#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/15/7011543.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_7011543
loop_
_publ_author_name
'Fenton, Ronald R.'
'Gauci, Robert'
'Junk, Peter C.'
'Lindoy, Leonard F.'
'Luckay, Robert C.'
'Meehan, George V.'
'Price, Jason R.'
'Turner, Peter'
'Wei, Gang'
_publ_section_title
;
 Macrocyclic ligand design. Structure--function relationships involving
 the interaction of pyridinyl-containing, mixed oxygen--nitrogen donor
 macrocycles with cobalt(ii), nickel(ii), copper(ii), zinc(ii),
 cadmium(ii), silver(i) and lead(ii)
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2185
_journal_paper_doi               10.1039/b201195f
_journal_year                    2002
_chemical_formula_sum            'C27.8 H41.2 N6 Ni O11'
_chemical_formula_weight         694.18
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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-97
_cell_angle_alpha                111.944(2)
_cell_angle_beta                 87.059(2)
_cell_angle_gamma                101.493(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7459(16)
_cell_length_b                   13.4578(18)
_cell_length_c                   11.0282(15)
_cell_measurement_reflns_used    942
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.020
_cell_measurement_theta_min      3.130
_cell_volume                     1584.0(4)
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_collection       'SMART (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker 1995)'
_computing_molecular_graphics    'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16203
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0.0
_diffrn_standards_number         226
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.384
_exptl_crystal_size_mid          0.281
_exptl_crystal_size_min          0.241
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         7153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0569P)²+0.5762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                6584
_reflns_number_total             7153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b201195f.txt
_cod_data_source_block           lfl33
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C27.80 H41.20 N6 Ni O11'
_cod_database_code               7011543
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_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
Ni1 Ni 0.143972(15) 0.393784(14) 0.778172(16) 0.01606(7) Uani 1 1 d . . .
O1 O 0.50457(9) 0.33246(9) 0.57706(11) 0.0240(2) Uani 1 1 d . . .
O2 O 0.17248(10) 0.02469(9) 0.63120(11) 0.0257(2) Uani 1 1 d . . .
O3 O 0.12820(9) 0.54145(9) 0.76426(11) 0.0237(2) Uani 1 1 d . . .
H3O H 0.1582 0.6040 0.8165 0.036 Uiso 1 1 d R . .
O4 O 0.12355(9) 0.31507(8) 0.57645(10) 0.0212(2) Uani 1 1 d . . .
H4O H 0.0515 0.2976 0.5614 0.032 Uiso 1 1 d R . .
O5 O -0.04001(9) 0.38108(9) 0.80082(10) 0.0218(2) Uani 1 1 d . . .
O6 O -0.10805(10) 0.29334(10) 0.59927(11) 0.0302(3) Uani 1 1 d . . .
O7 O -0.22329(10) 0.31414(10) 0.76280(12) 0.0306(3) Uani 1 1 d . . .
O8 O 0.20036(14) 0.74298(11) 0.93869(14) 0.0450(3) Uani 1 1 d . . .
O9 O 0.31435(18) 0.89324(14) 0.94697(17) 0.0662(5) Uani 1 1 d . . .
O10 O 0.29876(13) 0.75005(11) 0.77038(14) 0.0450(3) Uani 1 1 d . . .
O11 O 0.38631(11) 0.23487(10) 0.80202(12) 0.0202(3) Uani 0.80 1 d P . .
H11O H 0.3970 0.1932 0.7255 0.030 Uiso 0.80 1 calc PR . .
O12 O 0.4070(6) 0.1289(6) 0.9343(7) 0.0393(15) Uiso 0.20 1 d P . .
N1 N 0.12501(11) 0.24271(10) 0.81020(12) 0.0186(2) Uani 1 1 d . . .
H1N H 0.1840(17) 0.2124(15) 0.7776(18) 0.022 Uiso 1 1 d . . .
N2 N 0.17090(11) 0.46169(10) 0.97931(12) 0.0193(2) Uani 1 1 d . . .
H2N H 0.1492(16) 0.5242(16) 1.0176(18) 0.023 Uiso 1 1 d . . .
N3 N 0.32515(11) 0.43904(10) 0.77225(11) 0.0181(2) Uani 1 1 d . . .
H3N H 0.3570(17) 0.3877(16) 0.7622(18) 0.022 Uiso 1 1 d . . .
N4 N 0.41388(11) 0.10248(10) 0.53946(12) 0.0218(2) Uani 1 1 d . . .
