni2 N2B H2B 107.0(2) . .
C1C N1C C2C 114.0(8) . .
C1C N1C Ni3 114.3(6) . .
C2C N1C Ni3 106.4(6) . .
C1C N1C H1C 107.3(5) . .
C2C N1C H1C 107.3(5) . .
Ni3 N1C H1C 107.3(2) . .
C4C N2C C3C 115.4(7) . .
C4C N2C Ni3 113.7(6) . .
C3C N2C Ni3 106.9(6) . .
C4C N2C H2C 106.7(5) . .
C3C N2C H2C 106.8(5) . .
Ni3 N2C H2C 106.8(2) . .
C15 C10 C11 119.2(7) . .
C15 C10 C7 121.2(7) . .
C11 C10 C7 119.6(7) . .
C12 C11 C10 118.8(7) . .
C12 C11 H11 120.6(4) . .
C10 C11 H11 120.6(4) . .
C13 C12 C11 120.7(7) . .
C13 C12 C8 120.0(7) . .
C11 C12 C8 119.3(7) . .
C14 C13 C12 120.6(7) . .
C14 C13 H13 119.7(4) . .
C12 C13 H13 119.7(4) . .
C13 C14 C15 120.3(7) . .
C13 C14 C9 120.2(7) . .
C15 C14 C9 119.4(7) . .
C14 C15 C10 120.1(7) . .
C14 C15 H15 120.0(4) . .
C10 C15 H15 119.9(4) . .
O1 C7 O2 124.8(7) . .
O1 C7 C10 116.5(7) . .
O2 C7 C10 118.6(7) . .
O4 C8 O3 124.7(7) . .
O4 C8 C12 117.8(7) . .
O3 C8 C12 117.5(7) . .
O6 C9 O5 124.9(7) 2_755 .
O6 C9 C14 119.6(7) 2_755 .
O5 C9 C14 115.5(7) . .
C4A N3A C1A 116.4(8) . 2_665
C4A N3A C5A 116.1(8) . .
C1A N3A C5A 111.5(8) 2_665 .
C2B N3B C5B 116.3(10) . .
C2B N3B C3B 116.7(8) . .
C5B N3B C3B 114.1(9) . .
C4C N3C C5C 116.7(10) . .
C4C N3C C1C 116.8(8) . 2_755
C5C N3C C1C 113.1(9) . 2_755
N3A C1A N1A 114.3(7) 2_665 .
N3A C1A H1A1 108.7(5) 2_665 .
N1A C1A H1A1 108.7(4) . .
N3A C1A H1A2 108.7(5) 2_665 .
N1A C1A H1A2 108.7(5) . .
H1A1 C1A H1A2 107.6 . .
C3A C2A N1A 107.8(7) . .
C3A C2A H2A1 110.1(5) . .
N1A C2A H2A1 110.2(4) . .
C3A C2A H2A2 110.2(5) . .
N1A C2A H2A2 110.2(4) . .
H2A1 C2A H2A2 108.5 . .
C2A C3A N2A 109.2(8) . .
C2A C3A H3A1 109.9(5) . .
N2A C3A H3A1 109.8(5) . .
C2A C3A H3A2 109.9(5) . .
N2A C3A H3A2 109.8(5) . .
H3A1 C3A H3A2 108.3 . .
N3A C4A N2A 116.2(8) . .
N3A C4A H4A1 108.2(5) . .
N2A C4A H4A1 108.2(5) . .
N3A C4A H4A2 108.2(5) . .
N2A C4A H4A2 108.2(4) . .
H4A1 C4A H4A2 107.4 . .
C6A C5A N3A 113.2(10) . .
C6A C5A H5A1 108.9(7) . .
N3A C5A H5A1 109.0(5) . .
C6A C5A H5A2 109.0(8) . .
N3A C5A H5A2 108.9(6) . .
H5A1 C5A H5A2 107.8 . .
O11A C6A C5A 112.3(11) . .
O11A C6A H6A1 108.8(7) . .
C5A C6A H6A1 109.1(7) . .
O11A C6A H6A2 109.4(7) . .
C5A C6A H6A2 109.2(8) . .
H6A1 C6A H6A2 107.9 . .
N1B C1B C4B 107.3(7) . 2_766
N1B C1B H1B1 110.2(5) . .
C4B C1B H1B1 110.2(6) 2_766 .
N1B C1B H1B2 110.3(5) . .
C4B C1B H1B2 110.3(6) 2_766 .
H1B1 C1B H1B2 108.5 . .
N3B C2B N1B 114.5(7) . .