N5 N -0.12507(11) 0.32887(10) 0.72025(12) 0.0208(2) Uani 1 1 d . . .
N6 N 0.27395(14) 0.79643(12) 0.88642(15) 0.0330(3) Uani 1 1 d . . .
C1 C 0.13260(14) 0.26899(13) 0.95393(14) 0.0244(3) Uani 1 1 d . . .
H1A H 0.2120 0.2677 0.9785 0.029 Uiso 1 1 calc R . .
H1B H 0.0775 0.2129 0.9766 0.029 Uiso 1 1 calc R . .
C2 C 0.10427(13) 0.38083(13) 1.03033(14) 0.0233(3) Uani 1 1 d . . .
H2A H 0.0200 0.3778 1.0221 0.028 Uiso 1 1 calc R . .
H2B H 0.1243 0.4030 1.1241 0.028 Uiso 1 1 calc R . .
C3 C 0.29806(13) 0.48352(13) 1.00660(14) 0.0230(3) Uani 1 1 d . . .
H3A H 0.3218 0.4162 1.0040 0.028 Uiso 1 1 calc R . .
H3B H 0.3174 0.5404 1.0948 0.028 Uiso 1 1 calc R . .
C4 C 0.36193(13) 0.52170(12) 0.90426(14) 0.0219(3) Uani 1 1 d . . .
H4A H 0.3440 0.5928 0.9126 0.026 Uiso 1 1 calc R . .
H4B H 0.4468 0.5315 0.9172 0.026 Uiso 1 1 calc R . .
C5 C 0.36737(12) 0.48356(12) 0.66899(14) 0.0198(3) Uani 1 1 d . . .
H5A H 0.3319 0.5474 0.6815 0.024 Uiso 1 1 calc R . .
H5B H 0.3409 0.4273 0.5823 0.024 Uiso 1 1 calc R . .
C6 C 0.49756(12) 0.51764(12) 0.66986(13) 0.0199(3) Uani 1 1 d . . .
C7 C 0.55172(14) 0.62709(13) 0.71765(14) 0.0239(3) Uani 1 1 d . . .
H7 H 0.5060 0.6819 0.7512 0.029 Uiso 1 1 calc R . .
C8 C 0.67252(14) 0.65755(13) 0.71692(15) 0.0266(3) Uani 1 1 d . . .
H8 H 0.7089 0.7325 0.7507 0.032 Uiso 1 1 calc R . .
C9 C 0.73877(13) 0.57770(14) 0.66661(15) 0.0253(3) Uani 1 1 d . . .
H9 H 0.8208 0.5984 0.6642 0.030 Uiso 1 1 calc R . .
C10 C 0.68686(13) 0.46675(13) 0.61912(14) 0.0227(3) Uani 1 1 d . . .
H10 H 0.7330 0.4123 0.5859 0.027 Uiso 1 1 calc R . .
C11 C 0.56645(12) 0.43771(12) 0.62144(13) 0.0196(3) Uani 1 1 d . . .
C12 C 0.56744(13) 0.24531(12) 0.51913(16) 0.0242(3) Uani 1 1 d . . .
H12A H 0.6140 0.2380 0.5866 0.029 Uiso 1 1 calc R . .
H12B H 0.6204 0.2595 0.4522 0.029 Uiso 1 1 calc R . .
C13 C 0.47742(13) 0.14338(12) 0.45769(15) 0.0219(3) Uani 1 1 d . . .
C14 C 0.46186(14) 0.09569(13) 0.32237(16) 0.0264(3) Uani 1 1 d . . .
H14 H 0.5089 0.1263 0.2675 0.032 Uiso 1 1 calc R . .
C15 C 0.37650(15) 0.00275(14) 0.26900(16) 0.0304(3) Uani 1 1 d . . .
H15 H 0.3632 -0.0309 0.1771 0.036 Uiso 1 1 calc R . .
C16 C 0.31126(14) -0.03975(13) 0.35285(17) 0.0284(3) Uani 1 1 d . . .
H16 H 0.2527 -0.1036 0.3190 0.034 Uiso 1 1 calc R . .
C17 C 0.33218(13) 0.01179(12) 0.48686(15) 0.0234(3) Uani 1 1 d . . .
C18 C 0.26426(14) -0.03511(13) 0.57924(17) 0.0266(3) Uani 1 1 d . . .
H18A H 0.2310 -0.1134 0.5322 0.032 Uiso 1 1 calc R . .
H18B H 0.3159 -0.0285 0.6512 0.032 Uiso 1 1 calc R . .
C19 C 0.09247(13) -0.01413(12) 0.70695(14) 0.0214(3) Uani 1 1 d . . .
C20 C 0.08987(14) -0.11081(13) 0.72663(16) 0.0254(3) Uani 1 1 d . . .
H20 H 0.1462 -0.1544 0.6882 0.031 Uiso 1 1 calc R . .
C21 C 0.00336(15) -0.14289(13) 0.80351(16) 0.0270(3) Uani 1 1 d . . .
H21 H 0.0012 -0.2088 0.8174 0.032 Uiso 1 1 calc R . .
C22 C -0.07936(14) -0.07995(13) 0.85985(15) 0.0250(3) Uani 1 1 d . . .
H22 H -0.1388 -0.1031 0.9107 0.030 Uiso 1 1 calc R . .
C23 C -0.07459(13) 0.01739(12) 0.84133(14) 0.0223(3) Uani 1 1 d . . .
H23 H -0.1306 0.0611 0.8809 0.027 Uiso 1 1 calc R . .
C24 C 0.01092(13) 0.05197(12) 0.76580(14) 0.0198(3) Uani 1 1 d . . .
C25 C 0.01738(13) 0.16035(12) 0.75108(14) 0.0207(3) Uani 1 1 d . . .
H25A H 0.0131 0.1474 0.6568 0.025 Uiso 1 1 calc R . .
H25B H -0.0511 0.1911 0.7924 0.025 Uiso 1 1 calc R . .
C26 C 0.07946(15) 0.55009(14) 0.65355(16) 0.0292(3) Uani 1 1 d . . .
H26A H 0.0019 0.5036 0.6328 0.044 Uiso 1 1 calc R . .
H26B H 0.1295 0.5264 0.5784 0.044 Uiso 1 1 calc R . .
H26C H 0.0735 0.6262 0.6734 0.044 Uiso 1 1 calc R . .
C27 C 0.17739(14) 0.22422(13) 0.50075(15) 0.0246(3) Uani 1 1 d . . .
H27A H 0.1544 0.1652 0.5340 0.037 Uiso 1 1 calc R . .
H27B H 0.2621 0.2479 0.5080 0.037 Uiso 1 1 calc R . .
H27C H 0.1522 0.1979 0.4089 0.037 Uiso 1 1 calc R . .
C28 C 0.4513(2) 0.2137(2) 0.8921(2) 0.0378(5) Uani 0.80 1 d P . .
H28A H 0.5325 0.2170 0.8658 0.057 Uiso 0.80 1 calc PR . .
H28B H 0.4188 0.1409 0.8926 0.057 Uiso 0.80 1 calc PR . .
H28C H 0.4474 0.2687 0.9799 0.057 Uiso 0.80 1 calc PR . .
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'
Ni Ni 0.3393 1.1124 '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'
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
N2 Ni1 O4 175.16(4) . . ?
N2 Ni1 O3 93.87(5) . . ?
O4 Ni1 O3 90.64(4) . . ?
N2 Ni1 N3 84.49(5) . . ?
O4 Ni1 N3 93.86(4) . . ?
O3 Ni1 N3 89.04(5) . . ?
N2 Ni1 O5 90.86(4) . . ?
O4 Ni1 O5 91.55(4) . . ?
O3 Ni1 O5 81.14(4) . . ?
N3 Ni1 O5 168.85(5) . . ?
N2 Ni1 N1 82.69(5) . . ?
O4 Ni1 N1 93.23(4) . . ?
O3 Ni1 N1 168.06(5) . . ?
N3 Ni1 N1 101.94(5) . . ?
O5 Ni1 N1 87.46(4) . . ?
C11 O1 C12 118.09(11) . . ?
C19 O2 C18 116.81(11) . . ?
C26 O3 Ni1 124.32(10) . . ?
C26 O3 H3O 109.5 . . ?
Ni1 O3 H3O 125.6 . . ?
C27 O4 Ni1 123.75(9) . . ?
C27 O4 H4O 109.5 . . ?
Ni1 O4 H4O 105.6 . . ?
N5 O5 Ni1 131.64(9) . . ?
C28 O11 H11O 109.5 . . ?
C1 N1 C25 110.78(11) . . ?
C1 N1 Ni1 108.35(9) . . ?
C25 N1 Ni1 115.29(9) . . ?
C1 N1 H1N 105.6(12) . . ?
C25 N1 H1N 107.4(12) . . ?
Ni1 N1 H1N 108.9(12) . . ?
C2 N2 C3 112.96(12) . . ?