N3B C2B H2B1 108.6(5) . .
N1B C2B H2B1 108.6(5) . .
N3B C2B H2B2 108.6(5) . .
N1B C2B H2B2 108.6(5) . .
H2B1 C2B H2B2 107.6 . .
N2B C3B N3B 113.2(9) . .
N2B C3B H3B1 109.0(5) . .
N3B C3B H3B1 109.0(5) . .
N2B C3B H3B2 108.9(6) . .
N3B C3B H3B2 108.9(6) . .
H3B1 C3B H3B2 107.7 . .
N2B C4B C1B 109.2(8) . 2_766
N2B C4B H4B1 109.8(5) . .
C1B C4B H4B1 109.8(5) 2_766 .
N2B C4B H4B2 109.8(5) . .
C1B C4B H4B2 109.8(6) 2_766 .
H4B1 C4B H4B2 108.3 . .
C6B C5B N3B 115.8(11) . .
C6B C5B H5B1 108.3(10) . .
N3B C5B H5B1 108.3(6) . .
C6B C5B H5B2 108.4(11) . .
N3B C5B H5B2 108.3(7) . .
H5B1 C5B H5B2 107.4 . .
O1B C6B C5B 116.2(19) . .
O1B C6B H6B1 108.2(15) . .
C5B C6B H6B1 108.3(11) . .
O1B C6B H6B2 108.2(10) . .
C5B C6B H6B2 108.2(8) . .
H6B1 C6B H6B2 107.4 . .
N1C C1C N3C 114.1(8) . 2_755
N1C C1C H1C1 108.7(5) . .
N3C C1C H1C1 108.7(6) 2_755 .
N1C C1C H1C2 108.7(5) . .
N3C C1C H1C2 108.7(5) 2_755 .
H1C1 C1C H1C2 107.6 . .
N1C C2C C3C 108.5(8) . .
N1C C2C H2C1 110.0(5) . .
C3C C2C H2C1 110.0(5) . .
N1C C2C H2C2 110.0(5) . .
C3C C2C H2C2 110.0(6) . .
H2C1 C2C H2C2 108.4 . .
N2C C3C C2C 108.9(8) . .
N2C C3C H3C1 109.9(5) . .
C2C C3C H3C1 109.9(5) . .
N2C C3C H3C2 109.9(5) . .
C2C C3C H3C2 109.9(5) . .
H3C1 C3C H3C2 108.3 . .
N3C C4C N2C 116.3(8) . .
N3C C4C H4C1 108.2(5) . .
N2C C4C H4C1 108.2(5) . .
N3C C4C H4C2 108.2(5) . .
N2C C4C H4C2 108.2(5) . .
H4C1 C4C H4C2 107.4 . .
C6C C5C N3C 116.5(9) . .
C6C C5C H5C1 108.2(10) . .
N3C C5C H5C1 108.2(7) . .
C6C C5C H5C2 108.2(10) . .
N3C C5C H5C2 108.2(6) . .
H5C1 C5C H5C2 107.3 . .
C5C C6C O1C 114.1(11) . .
C5C C6C H6C1 108.7(10) . .
O1C C6C H6C1 108.7(9) . .
C5C C6C H6C2 108.7(10) . .
O1C C6C H6C2 108.8(9) . .
H6C1 C6C H6C2 107.6 . .
C6A O11A H11A 110.2(7) . .
C6B O1B H1B 109.5(10) . .
C6C O1C H1C 109.5(7) . .
C5 N1 C1 118.4(15) . .
C2 C1 N1 120.9(17) . .
C2 C1 H1 119.6(16) . .
N1 C1 H1 119.5(11) . .
C3 C2 C1 125.3(23) . .
C3 C2 H2 117.4(17) . .
C1 C2 H2 117.4(16) . .
C2 C3 C4 121.2(20) . .
C2 C3 H3 119.4(18) . .
C4 C3 H3 119.4(16) . .
C5 C4 C3 117.9(17) . .
C5 C4 H4 121.0(12) . .
C3 C4 H4 121.0(16) . .
N1 C5 C4 116.2(15) . .
N1 C5 H5 121.9(12) . .
C4 C5 H5 121.9(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N2A 2.045(7) .
Ni1 N2A 2.045(7) 2_665
Ni1 N1A 2.066(7) .
Ni1 N1A 2.066(7) 2_665
Ni1 O1 2.137(5) .
Ni1 O1 2.137(5) 2_665
Ni2 N2B 2.052(8) 2_766
Ni2 N2B 2.052(8) .