C2 N2 Ni1 106.04(9) . . ?
C3 N2 Ni1 107.88(9) . . ?
C2 N2 H2N 109.6(12) . . ?
C3 N2 H2N 105.8(13) . . ?
Ni1 N2 H2N 114.7(12) . . ?
C4 N3 C5 110.55(11) . . ?
C4 N3 Ni1 105.47(9) . . ?
C5 N3 Ni1 115.05(9) . . ?
C4 N3 H3N 106.5(13) . . ?
C5 N3 H3N 107.7(13) . . ?
Ni1 N3 H3N 111.3(13) . . ?
C17 N4 C13 117.94(13) . . ?
O7 N5 O6 120.92(13) . . ?
O7 N5 O5 118.98(12) . . ?
O6 N5 O5 120.11(12) . . ?
O9 N6 O10 121.09(16) . . ?
O9 N6 O8 120.39(16) . . ?
O10 N6 O8 118.39(15) . . ?
N1 C1 C2 110.89(12) . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
N2 C2 C1 109.72(12) . . ?
N2 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N2 C3 C4 108.81(12) . . ?
N2 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
N2 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
N3 C4 C3 109.13(12) . . ?
N3 C4 H4A 109.9 . . ?
C3 C4 H4A 109.9 . . ?
N3 C4 H4B 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
N3 C5 C6 113.52(11) . . ?
N3 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
N3 C5 H5B 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C7 C6 C11 118.86(13) . . ?
C7 C6 C5 121.46(13) . . ?
C11 C6 C5 119.68(13) . . ?
C6 C7 C8 120.85(15) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C7 119.45(15) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 121.03(14) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 118.81(14) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
O1 C11 C10 124.80(14) . . ?
O1 C11 C6 114.21(12) . . ?
C10 C11 C6 120.99(14) . . ?
O1 C12 C13 106.13(12) . . ?
O1 C12 H12A 110.5 . . ?
C13 C12 H12A 110.5 . . ?
O1 C12 H12B 110.5 . . ?
C13 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
N4 C13 C14 122.75(14) . . ?
N4 C13 C12 116.83(13) . . ?
C14 C13 C12 120.42(14) . . ?
C15 C14 C13 118.91(15) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C16 C15 C14 118.47(15) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C15 C16 C17 119.44(15) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
N4 C17 C16 122.48(14) . . ?
N4 C17 C18 117.38(14) . . ?
C16 C17 C18 120.12(14) . . ?
O2 C18 C17 108.18(12) . . ?
O2 C18 H18A 110.1 . . ?
C17 C18 H18A 110.1 . . ?
O2 C18 H18B 110.1 . . ?
C17 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
O2 C19 C20 124.22(13) . . ?
O2 C19 C24 115.06(12) . . ?
C20 C19 C24 120.72(13) . . ?
C19 C20 C21 119.13(15) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C22 C21 C20 120.91(14) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 119.39(14) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C24 121.11(14) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C19 118.72(13) . . ?
C23 C24 C25 120.27(13) . . ?
C19 C24 C25 120.99(13) . . ?
N1 C25 C24 114.15(12) . . ?
N1 C25 H25A 108.7 . . ?
C24 C25 H25A 108.7 . . ?
N1 C25 H25B 108.7 . . ?
C24 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
O3 C26 H26A 109.5 . . ?
O3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C27 H27A 109.5 . . ?
O4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O11 C28 H28A 109.5 . . ?
O11 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O11 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
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
Ni1 N2 2.0730(12) . ?
Ni1 O4 2.0787(10) . ?
Ni1 O3 2.0940(11) . ?
Ni1 N3 2.0983(13) . ?
Ni1 O5 2.1427(11) . ?
Ni1 N1 2.1578(12) . ?
O1 C11 1.3720(18) . ?
O1 C12 1.4373(18) . ?
O2 C19 1.3798(17) . ?
O2 C18 1.4408(18) . ?
O3 C26 1.4269(19) . ?
O3 H3O 0.8400 . ?
O4 C27 1.4432(17) . ?
O4 H4O 0.8400 . ?
O5 N5 1.2752(16) . ?
O6 N5 1.2580(17) . ?
O7 N5 1.2301(17) . ?
O8 N6 1.268(2) . ?
O9 N6 1.227(2) . ?
O10 N6 1.245(2) . ?
O11 C28 1.424(2) . ?
O11 H11O 0.8400 . ?
N1 C1 1.4928(18) . ?
N1 C25 1.4960(19) . ?
N1 H1N 0.87(2) . ?
N2 C2 1.4786(19) . ?
N2 C3 1.4875(19) . ?
N2 H2N 0.87(2) . ?
N3 C4 1.4853(18) . ?
N3 C5 1.4951(17) . ?
N3 H3N 0.82(2) . ?
N4 C17 1.345(2) . ?
N4 C13 1.3458(19) . ?
C1 C2 1.519(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.514(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.506(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.390(2) . ?
C6 C11 1.404(2) . ?
C7 C8 1.397(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.400(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(2) . ?
C10 H10 0.9500 . ?
C12 C13 1.503(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.392(2) . ?
C14 C15 1.388(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.506(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.391(2) . ?
C19 C24 1.405(2) . ?
C20 C21 1.396(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.514(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3O O8 0.84 1.84 2.6695(19) 171.0 .
O3 H3O O10 0.84 2.49 3.0871(18) 128.5 .
O3 H3O N6 0.84 2.52 3.3108(19) 156.9 .
O4 H4O O6 0.84 1.89 2.6865(16) 157.0 .
O4 H4O N5 0.84 2.64 3.2555(16) 131.2 .
O11 H11O N4 0.84 1.98 2.8180(18) 174.8 .
N1 H1N O11 0.87(2) 2.35(2) 3.0876(18) 142.8(16) .
N1 H1N O2 0.87(2) 2.418(19) 3.0044(16) 125.3(15) .
N2 H2N O5 0.87(2) 2.40(2) 3.1305(16) 141.6(16) 2_567
N2 H2N O7 0.87(2) 2.623(19) 3.2551(18) 130.3(15) 2_567
N3 H3N O11 0.82(2) 2.35(2) 3.1079(18) 154.5(17) .
N3 H3N O1 0.82(2) 2.596(19) 3.0926(16) 120.4(15) .
O12 H28B O11 0.55 1.98 2.439(7) 143.6 .
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ni1 O3 C26 -163.58(12) . . . . ?
O4 Ni1 O3 C26 18.15(12) . . . . ?
N3 Ni1 O3 C26 112.00(12) . . . . ?
O5 Ni1 O3 C26 -73.31(11) . . . . ?
N1 Ni1 O3 C26 -90.8(2) . . . . ?
N2 Ni1 O4 C27 -10.5(6) . . . . ?
O3 Ni1 O4 C27 148.52(11) . . . . ?
N3 Ni1 O4 C27 59.43(11) . . . . ?
O5 Ni1 O4 C27 -130.33(11) . . . . ?
N1 Ni1 O4 C27 -42.78(11) . . . . ?
N2 Ni1 O5 N5 -166.21(12) . . . . ?
O4 Ni1 O5 N5 9.59(12) . . . . ?
O3 Ni1 O5 N5 100.00(12) . . . . ?
N3 Ni1 O5 N5 128.6(2) . . . . ?
N1 Ni1 O5 N5 -83.57(12) . . . . ?
N2 Ni1 N1 C1 3.98(9) . . . . ?
O4 Ni1 N1 C1 -178.62(9) . . . . ?
O3 Ni1 N1 C1 -69.9(2) . . . . ?
N3 Ni1 N1 C1 86.74(10) . . . . ?
O5 Ni1 N1 C1 -87.22(9) . . . . ?
N2 Ni1 N1 C25 128.74(10) . . . . ?
O4 Ni1 N1 C25 -53.86(10) . . . . ?
O3 Ni1 N1 C25 54.9(2) . . . . ?
N3 Ni1 N1 C25 -148.50(9) . . . . ?
O5 Ni1 N1 C25 37.54(9) . . . . ?
O4 Ni1 N2 C2 -61.6(5) . . . . ?
O3 Ni1 N2 C2 139.45(9) . . . . ?
N3 Ni1 N2 C2 -131.89(10) . . . . ?
O5 Ni1 N2 C2 58.27(9) . . . . ?
N1 Ni1 N2 C2 -29.06(9) . . . . ?
O4 Ni1 N2 C3 59.7(6) . . . . ?
O3 Ni1 N2 C3 -99.26(10) . . . . ?
N3 Ni1 N2 C3 -10.60(10) . . . . ?
O5 Ni1 N2 C3 179.56(9) . . . . ?
N1 Ni1 N2 C3 92.23(10) . . . . ?
N2 Ni1 N3 C4 -18.05(9) . . . . ?
O4 Ni1 N3 C4 166.51(9) . . . . ?
O3 Ni1 N3 C4 75.93(9) . . . . ?