Ni2 N1B 2.052(7) .
Ni2 N1B 2.052(7) 2_766
Ni2 O3 2.146(5) 2_766
Ni2 O3 2.146(5) .
Ni3 N2C 2.041(7) 2_755
Ni3 N2C 2.041(7) .
Ni3 N1C 2.059(8) .
Ni3 N1C 2.059(8) 2_755
Ni3 O5 2.111(5) .
Ni3 O5 2.111(5) 2_755
O1 C7 1.248(9) .
O3 C8 1.256(10) .
O5 C9 1.267(9) .
N1A C2A 1.481(11) .
N1A C1A 1.490(11) .
N1A H1A 0.91 .
N2A C4A 1.463(11) .
N2A C3A 1.491(12) .
N2A H2A 0.91 .
N1B C2B 1.482(12) .
N1B C1B 1.496(12) .
N1B H1B 0.91 .
N2B C3B 1.453(12) .
N2B C4B 1.490(12) .
N2B H2B 0.91 .
N1C C1C 1.465(12) .
N1C C2C 1.482(12) .
N1C H1C 0.91 .
N2C C4C 1.467(12) .
N2C C3C 1.482(13) .
N2C H2C 0.91 .
C10 C15 1.398(10) .
C10 C11 1.411(10) .
C10 C7 1.490(10) .
C11 C12 1.391(10) .
C11 H11 0.93 .
C12 C13 1.371(10) .
C12 C8 1.518(11) .
C13 C14 1.367(10) .
C13 H13 0.93 .
C14 C15 1.380(10) .
C14 C9 1.528(11) .
C15 H15 0.93 .
C7 O2 1.262(10) .
C8 O4 1.247(9) .
C9 O6 1.230(9) 2_755
O6 C9 1.230(9) 2_755
N3A C4A 1.424(12) .
N3A C1A 1.443(12) 2_665
N3A C5A 1.460(12) .
N3B C2B 1.442(14) .
N3B C5B 1.446(13) .
N3B C3B 1.460(14) .
N3C C4C 1.391(13) .
N3C C5C 1.451(12) .
N3C C1C 1.468(14) 2_755
C1A N3A 1.443(12) 2_665
C1A H1A1 0.97 .
C1A H1A2 0.97 .
C2A C3A 1.478(13) .
C2A H2A1 0.97 .
C2A H2A2 0.97 .
C3A H3A1 0.97 .
C3A H3A2 0.97 .
C4A H4A1 0.97 .
C4A H4A2 0.97 .
C5A C6A 1.448(15) .
C5A H5A1 0.97 .
C5A H5A2 0.97 .
C6A O11A 1.440(14) .
C6A H6A1 0.97 .
C6A H6A2 0.97 .
C1B C4B 1.503(14) 2_766
C1B H1B1 0.97 .
C1B H1B2 0.97 .
C2B H2B1 0.97 .
C2B H2B2 0.97 .
C3B H3B1 0.97 .
C3B H3B2 0.97 .
C4B C1B 1.503(14) 2_766
C4B H4B1 0.97 .
C4B H4B2 0.97 .
C5B C6B 1.44(2) .
C5B H5B1 0.97 .
C5B H5B2 0.97 .
C6B O1B 1.25(2) .
C6B H6B1 0.97 .
C6B H6B2 0.97 .
C1C N3C 1.468(14) 2_755
C1C H1C1 0.97 .
C1C H1C2 0.97 .
C2C C3C 1.530(14) .
C2C H2C1 0.97 .
C2C H2C2 0.97 .
C3C H3C1 0.97 .
C3C H3C2 0.97 .
C4C H4C1 0.97 .
C4C H4C2 0.97 .
C5C C6C 1.40(2) .
C5C H5C1 0.97 .
C5C H5C2 0.97 .
C6C O1C 1.420(13) .
C6C H6C1 0.97 .
C6C H6C2 0.97 .
O11A H11A 0.83 .
O1B H1B 0.8200(14) .
O1C H1C 0.82 .
N1 C5 1.35(2) .
N1 C1 1.40(2) .
C1 C2 1.20(2) .
C1 H1 0.93 .
C2 C3 1.19(3) .
C2 H2 0.93 .
C3 C4 1.40(3) .
C3 H3 0.93 .
C4 C5 1.36(2) .
C4 H4 0.93 .
C5 H5 0.93 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 O1 O3 O3 -172.6(5) 2_755 2_755 1_645
C12 C15 Ni2 O1B 41.3(8) . . .
C12 C15 Ni3 O1C -55.3(3) . . .