O5 Ni1 N3 C4 47.7(3) . . . . ?
N1 Ni1 N3 C4 -99.37(9) . . . . ?
N2 Ni1 N3 C5 -140.15(10) . . . . ?
O4 Ni1 N3 C5 44.42(10) . . . . ?
O3 Ni1 N3 C5 -46.17(10) . . . . ?
O5 Ni1 N3 C5 -74.4(2) . . . . ?
N1 Ni1 N3 C5 138.54(9) . . . . ?
Ni1 O5 N5 O7 163.55(10) . . . . ?
Ni1 O5 N5 O6 -16.51(19) . . . . ?
C25 N1 C1 C2 -105.53(14) . . . . ?
Ni1 N1 C1 C2 21.86(14) . . . . ?
C3 N2 C2 C1 -68.14(15) . . . . ?
Ni1 N2 C2 C1 49.81(13) . . . . ?
N1 C1 C2 N2 -48.50(16) . . . . ?
C2 N2 C3 C4 154.18(12) . . . . ?
Ni1 N2 C3 C4 37.30(14) . . . . ?
C5 N3 C4 C3 168.54(12) . . . . ?
Ni1 N3 C4 C3 43.59(13) . . . . ?
N2 C3 C4 N3 -55.44(16) . . . . ?
C4 N3 C5 C6 59.29(16) . . . . ?
Ni1 N3 C5 C6 178.60(9) . . . . ?
N3 C5 C6 C7 -105.28(15) . . . . ?
N3 C5 C6 C11 74.78(16) . . . . ?
C11 C6 C7 C8 0.5(2) . . . . ?
C5 C6 C7 C8 -179.50(13) . . . . ?
C6 C7 C8 C9 0.7(2) . . . . ?
C7 C8 C9 C10 -1.5(2) . . . . ?
C8 C9 C10 C11 1.0(2) . . . . ?
C12 O1 C11 C10 -2.5(2) . . . . ?
C12 O1 C11 C6 176.68(12) . . . . ?
C9 C10 C11 O1 179.40(13) . . . . ?
C9 C10 C11 C6 0.2(2) . . . . ?
C7 C6 C11 O1 179.82(13) . . . . ?
C5 C6 C11 O1 -0.23(18) . . . . ?
C7 C6 C11 C10 -0.9(2) . . . . ?
C5 C6 C11 C10 179.01(13) . . . . ?
C11 O1 C12 C13 -169.51(12) . . . . ?
C17 N4 C13 C14 -0.1(2) . . . . ?
C17 N4 C13 C12 179.50(13) . . . . ?
O1 C12 C13 N4 -72.63(16) . . . . ?
O1 C12 C13 C14 106.95(15) . . . . ?
N4 C13 C14 C15 0.7(2) . . . . ?
C12 C13 C14 C15 -178.83(14) . . . . ?
C13 C14 C15 C16 -0.9(2) . . . . ?
C14 C15 C16 C17 0.5(2) . . . . ?
C13 N4 C17 C16 -0.4(2) . . . . ?
C13 N4 C17 C18 178.13(13) . . . . ?
C15 C16 C17 N4 0.2(2) . . . . ?
C15 C16 C17 C18 -178.31(15) . . . . ?
C19 O2 C18 C17 173.00(13) . . . . ?
N4 C17 C18 O2 82.03(17) . . . . ?
C16 C17 C18 O2 -99.41(16) . . . . ?
C18 O2 C19 C20 -5.5(2) . . . . ?
C18 O2 C19 C24 174.28(13) . . . . ?
O2 C19 C20 C21 -178.84(14) . . . . ?
C24 C19 C20 C21 1.4(2) . . . . ?
C19 C20 C21 C22 0.1(2) . . . . ?
C20 C21 C22 C23 -1.2(2) . . . . ?
C21 C22 C23 C24 0.8(2) . . . . ?
C22 C23 C24 C19 0.6(2) . . . . ?
C22 C23 C24 C25 -177.66(14) . . . . ?
O2 C19 C24 C23 178.48(13) . . . . ?
C20 C19 C24 C23 -1.8(2) . . . . ?
O2 C19 C24 C25 -3.3(2) . . . . ?
C20 C19 C24 C25 176.50(14) . . . . ?
C1 N1 C25 C24 -61.12(16) . . . . ?
Ni1 N1 C25 C24 175.40(9) . . . . ?
C23 C24 C25 N1 114.69(15) . . . . ?
C19 C24 C25 N1 -63.54(18) . . . . ?
